Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8256. 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 03-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other di ene\XYLENETSDIENE2optprod2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.47897 -0.34212 1.71454 C 0.30464 0.86014 0.84545 C -1.10168 0.94304 0.31098 C -1.58992 -0.35678 -0.21657 C -0.49861 -1.4292 -0.1983 C 0.07177 -1.5118 1.19488 H -2.81057 2.1579 -0.07348 H 0.94617 -0.2177 2.68454 H 0.65532 1.79573 1.31668 C -1.80452 2.07909 0.3134 H -0.80285 -2.40039 -0.63657 H 0.14867 -2.47619 1.67482 H -3.13929 -1.56166 -1.04248 O 0.53297 -0.96543 -1.10031 S 1.32 0.48209 -0.69196 O 0.55713 0.97701 -1.82948 C -2.82276 -0.60037 -0.66129 H -3.6098 0.14135 -0.67956 H -1.43206 3.01281 0.70769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4937 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5067 estimate D2E/DX2 ! ! R5 R(2,9) 1.1047 estimate D2E/DX2 ! ! R6 R(2,15) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.5302 estimate D2E/DX2 ! ! R10 R(4,17) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,11) 1.1081 estimate D2E/DX2 ! ! R13 R(5,14) 1.4467 estimate D2E/DX2 ! ! R14 R(6,12) 1.08 estimate D2E/DX2 ! ! R15 R(7,10) 1.0808 estimate D2E/DX2 ! ! R16 R(10,19) 1.0798 estimate D2E/DX2 ! ! R17 R(13,17) 1.0815 estimate D2E/DX2 ! ! R18 R(14,15) 1.6975 estimate D2E/DX2 ! ! R19 R(15,16) 1.4563 estimate D2E/DX2 ! ! R20 R(17,18) 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1322 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.5971 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2352 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0759 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.355 estimate D2E/DX2 ! ! A6 A(1,2,15) 104.5254 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.6409 estimate D2E/DX2 ! ! A8 A(3,2,15) 103.0016 estimate D2E/DX2 ! ! A9 A(9,2,15) 110.3372 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6217 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.4933 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.8824 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0024 estimate D2E/DX2 ! ! A14 A(3,4,17) 125.62 estimate D2E/DX2 ! ! A15 A(5,4,17) 122.3777 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6173 estimate D2E/DX2 ! ! A17 A(4,5,11) 114.4394 estimate D2E/DX2 ! ! A18 A(4,5,14) 106.0479 estimate D2E/DX2 ! ! A19 A(6,5,11) 114.9191 estimate D2E/DX2 ! ! A20 A(6,5,14) 108.9018 estimate D2E/DX2 ! ! A21 A(11,5,14) 103.3057 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1192 estimate D2E/DX2 ! ! A23 A(1,6,12) 125.7422 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.1119 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4443 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.6784 estimate D2E/DX2 ! ! A27 A(7,10,19) 112.8758 estimate D2E/DX2 ! ! A28 A(5,14,15) 116.9997 estimate D2E/DX2 ! ! A29 A(2,15,14) 96.762 estimate D2E/DX2 ! ! A30 A(2,15,16) 106.7006 estimate D2E/DX2 ! ! A31 A(14,15,16) 81.8956 estimate D2E/DX2 ! ! A32 A(4,17,13) 123.4154 estimate D2E/DX2 ! ! A33 A(4,17,18) 123.5915 estimate D2E/DX2 ! ! A34 A(13,17,18) 112.993 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.6928 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.923 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -59.7284 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -131.3606 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.9763 estimate D2E/DX2 ! ! D6 D(8,1,2,15) 118.2182 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.191 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 178.2826 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -177.6017 estimate D2E/DX2 ! ! D10 D(8,1,6,12) 0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -46.0613 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 134.5017 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -175.2937 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 5.2693 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 65.3369 estimate D2E/DX2 ! ! D16 D(15,2,3,10) -114.1002 estimate D2E/DX2 ! ! D17 D(1,2,15,14) 57.1246 estimate D2E/DX2 ! ! D18 D(1,2,15,16) 140.6569 estimate D2E/DX2 ! ! D19 D(3,2,15,14) -59.048 estimate D2E/DX2 ! ! D20 D(3,2,15,16) 24.4844 estimate D2E/DX2 ! ! D21 D(9,2,15,14) 179.3176 estimate D2E/DX2 ! ! D22 D(9,2,15,16) -97.15 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -5.01 estimate D2E/DX2 ! ! D24 D(2,3,4,17) 174.9617 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 174.4112 estimate D2E/DX2 ! ! D26 D(10,3,4,17) -5.6171 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 179.4622 estimate D2E/DX2 ! ! D28 D(2,3,10,19) -1.0076 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 0.0956 estimate D2E/DX2 ! ! D30 D(4,3,10,19) 179.6259 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 53.3721 estimate D2E/DX2 ! ! D32 D(3,4,5,11) -176.7278 estimate D2E/DX2 ! ! D33 D(3,4,5,14) -63.5384 estimate D2E/DX2 ! ! D34 D(17,4,5,6) -126.6007 estimate D2E/DX2 ! ! D35 D(17,4,5,11) 3.2995 estimate D2E/DX2 ! ! D36 D(17,4,5,14) 116.4889 estimate D2E/DX2 ! ! D37 D(3,4,17,13) 179.7348 estimate D2E/DX2 ! ! D38 D(3,4,17,18) -0.2117 estimate D2E/DX2 ! ! D39 D(5,4,17,13) -0.2963 estimate D2E/DX2 ! ! D40 D(5,4,17,18) 179.7572 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -52.2739 estimate D2E/DX2 ! ! D42 D(4,5,6,12) 129.4989 estimate D2E/DX2 ! ! D43 D(11,5,6,1) 178.0908 estimate D2E/DX2 ! ! D44 D(11,5,6,12) -0.1364 estimate D2E/DX2 ! ! D45 D(14,5,6,1) 62.7934 estimate D2E/DX2 ! ! D46 D(14,5,6,12) -115.4338 estimate D2E/DX2 ! ! D47 D(4,5,14,15) 62.9352 estimate D2E/DX2 ! ! D48 D(6,5,14,15) -53.7841 estimate D2E/DX2 ! ! D49 D(11,5,14,15) -176.3736 estimate D2E/DX2 ! ! D50 D(5,14,15,2) -2.961 estimate D2E/DX2 ! ! D51 D(5,14,15,16) -108.9479 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478970 -0.342117 1.714541 2 6 0 0.304637 0.860141 0.845448 3 6 0 -1.101678 0.943037 0.310983 4 6 0 -1.589922 -0.356776 -0.216567 5 6 0 -0.498613 -1.429200 -0.198299 6 6 0 0.071771 -1.511798 1.194880 7 1 0 -2.810572 2.157904 -0.073480 8 1 0 0.946174 -0.217696 2.684535 9 1 0 0.655317 1.795731 1.316679 10 6 0 -1.804516 2.079087 0.313399 11 1 0 -0.802853 -2.400385 -0.636566 12 1 0 0.148670 -2.476186 1.674819 13 1 0 -3.139290 -1.561659 -1.042479 14 8 0 0.532972 -0.965431 -1.100311 15 16 0 1.320000 0.482087 -0.691959 16 8 0 0.557125 0.977007 -1.829482 17 6 0 -2.822760 -0.600373 -0.661293 18 1 0 -3.609801 0.141353 -0.679564 19 1 0 -1.432055 3.012810 0.707694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493700 0.000000 3 C 2.473872 1.506734 0.000000 4 C 2.830143 2.489602 1.485330 0.000000 5 C 2.407566 2.641155 2.500113 1.530158 0.000000 6 C 1.343135 2.408822 2.860852 2.467282 1.507683 7 H 4.502023 3.497591 2.131674 2.798942 4.269432 8 H 1.083812 2.226105 3.342865 3.855842 3.444689 9 H 2.181693 1.104701 2.196712 3.467741 3.745249 10 C 3.611057 2.493478 1.335888 2.502068 3.778266 11 H 3.377461 3.748857 3.487924 2.229846 1.108080 12 H 2.159844 3.441404 3.887738 3.330457 2.241367 13 H 4.709591 4.614111 3.501032 2.129417 2.775493 14 O 2.883544 2.677840 2.882027 2.378685 1.446677 15 S 2.679158 1.880826 2.661370 3.065507 2.684040 16 O 3.782367 2.689360 2.708205 2.998380 3.092762 17 C 4.075869 3.766163 2.507899 1.333045 2.510573 18 H 4.762723 4.262058 2.813283 2.131293 3.518202 19 H 3.990149 2.769307 2.133187 3.497612 4.628562 6 7 8 9 10 6 C 0.000000 7 H 4.835633 0.000000 8 H 2.158322 5.230991 0.000000 9 H 3.360820 3.751813 2.451431 0.000000 10 C 4.146314 1.080757 4.296952 2.671636 0.000000 11 H 2.215570 5.012584 4.341997 4.852712 4.687369 12 H 1.079953 5.769615 2.599291 4.316738 5.139933 13 H 3.913972 3.857741 5.691036 5.588983 4.107926 14 O 2.403981 4.689231 3.880065 3.671624 4.090418 15 S 3.015595 4.500278 3.468451 2.490400 3.650172 16 O 3.946706 3.977367 4.685619 3.252427 3.373999 17 C 3.557300 2.820242 5.054292 4.663765 3.027598 18 H 4.449766 2.252239 5.674768 4.991311 2.828399 19 H 4.792799 1.800391 4.472141 2.491840 1.079831 11 12 13 14 15 11 H 0.000000 12 H 2.500728 0.000000 13 H 2.515386 4.362425 0.000000 14 O 2.014592 3.182988 3.720798 0.000000 15 S 3.580254 3.965480 4.917828 1.697490 0.000000 16 O 3.831366 4.936750 4.552767 2.074931 1.456325 17 C 2.705675 4.219655 1.081464 3.403960 4.281953 18 H 3.786983 5.149829 1.803701 4.308662 4.941578 19 H 5.612986 5.793367 5.186861 4.791306 3.992167 16 17 18 19 16 O 0.000000 17 C 3.908506 0.000000 18 H 4.402716 1.081631 0.000000 19 H 3.812951 4.106492 3.861648 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591926 0.907060 1.703018 2 6 0 -0.436123 -0.490417 1.199111 3 6 0 0.923405 -0.695774 0.582866 4 6 0 1.307173 0.407203 -0.334940 5 6 0 0.173878 1.418247 -0.521528 6 6 0 -0.282321 1.886089 0.837190 7 1 0 2.647632 -1.936295 0.403477 8 1 0 -0.971113 1.057187 2.707173 9 1 0 -0.704028 -1.258048 1.946996 10 6 0 1.674542 -1.769396 0.843109 11 1 0 0.396674 2.228524 -1.243784 12 1 0 -0.362622 2.945960 1.028307 13 1 0 2.726910 1.354329 -1.608405 14 8 0 -0.906893 0.695069 -1.155423 15 16 0 -1.591323 -0.589410 -0.281842 16 8 0 -0.903727 -1.375012 -1.297186 17 6 0 2.486705 0.536910 -0.942303 18 1 0 3.302175 -0.163352 -0.821606 19 1 0 1.378498 -2.557746 1.519050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3891762 1.1462885 1.0318416 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 356.5010806448 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=1902639. 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) = -0.585180150154E-03 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 1.0000 ********************************************************************** 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 -- -1.19075 -1.10196 -1.02731 -1.00659 -0.97088 Alpha occ. eigenvalues -- -0.89458 -0.86178 -0.78932 -0.77971 -0.70630 Alpha occ. eigenvalues -- -0.64216 -0.63375 -0.60653 -0.59690 -0.55224 Alpha occ. eigenvalues -- -0.54214 -0.52302 -0.51458 -0.50016 -0.48779 Alpha occ. eigenvalues -- -0.46604 -0.46069 -0.44379 -0.42333 -0.40610 Alpha occ. eigenvalues -- -0.38824 -0.36612 -0.35512 -0.32994 Alpha virt. eigenvalues -- -0.00308 0.00274 0.00669 0.03843 0.04115 Alpha virt. eigenvalues -- 0.07146 0.11695 0.12222 0.13342 0.14059 Alpha virt. eigenvalues -- 0.14085 0.15436 0.18452 0.18924 0.19071 Alpha virt. eigenvalues -- 0.20094 0.20298 0.20768 0.21007 0.21220 Alpha virt. eigenvalues -- 0.21342 0.21465 0.22161 0.22878 0.23137 Alpha virt. eigenvalues -- 0.23425 0.24231 0.25873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.104409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.424921 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.890007 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.012664 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843598 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251318 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 H 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 O 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 C 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 0.834827 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851320 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.826722 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374693 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851511 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835804 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 C 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 H 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 0.843716 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.574883 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809246 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.655416 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.330462 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840551 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843932 Mulliken charges: 1 1 C -0.104409 2 C -0.424921 3 C 0.109993 4 C -0.012664 5 C 0.156402 6 C -0.251318 7 H 0.165173 8 H 0.148680 9 H 0.173278 10 C -0.374693 11 H 0.148489 12 H 0.164196 13 H 0.156284 14 O -0.574883 15 S 1.190754 16 O -0.655416 17 C -0.330462 18 H 0.159449 19 H 0.156068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044271 2 C -0.251643 3 C 0.109993 4 C -0.012664 5 C 0.304891 6 C -0.087122 10 C -0.053452 14 O -0.574883 15 S 1.190754 16 O -0.655416 17 C -0.014729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6741 Y= 1.3199 Z= 4.5930 Tot= 5.0636 N-N= 3.565010806448D+02 E-N=-6.412674612312D+02 KE=-3.460023249782D+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 0.002963889 -0.001311214 -0.001282245 2 6 0.008708178 0.001637870 0.000871829 3 6 -0.004603319 0.000623271 0.001940030 4 6 -0.001011821 -0.000365735 0.001469214 5 6 0.000817441 0.000655373 -0.008443171 6 6 0.003256728 0.000859236 0.002732273 7 1 0.000498535 -0.000121479 -0.000847304 8 1 -0.001480692 0.000076569 0.000111063 9 1 -0.001244215 -0.000010409 -0.000099315 10 6 -0.000075007 0.000087358 0.002610611 11 1 -0.000591552 0.000121429 0.000173839 12 1 -0.000994359 0.000012332 0.000482612 13 1 0.000270554 0.000555640 -0.000273446 14 8 0.002220369 -0.061071792 0.028418865 15 16 -0.020807230 -0.003506573 0.000058123 16 8 0.011892175 0.062874686 -0.027692745 17 6 -0.000361695 -0.000977407 0.001096481 18 1 0.000561529 0.000075901 -0.000492997 19 1 -0.000019507 -0.000215056 -0.000833718 ------------------------------------------------------------------- Cartesian Forces: Max 0.062874686 RMS 0.013296634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049897000 RMS 0.010463274 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00849 0.01180 0.01267 0.01321 0.01775 Eigenvalues --- 0.01948 0.02063 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04911 0.05120 0.05425 0.07373 Eigenvalues --- 0.07925 0.08236 0.10561 0.11779 0.12952 Eigenvalues --- 0.13950 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18119 0.20664 0.21531 Eigenvalues --- 0.24998 0.25000 0.28041 0.28971 0.29907 Eigenvalues --- 0.31065 0.32006 0.32804 0.33168 0.34152 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37184 0.51651 0.58136 0.58792 Eigenvalues --- 0.93170 RFO step: Lambda=-6.20440246D-02 EMin= 8.49444083D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.05693066 RMS(Int)= 0.01035133 Iteration 2 RMS(Cart)= 0.01183599 RMS(Int)= 0.00065251 Iteration 3 RMS(Cart)= 0.00030271 RMS(Int)= 0.00058087 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00058087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82268 0.00144 0.00000 0.00381 0.00375 2.82643 R2 2.53816 -0.00601 0.00000 -0.00600 -0.00638 2.53177 R3 2.04811 -0.00053 0.00000 -0.00103 -0.00103 2.04708 R4 2.84731 0.00354 0.00000 0.00419 0.00422 2.85153 R5 2.08758 -0.00045 0.00000 -0.00092 -0.00092 2.08666 R6 3.55425 0.00277 0.00000 0.00050 0.00083 3.55507 R7 2.80687 0.00824 0.00000 0.01202 0.01209 2.81895 R8 2.52446 -0.00042 0.00000 -0.00053 -0.00053 2.52393 R9 2.89158 0.00524 0.00000 0.01222 0.01223 2.90381 R10 2.51909 -0.00048 0.00000 -0.00060 -0.00060 2.51849 R11 2.84911 -0.00241 0.00000 -0.00347 -0.00375 2.84536 R12 2.09397 -0.00001 0.00000 -0.00003 -0.00003 2.09394 R13 2.73382 -0.00840 0.00000 -0.00951 -0.00965 2.72417 R14 2.04082 0.00013 0.00000 0.00026 0.00026 2.04107 R15 2.04234 -0.00017 0.00000 -0.00033 -0.00033 2.04201 R16 2.04058 -0.00050 0.00000 -0.00096 -0.00096 2.03963 R17 2.04367 -0.00048 0.00000 -0.00092 -0.00092 2.04275 R18 3.20779 0.04059 0.00000 0.08038 0.08064 3.28843 R19 2.75206 0.03677 0.00000 0.03005 0.03005 2.78211 R20 2.04399 -0.00035 0.00000 -0.00067 -0.00067 2.04331 A1 2.02689 0.00657 0.00000 0.01484 0.01484 2.04173 A2 2.06991 -0.00316 0.00000 -0.00687 -0.00690 2.06301 A3 2.18577 -0.00339 0.00000 -0.00756 -0.00761 2.17816 A4 1.93864 -0.00384 0.00000 -0.00685 -0.00668 1.93196 A5 1.97842 -0.00452 0.00000 -0.02105 -0.02134 1.95708 A6 1.82431 0.00746 0.00000 0.01757 0.01821 1.84252 A7 1.98341 0.00537 0.00000 0.01798 0.01811 2.00152 A8 1.79772 0.00025 0.00000 -0.00289 -0.00362 1.79410 A9 1.92575 -0.00413 0.00000 -0.00285 -0.00268 1.92307 A10 1.96562 -0.00319 0.00000 -0.00768 -0.00788 1.95773 A11 2.13791 0.00126 0.00000 0.00305 0.00315 2.14106 A12 2.17961 0.00195 0.00000 0.00464 0.00474 2.18435 A13 1.95481 0.00264 0.00000 0.00996 0.00972 1.96453 A14 2.19248 -0.00106 0.00000 -0.00430 -0.00419 2.18829 A15 2.13589 -0.00158 0.00000 -0.00566 -0.00556 2.13034 A16 1.89573 -0.00254 0.00000 -0.00591 -0.00564 1.89009 A17 1.99734 0.00315 0.00000 0.00629 0.00627 2.00362 A18 1.85089 0.00069 0.00000 0.01203 0.01215 1.86304 A19 2.00572 -0.00126 0.00000 -0.00353 -0.00368 2.00204 A20 1.90069 0.00068 0.00000 -0.00904 -0.00964 1.89105 A21 1.80302 -0.00046 0.00000 0.00114 0.00136 1.80439 A22 2.00921 -0.00017 0.00000 -0.00352 -0.00372 2.00549 A23 2.19462 0.00010 0.00000 0.00188 0.00197 2.19659 A24 2.07889 0.00007 0.00000 0.00170 0.00179 2.08068 A25 2.15451 -0.00053 0.00000 -0.00191 -0.00193 2.15258 A26 2.15860 0.00039 0.00000 0.00145 0.00143 2.16003 A27 1.97006 0.00014 0.00000 0.00054 0.00052 1.97057 A28 2.04203 0.00242 0.00000 0.00088 0.00035 2.04238 A29 1.68882 -0.01009 0.00000 -0.01492 -0.01589 1.67292 A30 1.86228 0.01425 0.00000 0.06055 0.05757 1.91985 A31 1.42935 0.04990 0.00000 0.27271 0.26956 1.69891 A32 2.15401 0.00015 0.00000 0.00054 0.00053 2.15453 A33 2.15708 -0.00029 0.00000 -0.00106 -0.00107 2.15601 A34 1.97210 0.00014 0.00000 0.00052 0.00051 1.97261 D1 0.88476 0.00130 0.00000 -0.00186 -0.00185 0.88290 D2 -3.14025 0.00152 0.00000 -0.00093 -0.00064 -3.14089 D3 -1.04246 -0.00115 0.00000 -0.00458 -0.00406 -1.04652 D4 -2.29267 0.00185 0.00000 0.00966 0.00957 -2.28310 D5 -0.03449 0.00207 0.00000 0.01059 0.01078 -0.02371 D6 2.06330 -0.00061 0.00000 0.00694 0.00737 2.07066 D7 0.00333 0.00104 0.00000 0.01062 0.01090 0.01424 D8 3.11162 0.00085 0.00000 0.01258 0.01254 3.12416 D9 -3.09973 0.00042 0.00000 -0.00183 -0.00142 -3.10115 D10 0.00855 0.00023 0.00000 0.00014 0.00022 0.00877 D11 -0.80392 0.00056 0.00000 -0.00318 -0.00336 -0.80728 D12 2.34750 -0.00103 0.00000 -0.00384 -0.00394 2.34356 D13 -3.05945 0.00561 0.00000 0.01666 0.01673 -3.04272 D14 0.09197 0.00402 0.00000 0.01600 0.01616 0.10812 D15 1.14034 0.00768 0.00000 0.01273 0.01295 1.15330 D16 -1.99142 0.00609 0.00000 0.01206 0.01238 -1.97904 D17 0.99701 -0.01422 0.00000 -0.04981 -0.05015 0.94686 D18 2.45493 0.03635 0.00000 0.23672 0.23759 2.69252 D19 -1.03058 -0.01296 0.00000 -0.04786 -0.04832 -1.07890 D20 0.42733 0.03762 0.00000 0.23867 0.23942 0.66675 D21 3.12968 -0.01736 0.00000 -0.06595 -0.06622 3.06347 D22 -1.69559 0.03321 0.00000 0.22058 0.22152 -1.47406 D23 -0.08744 0.00298 0.00000 0.01381 0.01418 -0.07327 D24 3.05366 0.00071 0.00000 0.00694 0.00723 3.06089 D25 3.04405 0.00461 0.00000 0.01448 0.01475 3.05880 D26 -0.09804 0.00234 0.00000 0.00761 0.00781 -0.09023 D27 3.13221 0.00010 0.00000 -0.00662 -0.00667 3.12554 D28 -0.01759 0.00147 0.00000 0.00556 0.00551 -0.01208 D29 0.00167 -0.00166 0.00000 -0.00729 -0.00724 -0.00557 D30 3.13506 -0.00029 0.00000 0.00488 0.00493 3.14000 D31 0.93152 -0.00183 0.00000 -0.00795 -0.00805 0.92347 D32 -3.08448 -0.00319 0.00000 -0.01280 -0.01290 -3.09738 D33 -1.10895 -0.00172 0.00000 -0.00080 -0.00034 -1.10930 D34 -2.20960 0.00036 0.00000 -0.00134 -0.00137 -2.21097 D35 0.05759 -0.00100 0.00000 -0.00619 -0.00622 0.05137 D36 2.03311 0.00047 0.00000 0.00581 0.00634 2.03945 D37 3.13696 0.00084 0.00000 0.00015 0.00017 3.13713 D38 -0.00369 0.00178 0.00000 0.00852 0.00854 0.00484 D39 -0.00517 -0.00165 0.00000 -0.00738 -0.00740 -0.01257 D40 3.13736 -0.00071 0.00000 0.00099 0.00097 3.13833 D41 -0.91235 -0.00003 0.00000 -0.00172 -0.00196 -0.91432 D42 2.26018 0.00015 0.00000 -0.00355 -0.00350 2.25668 D43 3.10827 -0.00109 0.00000 -0.00225 -0.00261 3.10566 D44 -0.00238 -0.00091 0.00000 -0.00408 -0.00415 -0.00653 D45 1.09595 -0.00022 0.00000 0.00454 0.00429 1.10025 D46 -2.01470 -0.00004 0.00000 0.00271 0.00276 -2.01194 D47 1.09843 -0.01118 0.00000 -0.05833 -0.05901 1.03941 D48 -0.93871 -0.00891 0.00000 -0.05331 -0.05400 -0.99271 D49 -3.07830 -0.00752 0.00000 -0.04531 -0.04570 -3.12400 D50 -0.05168 0.01314 0.00000 0.06325 0.06425 0.01257 D51 -1.90150 -0.00658 0.00000 -0.02233 -0.02482 -1.92632 Item Value Threshold Converged? Maximum Force 0.049897 0.000450 NO RMS Force 0.010463 0.000300 NO Maximum Displacement 0.506187 0.001800 NO RMS Displacement 0.066301 0.001200 NO Predicted change in Energy=-3.866064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475971 -0.348889 1.697798 2 6 0 0.304483 0.851934 0.822763 3 6 0 -1.110623 0.937332 0.305884 4 6 0 -1.601756 -0.373576 -0.209433 5 6 0 -0.516588 -1.461215 -0.183349 6 6 0 0.057111 -1.523199 1.207391 7 1 0 -2.821604 2.149752 -0.068603 8 1 0 0.946302 -0.214990 2.664403 9 1 0 0.675990 1.773763 1.303910 10 6 0 -1.813121 2.073247 0.311885 11 1 0 -0.828967 -2.439483 -0.599548 12 1 0 0.125072 -2.478093 1.707542 13 1 0 -3.159253 -1.580557 -1.015710 14 8 0 0.523432 -1.031938 -1.084571 15 16 0 1.295481 0.487739 -0.734297 16 8 0 0.744550 1.244870 -1.870378 17 6 0 -2.837624 -0.617636 -0.644432 18 1 0 -3.619875 0.128395 -0.670446 19 1 0 -1.435406 3.010080 0.692171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495683 0.000000 3 C 2.471653 1.508967 0.000000 4 C 2.820477 2.490191 1.491725 0.000000 5 C 2.400241 2.652749 2.518979 1.536629 0.000000 6 C 1.339757 2.418758 2.868891 2.465941 1.505700 7 H 4.498598 3.500184 2.130178 2.806251 4.285481 8 H 1.083266 2.223037 3.334876 3.844045 3.435523 9 H 2.168134 1.104214 2.210804 3.476981 3.754899 10 C 3.609354 2.497369 1.335606 2.510655 3.797194 11 H 3.369161 3.760466 3.507423 2.239947 1.108065 12 H 2.157947 3.450232 3.893163 3.329523 2.240812 13 H 4.700531 4.614593 3.504749 2.129010 2.773219 14 O 2.865377 2.689765 2.912305 2.390759 1.441569 15 S 2.699375 1.881263 2.659595 3.067788 2.717639 16 O 3.917151 2.757003 2.876171 3.298978 3.429203 17 C 4.066716 3.766316 2.510689 1.332727 2.512257 18 H 4.755243 4.260724 2.811396 2.130097 3.520584 19 H 3.993409 2.775223 2.133303 3.505665 4.647929 6 7 8 9 10 6 C 0.000000 7 H 4.837947 0.000000 8 H 2.150571 5.220962 0.000000 9 H 3.355933 3.776020 2.424695 0.000000 10 C 4.151400 1.080584 4.287748 2.696197 0.000000 11 H 2.211275 5.031261 4.330511 4.862045 4.707866 12 H 1.080088 5.766675 2.590683 4.306356 5.139956 13 H 3.910303 3.863447 5.680105 5.598320 4.113984 14 O 2.389955 4.727008 3.860185 3.687827 4.129375 15 S 3.057382 4.489524 3.488110 2.488355 3.643040 16 O 4.196122 4.096665 4.768241 3.218777 3.462681 17 C 3.553700 2.826707 5.042679 4.675501 3.033974 18 H 4.446826 2.255069 5.664725 5.005974 2.830509 19 H 4.800383 1.800135 4.468032 2.522043 1.079325 11 12 13 14 15 11 H 0.000000 12 H 2.496867 0.000000 13 H 2.518170 4.359870 0.000000 14 O 2.011321 3.169534 3.723962 0.000000 15 S 3.619401 4.016041 4.919522 1.740164 0.000000 16 O 4.203025 5.200549 4.894198 2.418727 1.472227 17 C 2.712167 4.215525 1.080977 3.414977 4.279310 18 H 3.793177 5.145215 1.803302 4.322599 4.928887 19 H 5.633297 5.795353 5.192538 4.830296 3.981804 16 17 18 19 16 O 0.000000 17 C 4.219461 0.000000 18 H 4.662034 1.081274 0.000000 19 H 3.799320 4.112547 3.864290 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367842 1.076587 1.659261 2 6 0 -0.457497 -0.348620 1.214499 3 6 0 0.839558 -0.793156 0.584406 4 6 0 1.363750 0.207070 -0.390280 5 6 0 0.406947 1.392697 -0.590392 6 6 0 0.076321 1.966651 0.761790 7 1 0 2.342073 -2.294439 0.422360 8 1 0 -0.684941 1.319549 2.666179 9 1 0 -0.832414 -1.011215 2.014307 10 6 0 1.421200 -1.959162 0.877602 11 1 0 0.739815 2.137035 -1.340705 12 1 0 0.182881 3.029181 0.923858 13 1 0 2.877613 0.865844 -1.734498 14 8 0 -0.802463 0.858070 -1.164520 15 16 0 -1.649463 -0.349324 -0.240962 16 8 0 -1.366464 -1.493613 -1.122986 17 6 0 2.529812 0.123254 -1.030151 18 1 0 3.222006 -0.697965 -0.905166 19 1 0 1.022302 -2.666385 1.588699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3517113 1.1330818 0.9835856 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.4181914228 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 0.027698 -0.018640 0.079012 Ang= 9.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.269925435482E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004553237 0.002384896 -0.000120619 2 6 0.003680915 -0.000391854 -0.003069804 3 6 -0.002137227 -0.003722255 0.001132381 4 6 0.001699760 0.000632606 0.002208324 5 6 -0.002362088 0.008471353 -0.006725195 6 6 0.001647548 -0.001423191 0.001733141 7 1 0.000081740 0.000022151 -0.000623265 8 1 -0.000714680 0.000478403 0.000696815 9 1 -0.002173583 0.001537784 -0.001398986 10 6 0.000101014 -0.001411668 0.001146408 11 1 -0.000638173 0.000629601 -0.000664418 12 1 -0.000619122 -0.000066073 0.000418329 13 1 0.000011105 0.000100604 -0.000157102 14 8 0.008304390 -0.004829454 0.007987585 15 16 -0.023554489 -0.008271743 -0.013335092 16 8 0.011343085 0.005955470 0.010979667 17 6 0.000465280 -0.000346255 0.000403952 18 1 0.000062753 0.000226889 -0.000267620 19 1 0.000248536 0.000022737 -0.000344501 ------------------------------------------------------------------- Cartesian Forces: Max 0.023554489 RMS 0.005071794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009906546 RMS 0.002339995 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.64D-02 DEPred=-3.87D-02 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 5.0454D-01 1.5708D+00 Trust test= 6.83D-01 RLast= 5.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.01179 0.01287 0.01320 0.01773 Eigenvalues --- 0.01969 0.02078 0.02937 0.02937 0.02974 Eigenvalues --- 0.02975 0.04938 0.05156 0.05664 0.07772 Eigenvalues --- 0.08082 0.09404 0.10669 0.11589 0.13843 Eigenvalues --- 0.15139 0.15987 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.18256 0.20690 0.22140 Eigenvalues --- 0.24999 0.25000 0.28053 0.29108 0.29946 Eigenvalues --- 0.31176 0.32112 0.32804 0.33168 0.35528 Eigenvalues --- 0.35769 0.35809 0.35823 0.35906 0.36001 Eigenvalues --- 0.36016 0.37520 0.51617 0.58140 0.58792 Eigenvalues --- 0.95270 RFO step: Lambda=-1.07607468D-02 EMin= 8.48977255D-03 Quartic linear search produced a step of 0.61319. Iteration 1 RMS(Cart)= 0.04512054 RMS(Int)= 0.01357284 Iteration 2 RMS(Cart)= 0.01572562 RMS(Int)= 0.00173964 Iteration 3 RMS(Cart)= 0.00047126 RMS(Int)= 0.00166752 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00166752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82643 -0.00181 0.00230 -0.01011 -0.00822 2.81822 R2 2.53177 -0.00067 -0.00391 0.01414 0.00958 2.54135 R3 2.04708 0.00037 -0.00063 0.00236 0.00173 2.04881 R4 2.85153 -0.00044 0.00259 -0.00482 -0.00205 2.84948 R5 2.08666 -0.00006 -0.00056 0.00040 -0.00017 2.08650 R6 3.55507 -0.00433 0.00051 -0.03543 -0.03409 3.52099 R7 2.81895 -0.00281 0.00741 -0.03422 -0.02726 2.79169 R8 2.52393 -0.00139 -0.00033 -0.00334 -0.00367 2.52026 R9 2.90381 -0.00194 0.00750 -0.03028 -0.02329 2.88052 R10 2.51849 -0.00049 -0.00037 -0.00085 -0.00122 2.51727 R11 2.84536 0.00214 -0.00230 0.02962 0.02715 2.87251 R12 2.09394 -0.00013 -0.00002 -0.00058 -0.00059 2.09335 R13 2.72417 -0.00252 -0.00592 -0.00442 -0.01058 2.71359 R14 2.04107 0.00021 0.00016 0.00073 0.00089 2.04196 R15 2.04201 0.00014 -0.00020 0.00086 0.00066 2.04267 R16 2.03963 -0.00001 -0.00059 0.00063 0.00005 2.03967 R17 2.04275 -0.00004 -0.00056 0.00050 -0.00006 2.04269 R18 3.28843 -0.00415 0.04945 -0.08188 -0.03145 3.25698 R19 2.78211 -0.00965 0.01843 -0.03927 -0.02084 2.76126 R20 2.04331 0.00012 -0.00041 0.00100 0.00058 2.04390 A1 2.04173 -0.00056 0.00910 -0.02735 -0.01896 2.02277 A2 2.06301 0.00002 -0.00423 0.01123 0.00675 2.06976 A3 2.17816 0.00056 -0.00466 0.01710 0.01219 2.19035 A4 1.93196 0.00077 -0.00410 0.00590 0.00243 1.93439 A5 1.95708 -0.00118 -0.01308 0.03628 0.02288 1.97996 A6 1.84252 -0.00025 0.01117 -0.04301 -0.03048 1.81204 A7 2.00152 0.00020 0.01111 -0.03979 -0.02881 1.97271 A8 1.79410 -0.00029 -0.00222 0.02508 0.02146 1.81557 A9 1.92307 0.00083 -0.00164 0.01349 0.01228 1.93534 A10 1.95773 -0.00040 -0.00483 0.01401 0.00896 1.96669 A11 2.14106 0.00051 0.00193 -0.00468 -0.00281 2.13825 A12 2.18435 -0.00011 0.00291 -0.00956 -0.00670 2.17765 A13 1.96453 0.00028 0.00596 -0.00803 -0.00292 1.96162 A14 2.18829 -0.00009 -0.00257 0.00387 0.00171 2.19001 A15 2.13034 -0.00019 -0.00341 0.00421 0.00121 2.13155 A16 1.89009 -0.00024 -0.00346 0.00206 -0.00079 1.88930 A17 2.00362 -0.00041 0.00385 -0.02443 -0.02068 1.98294 A18 1.86304 0.00248 0.00745 0.03336 0.04179 1.90483 A19 2.00204 -0.00003 -0.00225 0.01020 0.00749 2.00953 A20 1.89105 -0.00086 -0.00591 -0.00915 -0.01683 1.87422 A21 1.80439 -0.00076 0.00083 -0.00969 -0.00819 1.79620 A22 2.00549 -0.00081 -0.00228 0.00494 0.00246 2.00795 A23 2.19659 0.00037 0.00121 -0.00264 -0.00144 2.19515 A24 2.08068 0.00044 0.00110 -0.00173 -0.00064 2.08005 A25 2.15258 -0.00009 -0.00118 0.00042 -0.00096 2.15162 A26 2.16003 -0.00009 0.00088 -0.00176 -0.00108 2.15895 A27 1.97057 0.00017 0.00032 0.00124 0.00136 1.97194 A28 2.04238 -0.00190 0.00021 -0.03765 -0.03696 2.00542 A29 1.67292 0.00207 -0.00974 0.04706 0.03545 1.70838 A30 1.91985 -0.00010 0.03530 -0.03207 -0.00823 1.91161 A31 1.69891 0.00895 0.16529 0.05367 0.21585 1.91476 A32 2.15453 0.00013 0.00032 0.00087 0.00114 2.15567 A33 2.15601 -0.00016 -0.00066 -0.00085 -0.00156 2.15444 A34 1.97261 0.00003 0.00031 -0.00012 0.00014 1.97275 D1 0.88290 -0.00009 -0.00114 -0.00976 -0.01102 0.87189 D2 -3.14089 -0.00015 -0.00039 -0.02896 -0.02933 3.11296 D3 -1.04652 0.00004 -0.00249 -0.01950 -0.02134 -1.06786 D4 -2.28310 0.00067 0.00587 0.03289 0.03845 -2.24465 D5 -0.02371 0.00061 0.00661 0.01370 0.02013 -0.00358 D6 2.07066 0.00080 0.00452 0.02316 0.02812 2.09879 D7 0.01424 0.00086 0.00669 0.01479 0.02175 0.03598 D8 3.12416 0.00100 0.00769 0.03661 0.04409 -3.11493 D9 -3.10115 0.00006 -0.00087 -0.03084 -0.03148 -3.13263 D10 0.00877 0.00019 0.00013 -0.00901 -0.00913 -0.00036 D11 -0.80728 -0.00114 -0.00206 -0.02861 -0.03141 -0.83869 D12 2.34356 -0.00061 -0.00241 -0.00260 -0.00534 2.33822 D13 -3.04272 -0.00034 0.01026 -0.05061 -0.04096 -3.08368 D14 0.10812 0.00018 0.00991 -0.02460 -0.01489 0.09323 D15 1.15330 -0.00126 0.00794 -0.06276 -0.05451 1.09879 D16 -1.97904 -0.00074 0.00759 -0.03675 -0.02845 -2.00749 D17 0.94686 -0.00052 -0.03075 0.05785 0.02618 0.97304 D18 2.69252 0.00991 0.14569 0.12852 0.27412 2.96664 D19 -1.07890 -0.00115 -0.02963 0.05748 0.02672 -1.05218 D20 0.66675 0.00927 0.14681 0.12815 0.27466 0.94142 D21 3.06347 -0.00164 -0.04060 0.08298 0.04182 3.10529 D22 -1.47406 0.00879 0.13584 0.15365 0.28976 -1.18430 D23 -0.07327 0.00000 0.00869 0.01588 0.02515 -0.04811 D24 3.06089 0.00029 0.00443 0.02190 0.02684 3.08772 D25 3.05880 -0.00053 0.00905 -0.01086 -0.00158 3.05722 D26 -0.09023 -0.00024 0.00479 -0.00485 0.00011 -0.09012 D27 3.12554 -0.00081 -0.00409 -0.03332 -0.03751 3.08803 D28 -0.01208 0.00005 0.00338 -0.00221 0.00106 -0.01102 D29 -0.00557 -0.00021 -0.00444 -0.00399 -0.00832 -0.01390 D30 3.14000 0.00064 0.00302 0.02712 0.03025 -3.11294 D31 0.92347 0.00039 -0.00494 -0.00992 -0.01506 0.90841 D32 -3.09738 -0.00020 -0.00791 -0.01399 -0.02206 -3.11944 D33 -1.10930 0.00023 -0.00021 -0.01760 -0.01699 -1.12629 D34 -2.21097 0.00011 -0.00084 -0.01571 -0.01668 -2.22765 D35 0.05137 -0.00048 -0.00381 -0.01978 -0.02368 0.02769 D36 2.03945 -0.00005 0.00389 -0.02338 -0.01861 2.02084 D37 3.13713 -0.00031 0.00010 -0.00825 -0.00813 3.12900 D38 0.00484 0.00012 0.00523 0.00645 0.01170 0.01654 D39 -0.01257 0.00001 -0.00454 -0.00175 -0.00631 -0.01888 D40 3.13833 0.00043 0.00060 0.01295 0.01353 -3.13133 D41 -0.91432 -0.00091 -0.00120 -0.01474 -0.01668 -0.93099 D42 2.25668 -0.00104 -0.00215 -0.03497 -0.03742 2.21927 D43 3.10566 -0.00012 -0.00160 0.00860 0.00619 3.11185 D44 -0.00653 -0.00024 -0.00254 -0.01164 -0.01455 -0.02108 D45 1.10025 0.00142 0.00263 0.02080 0.02316 1.12341 D46 -2.01194 0.00130 0.00169 0.00056 0.00242 -2.00952 D47 1.03941 -0.00271 -0.03619 0.02802 -0.00982 1.02959 D48 -0.99271 -0.00328 -0.03311 0.01286 -0.02197 -1.01468 D49 -3.12400 -0.00241 -0.02802 0.01073 -0.01828 3.14091 D50 0.01257 0.00305 0.03939 -0.03305 0.00936 0.02192 D51 -1.92632 0.00136 -0.01522 -0.01724 -0.04285 -1.96918 Item Value Threshold Converged? Maximum Force 0.009907 0.000450 NO RMS Force 0.002340 0.000300 NO Maximum Displacement 0.411065 0.001800 NO RMS Displacement 0.059202 0.001200 NO Predicted change in Energy=-7.997265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509340 -0.335530 1.679110 2 6 0 0.301833 0.844901 0.791638 3 6 0 -1.127138 0.912896 0.315066 4 6 0 -1.617679 -0.381389 -0.201280 5 6 0 -0.538460 -1.457799 -0.189766 6 6 0 0.064358 -1.512551 1.204587 7 1 0 -2.842766 2.117082 -0.053300 8 1 0 0.974657 -0.182053 2.646259 9 1 0 0.655762 1.793392 1.232311 10 6 0 -1.834547 2.043397 0.329432 11 1 0 -0.878566 -2.431489 -0.593957 12 1 0 0.110905 -2.460283 1.721542 13 1 0 -3.177290 -1.581735 -1.013432 14 8 0 0.510248 -1.082731 -1.096157 15 16 0 1.270176 0.423451 -0.743387 16 8 0 0.962076 1.389221 -1.795746 17 6 0 -2.855152 -0.623476 -0.630805 18 1 0 -3.634358 0.126180 -0.656871 19 1 0 -1.449822 2.986053 0.687733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491336 0.000000 3 C 2.469260 1.507880 0.000000 4 C 2.839398 2.484793 1.477301 0.000000 5 C 2.418692 2.640392 2.494312 1.524305 0.000000 6 C 1.344827 2.405099 2.844944 2.466828 1.520069 7 H 4.500352 3.495836 2.128176 2.786591 4.255376 8 H 1.084182 2.224172 3.324292 3.855958 3.458336 9 H 2.180224 1.104126 2.189828 3.457367 3.744157 10 C 3.602045 2.492819 1.333666 2.491640 3.769321 11 H 3.389124 3.748059 3.474626 2.214361 1.107752 12 H 2.162204 3.438810 3.858661 3.317687 2.253830 13 H 4.732236 4.609896 3.491592 2.129040 2.767167 14 O 2.874094 2.706099 2.941957 2.412624 1.435969 15 S 2.650173 1.863226 2.665894 3.046531 2.667726 16 O 3.905683 2.725209 3.007861 3.511768 3.596707 17 C 4.091263 3.761120 2.498228 1.332080 2.501534 18 H 4.779144 4.255389 2.801738 2.128892 3.508812 19 H 3.981716 2.768325 2.130959 3.486859 4.620434 6 7 8 9 10 6 C 0.000000 7 H 4.817456 0.000000 8 H 2.162703 5.210216 0.000000 9 H 3.358539 3.741292 2.450168 0.000000 10 C 4.125106 1.080934 4.267545 2.660702 0.000000 11 H 2.228971 4.983963 4.358141 4.851705 4.668099 12 H 1.080558 5.729442 2.606051 4.316245 5.099597 13 H 3.928445 3.836014 5.708862 5.579170 4.092410 14 O 2.382642 4.750690 3.877186 3.703380 4.159692 15 S 2.999450 4.501210 3.455961 2.481457 3.662577 16 O 4.269447 4.247673 4.711737 3.070230 3.572874 17 C 3.561272 2.800771 5.059786 4.651771 3.012623 18 H 4.453197 2.225895 5.678793 4.975313 2.808529 19 H 4.774654 1.801259 4.444189 2.480422 1.079349 11 12 13 14 15 11 H 0.000000 12 H 2.518217 0.000000 13 H 2.486398 4.366252 0.000000 14 O 2.000040 3.161732 3.722068 0.000000 15 S 3.576326 3.966826 4.886067 1.723520 0.000000 16 O 4.407958 5.283416 5.154896 2.608471 1.461196 17 C 2.679023 4.207718 1.080943 3.428321 4.257589 18 H 3.760321 5.135526 1.803613 4.339607 4.914296 19 H 5.596323 5.759098 5.171344 4.855836 4.001677 16 17 18 19 16 O 0.000000 17 C 4.469818 0.000000 18 H 4.900971 1.081584 0.000000 19 H 3.812453 4.091722 3.841749 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330750 1.000285 1.696681 2 6 0 -0.461658 -0.388117 1.168207 3 6 0 0.829658 -0.846258 0.538674 4 6 0 1.395184 0.151785 -0.392190 5 6 0 0.501305 1.377255 -0.542884 6 6 0 0.181535 1.906819 0.845611 7 1 0 2.257943 -2.405826 0.300171 8 1 0 -0.625698 1.195240 2.721595 9 1 0 -0.859145 -1.104297 1.908603 10 6 0 1.359127 -2.046103 0.780950 11 1 0 0.895706 2.129424 -1.254084 12 1 0 0.367102 2.947829 1.068028 13 1 0 2.931925 0.782162 -1.724054 14 8 0 -0.739816 0.983127 -1.148102 15 16 0 -1.627770 -0.207469 -0.273722 16 8 0 -1.660877 -1.454663 -1.034318 17 6 0 2.553194 0.035585 -1.040224 18 1 0 3.199210 -0.827795 -0.956190 19 1 0 0.917256 -2.772465 1.445888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3692098 1.1160836 0.9623823 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7029155401 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999381 -0.018102 -0.006721 0.029391 Ang= -4.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.316830847980E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002979360 -0.004312496 0.000713349 2 6 -0.000986166 0.001114525 0.000355098 3 6 0.001106211 0.002569268 0.000801869 4 6 -0.000534096 -0.001885475 -0.000284930 5 6 0.000317389 -0.003686943 0.002577471 6 6 0.000069079 0.001795091 0.000245768 7 1 -0.000424724 0.000109565 0.000679521 8 1 0.000183331 -0.000671810 -0.000830282 9 1 0.000348009 0.001019539 -0.000427471 10 6 -0.001022296 0.002967203 -0.001026101 11 1 -0.000019860 -0.001698769 0.001026038 12 1 0.000239861 0.000386965 -0.000912718 13 1 -0.000255517 -0.000222930 0.000188027 14 8 0.002007183 0.006828947 0.002374828 15 16 0.004912235 -0.001061901 -0.010143271 16 8 -0.000778431 -0.002920308 0.005549496 17 6 -0.001604202 -0.000597563 -0.002047819 18 1 -0.000405890 0.000002789 0.000486232 19 1 -0.000172757 0.000264303 0.000674895 ------------------------------------------------------------------- Cartesian Forces: Max 0.010143271 RMS 0.002361980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762792 RMS 0.001459789 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.69D-03 DEPred=-8.00D-04 R= 5.87D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-01 DXNew= 8.4853D-01 1.7077D+00 Trust test= 5.87D+00 RLast= 5.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00846 0.01181 0.01248 0.01331 0.01777 Eigenvalues --- 0.01925 0.02080 0.02937 0.02955 0.02975 Eigenvalues --- 0.02984 0.04223 0.05019 0.05194 0.06697 Eigenvalues --- 0.07828 0.08153 0.10565 0.11496 0.13238 Eigenvalues --- 0.14373 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.18188 0.20789 0.22677 Eigenvalues --- 0.24990 0.25011 0.28159 0.29776 0.29951 Eigenvalues --- 0.31216 0.32220 0.32823 0.33177 0.35525 Eigenvalues --- 0.35798 0.35819 0.35901 0.35970 0.36016 Eigenvalues --- 0.36157 0.37334 0.51562 0.58328 0.58921 Eigenvalues --- 0.95276 RFO step: Lambda=-7.25998477D-04 EMin= 8.45979214D-03 Quartic linear search produced a step of -0.11099. Iteration 1 RMS(Cart)= 0.01048169 RMS(Int)= 0.00018155 Iteration 2 RMS(Cart)= 0.00010610 RMS(Int)= 0.00015721 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81822 0.00301 0.00091 0.00657 0.00753 2.82575 R2 2.54135 -0.00279 -0.00106 -0.00441 -0.00545 2.53590 R3 2.04881 -0.00076 -0.00019 -0.00164 -0.00183 2.04697 R4 2.84948 0.00156 0.00023 0.00508 0.00529 2.85477 R5 2.08650 0.00082 0.00002 0.00213 0.00215 2.08865 R6 3.52099 0.00419 0.00378 0.01008 0.01381 3.53480 R7 2.79169 0.00433 0.00303 0.01067 0.01375 2.80545 R8 2.52026 0.00369 0.00041 0.00506 0.00547 2.52573 R9 2.88052 0.00218 0.00259 0.00520 0.00784 2.88836 R10 2.51727 0.00270 0.00014 0.00386 0.00399 2.52126 R11 2.87251 -0.00250 -0.00301 -0.00483 -0.00787 2.86464 R12 2.09335 0.00112 0.00007 0.00294 0.00300 2.09635 R13 2.71359 0.00242 0.00117 0.00483 0.00602 2.71961 R14 2.04196 -0.00077 -0.00010 -0.00174 -0.00184 2.04012 R15 2.04267 0.00016 -0.00007 0.00049 0.00042 2.04309 R16 2.03967 0.00039 -0.00001 0.00095 0.00095 2.04062 R17 2.04269 0.00021 0.00001 0.00049 0.00049 2.04318 R18 3.25698 -0.00322 0.00349 -0.01182 -0.00839 3.24859 R19 2.76126 -0.00576 0.00231 -0.00796 -0.00565 2.75561 R20 2.04390 0.00028 -0.00006 0.00077 0.00071 2.04460 A1 2.02277 0.00098 0.00210 0.00149 0.00364 2.02641 A2 2.06976 0.00002 -0.00075 0.00174 0.00093 2.07069 A3 2.19035 -0.00097 -0.00135 -0.00287 -0.00428 2.18607 A4 1.93439 -0.00055 -0.00027 -0.00444 -0.00475 1.92964 A5 1.97996 0.00107 -0.00254 0.00634 0.00379 1.98375 A6 1.81204 -0.00044 0.00338 0.00271 0.00600 1.81804 A7 1.97271 -0.00081 0.00320 -0.00642 -0.00319 1.96952 A8 1.81557 0.00158 -0.00238 0.00802 0.00572 1.82129 A9 1.93534 -0.00079 -0.00136 -0.00540 -0.00680 1.92854 A10 1.96669 -0.00147 -0.00099 -0.00442 -0.00544 1.96125 A11 2.13825 -0.00004 0.00031 0.00005 0.00032 2.13857 A12 2.17765 0.00151 0.00074 0.00483 0.00554 2.18320 A13 1.96162 -0.00063 0.00032 -0.00204 -0.00163 1.95999 A14 2.19001 0.00086 -0.00019 0.00298 0.00275 2.19275 A15 2.13155 -0.00023 -0.00013 -0.00094 -0.00112 2.13043 A16 1.88930 0.00098 0.00009 0.00010 0.00012 1.88941 A17 1.98294 0.00008 0.00230 0.00452 0.00683 1.98976 A18 1.90483 -0.00117 -0.00464 0.00072 -0.00401 1.90081 A19 2.00953 -0.00102 -0.00083 -0.00890 -0.00969 1.99984 A20 1.87422 -0.00045 0.00187 -0.00361 -0.00157 1.87265 A21 1.79620 0.00146 0.00091 0.00737 0.00822 1.80441 A22 2.00795 0.00012 -0.00027 -0.00095 -0.00124 2.00671 A23 2.19515 0.00038 0.00016 0.00282 0.00296 2.19811 A24 2.08005 -0.00050 0.00007 -0.00195 -0.00190 2.07815 A25 2.15162 0.00031 0.00011 0.00182 0.00181 2.15343 A26 2.15895 -0.00001 0.00012 0.00008 0.00008 2.15903 A27 1.97194 -0.00027 -0.00015 -0.00098 -0.00125 1.97069 A28 2.00542 0.00337 0.00410 0.01358 0.01766 2.02308 A29 1.70838 -0.00226 -0.00393 -0.00949 -0.01334 1.69504 A30 1.91161 -0.00344 0.00091 -0.02235 -0.02042 1.89119 A31 1.91476 0.00166 -0.02396 0.02853 0.00433 1.91909 A32 2.15567 0.00012 -0.00013 0.00096 0.00079 2.15646 A33 2.15444 0.00003 0.00017 0.00002 0.00015 2.15459 A34 1.97275 -0.00013 -0.00002 -0.00057 -0.00064 1.97211 D1 0.87189 0.00138 0.00122 0.00935 0.01062 0.88251 D2 3.11296 0.00068 0.00326 0.00202 0.00533 3.11829 D3 -1.06786 0.00001 0.00237 0.00063 0.00301 -1.06485 D4 -2.24465 0.00039 -0.00427 -0.00519 -0.00944 -2.25410 D5 -0.00358 -0.00031 -0.00223 -0.01252 -0.01473 -0.01831 D6 2.09879 -0.00097 -0.00312 -0.01391 -0.01706 2.08173 D7 0.03598 -0.00072 -0.00241 -0.00394 -0.00635 0.02964 D8 -3.11493 -0.00123 -0.00489 -0.01499 -0.01988 -3.13482 D9 -3.13263 0.00036 0.00349 0.01182 0.01532 -3.11731 D10 -0.00036 -0.00015 0.00101 0.00077 0.00178 0.00142 D11 -0.83869 0.00040 0.00349 -0.00438 -0.00083 -0.83952 D12 2.33822 0.00018 0.00059 -0.01845 -0.01777 2.32044 D13 -3.08368 0.00008 0.00455 -0.00397 0.00063 -3.08305 D14 0.09323 -0.00014 0.00165 -0.01803 -0.01631 0.07692 D15 1.09879 0.00047 0.00605 0.00092 0.00695 1.10574 D16 -2.00749 0.00024 0.00316 -0.01314 -0.00999 -2.01748 D17 0.97304 -0.00068 -0.00291 -0.00335 -0.00616 0.96688 D18 2.96664 -0.00094 -0.03043 0.01695 -0.01326 2.95337 D19 -1.05218 -0.00052 -0.00297 -0.00270 -0.00562 -1.05780 D20 0.94142 -0.00078 -0.03049 0.01761 -0.01272 0.92869 D21 3.10529 -0.00008 -0.00464 0.00300 -0.00164 3.10365 D22 -1.18430 -0.00034 -0.03216 0.02330 -0.00874 -1.19304 D23 -0.04811 0.00060 -0.00279 0.00209 -0.00071 -0.04883 D24 3.08772 0.00056 -0.00298 0.00231 -0.00069 3.08704 D25 3.05722 0.00079 0.00018 0.01640 0.01661 3.07384 D26 -0.09012 0.00075 -0.00001 0.01663 0.01664 -0.07349 D27 3.08803 0.00073 0.00416 0.02317 0.02738 3.11540 D28 -0.01102 -0.00044 -0.00012 -0.00554 -0.00562 -0.01663 D29 -0.01390 0.00054 0.00092 0.00758 0.00847 -0.00543 D30 -3.11294 -0.00062 -0.00336 -0.02113 -0.02452 -3.13746 D31 0.90841 0.00032 0.00167 0.00409 0.00578 0.91419 D32 -3.11944 -0.00016 0.00245 -0.00424 -0.00180 -3.12124 D33 -1.12629 0.00095 0.00189 0.00793 0.00975 -1.11654 D34 -2.22765 0.00036 0.00185 0.00386 0.00575 -2.22190 D35 0.02769 -0.00013 0.00263 -0.00447 -0.00184 0.02585 D36 2.02084 0.00098 0.00207 0.00770 0.00971 2.03055 D37 3.12900 0.00028 0.00090 0.00642 0.00733 3.13633 D38 0.01654 -0.00046 -0.00130 -0.01227 -0.01356 0.00298 D39 -0.01888 0.00024 0.00070 0.00667 0.00736 -0.01152 D40 -3.13133 -0.00050 -0.00150 -0.01203 -0.01354 3.13832 D41 -0.93099 -0.00025 0.00185 -0.00318 -0.00128 -0.93227 D42 2.21927 0.00022 0.00415 0.00706 0.01123 2.23050 D43 3.11185 -0.00040 -0.00069 -0.00237 -0.00299 3.10886 D44 -0.02108 0.00007 0.00161 0.00788 0.00952 -0.01156 D45 1.12341 -0.00135 -0.00257 -0.00421 -0.00678 1.11663 D46 -2.00952 -0.00088 -0.00027 0.00603 0.00573 -2.00379 D47 1.02959 0.00121 0.00109 -0.00264 -0.00143 1.02816 D48 -1.01468 0.00092 0.00244 -0.00115 0.00141 -1.01327 D49 3.14091 0.00155 0.00203 0.00696 0.00905 -3.13322 D50 0.02192 -0.00128 -0.00104 0.00108 -0.00020 0.02172 D51 -1.96918 0.00304 0.00476 0.02124 0.02705 -1.94213 Item Value Threshold Converged? Maximum Force 0.005763 0.000450 NO RMS Force 0.001460 0.000300 NO Maximum Displacement 0.040683 0.001800 NO RMS Displacement 0.010463 0.001200 NO Predicted change in Energy=-4.383212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497737 -0.336334 1.678340 2 6 0 0.305736 0.845576 0.782679 3 6 0 -1.124900 0.921187 0.303392 4 6 0 -1.618982 -0.381870 -0.208369 5 6 0 -0.536911 -1.461157 -0.187379 6 6 0 0.055666 -1.512420 1.206960 7 1 0 -2.848942 2.129830 -0.031772 8 1 0 0.968726 -0.186312 2.642192 9 1 0 0.662660 1.795945 1.219729 10 6 0 -1.832614 2.054705 0.329243 11 1 0 -0.870340 -2.442266 -0.583470 12 1 0 0.107676 -2.460751 1.720250 13 1 0 -3.179991 -1.591416 -1.010903 14 8 0 0.519416 -1.080071 -1.087440 15 16 0 1.287103 0.421079 -0.752126 16 8 0 0.958446 1.390969 -1.790235 17 6 0 -2.857108 -0.628526 -0.639970 18 1 0 -3.640694 0.117227 -0.661835 19 1 0 -1.449108 2.992143 0.703692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495321 0.000000 3 C 2.470788 1.510679 0.000000 4 C 2.835886 2.488642 1.484579 0.000000 5 C 2.411770 2.640471 2.502428 1.528456 0.000000 6 C 1.341941 2.408879 2.851774 2.466931 1.515902 7 H 4.495188 3.502090 2.132012 2.802254 4.273744 8 H 1.083212 2.227586 3.328635 3.854890 3.449442 9 H 2.187268 1.105265 2.190947 3.462404 3.745350 10 C 3.601065 2.498027 1.336560 2.504309 3.782464 11 H 3.379700 3.749590 3.487713 2.224050 1.109341 12 H 2.160336 3.442393 3.868363 3.320040 2.248050 13 H 4.725774 4.615859 3.501991 2.131621 2.771466 14 O 2.864115 2.692790 2.939935 2.415160 1.439154 15 S 2.665322 1.870536 2.679922 3.063614 2.681190 16 O 3.902159 2.709866 2.990702 3.505481 3.597203 17 C 4.088389 3.768353 2.508403 1.334194 2.506277 18 H 4.775851 4.265140 2.811980 2.131208 3.514238 19 H 3.977299 2.773710 2.134060 3.499240 4.632277 6 7 8 9 10 6 C 0.000000 7 H 4.820497 0.000000 8 H 2.156881 5.204728 0.000000 9 H 3.363613 3.742871 2.458948 0.000000 10 C 4.130420 1.081156 4.268419 2.662014 0.000000 11 H 2.219852 5.012315 4.344697 4.854282 4.688472 12 H 1.079584 5.734510 2.600857 4.321805 5.107736 13 H 3.923599 3.862119 5.703619 5.587119 4.111643 14 O 2.380391 4.771136 3.861456 3.689853 4.167236 15 S 3.015440 4.532727 3.462901 2.483626 3.683847 16 O 4.269410 4.258441 4.704714 3.051455 3.566897 17 C 3.560431 2.824624 5.060153 4.661041 3.031285 18 H 4.450980 2.252647 5.679391 4.987708 2.829347 19 H 4.775847 1.801118 4.439176 2.481279 1.079851 11 12 13 14 15 11 H 0.000000 12 H 2.502795 0.000000 13 H 2.498225 4.361615 0.000000 14 O 2.010220 3.155777 3.735364 0.000000 15 S 3.589116 3.976007 4.906325 1.719078 0.000000 16 O 4.415250 5.280442 5.160295 2.606283 1.458208 17 C 2.690741 4.209231 1.081204 3.435845 4.276532 18 H 3.772533 5.135229 1.803762 4.349848 4.937981 19 H 5.614674 5.761165 5.190838 4.864788 4.026987 16 17 18 19 16 O 0.000000 17 C 4.467653 0.000000 18 H 4.903855 1.081958 0.000000 19 H 3.818343 4.110612 3.864305 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313311 0.990403 1.701527 2 6 0 -0.463438 -0.395482 1.160444 3 6 0 0.826584 -0.860070 0.526289 4 6 0 1.397906 0.151140 -0.398384 5 6 0 0.504863 1.384262 -0.532774 6 6 0 0.196810 1.901385 0.858501 7 1 0 2.266309 -2.417485 0.309198 8 1 0 -0.612473 1.183631 2.724519 9 1 0 -0.864872 -1.117329 1.894881 10 6 0 1.356777 -2.061891 0.773098 11 1 0 0.895520 2.150167 -1.233784 12 1 0 0.378075 2.941583 1.083520 13 1 0 2.938424 0.797724 -1.722219 14 8 0 -0.744543 0.992413 -1.129937 15 16 0 -1.643132 -0.200027 -0.277967 16 8 0 -1.656676 -1.447142 -1.033540 17 6 0 2.555926 0.040666 -1.051726 18 1 0 3.206515 -0.820050 -0.970894 19 1 0 0.919665 -2.782462 1.448219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3675098 1.1130232 0.9575795 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.4688365541 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003194 -0.001154 0.001201 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.321738141624E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314619 0.000852640 -0.000092980 2 6 -0.001141333 -0.000123699 0.000993659 3 6 -0.000387638 0.000753989 0.000044606 4 6 -0.000294590 0.000234916 -0.000771390 5 6 -0.001347944 -0.000621017 0.000523399 6 6 0.000040515 -0.000131680 -0.000229262 7 1 0.000290347 -0.000063506 -0.000114516 8 1 -0.000071681 0.000078554 -0.000130963 9 1 0.000074973 -0.000027203 -0.000346245 10 6 0.000312810 -0.001667015 0.000584318 11 1 0.000224599 0.000078551 -0.000008595 12 1 -0.000075717 -0.000025916 -0.000100613 13 1 0.000150933 0.000135372 -0.000076864 14 8 0.001525801 0.003805101 0.001515566 15 16 -0.000476129 -0.002262140 -0.004681594 16 8 -0.000014606 -0.001177730 0.002621456 17 6 0.001140031 0.000178510 0.000583317 18 1 0.000165842 0.000040753 -0.000030620 19 1 0.000198405 -0.000058481 -0.000282678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004681594 RMS 0.001085708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003306108 RMS 0.000595440 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -4.91D-04 DEPred=-4.38D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 1.4270D+00 2.8095D-01 Trust test= 1.12D+00 RLast= 9.37D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00833 0.01173 0.01266 0.01337 0.01781 Eigenvalues --- 0.01928 0.02073 0.02934 0.02963 0.02972 Eigenvalues --- 0.03130 0.04104 0.05036 0.05215 0.06684 Eigenvalues --- 0.07623 0.08177 0.10187 0.11047 0.12502 Eigenvalues --- 0.13642 0.15979 0.15998 0.16000 0.16000 Eigenvalues --- 0.16001 0.16053 0.18151 0.20124 0.21494 Eigenvalues --- 0.24998 0.25061 0.28229 0.29258 0.30121 Eigenvalues --- 0.31156 0.31810 0.32813 0.33177 0.35503 Eigenvalues --- 0.35799 0.35818 0.35907 0.35967 0.36015 Eigenvalues --- 0.36793 0.39563 0.51530 0.58537 0.64623 Eigenvalues --- 0.92541 RFO step: Lambda=-1.80509394D-04 EMin= 8.32598470D-03 Quartic linear search produced a step of 0.13985. Iteration 1 RMS(Cart)= 0.01053466 RMS(Int)= 0.00006741 Iteration 2 RMS(Cart)= 0.00006731 RMS(Int)= 0.00002116 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82575 -0.00073 0.00105 -0.00248 -0.00143 2.82431 R2 2.53590 0.00011 -0.00076 0.00023 -0.00055 2.53535 R3 2.04697 -0.00014 -0.00026 -0.00060 -0.00085 2.04612 R4 2.85477 -0.00084 0.00074 -0.00253 -0.00179 2.85298 R5 2.08865 -0.00014 0.00030 -0.00030 0.00000 2.08865 R6 3.53480 0.00115 0.00193 0.00671 0.00864 3.54344 R7 2.80545 -0.00097 0.00192 -0.00212 -0.00019 2.80526 R8 2.52573 -0.00194 0.00076 -0.00350 -0.00273 2.52300 R9 2.88836 -0.00081 0.00110 -0.00260 -0.00149 2.88687 R10 2.52126 -0.00157 0.00056 -0.00281 -0.00225 2.51901 R11 2.86464 -0.00041 -0.00110 -0.00073 -0.00184 2.86280 R12 2.09635 -0.00013 0.00042 -0.00022 0.00020 2.09655 R13 2.71961 0.00033 0.00084 0.00104 0.00189 2.72149 R14 2.04012 -0.00003 -0.00026 -0.00024 -0.00050 2.03962 R15 2.04309 -0.00024 0.00006 -0.00074 -0.00068 2.04241 R16 2.04062 -0.00008 0.00013 -0.00018 -0.00005 2.04058 R17 2.04318 -0.00014 0.00007 -0.00042 -0.00035 2.04283 R18 3.24859 -0.00331 -0.00117 -0.01219 -0.01336 3.23523 R19 2.75561 -0.00265 -0.00079 -0.00401 -0.00480 2.75081 R20 2.04460 -0.00009 0.00010 -0.00023 -0.00013 2.04447 A1 2.02641 -0.00006 0.00051 -0.00054 -0.00004 2.02637 A2 2.07069 -0.00007 0.00013 -0.00027 -0.00014 2.07055 A3 2.18607 0.00013 -0.00060 0.00080 0.00019 2.18626 A4 1.92964 0.00006 -0.00066 -0.00309 -0.00376 1.92588 A5 1.98375 -0.00007 0.00053 0.00269 0.00321 1.98696 A6 1.81804 0.00027 0.00084 0.00450 0.00533 1.82337 A7 1.96952 0.00008 -0.00045 -0.00076 -0.00119 1.96833 A8 1.82129 -0.00032 0.00080 -0.00041 0.00039 1.82168 A9 1.92854 -0.00002 -0.00095 -0.00283 -0.00378 1.92476 A10 1.96125 0.00010 -0.00076 0.00044 -0.00038 1.96088 A11 2.13857 0.00010 0.00005 0.00024 0.00031 2.13888 A12 2.18320 -0.00020 0.00078 -0.00074 0.00005 2.18325 A13 1.95999 0.00000 -0.00023 0.00056 0.00029 1.96028 A14 2.19275 -0.00011 0.00038 -0.00064 -0.00024 2.19252 A15 2.13043 0.00012 -0.00016 0.00008 -0.00006 2.13037 A16 1.88941 0.00023 0.00002 0.00193 0.00193 1.89134 A17 1.98976 0.00013 0.00095 0.00316 0.00413 1.99389 A18 1.90081 -0.00070 -0.00056 -0.00479 -0.00538 1.89543 A19 1.99984 -0.00006 -0.00136 0.00039 -0.00099 1.99886 A20 1.87265 0.00009 -0.00022 -0.00163 -0.00182 1.87083 A21 1.80441 0.00025 0.00115 0.00010 0.00125 1.80567 A22 2.00671 -0.00033 -0.00017 -0.00005 -0.00024 2.00647 A23 2.19811 0.00028 0.00041 0.00113 0.00154 2.19965 A24 2.07815 0.00004 -0.00027 -0.00112 -0.00139 2.07675 A25 2.15343 -0.00003 0.00025 -0.00017 0.00005 2.15348 A26 2.15903 -0.00013 0.00001 -0.00097 -0.00099 2.15804 A27 1.97069 0.00016 -0.00017 0.00103 0.00083 1.97152 A28 2.02308 0.00104 0.00247 0.00667 0.00914 2.03222 A29 1.69504 -0.00040 -0.00187 -0.00333 -0.00523 1.68981 A30 1.89119 -0.00144 -0.00286 -0.01306 -0.01586 1.87533 A31 1.91909 0.00052 0.00061 0.01250 0.01300 1.93209 A32 2.15646 -0.00002 0.00011 -0.00008 0.00002 2.15648 A33 2.15459 -0.00011 0.00002 -0.00088 -0.00087 2.15372 A34 1.97211 0.00013 -0.00009 0.00092 0.00082 1.97293 D1 0.88251 0.00010 0.00149 0.00158 0.00307 0.88558 D2 3.11829 0.00019 0.00075 0.00012 0.00087 3.11917 D3 -1.06485 0.00031 0.00042 0.00109 0.00153 -1.06332 D4 -2.25410 -0.00008 -0.00132 0.00260 0.00126 -2.25284 D5 -0.01831 0.00001 -0.00206 0.00113 -0.00093 -0.01925 D6 2.08173 0.00013 -0.00239 0.00210 -0.00028 2.08145 D7 0.02964 -0.00015 -0.00089 0.00282 0.00193 0.03157 D8 -3.13482 -0.00023 -0.00278 0.00041 -0.00238 -3.13720 D9 -3.11731 0.00005 0.00214 0.00172 0.00387 -3.11345 D10 0.00142 -0.00003 0.00025 -0.00068 -0.00044 0.00098 D11 -0.83952 -0.00027 -0.00012 -0.01304 -0.01314 -0.85267 D12 2.32044 -0.00012 -0.00249 -0.00977 -0.01224 2.30820 D13 -3.08305 -0.00028 0.00009 -0.01348 -0.01339 -3.09644 D14 0.07692 -0.00014 -0.00228 -0.01021 -0.01249 0.06443 D15 1.10574 -0.00010 0.00097 -0.00938 -0.00842 1.09732 D16 -2.01748 0.00005 -0.00140 -0.00611 -0.00752 -2.02500 D17 0.96688 0.00007 -0.00086 -0.00700 -0.00784 0.95904 D18 2.95337 0.00006 -0.00185 0.00155 -0.00025 2.95312 D19 -1.05780 0.00003 -0.00079 -0.00524 -0.00601 -1.06381 D20 0.92869 0.00002 -0.00178 0.00331 0.00158 0.93027 D21 3.10365 0.00015 -0.00023 -0.00259 -0.00283 3.10082 D22 -1.19304 0.00013 -0.00122 0.00596 0.00476 -1.18828 D23 -0.04883 0.00020 -0.00010 0.01655 0.01645 -0.03238 D24 3.08704 0.00025 -0.00010 0.01617 0.01607 3.10311 D25 3.07384 0.00006 0.00232 0.01320 0.01552 3.08936 D26 -0.07349 0.00010 0.00233 0.01282 0.01515 -0.05834 D27 3.11540 -0.00024 0.00383 -0.00727 -0.00343 3.11197 D28 -0.01663 0.00018 -0.00079 0.00781 0.00703 -0.00961 D29 -0.00543 -0.00008 0.00118 -0.00359 -0.00241 -0.00784 D30 -3.13746 0.00034 -0.00343 0.01148 0.00805 -3.12941 D31 0.91419 -0.00005 0.00081 -0.01144 -0.01062 0.90357 D32 -3.12124 0.00017 -0.00025 -0.00684 -0.00708 -3.12832 D33 -1.11654 0.00009 0.00136 -0.00798 -0.00663 -1.12317 D34 -2.22190 -0.00009 0.00080 -0.01107 -0.01026 -2.23216 D35 0.02585 0.00013 -0.00026 -0.00647 -0.00672 0.01913 D36 2.03055 0.00005 0.00136 -0.00762 -0.00627 2.02428 D37 3.13633 -0.00015 0.00103 -0.00438 -0.00335 3.13298 D38 0.00298 0.00005 -0.00190 0.00222 0.00033 0.00331 D39 -0.01152 -0.00010 0.00103 -0.00479 -0.00376 -0.01528 D40 3.13832 0.00009 -0.00189 0.00181 -0.00008 3.13823 D41 -0.93227 0.00015 -0.00018 0.00046 0.00029 -0.93198 D42 2.23050 0.00022 0.00157 0.00266 0.00424 2.23473 D43 3.10886 -0.00017 -0.00042 -0.00574 -0.00615 3.10270 D44 -0.01156 -0.00010 0.00133 -0.00354 -0.00221 -0.01377 D45 1.11663 -0.00051 -0.00095 -0.00503 -0.00599 1.11064 D46 -2.00379 -0.00043 0.00080 -0.00283 -0.00205 -2.00584 D47 1.02816 0.00014 -0.00020 -0.00712 -0.00735 1.02082 D48 -1.01327 0.00018 0.00020 -0.00601 -0.00584 -1.01911 D49 -3.13322 0.00008 0.00127 -0.00574 -0.00449 -3.13771 D50 0.02172 -0.00015 -0.00003 0.01000 0.00997 0.03170 D51 -1.94213 0.00146 0.00378 0.02230 0.02616 -1.91597 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.040481 0.001800 NO RMS Displacement 0.010525 0.001200 NO Predicted change in Energy=-9.828073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498463 -0.333122 1.678122 2 6 0 0.308411 0.844148 0.777214 3 6 0 -1.124147 0.919126 0.306640 4 6 0 -1.617395 -0.382145 -0.210161 5 6 0 -0.539564 -1.464340 -0.180213 6 6 0 0.052352 -1.510058 1.213541 7 1 0 -2.850782 2.124807 -0.015497 8 1 0 0.972839 -0.179732 2.639271 9 1 0 0.668553 1.797281 1.205517 10 6 0 -1.833672 2.049542 0.342194 11 1 0 -0.870592 -2.447918 -0.572471 12 1 0 0.103620 -2.456801 1.729274 13 1 0 -3.173128 -1.585231 -1.029221 14 8 0 0.518684 -1.083698 -1.079805 15 16 0 1.283494 0.415490 -0.765995 16 8 0 0.937025 1.393547 -1.786943 17 6 0 -2.851409 -0.624554 -0.652135 18 1 0 -3.631799 0.124237 -0.680103 19 1 0 -1.447376 2.986957 0.713750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494562 0.000000 3 C 2.466161 1.509730 0.000000 4 C 2.836348 2.487455 1.484481 0.000000 5 C 2.410511 2.639099 2.501934 1.527666 0.000000 6 C 1.341652 2.407951 2.847376 2.467219 1.514927 7 H 4.486335 3.499855 2.130425 2.800705 4.272100 8 H 1.082760 2.226443 3.323554 3.856106 3.447764 9 H 2.188813 1.105265 2.189272 3.461156 3.744058 10 C 3.591746 2.496144 1.335114 2.502992 3.780871 11 H 3.378142 3.748252 3.489142 2.226298 1.109446 12 H 2.160678 3.441601 3.863701 3.320768 2.246065 13 H 4.730546 4.613698 3.500665 2.130395 2.769673 14 O 2.858309 2.685018 2.938099 2.410661 1.440153 15 S 2.674023 1.875108 2.683454 3.059465 2.683363 16 O 3.896203 2.696646 2.976003 3.487748 3.595749 17 C 4.091048 3.766244 2.507117 1.333002 2.504512 18 H 4.778019 4.262312 2.809596 2.129575 3.512176 19 H 3.967269 2.771001 2.132168 3.497623 4.630047 6 7 8 9 10 6 C 0.000000 7 H 4.811545 0.000000 8 H 2.156333 5.194110 0.000000 9 H 3.364262 3.739501 2.461062 0.000000 10 C 4.121538 1.080797 4.257080 2.658964 0.000000 11 H 2.218388 5.014099 4.342602 4.853033 4.689486 12 H 1.079320 5.723972 2.601669 4.323273 5.097472 13 H 3.929294 3.859525 5.711594 5.585156 4.109318 14 O 2.378798 4.772898 3.854210 3.680380 4.168074 15 S 3.023575 4.536215 3.470826 2.484826 3.689841 16 O 4.268075 4.245026 4.697644 3.031484 3.555321 17 C 3.563242 2.822109 5.065185 4.659002 3.029071 18 H 4.453063 2.248103 5.684482 4.984743 2.825801 19 H 4.766772 1.801292 4.426397 2.476756 1.079827 11 12 13 14 15 11 H 0.000000 12 H 2.499440 0.000000 13 H 2.500904 4.371042 0.000000 14 O 2.012106 3.154143 3.726066 0.000000 15 S 3.588404 3.983532 4.892203 1.712009 0.000000 16 O 4.415798 5.280486 5.132311 2.609942 1.455668 17 C 2.693444 4.214313 1.081017 3.428008 4.265217 18 H 3.775160 5.140060 1.804036 4.341126 4.924663 19 H 5.614705 5.750772 5.188553 4.863379 4.032336 16 17 18 19 16 O 0.000000 17 C 4.439905 0.000000 18 H 4.869332 1.081887 0.000000 19 H 3.804969 4.108524 3.861308 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318024 0.990063 1.701756 2 6 0 -0.464884 -0.394572 1.158674 3 6 0 0.829706 -0.852307 0.531141 4 6 0 1.392527 0.156224 -0.401479 5 6 0 0.499648 1.389064 -0.530457 6 6 0 0.191545 1.902967 0.860938 7 1 0 2.281702 -2.397818 0.326659 8 1 0 -0.620438 1.181385 2.723671 9 1 0 -0.866691 -1.120599 1.888774 10 6 0 1.370015 -2.045830 0.788236 11 1 0 0.884108 2.158673 -1.231003 12 1 0 0.369298 2.943602 1.085473 13 1 0 2.918379 0.797020 -1.743022 14 8 0 -0.750737 0.990632 -1.123610 15 16 0 -1.643069 -0.207949 -0.288074 16 8 0 -1.632757 -1.463742 -1.024178 17 6 0 2.543297 0.043470 -1.064736 18 1 0 3.193404 -0.817831 -0.987269 19 1 0 0.934313 -2.766830 1.463773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3659961 1.1161009 0.9607518 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.6707942258 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001243 -0.000033 -0.002685 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.322984893743E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288461 0.001188863 0.000002832 2 6 -0.000013308 -0.000021820 0.001289632 3 6 0.000415487 -0.000527874 -0.000563128 4 6 0.000354551 0.000091492 0.000151930 5 6 -0.001197095 -0.000223585 0.000345305 6 6 0.000162142 -0.000671408 -0.000286252 7 1 -0.000020862 0.000001320 0.000077247 8 1 -0.000022623 0.000080767 0.000155511 9 1 0.000175350 -0.000205372 -0.000157110 10 6 -0.000324812 0.000066327 0.000006956 11 1 0.000184671 0.000381139 -0.000158476 12 1 -0.000087471 -0.000065684 0.000140572 13 1 -0.000007492 0.000003907 -0.000023376 14 8 0.001753222 0.001841089 0.000125146 15 16 -0.001424846 -0.002118616 -0.001045209 16 8 -0.000002719 0.000107701 0.000138860 17 6 -0.000226522 -0.000000057 -0.000143159 18 1 -0.000023576 0.000040542 -0.000064224 19 1 0.000017443 0.000031268 0.000006941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118616 RMS 0.000605962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002065744 RMS 0.000280072 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.25D-04 DEPred=-9.83D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 1.4270D+00 2.0058D-01 Trust test= 1.27D+00 RLast= 6.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00699 0.01159 0.01272 0.01351 0.01781 Eigenvalues --- 0.01943 0.02061 0.02913 0.02968 0.02981 Eigenvalues --- 0.03159 0.03744 0.04906 0.05218 0.06672 Eigenvalues --- 0.07748 0.08348 0.10118 0.11224 0.11906 Eigenvalues --- 0.13906 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16016 0.16056 0.18341 0.19996 0.21241 Eigenvalues --- 0.25002 0.25117 0.28227 0.28688 0.30387 Eigenvalues --- 0.31237 0.31707 0.32879 0.33187 0.35451 Eigenvalues --- 0.35803 0.35825 0.35912 0.35930 0.36024 Eigenvalues --- 0.36856 0.39398 0.52818 0.58543 0.65242 Eigenvalues --- 0.94370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.93386431D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37992 -0.37992 Iteration 1 RMS(Cart)= 0.01221172 RMS(Int)= 0.00005316 Iteration 2 RMS(Cart)= 0.00006443 RMS(Int)= 0.00001559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82431 -0.00061 -0.00054 -0.00116 -0.00171 2.82260 R2 2.53535 0.00075 -0.00021 0.00157 0.00135 2.53671 R3 2.04612 0.00014 -0.00032 0.00037 0.00005 2.04617 R4 2.85298 0.00010 -0.00068 0.00120 0.00052 2.85350 R5 2.08865 -0.00018 0.00000 -0.00043 -0.00043 2.08822 R6 3.54344 0.00031 0.00328 0.00301 0.00629 3.54973 R7 2.80526 -0.00030 -0.00007 0.00072 0.00065 2.80592 R8 2.52300 0.00026 -0.00104 0.00166 0.00062 2.52362 R9 2.88687 -0.00025 -0.00057 0.00024 -0.00032 2.88655 R10 2.51901 0.00031 -0.00086 0.00151 0.00066 2.51967 R11 2.86280 0.00030 -0.00070 0.00109 0.00040 2.86320 R12 2.09655 -0.00034 0.00008 -0.00098 -0.00091 2.09564 R13 2.72149 0.00069 0.00072 0.00240 0.00313 2.72462 R14 2.03962 0.00012 -0.00019 0.00025 0.00006 2.03968 R15 2.04241 -0.00001 -0.00026 0.00012 -0.00014 2.04227 R16 2.04058 0.00004 -0.00002 0.00027 0.00026 2.04083 R17 2.04283 0.00001 -0.00013 0.00013 0.00000 2.04282 R18 3.23523 -0.00207 -0.00508 -0.00843 -0.01349 3.22173 R19 2.75081 -0.00002 -0.00182 -0.00050 -0.00233 2.74849 R20 2.04447 0.00005 -0.00005 0.00030 0.00025 2.04472 A1 2.02637 -0.00020 -0.00002 -0.00030 -0.00034 2.02604 A2 2.07055 0.00005 -0.00005 0.00013 0.00008 2.07063 A3 2.18626 0.00015 0.00007 0.00017 0.00025 2.18650 A4 1.92588 0.00026 -0.00143 -0.00004 -0.00147 1.92441 A5 1.98696 -0.00020 0.00122 0.00073 0.00196 1.98892 A6 1.82337 0.00013 0.00203 0.00216 0.00416 1.82753 A7 1.96833 0.00018 -0.00045 0.00219 0.00173 1.97006 A8 1.82168 -0.00058 0.00015 -0.00414 -0.00398 1.81770 A9 1.92476 0.00017 -0.00144 -0.00138 -0.00281 1.92195 A10 1.96088 0.00015 -0.00014 0.00024 0.00005 1.96092 A11 2.13888 0.00012 0.00012 0.00061 0.00075 2.13963 A12 2.18325 -0.00028 0.00002 -0.00076 -0.00072 2.18253 A13 1.96028 -0.00011 0.00011 -0.00021 -0.00015 1.96014 A14 2.19252 -0.00002 -0.00009 -0.00003 -0.00010 2.19242 A15 2.13037 0.00014 -0.00002 0.00026 0.00026 2.13063 A16 1.89134 0.00021 0.00073 0.00203 0.00275 1.89409 A17 1.99389 -0.00005 0.00157 0.00054 0.00211 1.99601 A18 1.89543 -0.00019 -0.00204 -0.00045 -0.00253 1.89290 A19 1.99886 0.00007 -0.00037 0.00155 0.00115 2.00001 A20 1.87083 -0.00004 -0.00069 -0.00214 -0.00280 1.86803 A21 1.80567 -0.00003 0.00048 -0.00209 -0.00159 1.80407 A22 2.00647 -0.00014 -0.00009 0.00007 -0.00003 2.00645 A23 2.19965 0.00003 0.00058 -0.00018 0.00041 2.20006 A24 2.07675 0.00012 -0.00053 0.00017 -0.00036 2.07639 A25 2.15348 0.00003 0.00002 0.00050 0.00051 2.15400 A26 2.15804 -0.00002 -0.00038 -0.00003 -0.00041 2.15763 A27 1.97152 -0.00001 0.00031 -0.00035 -0.00005 1.97147 A28 2.03222 0.00002 0.00347 0.00002 0.00344 2.03565 A29 1.68981 0.00043 -0.00199 0.00209 0.00006 1.68987 A30 1.87533 -0.00015 -0.00603 -0.00191 -0.00791 1.86742 A31 1.93209 0.00002 0.00494 0.00579 0.01072 1.94281 A32 2.15648 0.00001 0.00001 0.00018 0.00019 2.15667 A33 2.15372 0.00001 -0.00033 0.00015 -0.00018 2.15354 A34 1.97293 -0.00002 0.00031 -0.00033 -0.00002 1.97291 D1 0.88558 -0.00015 0.00117 -0.00066 0.00050 0.88608 D2 3.11917 0.00016 0.00033 0.00288 0.00321 3.12238 D3 -1.06332 0.00033 0.00058 0.00303 0.00362 -1.05970 D4 -2.25284 -0.00019 0.00048 0.00234 0.00281 -2.25003 D5 -0.01925 0.00012 -0.00035 0.00588 0.00552 -0.01373 D6 2.08145 0.00029 -0.00010 0.00602 0.00593 2.08738 D7 0.03157 -0.00002 0.00073 0.00156 0.00228 0.03385 D8 -3.13720 -0.00002 -0.00090 0.00411 0.00319 -3.13400 D9 -3.11345 0.00002 0.00147 -0.00166 -0.00020 -3.11364 D10 0.00098 0.00002 -0.00017 0.00089 0.00072 0.00169 D11 -0.85267 -0.00009 -0.00499 -0.00478 -0.00977 -0.86244 D12 2.30820 -0.00009 -0.00465 -0.00987 -0.01452 2.29368 D13 -3.09644 -0.00019 -0.00509 -0.00751 -0.01260 -3.10904 D14 0.06443 -0.00019 -0.00474 -0.01260 -0.01735 0.04708 D15 1.09732 -0.00012 -0.00320 -0.00440 -0.00762 1.08970 D16 -2.02500 -0.00012 -0.00286 -0.00949 -0.01237 -2.03737 D17 0.95904 0.00001 -0.00298 -0.00762 -0.01059 0.94845 D18 2.95312 0.00016 -0.00010 -0.00104 -0.00113 2.95199 D19 -1.06381 -0.00010 -0.00228 -0.00676 -0.00901 -1.07281 D20 0.93027 0.00006 0.00060 -0.00017 0.00045 0.93073 D21 3.10082 -0.00007 -0.00107 -0.00619 -0.00726 3.09356 D22 -1.18828 0.00009 0.00181 0.00039 0.00219 -1.18609 D23 -0.03238 -0.00005 0.00625 0.00714 0.01338 -0.01900 D24 3.10311 0.00005 0.00611 0.01126 0.01736 3.12047 D25 3.08936 -0.00004 0.00590 0.01240 0.01828 3.10764 D26 -0.05834 0.00005 0.00576 0.01652 0.02227 -0.03607 D27 3.11197 0.00007 -0.00130 0.00854 0.00723 3.11920 D28 -0.00961 0.00001 0.00267 0.00032 0.00299 -0.00662 D29 -0.00784 0.00006 -0.00092 0.00278 0.00186 -0.00598 D30 -3.12941 0.00000 0.00306 -0.00544 -0.00238 -3.13180 D31 0.90357 -0.00006 -0.00404 -0.00597 -0.01000 0.89357 D32 -3.12832 0.00017 -0.00269 -0.00173 -0.00441 -3.13273 D33 -1.12317 -0.00002 -0.00252 -0.00430 -0.00681 -1.12998 D34 -2.23216 -0.00015 -0.00390 -0.00993 -0.01383 -2.24599 D35 0.01913 0.00008 -0.00255 -0.00568 -0.00823 0.01090 D36 2.02428 -0.00011 -0.00238 -0.00825 -0.01064 2.01364 D37 3.13298 -0.00007 -0.00127 -0.00172 -0.00299 3.12999 D38 0.00331 0.00000 0.00012 -0.00159 -0.00147 0.00184 D39 -0.01528 0.00003 -0.00143 0.00278 0.00136 -0.01392 D40 3.13823 0.00010 -0.00003 0.00291 0.00288 3.14111 D41 -0.93198 0.00004 0.00011 0.00066 0.00079 -0.93119 D42 2.23473 0.00003 0.00161 -0.00169 -0.00007 2.23466 D43 3.10270 -0.00013 -0.00234 -0.00303 -0.00537 3.09733 D44 -0.01377 -0.00013 -0.00084 -0.00538 -0.00622 -0.02000 D45 1.11064 -0.00010 -0.00228 0.00005 -0.00225 1.10839 D46 -2.00584 -0.00011 -0.00078 -0.00230 -0.00311 -2.00895 D47 1.02082 -0.00002 -0.00279 -0.00762 -0.01043 1.01039 D48 -1.01911 -0.00014 -0.00222 -0.00863 -0.01087 -1.02998 D49 -3.13771 -0.00019 -0.00171 -0.00834 -0.01007 3.13540 D50 0.03170 0.00026 0.00379 0.01121 0.01499 0.04669 D51 -1.91597 0.00022 0.00994 0.01076 0.02073 -1.89524 Item Value Threshold Converged? Maximum Force 0.002066 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.046890 0.001800 NO RMS Displacement 0.012214 0.001200 NO Predicted change in Energy=-3.708303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502154 -0.328851 1.678764 2 6 0 0.312285 0.843682 0.773157 3 6 0 -1.122381 0.918266 0.308087 4 6 0 -1.615678 -0.382011 -0.212150 5 6 0 -0.541504 -1.467301 -0.172962 6 6 0 0.051576 -1.507454 1.220698 7 1 0 -2.856814 2.119274 0.007639 8 1 0 0.977764 -0.171517 2.638695 9 1 0 0.678119 1.798373 1.192484 10 6 0 -1.836154 2.045966 0.355261 11 1 0 -0.871391 -2.451735 -0.562668 12 1 0 0.099328 -2.451639 1.741503 13 1 0 -3.167195 -1.578651 -1.049541 14 8 0 0.520241 -1.091322 -1.073044 15 16 0 1.276102 0.408328 -0.779275 16 8 0 0.916786 1.388775 -1.791700 17 6 0 -2.845970 -0.619585 -0.667961 18 1 0 -3.622865 0.132631 -0.704916 19 1 0 -1.450827 2.982307 0.730906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493656 0.000000 3 C 2.464381 1.510006 0.000000 4 C 2.839647 2.488010 1.484826 0.000000 5 C 2.411261 2.639080 2.501951 1.527495 0.000000 6 C 1.342367 2.407509 2.845199 2.469699 1.515139 7 H 4.479804 3.500906 2.130950 2.800920 4.272797 8 H 1.082786 2.225696 3.321140 3.859736 3.448572 9 H 2.189182 1.105037 2.190559 3.462453 3.743869 10 C 3.585959 2.497182 1.335442 2.503126 3.781295 11 H 3.378947 3.747705 3.489717 2.227237 1.108966 12 H 2.161581 3.441247 3.860507 3.322855 2.246055 13 H 4.740229 4.614835 3.501288 2.130816 2.770386 14 O 2.855545 2.682526 2.940098 2.409649 1.441809 15 S 2.680371 1.878436 2.682370 3.051009 2.681286 16 O 3.894391 2.690919 2.964572 3.470451 3.592227 17 C 4.098973 3.767300 2.507672 1.333351 2.504837 18 H 4.786510 4.263296 2.809950 2.129900 3.512484 19 H 3.959336 2.772015 2.132350 3.497880 4.630644 6 7 8 9 10 6 C 0.000000 7 H 4.804519 0.000000 8 H 2.157143 5.184030 0.000000 9 H 3.364795 3.742003 2.462069 0.000000 10 C 4.115739 1.080723 4.248463 2.661544 0.000000 11 H 2.218993 5.016102 4.343673 4.852316 4.690702 12 H 1.079353 5.712994 2.602990 4.324237 5.088832 13 H 3.939485 3.858577 5.723966 5.587254 4.108892 14 O 2.377828 4.783336 3.851283 3.675307 4.175552 15 S 3.028131 4.541757 3.479619 2.485487 3.695290 16 O 4.267467 4.243973 4.697514 3.021604 3.552467 17 C 3.570871 2.820975 5.075006 4.661221 3.028511 18 H 4.460873 2.245287 5.695439 4.987312 2.824387 19 H 4.759734 1.801317 4.414105 2.479348 1.079963 11 12 13 14 15 11 H 0.000000 12 H 2.500300 0.000000 13 H 2.504004 4.384313 0.000000 14 O 2.011926 3.154252 3.719573 0.000000 15 S 3.583100 3.989803 4.874834 1.704868 0.000000 16 O 4.411078 5.282096 5.102481 2.612392 1.454437 17 C 2.695705 4.223354 1.081016 3.423157 4.249761 18 H 3.777538 5.149576 1.804131 4.335770 4.907281 19 H 5.615862 5.740389 5.188280 4.871735 4.042543 16 17 18 19 16 O 0.000000 17 C 4.410740 0.000000 18 H 4.833986 1.082017 0.000000 19 H 3.809000 4.108148 3.860050 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331240 0.988015 1.703908 2 6 0 -0.463582 -0.396916 1.160346 3 6 0 0.837810 -0.840081 0.535764 4 6 0 1.385466 0.169832 -0.404906 5 6 0 0.483393 1.396298 -0.528548 6 6 0 0.171041 1.906398 0.863529 7 1 0 2.319702 -2.360204 0.350918 8 1 0 -0.635128 1.175555 2.726115 9 1 0 -0.862254 -1.127892 1.886872 10 6 0 1.399546 -2.021284 0.805239 11 1 0 0.856335 2.169574 -1.230520 12 1 0 0.341100 2.948165 1.088925 13 1 0 2.891731 0.813596 -1.767664 14 8 0 -0.766657 0.985876 -1.118245 15 16 0 -1.637609 -0.227479 -0.296182 16 8 0 -1.600560 -1.487933 -1.020939 17 6 0 2.528914 0.060725 -1.081992 18 1 0 3.183861 -0.797559 -1.010216 19 1 0 0.976040 -2.743031 1.487913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3619460 1.1183279 0.9643847 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7511681607 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001243 -0.000212 -0.006099 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323432583979E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039864 0.000460572 -0.000257959 2 6 0.000046943 0.000017349 0.000588055 3 6 0.000064215 -0.000299777 -0.000287836 4 6 0.000131054 0.000042407 0.000108273 5 6 -0.000837525 0.000026645 0.000546493 6 6 0.000047421 -0.000096577 -0.000336944 7 1 0.000050059 0.000003982 -0.000073078 8 1 0.000028167 -0.000015603 0.000106523 9 1 0.000053301 -0.000235002 -0.000071475 10 6 -0.000037528 -0.000269729 0.000250435 11 1 0.000002136 0.000273949 -0.000065196 12 1 0.000013455 0.000014735 0.000090709 13 1 0.000007084 -0.000007632 0.000049271 14 8 0.000955218 0.000464163 -0.000319593 15 16 -0.000515504 -0.001175048 0.000860160 16 8 -0.000212203 0.000718785 -0.001030703 17 6 0.000184873 0.000098511 -0.000030575 18 1 0.000027402 0.000004061 -0.000037030 19 1 0.000031297 -0.000025793 -0.000089529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175048 RMS 0.000364423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254429 RMS 0.000190331 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.48D-05 DEPred=-3.71D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 1.4270D+00 2.0924D-01 Trust test= 1.21D+00 RLast= 6.97D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00552 0.01156 0.01278 0.01346 0.01781 Eigenvalues --- 0.01930 0.02039 0.02921 0.02978 0.02990 Eigenvalues --- 0.03219 0.03830 0.04850 0.05195 0.06679 Eigenvalues --- 0.07876 0.08307 0.10272 0.11657 0.12028 Eigenvalues --- 0.14081 0.15992 0.16000 0.16000 0.16010 Eigenvalues --- 0.16032 0.16076 0.18293 0.19743 0.21147 Eigenvalues --- 0.25005 0.25084 0.28239 0.28388 0.30345 Eigenvalues --- 0.31220 0.31822 0.32869 0.33225 0.34904 Eigenvalues --- 0.35673 0.35808 0.35834 0.35919 0.36040 Eigenvalues --- 0.36105 0.37989 0.52102 0.58531 0.67059 Eigenvalues --- 0.99217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.18241375D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28051 -0.29999 0.01948 Iteration 1 RMS(Cart)= 0.00680018 RMS(Int)= 0.00001523 Iteration 2 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82260 -0.00045 -0.00045 -0.00095 -0.00141 2.82119 R2 2.53671 0.00012 0.00039 -0.00022 0.00017 2.53687 R3 2.04617 0.00010 0.00003 0.00018 0.00021 2.04638 R4 2.85350 -0.00013 0.00018 -0.00067 -0.00049 2.85301 R5 2.08822 -0.00021 -0.00012 -0.00059 -0.00071 2.08750 R6 3.54973 -0.00003 0.00160 0.00072 0.00231 3.55204 R7 2.80592 -0.00041 0.00019 -0.00087 -0.00069 2.80523 R8 2.52362 -0.00027 0.00023 -0.00053 -0.00030 2.52332 R9 2.88655 -0.00041 -0.00006 -0.00105 -0.00112 2.88543 R10 2.51967 -0.00021 0.00023 -0.00047 -0.00024 2.51943 R11 2.86320 -0.00009 0.00015 -0.00105 -0.00090 2.86230 R12 2.09564 -0.00022 -0.00026 -0.00051 -0.00077 2.09488 R13 2.72462 0.00057 0.00084 0.00164 0.00248 2.72711 R14 2.03968 0.00003 0.00003 -0.00004 -0.00001 2.03967 R15 2.04227 -0.00002 -0.00003 -0.00009 -0.00011 2.04216 R16 2.04083 -0.00004 0.00007 -0.00013 -0.00005 2.04078 R17 2.04282 -0.00001 0.00001 -0.00004 -0.00003 2.04279 R18 3.22173 -0.00065 -0.00352 -0.00172 -0.00524 3.21649 R19 2.74849 0.00125 -0.00056 0.00130 0.00075 2.74923 R20 2.04472 -0.00002 0.00007 -0.00006 0.00001 2.04473 A1 2.02604 -0.00007 -0.00009 0.00032 0.00022 2.02626 A2 2.07063 0.00007 0.00003 0.00024 0.00027 2.07090 A3 2.18650 0.00000 0.00007 -0.00057 -0.00050 2.18600 A4 1.92441 0.00002 -0.00034 -0.00064 -0.00098 1.92342 A5 1.98892 -0.00005 0.00049 0.00005 0.00054 1.98946 A6 1.82753 0.00007 0.00106 0.00079 0.00184 1.82936 A7 1.97006 0.00013 0.00051 0.00126 0.00176 1.97183 A8 1.81770 -0.00022 -0.00112 -0.00138 -0.00250 1.81520 A9 1.92195 0.00003 -0.00072 -0.00025 -0.00096 1.92099 A10 1.96092 0.00015 0.00002 0.00029 0.00029 1.96121 A11 2.13963 0.00001 0.00020 0.00001 0.00022 2.13985 A12 2.18253 -0.00016 -0.00020 -0.00030 -0.00050 2.18204 A13 1.96014 -0.00001 -0.00005 0.00040 0.00033 1.96047 A14 2.19242 -0.00002 -0.00002 -0.00021 -0.00022 2.19220 A15 2.13063 0.00003 0.00007 -0.00019 -0.00011 2.13052 A16 1.89409 0.00004 0.00073 0.00096 0.00170 1.89579 A17 1.99601 -0.00005 0.00051 -0.00045 0.00007 1.99607 A18 1.89290 0.00002 -0.00061 -0.00022 -0.00083 1.89206 A19 2.00001 0.00010 0.00034 0.00083 0.00116 2.00117 A20 1.86803 -0.00006 -0.00075 -0.00132 -0.00206 1.86597 A21 1.80407 -0.00005 -0.00047 -0.00003 -0.00050 1.80357 A22 2.00645 0.00001 0.00000 0.00015 0.00014 2.00659 A23 2.20006 -0.00009 0.00008 -0.00053 -0.00044 2.19962 A24 2.07639 0.00008 -0.00007 0.00036 0.00029 2.07668 A25 2.15400 -0.00001 0.00014 -0.00004 0.00010 2.15409 A26 2.15763 -0.00002 -0.00010 -0.00018 -0.00028 2.15735 A27 1.97147 0.00002 -0.00003 0.00016 0.00013 1.97160 A28 2.03565 -0.00021 0.00079 -0.00059 0.00017 2.03582 A29 1.68987 0.00023 0.00012 0.00069 0.00078 1.69065 A30 1.86742 0.00033 -0.00191 0.00172 -0.00019 1.86723 A31 1.94281 -0.00014 0.00275 -0.00090 0.00186 1.94466 A32 2.15667 -0.00002 0.00005 -0.00014 -0.00009 2.15658 A33 2.15354 0.00000 -0.00003 0.00000 -0.00003 2.15351 A34 1.97291 0.00002 -0.00002 0.00015 0.00012 1.97303 D1 0.88608 -0.00014 0.00008 -0.00076 -0.00068 0.88540 D2 3.12238 0.00001 0.00088 0.00045 0.00134 3.12371 D3 -1.05970 0.00007 0.00099 0.00070 0.00169 -1.05800 D4 -2.25003 -0.00012 0.00076 -0.00079 -0.00003 -2.25006 D5 -0.01373 0.00003 0.00157 0.00042 0.00198 -0.01175 D6 2.08738 0.00009 0.00167 0.00067 0.00234 2.08972 D7 0.03385 -0.00001 0.00060 0.00103 0.00163 0.03548 D8 -3.13400 0.00003 0.00094 0.00013 0.00107 -3.13294 D9 -3.11364 -0.00003 -0.00013 0.00107 0.00094 -3.11270 D10 0.00169 0.00001 0.00021 0.00017 0.00038 0.00207 D11 -0.86244 -0.00001 -0.00249 -0.00249 -0.00498 -0.86742 D12 2.29368 -0.00001 -0.00383 -0.00229 -0.00612 2.28756 D13 -3.10904 -0.00006 -0.00327 -0.00305 -0.00632 -3.11536 D14 0.04708 -0.00006 -0.00462 -0.00284 -0.00747 0.03962 D15 1.08970 -0.00003 -0.00197 -0.00255 -0.00453 1.08517 D16 -2.03737 -0.00003 -0.00332 -0.00234 -0.00567 -2.04304 D17 0.94845 -0.00006 -0.00282 -0.00413 -0.00695 0.94149 D18 2.95199 -0.00003 -0.00031 -0.00437 -0.00469 2.94730 D19 -1.07281 -0.00001 -0.00241 -0.00317 -0.00558 -1.07839 D20 0.93073 0.00001 0.00010 -0.00341 -0.00331 0.92741 D21 3.09356 -0.00006 -0.00198 -0.00373 -0.00572 3.08784 D22 -1.18609 -0.00003 0.00052 -0.00397 -0.00345 -1.18954 D23 -0.01900 0.00000 0.00343 0.00461 0.00803 -0.01096 D24 3.12047 0.00002 0.00456 0.00602 0.01058 3.13105 D25 3.10764 0.00000 0.00483 0.00440 0.00922 3.11686 D26 -0.03607 0.00002 0.00595 0.00581 0.01176 -0.02431 D27 3.11920 -0.00007 0.00210 -0.00285 -0.00076 3.11845 D28 -0.00662 0.00007 0.00070 0.00251 0.00321 -0.00340 D29 -0.00598 -0.00007 0.00057 -0.00262 -0.00205 -0.00803 D30 -3.13180 0.00007 -0.00082 0.00274 0.00192 -3.12988 D31 0.89357 -0.00009 -0.00260 -0.00389 -0.00649 0.88708 D32 -3.13273 0.00003 -0.00110 -0.00229 -0.00338 -3.13611 D33 -1.12998 -0.00004 -0.00178 -0.00273 -0.00451 -1.13449 D34 -2.24599 -0.00011 -0.00368 -0.00525 -0.00893 -2.25492 D35 0.01090 0.00002 -0.00218 -0.00365 -0.00583 0.00507 D36 2.01364 -0.00006 -0.00286 -0.00409 -0.00695 2.00669 D37 3.12999 0.00003 -0.00077 0.00103 0.00025 3.13024 D38 0.00184 0.00003 -0.00042 -0.00013 -0.00055 0.00129 D39 -0.01392 0.00005 0.00045 0.00258 0.00303 -0.01089 D40 3.14111 0.00005 0.00081 0.00142 0.00223 -3.13984 D41 -0.93119 0.00005 0.00022 0.00077 0.00100 -0.93019 D42 2.23466 0.00001 -0.00010 0.00163 0.00153 2.23620 D43 3.09733 0.00001 -0.00139 -0.00012 -0.00150 3.09583 D44 -0.02000 -0.00003 -0.00170 0.00074 -0.00097 -0.02097 D45 1.10839 0.00005 -0.00051 0.00032 -0.00021 1.10818 D46 -2.00895 0.00002 -0.00083 0.00117 0.00033 -2.00862 D47 1.01039 -0.00011 -0.00278 -0.00440 -0.00718 1.00321 D48 -1.02998 -0.00013 -0.00293 -0.00472 -0.00765 -1.03763 D49 3.13540 -0.00019 -0.00274 -0.00504 -0.00778 3.12762 D50 0.04669 0.00020 0.00401 0.00581 0.00982 0.05651 D51 -1.89524 -0.00023 0.00531 0.00384 0.00914 -1.88610 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.027167 0.001800 NO RMS Displacement 0.006802 0.001200 NO Predicted change in Energy=-8.931037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504100 -0.326807 1.679068 2 6 0 0.313629 0.843837 0.772374 3 6 0 -1.121838 0.917482 0.310478 4 6 0 -1.614377 -0.381556 -0.212526 5 6 0 -0.542780 -1.468380 -0.168614 6 6 0 0.051247 -1.505877 1.224201 7 1 0 -2.859045 2.116068 0.017470 8 1 0 0.981493 -0.168565 2.638092 9 1 0 0.682378 1.798546 1.188100 10 6 0 -1.837848 2.043317 0.363443 11 1 0 -0.873388 -2.452607 -0.557078 12 1 0 0.098589 -2.448743 1.747413 13 1 0 -3.162852 -1.574594 -1.060171 14 8 0 0.521559 -1.095550 -1.069050 15 16 0 1.270695 0.406207 -0.785070 16 8 0 0.903232 1.383334 -1.798347 17 6 0 -2.841887 -0.616116 -0.676950 18 1 0 -3.616675 0.137998 -0.719292 19 1 0 -1.452656 2.979540 0.739437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492910 0.000000 3 C 2.462716 1.509748 0.000000 4 C 2.840611 2.487735 1.484462 0.000000 5 C 2.411033 2.639175 2.501434 1.526903 0.000000 6 C 1.342455 2.407103 2.843182 2.470341 1.514664 7 H 4.476527 3.500616 2.130810 2.800040 4.271765 8 H 1.082900 2.225287 3.319833 3.861338 3.448265 9 H 2.188597 1.104659 2.191276 3.462612 3.743593 10 C 3.582329 2.496965 1.335283 2.502337 3.780516 11 H 3.378883 3.747398 3.488822 2.226439 1.108561 12 H 2.161417 3.440644 3.858199 3.323985 2.245803 13 H 4.744148 4.614428 3.500694 2.130637 2.769644 14 O 2.853668 2.682405 2.942133 2.409491 1.443124 15 S 2.682713 1.879661 2.680641 3.044999 2.680072 16 O 3.895677 2.692080 2.960586 3.459483 3.588767 17 C 4.102457 3.766867 2.507091 1.333225 2.504127 18 H 4.790508 4.262695 2.809312 2.129775 3.511769 19 H 3.955215 2.771656 2.132024 3.497049 4.629948 6 7 8 9 10 6 C 0.000000 7 H 4.800467 0.000000 8 H 2.157046 5.180438 0.000000 9 H 3.364348 3.743377 2.462006 0.000000 10 C 4.111734 1.080663 4.244424 2.662989 0.000000 11 H 2.219054 5.014552 4.343563 4.851634 4.689442 12 H 1.079347 5.707697 2.602314 4.323553 5.083677 13 H 3.943793 3.856759 5.729717 5.587359 4.107504 14 O 2.376670 4.787849 3.848862 3.673742 4.179871 15 S 3.029899 4.541194 3.483107 2.485583 3.696248 16 O 4.267225 4.241323 4.700692 3.023250 3.552807 17 C 3.574391 2.819103 5.080162 4.661485 3.027060 18 H 4.464654 2.242673 5.701680 4.987727 2.822548 19 H 4.755595 1.801319 4.409142 2.480809 1.079934 11 12 13 14 15 11 H 0.000000 12 H 2.501086 0.000000 13 H 2.503129 4.391317 0.000000 14 O 2.012361 3.153173 3.715433 0.000000 15 S 3.580766 3.992248 4.863701 1.702094 0.000000 16 O 4.405856 5.282488 5.082054 2.611975 1.454832 17 C 2.694820 4.228766 1.080998 3.419996 4.239123 18 H 3.776661 5.155487 1.804196 4.332315 4.895165 19 H 5.614688 5.734861 5.186857 4.875911 4.045096 16 17 18 19 16 O 0.000000 17 C 4.391042 0.000000 18 H 4.810902 1.082024 0.000000 19 H 3.812929 4.106684 3.858138 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339056 0.989636 1.703333 2 6 0 -0.461429 -0.396788 1.163302 3 6 0 0.843570 -0.830838 0.540473 4 6 0 1.380513 0.177966 -0.406963 5 6 0 0.472639 1.399500 -0.529657 6 6 0 0.157658 1.909652 0.861293 7 1 0 2.340830 -2.336656 0.364196 8 1 0 -0.644465 1.177756 2.725100 9 1 0 -0.856794 -1.128614 1.890207 10 6 0 1.418108 -2.003879 0.817711 11 1 0 0.839397 2.173038 -1.233954 12 1 0 0.321026 2.952794 1.085249 13 1 0 2.874089 0.822407 -1.783023 14 8 0 -0.777616 0.980959 -1.116421 15 16 0 -1.633462 -0.241676 -0.298000 16 8 0 -1.580145 -1.502850 -1.021280 17 6 0 2.518813 0.070266 -1.092646 18 1 0 3.177010 -0.785735 -1.023259 19 1 0 1.001487 -2.726135 1.504028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3595331 1.1199084 0.9670800 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8194243407 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001426 -0.000266 -0.003948 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323548752151E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056241 0.000225389 -0.000027266 2 6 0.000140661 0.000073248 0.000095610 3 6 -0.000017081 -0.000102107 -0.000136857 4 6 0.000108851 -0.000000549 0.000062595 5 6 -0.000412355 -0.000034021 0.000280677 6 6 0.000038303 -0.000176094 -0.000190556 7 1 -0.000012389 -0.000001085 0.000006463 8 1 0.000029607 -0.000017597 0.000077616 9 1 0.000012928 -0.000090153 -0.000013898 10 6 -0.000016458 0.000049646 0.000009082 11 1 -0.000024189 0.000089743 -0.000054141 12 1 0.000026350 -0.000015497 0.000072917 13 1 -0.000007121 -0.000017107 -0.000000763 14 8 0.000345466 -0.000056567 -0.000260287 15 16 0.000008346 -0.000453531 0.000858462 16 8 -0.000200720 0.000523349 -0.000738440 17 6 -0.000066937 0.000010230 -0.000023632 18 1 0.000005787 0.000008353 -0.000039045 19 1 -0.000015290 -0.000015651 0.000021463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858462 RMS 0.000209010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916518 RMS 0.000107684 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.16D-05 DEPred=-8.93D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 1.4270D+00 1.1575D-01 Trust test= 1.30D+00 RLast= 3.86D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00448 0.01156 0.01269 0.01353 0.01779 Eigenvalues --- 0.01892 0.02030 0.02934 0.02964 0.03032 Eigenvalues --- 0.03264 0.03887 0.04820 0.05196 0.06698 Eigenvalues --- 0.07765 0.08063 0.10418 0.11380 0.12431 Eigenvalues --- 0.13859 0.15948 0.15995 0.16000 0.16001 Eigenvalues --- 0.16017 0.16072 0.18325 0.20240 0.20642 Eigenvalues --- 0.25004 0.25084 0.27899 0.28440 0.30135 Eigenvalues --- 0.31192 0.31983 0.32642 0.32959 0.33323 Eigenvalues --- 0.35547 0.35805 0.35828 0.35920 0.36010 Eigenvalues --- 0.36056 0.39157 0.52354 0.58531 0.68640 Eigenvalues --- 0.94102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.90918512D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49316 -0.47998 -0.13296 0.11978 Iteration 1 RMS(Cart)= 0.00419596 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82119 -0.00005 -0.00055 0.00019 -0.00035 2.82084 R2 2.53687 0.00020 0.00017 0.00031 0.00049 2.53736 R3 2.04638 0.00008 0.00021 0.00012 0.00032 2.04671 R4 2.85301 0.00010 -0.00002 0.00012 0.00010 2.85311 R5 2.08750 -0.00008 -0.00036 -0.00009 -0.00045 2.08705 R6 3.55204 -0.00011 0.00019 -0.00008 0.00011 3.55215 R7 2.80523 -0.00002 -0.00031 0.00008 -0.00023 2.80499 R8 2.52332 0.00005 0.00019 -0.00017 0.00001 2.52333 R9 2.88543 -0.00005 -0.00038 0.00009 -0.00029 2.88514 R10 2.51943 0.00008 0.00016 -0.00006 0.00010 2.51953 R11 2.86230 0.00003 -0.00022 -0.00004 -0.00025 2.86205 R12 2.09488 -0.00005 -0.00041 0.00008 -0.00033 2.09455 R13 2.72711 0.00031 0.00104 0.00056 0.00159 2.72870 R14 2.03967 0.00005 0.00005 0.00012 0.00018 2.03985 R15 2.04216 0.00001 0.00002 -0.00002 0.00000 2.04216 R16 2.04078 -0.00001 -0.00002 -0.00004 -0.00006 2.04072 R17 2.04279 0.00002 0.00003 0.00003 0.00006 2.04285 R18 3.21649 0.00001 -0.00116 0.00030 -0.00087 3.21562 R19 2.74923 0.00092 0.00091 0.00058 0.00149 2.75073 R20 2.04473 0.00000 0.00003 -0.00002 0.00001 2.04474 A1 2.02626 -0.00002 0.00011 0.00013 0.00024 2.02650 A2 2.07090 0.00004 0.00015 0.00009 0.00024 2.07114 A3 2.18600 -0.00002 -0.00027 -0.00021 -0.00048 2.18552 A4 1.92342 0.00002 -0.00005 -0.00010 -0.00015 1.92328 A5 1.98946 -0.00001 -0.00009 0.00000 -0.00009 1.98937 A6 1.82936 -0.00002 0.00032 -0.00007 0.00025 1.82961 A7 1.97183 0.00004 0.00104 -0.00003 0.00100 1.97283 A8 1.81520 -0.00004 -0.00133 0.00029 -0.00104 1.81416 A9 1.92099 0.00001 -0.00006 -0.00006 -0.00011 1.92087 A10 1.96121 0.00004 0.00019 -0.00008 0.00012 1.96133 A11 2.13985 -0.00001 0.00008 -0.00005 0.00002 2.13987 A12 2.18204 -0.00003 -0.00026 0.00014 -0.00013 2.18191 A13 1.96047 0.00001 0.00013 0.00026 0.00039 1.96086 A14 2.19220 -0.00001 -0.00008 -0.00013 -0.00022 2.19198 A15 2.13052 0.00000 -0.00004 -0.00013 -0.00018 2.13034 A16 1.89579 0.00005 0.00064 0.00077 0.00142 1.89721 A17 1.99607 -0.00004 -0.00043 0.00000 -0.00044 1.99563 A18 1.89206 0.00002 0.00020 -0.00053 -0.00032 1.89174 A19 2.00117 0.00005 0.00071 0.00042 0.00113 2.00231 A20 1.86597 -0.00008 -0.00084 -0.00089 -0.00173 1.86423 A21 1.80357 -0.00001 -0.00042 0.00002 -0.00039 1.80318 A22 2.00659 0.00000 0.00010 -0.00004 0.00005 2.00664 A23 2.19962 -0.00006 -0.00040 -0.00021 -0.00061 2.19901 A24 2.07668 0.00006 0.00030 0.00025 0.00055 2.07723 A25 2.15409 0.00000 0.00005 -0.00003 0.00002 2.15411 A26 2.15735 0.00000 -0.00002 -0.00001 -0.00003 2.15732 A27 1.97160 0.00000 -0.00004 0.00006 0.00002 1.97162 A28 2.03582 -0.00013 -0.00097 0.00029 -0.00069 2.03513 A29 1.69065 0.00013 0.00101 -0.00020 0.00082 1.69147 A30 1.86723 0.00017 0.00170 -0.00036 0.00133 1.86857 A31 1.94466 -0.00012 -0.00050 -0.00093 -0.00142 1.94325 A32 2.15658 0.00000 -0.00004 -0.00002 -0.00006 2.15653 A33 2.15351 0.00001 0.00009 -0.00004 0.00005 2.15356 A34 1.97303 0.00000 -0.00004 0.00004 0.00000 1.97303 D1 0.88540 -0.00007 -0.00070 0.00006 -0.00063 0.88477 D2 3.12371 -0.00001 0.00060 -0.00007 0.00053 3.12424 D3 -1.05800 -0.00002 0.00070 -0.00019 0.00050 -1.05750 D4 -2.25006 -0.00005 -0.00013 -0.00031 -0.00043 -2.25050 D5 -0.01175 0.00001 0.00116 -0.00044 0.00073 -0.01102 D6 2.08972 0.00000 0.00126 -0.00056 0.00070 2.09042 D7 0.03548 -0.00002 0.00060 -0.00012 0.00049 0.03597 D8 -3.13294 0.00002 0.00085 -0.00046 0.00040 -3.13254 D9 -3.11270 -0.00004 0.00000 0.00028 0.00028 -3.11242 D10 0.00207 0.00000 0.00025 -0.00006 0.00019 0.00226 D11 -0.86742 0.00002 -0.00101 -0.00113 -0.00214 -0.86956 D12 2.28756 0.00001 -0.00174 -0.00165 -0.00340 2.28416 D13 -3.11536 -0.00001 -0.00168 -0.00101 -0.00270 -3.11806 D14 0.03962 -0.00002 -0.00242 -0.00154 -0.00396 0.03566 D15 1.08517 -0.00001 -0.00133 -0.00111 -0.00243 1.08273 D16 -2.04304 -0.00003 -0.00206 -0.00163 -0.00369 -2.04673 D17 0.94149 0.00000 -0.00263 -0.00050 -0.00314 0.93835 D18 2.94730 -0.00002 -0.00230 -0.00168 -0.00399 2.94331 D19 -1.07839 0.00001 -0.00215 -0.00048 -0.00265 -1.08104 D20 0.92741 -0.00002 -0.00182 -0.00166 -0.00349 0.92392 D21 3.08784 -0.00002 -0.00258 -0.00058 -0.00317 3.08467 D22 -1.18954 -0.00005 -0.00225 -0.00176 -0.00401 -1.19355 D23 -0.01096 0.00001 0.00217 0.00209 0.00426 -0.00670 D24 3.13105 0.00002 0.00352 0.00240 0.00592 3.13698 D25 3.11686 0.00003 0.00293 0.00263 0.00556 3.12241 D26 -0.02431 0.00003 0.00428 0.00294 0.00722 -0.01709 D27 3.11845 0.00002 0.00013 0.00075 0.00088 3.11933 D28 -0.00340 -0.00002 0.00078 -0.00072 0.00006 -0.00334 D29 -0.00803 0.00000 -0.00070 0.00015 -0.00055 -0.00857 D30 -3.12988 -0.00003 -0.00005 -0.00132 -0.00137 -3.13124 D31 0.88708 -0.00005 -0.00206 -0.00190 -0.00396 0.88312 D32 -3.13611 0.00002 -0.00088 -0.00066 -0.00154 -3.13765 D33 -1.13449 0.00000 -0.00152 -0.00098 -0.00249 -1.13698 D34 -2.25492 -0.00006 -0.00336 -0.00220 -0.00556 -2.26048 D35 0.00507 0.00002 -0.00218 -0.00096 -0.00314 0.00193 D36 2.00669 -0.00001 -0.00282 -0.00128 -0.00409 2.00261 D37 3.13024 0.00000 0.00049 -0.00092 -0.00044 3.12980 D38 0.00129 0.00003 -0.00033 0.00113 0.00081 0.00209 D39 -0.01089 0.00001 0.00196 -0.00059 0.00138 -0.00951 D40 -3.13984 0.00004 0.00115 0.00147 0.00262 -3.13722 D41 -0.93019 0.00005 0.00047 0.00093 0.00140 -0.92880 D42 2.23620 0.00001 0.00025 0.00126 0.00150 2.23770 D43 3.09583 0.00002 -0.00008 -0.00008 -0.00016 3.09567 D44 -0.02097 -0.00002 -0.00030 0.00024 -0.00005 -0.02102 D45 1.10818 0.00006 0.00059 0.00023 0.00082 1.10900 D46 -2.00862 0.00003 0.00037 0.00055 0.00092 -2.00769 D47 1.00321 -0.00005 -0.00280 -0.00087 -0.00366 0.99955 D48 -1.03763 -0.00008 -0.00322 -0.00103 -0.00424 -1.04187 D49 3.12762 -0.00009 -0.00343 -0.00111 -0.00454 3.12309 D50 0.05651 0.00007 0.00385 0.00101 0.00486 0.06137 D51 -1.88610 -0.00014 0.00165 0.00176 0.00340 -1.88270 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.018077 0.001800 NO RMS Displacement 0.004196 0.001200 NO Predicted change in Energy=-2.610898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505603 -0.325509 1.679205 2 6 0 0.314271 0.844340 0.771968 3 6 0 -1.121732 0.917437 0.311476 4 6 0 -1.613837 -0.381137 -0.212734 5 6 0 -0.543748 -1.469111 -0.165997 6 6 0 0.051688 -1.505145 1.226109 7 1 0 -2.860892 2.114479 0.023656 8 1 0 0.984314 -0.166872 2.637700 9 1 0 0.684387 1.798900 1.186186 10 6 0 -1.839053 2.042280 0.367846 11 1 0 -0.875336 -2.453001 -0.553979 12 1 0 0.099555 -2.447219 1.750893 13 1 0 -3.160553 -1.572142 -1.066532 14 8 0 0.522258 -1.098550 -1.066751 15 16 0 1.268096 0.405137 -0.787088 16 8 0 0.896036 1.378191 -1.803736 17 6 0 -2.839823 -0.614012 -0.682163 18 1 0 -3.613032 0.141469 -0.728858 19 1 0 -1.454628 2.978003 0.745777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492726 0.000000 3 C 2.462481 1.509801 0.000000 4 C 2.841575 2.487776 1.484338 0.000000 5 C 2.411169 2.639703 2.501531 1.526748 0.000000 6 C 1.342712 2.407337 2.842952 2.471363 1.514531 7 H 4.475228 3.500698 2.130828 2.799844 4.271679 8 H 1.083071 2.225412 3.320011 3.862806 3.448408 9 H 2.188183 1.104422 2.191839 3.462856 3.743877 10 C 3.580991 2.497034 1.335290 2.502149 3.780565 11 H 3.379397 3.747767 3.488492 2.225860 1.108386 12 H 2.161405 3.440750 3.858027 3.325693 2.246108 13 H 4.746985 4.614529 3.500530 2.130680 2.769341 14 O 2.852743 2.683090 2.943878 2.409756 1.443967 15 S 2.682879 1.879718 2.679659 3.041981 2.679802 16 O 3.896910 2.694012 2.959359 3.453402 3.586404 17 C 4.105017 3.766908 2.506889 1.333280 2.503913 18 H 4.793744 4.262653 2.809092 2.129855 3.511593 19 H 3.953097 2.771679 2.131986 3.496843 4.630103 6 7 8 9 10 6 C 0.000000 7 H 4.799031 0.000000 8 H 2.157163 5.179131 0.000000 9 H 3.364315 3.744338 2.461932 0.000000 10 C 4.110444 1.080664 4.243111 2.663956 0.000000 11 H 2.219576 5.013778 4.344134 4.851760 4.688930 12 H 1.079441 5.705846 2.601770 4.323246 5.081990 13 H 3.947048 3.856097 5.733763 5.587686 4.107049 14 O 2.375703 4.791476 3.847658 3.673858 4.183142 15 S 3.030147 4.541773 3.483805 2.485378 3.697092 16 O 4.266909 4.242168 4.703335 3.026784 3.554925 17 C 3.577214 2.818383 5.083841 4.661859 3.026540 18 H 4.468043 2.241597 5.706520 4.988214 2.821851 19 H 4.753769 1.801308 4.406591 2.481860 1.079903 11 12 13 14 15 11 H 0.000000 12 H 2.502575 0.000000 13 H 2.502167 4.396811 0.000000 14 O 2.012645 3.152254 3.713137 0.000000 15 S 3.580167 3.992840 4.858051 1.701635 0.000000 16 O 4.402010 5.282379 5.069897 2.610959 1.455622 17 C 2.693979 4.233244 1.081028 3.418519 4.233754 18 H 3.775823 5.160792 1.804225 4.330409 4.888591 19 H 5.614334 5.732257 5.186373 4.879715 4.047535 16 17 18 19 16 O 0.000000 17 C 4.379890 0.000000 18 H 4.797555 1.082028 0.000000 19 H 3.819035 4.106135 3.857353 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345695 0.989701 1.703023 2 6 0 -0.459714 -0.398003 1.164962 3 6 0 0.848091 -0.824964 0.542989 4 6 0 1.377746 0.184331 -0.407825 5 6 0 0.464894 1.402000 -0.530067 6 6 0 0.146459 1.911735 0.860103 7 1 0 2.356879 -2.319940 0.372594 8 1 0 -0.652769 1.177781 2.724480 9 1 0 -0.851866 -1.130696 1.892372 10 6 0 1.431613 -1.992478 0.824794 11 1 0 0.827629 2.175889 -1.235785 12 1 0 0.303704 2.956001 1.083656 13 1 0 2.863373 0.831296 -1.791352 14 8 0 -0.784846 0.977456 -1.115690 15 16 0 -1.630781 -0.251993 -0.298125 16 8 0 -1.566490 -1.512069 -1.024011 17 6 0 2.513475 0.079099 -1.098247 18 1 0 3.174133 -0.775195 -1.031193 19 1 0 1.020880 -2.714876 1.514453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3579047 1.1204703 0.9684810 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8303352966 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000685 -0.000055 -0.002930 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323582644160E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022480 -0.000076893 -0.000009921 2 6 0.000062530 -0.000013913 -0.000146708 3 6 -0.000043070 0.000005110 0.000020073 4 6 0.000073098 -0.000033449 0.000006080 5 6 -0.000050855 0.000029629 0.000106874 6 6 0.000008413 0.000043258 -0.000033091 7 1 -0.000006438 0.000004175 -0.000008463 8 1 0.000000319 -0.000013611 -0.000006661 9 1 -0.000015270 0.000019663 0.000007953 10 6 -0.000010499 0.000044568 0.000043265 11 1 -0.000010478 -0.000002211 0.000004084 12 1 0.000019352 0.000006881 0.000007270 13 1 -0.000011632 -0.000013472 0.000016547 14 8 -0.000010887 -0.000117418 -0.000071332 15 16 0.000118993 -0.000028100 0.000278759 16 8 -0.000071650 0.000137056 -0.000152909 17 6 -0.000018189 0.000006359 -0.000071667 18 1 -0.000007471 -0.000001058 0.000009354 19 1 -0.000003785 0.000003425 0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278759 RMS 0.000063479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216729 RMS 0.000031566 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.39D-06 DEPred=-2.61D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 1.4270D+00 6.5542D-02 Trust test= 1.30D+00 RLast= 2.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00386 0.01156 0.01283 0.01359 0.01777 Eigenvalues --- 0.01942 0.02027 0.02911 0.02951 0.03077 Eigenvalues --- 0.03300 0.03751 0.04847 0.05219 0.06697 Eigenvalues --- 0.07547 0.08072 0.10134 0.11361 0.12026 Eigenvalues --- 0.14007 0.15848 0.15995 0.16000 0.16002 Eigenvalues --- 0.16020 0.16067 0.18314 0.19971 0.21482 Eigenvalues --- 0.25009 0.25147 0.27669 0.28516 0.30298 Eigenvalues --- 0.31617 0.32108 0.32816 0.33063 0.33439 Eigenvalues --- 0.35551 0.35805 0.35829 0.35921 0.35995 Eigenvalues --- 0.36071 0.39839 0.53265 0.58537 0.69768 Eigenvalues --- 0.85797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.92830435D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20450 -0.20248 -0.04324 0.05193 -0.01072 Iteration 1 RMS(Cart)= 0.00136300 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82084 0.00004 -0.00002 0.00000 -0.00002 2.82083 R2 2.53736 -0.00006 0.00004 -0.00012 -0.00008 2.53727 R3 2.04671 -0.00001 0.00006 -0.00004 0.00002 2.04673 R4 2.85311 0.00003 -0.00002 0.00009 0.00007 2.85318 R5 2.08705 0.00001 -0.00008 0.00006 -0.00001 2.08704 R6 3.55215 -0.00008 -0.00014 -0.00024 -0.00038 3.55177 R7 2.80499 0.00004 -0.00008 0.00009 0.00001 2.80500 R8 2.52333 0.00006 -0.00005 0.00014 0.00008 2.52341 R9 2.88514 -0.00001 -0.00006 -0.00005 -0.00012 2.88502 R10 2.51953 0.00005 -0.00003 0.00012 0.00009 2.51962 R11 2.86205 -0.00005 -0.00009 -0.00009 -0.00018 2.86187 R12 2.09455 0.00000 -0.00003 -0.00002 -0.00005 2.09450 R13 2.72870 0.00004 0.00022 0.00007 0.00030 2.72900 R14 2.03985 0.00000 0.00003 0.00000 0.00002 2.03987 R15 2.04216 0.00001 0.00000 0.00003 0.00002 2.04218 R16 2.04072 0.00000 -0.00002 0.00002 -0.00001 2.04072 R17 2.04285 0.00001 0.00001 0.00003 0.00003 2.04288 R18 3.21562 0.00011 0.00023 0.00011 0.00033 3.21596 R19 2.75073 0.00022 0.00035 0.00013 0.00048 2.75121 R20 2.04474 0.00000 -0.00001 0.00002 0.00001 2.04475 A1 2.02650 0.00002 0.00006 -0.00003 0.00003 2.02653 A2 2.07114 0.00000 0.00004 0.00005 0.00010 2.07124 A3 2.18552 -0.00002 -0.00011 -0.00002 -0.00013 2.18539 A4 1.92328 -0.00001 -0.00001 -0.00014 -0.00016 1.92312 A5 1.98937 0.00002 -0.00006 0.00000 -0.00007 1.98930 A6 1.82961 -0.00003 -0.00006 -0.00007 -0.00013 1.82949 A7 1.97283 -0.00002 0.00012 -0.00020 -0.00007 1.97276 A8 1.81416 0.00006 -0.00005 0.00039 0.00034 1.81450 A9 1.92087 -0.00001 0.00005 0.00007 0.00012 1.92099 A10 1.96133 -0.00003 0.00002 -0.00015 -0.00013 1.96120 A11 2.13987 -0.00001 -0.00002 0.00000 -0.00003 2.13985 A12 2.18191 0.00004 0.00000 0.00016 0.00016 2.18207 A13 1.96086 0.00001 0.00009 0.00003 0.00012 1.96098 A14 2.19198 0.00000 -0.00004 0.00000 -0.00004 2.19194 A15 2.13034 -0.00002 -0.00005 -0.00004 -0.00008 2.13026 A16 1.89721 0.00001 0.00020 0.00033 0.00053 1.89774 A17 1.99563 -0.00001 -0.00013 -0.00003 -0.00016 1.99547 A18 1.89174 0.00002 -0.00002 -0.00013 -0.00015 1.89159 A19 2.00231 0.00000 0.00018 -0.00004 0.00014 2.00244 A20 1.86423 -0.00002 -0.00026 -0.00012 -0.00039 1.86385 A21 1.80318 0.00000 0.00000 -0.00007 -0.00007 1.80312 A22 2.00664 0.00001 0.00001 0.00000 0.00001 2.00665 A23 2.19901 -0.00002 -0.00013 -0.00009 -0.00022 2.19879 A24 2.07723 0.00001 0.00011 0.00008 0.00019 2.07742 A25 2.15411 0.00000 -0.00002 0.00001 -0.00001 2.15410 A26 2.15732 0.00001 0.00000 0.00003 0.00003 2.15735 A27 1.97162 0.00000 0.00002 -0.00004 -0.00002 1.97160 A28 2.03513 -0.00004 -0.00018 -0.00019 -0.00037 2.03477 A29 1.69147 0.00000 0.00011 0.00006 0.00017 1.69163 A30 1.86857 -0.00001 0.00043 -0.00030 0.00013 1.86869 A31 1.94325 -0.00001 -0.00059 0.00000 -0.00059 1.94265 A32 2.15653 0.00000 -0.00002 0.00003 0.00001 2.15653 A33 2.15356 0.00000 0.00001 0.00001 0.00001 2.15357 A34 1.97303 0.00000 0.00001 -0.00002 -0.00001 1.97302 D1 0.88477 0.00001 -0.00012 0.00010 -0.00002 0.88475 D2 3.12424 -0.00002 -0.00001 -0.00029 -0.00030 3.12394 D3 -1.05750 -0.00004 -0.00003 -0.00026 -0.00028 -1.05778 D4 -2.25050 0.00001 -0.00019 0.00019 0.00000 -2.25050 D5 -0.01102 -0.00001 -0.00008 -0.00020 -0.00029 -0.01131 D6 2.09042 -0.00003 -0.00010 -0.00017 -0.00026 2.09015 D7 0.03597 -0.00001 0.00003 0.00027 0.00030 0.03627 D8 -3.13254 0.00000 -0.00007 -0.00009 -0.00017 -3.13271 D9 -3.11242 -0.00001 0.00011 0.00018 0.00028 -3.11213 D10 0.00226 0.00000 0.00001 -0.00019 -0.00018 0.00208 D11 -0.86956 0.00000 -0.00019 -0.00107 -0.00126 -0.87082 D12 2.28416 0.00000 -0.00024 -0.00125 -0.00149 2.28267 D13 -3.11806 0.00001 -0.00019 -0.00079 -0.00097 -3.11903 D14 0.03566 0.00001 -0.00024 -0.00097 -0.00121 0.03445 D15 1.08273 0.00000 -0.00028 -0.00101 -0.00130 1.08144 D16 -2.04673 -0.00001 -0.00034 -0.00119 -0.00153 -2.04826 D17 0.93835 0.00000 -0.00030 -0.00012 -0.00042 0.93793 D18 2.94331 -0.00001 -0.00078 -0.00019 -0.00097 2.94235 D19 -1.08104 0.00001 -0.00025 -0.00010 -0.00034 -1.08138 D20 0.92392 -0.00001 -0.00072 -0.00016 -0.00088 0.92304 D21 3.08467 0.00000 -0.00039 -0.00013 -0.00052 3.08416 D22 -1.19355 -0.00001 -0.00087 -0.00019 -0.00106 -1.19461 D23 -0.00670 0.00003 0.00051 0.00151 0.00202 -0.00468 D24 3.13698 0.00002 0.00069 0.00144 0.00213 3.13911 D25 3.12241 0.00003 0.00057 0.00169 0.00226 3.12468 D26 -0.01709 0.00002 0.00075 0.00163 0.00237 -0.01472 D27 3.11933 0.00000 -0.00016 -0.00001 -0.00017 3.11916 D28 -0.00334 0.00000 -0.00003 0.00017 0.00014 -0.00320 D29 -0.00857 -0.00001 -0.00022 -0.00021 -0.00043 -0.00901 D30 -3.13124 0.00000 -0.00009 -0.00003 -0.00012 -3.13136 D31 0.88312 -0.00002 -0.00052 -0.00109 -0.00161 0.88151 D32 -3.13765 -0.00001 -0.00022 -0.00087 -0.00109 -3.13874 D33 -1.13698 -0.00001 -0.00031 -0.00105 -0.00136 -1.13834 D34 -2.26048 -0.00001 -0.00069 -0.00102 -0.00172 -2.26219 D35 0.00193 0.00000 -0.00039 -0.00081 -0.00119 0.00074 D36 2.00261 0.00000 -0.00048 -0.00099 -0.00146 2.00114 D37 3.12980 0.00002 0.00000 0.00071 0.00071 3.13051 D38 0.00209 0.00000 0.00023 -0.00041 -0.00018 0.00191 D39 -0.00951 0.00001 0.00019 0.00064 0.00083 -0.00868 D40 -3.13722 -0.00002 0.00042 -0.00048 -0.00006 -3.13728 D41 -0.92880 0.00001 0.00026 0.00007 0.00033 -0.92847 D42 2.23770 0.00000 0.00036 0.00041 0.00077 2.23847 D43 3.09567 0.00001 0.00012 -0.00015 -0.00003 3.09564 D44 -0.02102 0.00000 0.00022 0.00019 0.00041 -0.02061 D45 1.10900 0.00003 0.00020 0.00003 0.00022 1.10922 D46 -2.00769 0.00002 0.00030 0.00037 0.00066 -2.00703 D47 0.99955 0.00001 -0.00041 -0.00011 -0.00053 0.99902 D48 -1.04187 -0.00001 -0.00050 -0.00038 -0.00087 -1.04274 D49 3.12309 0.00000 -0.00058 -0.00024 -0.00082 3.12227 D50 0.06137 -0.00001 0.00050 0.00036 0.00086 0.06223 D51 -1.88270 0.00000 0.00014 0.00067 0.00081 -1.88190 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005528 0.001800 NO RMS Displacement 0.001363 0.001200 NO Predicted change in Energy=-3.025719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506051 -0.325038 1.679031 2 6 0 0.314463 0.844484 0.771443 3 6 0 -1.121852 0.917471 0.311781 4 6 0 -1.613647 -0.380944 -0.213125 5 6 0 -0.544075 -1.469288 -0.165187 6 6 0 0.051696 -1.504743 1.226688 7 1 0 -2.861598 2.114219 0.025958 8 1 0 0.985282 -0.166218 2.637247 9 1 0 0.684727 1.799146 1.185275 10 6 0 -1.839584 2.042028 0.369668 11 1 0 -0.876050 -2.453209 -0.552686 12 1 0 0.099909 -2.446538 1.751967 13 1 0 -3.159875 -1.571579 -1.068478 14 8 0 0.522328 -1.099732 -1.066136 15 16 0 1.267755 0.404546 -0.787489 16 8 0 0.894539 1.376450 -1.805177 17 6 0 -2.839126 -0.613389 -0.684222 18 1 0 -3.612075 0.142312 -0.731783 19 1 0 -1.455290 2.977557 0.748202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492717 0.000000 3 C 2.462371 1.509840 0.000000 4 C 2.841918 2.487701 1.484342 0.000000 5 C 2.411061 2.639679 2.501588 1.526687 0.000000 6 C 1.342668 2.407315 2.842779 2.471711 1.514436 7 H 4.474783 3.500763 2.130872 2.800068 4.271881 8 H 1.083081 2.225475 3.319968 3.863309 3.448270 9 H 2.188122 1.104415 2.191818 3.462779 3.743843 10 C 3.580423 2.497088 1.335334 2.502296 3.780707 11 H 3.379331 3.747722 3.488439 2.225676 1.108361 12 H 2.161257 3.440681 3.857900 3.326340 2.246156 13 H 4.747808 4.614509 3.500575 2.130742 2.769261 14 O 2.852430 2.683259 2.944672 2.409704 1.444125 15 S 2.682575 1.879516 2.679871 3.041277 2.679784 16 O 3.896882 2.694150 2.959393 3.451675 3.585721 17 C 4.105889 3.766893 2.506908 1.333328 2.503841 18 H 4.794727 4.262679 2.809112 2.129910 3.511539 19 H 3.952270 2.771745 2.132040 3.496963 4.630229 6 7 8 9 10 6 C 0.000000 7 H 4.798533 0.000000 8 H 2.157061 5.178582 0.000000 9 H 3.364243 3.744290 2.461952 0.000000 10 C 4.109867 1.080677 4.242420 2.663897 0.000000 11 H 2.219566 5.013844 4.344026 4.851707 4.688953 12 H 1.079454 5.705273 2.601436 4.323076 5.081299 13 H 3.947967 3.856406 5.734960 5.587679 4.107260 14 O 2.375410 4.793027 3.847184 3.674060 4.184592 15 S 3.030033 4.542712 3.483444 2.485282 3.698095 16 O 4.266599 4.243340 4.703529 3.027458 3.556455 17 C 3.578120 2.818636 5.085097 4.661854 3.026716 18 H 4.468962 2.241830 5.707998 4.988258 2.822028 19 H 4.752996 1.801303 4.405474 2.481805 1.079900 11 12 13 14 15 11 H 0.000000 12 H 2.502792 0.000000 13 H 2.501833 4.398483 0.000000 14 O 2.012708 3.151830 3.712312 0.000000 15 S 3.580195 3.992666 4.856741 1.701810 0.000000 16 O 4.401137 5.282040 5.066742 2.610785 1.455876 17 C 2.693679 4.234782 1.081046 3.417859 4.232414 18 H 3.775531 5.162363 1.804237 4.329867 4.887188 19 H 5.614361 5.731230 5.186576 4.881299 4.048914 16 17 18 19 16 O 0.000000 17 C 4.376786 0.000000 18 H 4.794251 1.082033 0.000000 19 H 3.821647 4.106304 3.857550 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347963 0.988495 1.703287 2 6 0 -0.459072 -0.399298 1.164872 3 6 0 0.849919 -0.823362 0.543320 4 6 0 1.376850 0.186656 -0.408247 5 6 0 0.462267 1.403059 -0.529397 6 6 0 0.142696 1.911674 0.860820 7 1 0 2.362673 -2.314552 0.374370 8 1 0 -0.655754 1.175846 2.724672 9 1 0 -0.849790 -1.132919 1.892108 10 6 0 1.436590 -1.989051 0.826345 11 1 0 0.823734 2.177738 -1.234859 12 1 0 0.297597 2.956196 1.084872 13 1 0 2.860024 0.835852 -1.793455 14 8 0 -0.787060 0.976907 -1.115120 15 16 0 -1.630156 -0.255109 -0.298122 16 8 0 -1.562418 -1.514473 -1.025438 17 6 0 2.511773 0.082905 -1.100307 18 1 0 3.173739 -0.770447 -1.034073 19 1 0 1.027750 -2.711913 1.516638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575043 1.1204701 0.9688461 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8308994315 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000043 -0.000992 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323586685793E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007447 -0.000041156 0.000045772 2 6 0.000030329 -0.000001251 -0.000116549 3 6 -0.000050711 0.000050087 -0.000000389 4 6 -0.000005665 -0.000017329 0.000018454 5 6 0.000015872 0.000021821 0.000001526 6 6 -0.000000950 -0.000006562 -0.000005876 7 1 -0.000002214 -0.000003065 0.000005558 8 1 -0.000000822 -0.000000762 -0.000008131 9 1 -0.000007172 0.000031473 0.000003851 10 6 0.000021883 -0.000011041 0.000007851 11 1 -0.000009001 -0.000022927 0.000010314 12 1 0.000002989 -0.000002517 -0.000002946 13 1 0.000003020 0.000001907 -0.000007105 14 8 -0.000041096 -0.000066325 -0.000020635 15 16 0.000056701 0.000056781 0.000060951 16 8 -0.000009954 0.000011209 0.000003772 17 6 0.000002882 -0.000001013 0.000007306 18 1 0.000004501 0.000003859 -0.000008519 19 1 -0.000003146 -0.000003189 0.000004795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116549 RMS 0.000027992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077274 RMS 0.000013765 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -4.04D-07 DEPred=-3.03D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.33D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00302 0.01159 0.01265 0.01360 0.01780 Eigenvalues --- 0.01926 0.02032 0.02892 0.02948 0.03233 Eigenvalues --- 0.03391 0.03679 0.04858 0.05113 0.06651 Eigenvalues --- 0.07747 0.08310 0.09744 0.11410 0.11647 Eigenvalues --- 0.14000 0.15930 0.15995 0.16000 0.16002 Eigenvalues --- 0.16022 0.16092 0.17998 0.19201 0.21003 Eigenvalues --- 0.24998 0.25104 0.27891 0.28476 0.30645 Eigenvalues --- 0.31316 0.32377 0.32905 0.33288 0.33783 Eigenvalues --- 0.35563 0.35802 0.35832 0.35930 0.35981 Eigenvalues --- 0.36082 0.38095 0.53525 0.58542 0.69805 Eigenvalues --- 0.88874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.41443786D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35326 -0.28393 -0.14035 0.08088 -0.00986 Iteration 1 RMS(Cart)= 0.00111135 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82083 0.00006 0.00005 0.00011 0.00016 2.82099 R2 2.53727 0.00000 0.00001 -0.00002 -0.00001 2.53726 R3 2.04673 -0.00001 0.00001 -0.00002 -0.00001 2.04672 R4 2.85318 0.00002 0.00007 -0.00001 0.00007 2.85325 R5 2.08704 0.00003 0.00001 0.00007 0.00008 2.08712 R6 3.55177 -0.00004 -0.00023 -0.00013 -0.00036 3.55141 R7 2.80500 0.00002 0.00004 -0.00005 -0.00001 2.80499 R8 2.52341 -0.00002 0.00006 -0.00010 -0.00004 2.52338 R9 2.88502 0.00001 0.00002 -0.00005 -0.00004 2.88498 R10 2.51962 -0.00001 0.00006 -0.00006 0.00000 2.51963 R11 2.86187 -0.00001 -0.00001 -0.00006 -0.00007 2.86180 R12 2.09450 0.00002 0.00001 0.00003 0.00004 2.09454 R13 2.72900 0.00000 0.00007 0.00006 0.00013 2.72913 R14 2.03987 0.00000 0.00002 -0.00001 0.00002 2.03989 R15 2.04218 0.00000 0.00002 -0.00001 0.00001 2.04219 R16 2.04072 0.00000 0.00000 -0.00001 -0.00001 2.04070 R17 2.04288 0.00000 0.00002 -0.00001 0.00001 2.04289 R18 3.21596 0.00008 0.00030 0.00008 0.00038 3.21633 R19 2.75121 0.00001 0.00020 0.00001 0.00021 2.75142 R20 2.04475 0.00000 0.00001 0.00000 0.00000 2.04475 A1 2.02653 0.00000 0.00001 -0.00005 -0.00004 2.02649 A2 2.07124 0.00000 0.00003 0.00002 0.00005 2.07129 A3 2.18539 0.00000 -0.00004 0.00003 -0.00001 2.18538 A4 1.92312 -0.00001 -0.00001 -0.00021 -0.00022 1.92290 A5 1.98930 0.00001 -0.00005 0.00007 0.00002 1.98932 A6 1.82949 -0.00001 -0.00012 0.00004 -0.00008 1.82941 A7 1.97276 -0.00001 -0.00006 -0.00015 -0.00022 1.97254 A8 1.81450 0.00003 0.00019 0.00028 0.00047 1.81497 A9 1.92099 -0.00001 0.00007 0.00000 0.00008 1.92107 A10 1.96120 -0.00001 -0.00006 -0.00005 -0.00011 1.96109 A11 2.13985 -0.00001 -0.00002 -0.00001 -0.00003 2.13982 A12 2.18207 0.00002 0.00008 0.00007 0.00014 2.18222 A13 1.96098 0.00001 0.00005 0.00004 0.00009 1.96107 A14 2.19194 -0.00001 -0.00001 -0.00004 -0.00005 2.19189 A15 2.13026 0.00000 -0.00003 0.00000 -0.00004 2.13022 A16 1.89774 0.00000 0.00019 0.00008 0.00027 1.89801 A17 1.99547 0.00000 -0.00007 -0.00001 -0.00008 1.99539 A18 1.89159 0.00000 -0.00004 -0.00003 -0.00007 1.89152 A19 2.00244 -0.00001 0.00006 -0.00013 -0.00008 2.00236 A20 1.86385 0.00000 -0.00014 0.00000 -0.00014 1.86371 A21 1.80312 0.00000 -0.00003 0.00011 0.00007 1.80319 A22 2.00665 0.00000 0.00000 0.00000 0.00000 2.00665 A23 2.19879 0.00000 -0.00008 0.00002 -0.00007 2.19873 A24 2.07742 0.00000 0.00008 -0.00002 0.00006 2.07749 A25 2.15410 0.00000 0.00000 -0.00002 -0.00002 2.15408 A26 2.15735 0.00000 0.00002 0.00000 0.00002 2.15737 A27 1.97160 0.00000 -0.00002 0.00002 0.00000 1.97160 A28 2.03477 -0.00001 -0.00016 -0.00008 -0.00023 2.03454 A29 1.69163 -0.00001 0.00006 0.00001 0.00007 1.69171 A30 1.86869 -0.00002 0.00007 -0.00013 -0.00006 1.86863 A31 1.94265 0.00000 -0.00033 0.00008 -0.00025 1.94240 A32 2.15653 0.00000 0.00001 -0.00001 0.00000 2.15653 A33 2.15357 0.00000 0.00001 -0.00002 -0.00002 2.15355 A34 1.97302 0.00000 -0.00001 0.00002 0.00001 1.97303 D1 0.88475 0.00001 0.00000 0.00028 0.00028 0.88504 D2 3.12394 -0.00001 -0.00013 -0.00005 -0.00018 3.12376 D3 -1.05778 -0.00001 -0.00015 0.00003 -0.00012 -1.05790 D4 -2.25050 0.00001 0.00000 0.00012 0.00012 -2.25038 D5 -0.01131 -0.00001 -0.00014 -0.00020 -0.00034 -0.01165 D6 2.09015 -0.00002 -0.00015 -0.00013 -0.00028 2.08987 D7 0.03627 -0.00001 0.00005 -0.00009 -0.00005 0.03622 D8 -3.13271 0.00000 -0.00008 -0.00013 -0.00021 -3.13291 D9 -3.11213 0.00000 0.00005 0.00008 0.00013 -3.11201 D10 0.00208 0.00000 -0.00007 0.00004 -0.00003 0.00204 D11 -0.87082 0.00000 -0.00033 -0.00057 -0.00090 -0.87172 D12 2.28267 -0.00001 -0.00047 -0.00097 -0.00144 2.28123 D13 -3.11903 0.00000 -0.00021 -0.00037 -0.00057 -3.11961 D14 0.03445 0.00000 -0.00034 -0.00077 -0.00111 0.03334 D15 1.08144 0.00000 -0.00038 -0.00047 -0.00085 1.08059 D16 -2.04826 0.00000 -0.00052 -0.00087 -0.00138 -2.04965 D17 0.93793 0.00001 0.00002 0.00001 0.00003 0.93796 D18 2.94235 0.00000 -0.00030 0.00006 -0.00024 2.94211 D19 -1.08138 0.00001 0.00000 0.00010 0.00011 -1.08127 D20 0.92304 0.00000 -0.00031 0.00016 -0.00016 0.92288 D21 3.08416 0.00001 -0.00007 0.00012 0.00005 3.08421 D22 -1.19461 0.00000 -0.00038 0.00017 -0.00021 -1.19482 D23 -0.00468 0.00001 0.00057 0.00063 0.00120 -0.00348 D24 3.13911 0.00001 0.00058 0.00127 0.00186 3.14096 D25 3.12468 0.00001 0.00071 0.00104 0.00175 3.12643 D26 -0.01472 0.00002 0.00072 0.00168 0.00241 -0.01231 D27 3.11916 0.00001 0.00013 0.00026 0.00039 3.11954 D28 -0.00320 0.00000 -0.00014 0.00028 0.00014 -0.00306 D29 -0.00901 0.00000 -0.00003 -0.00019 -0.00022 -0.00922 D30 -3.13136 -0.00001 -0.00030 -0.00017 -0.00046 -3.13183 D31 0.88151 0.00001 -0.00048 -0.00038 -0.00086 0.88065 D32 -3.13874 -0.00001 -0.00029 -0.00051 -0.00080 -3.13954 D33 -1.13834 0.00000 -0.00040 -0.00040 -0.00080 -1.13914 D34 -2.26219 0.00000 -0.00049 -0.00099 -0.00149 -2.26368 D35 0.00074 -0.00001 -0.00031 -0.00112 -0.00143 -0.00069 D36 2.00114 0.00000 -0.00041 -0.00102 -0.00143 1.99971 D37 3.13051 -0.00001 0.00017 -0.00056 -0.00039 3.13012 D38 0.00191 0.00001 0.00002 0.00003 0.00004 0.00196 D39 -0.00868 0.00000 0.00019 0.00014 0.00033 -0.00835 D40 -3.13728 0.00001 0.00003 0.00073 0.00076 -3.13652 D41 -0.92847 0.00000 0.00015 0.00010 0.00025 -0.92822 D42 2.23847 0.00000 0.00027 0.00013 0.00040 2.23887 D43 3.09564 0.00001 0.00003 0.00016 0.00019 3.09583 D44 -0.02061 0.00000 0.00015 0.00020 0.00034 -0.02027 D45 1.10922 0.00001 0.00013 0.00010 0.00023 1.10945 D46 -2.00703 0.00000 0.00024 0.00014 0.00038 -2.00665 D47 0.99902 0.00000 -0.00003 0.00002 -0.00002 0.99901 D48 -1.04274 0.00000 -0.00017 -0.00006 -0.00022 -1.04297 D49 3.12227 0.00001 -0.00015 0.00004 -0.00011 3.12216 D50 0.06223 -0.00002 0.00009 0.00000 0.00009 0.06232 D51 -1.88190 0.00001 0.00008 0.00012 0.00020 -1.88170 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004651 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-1.249118D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506326 -0.324598 1.678900 2 6 0 0.314639 0.844614 0.770794 3 6 0 -1.121961 0.917499 0.311892 4 6 0 -1.613641 -0.380892 -0.213166 5 6 0 -0.544347 -1.469454 -0.164583 6 6 0 0.051752 -1.504430 1.227124 7 1 0 -2.862338 2.113800 0.028271 8 1 0 0.985906 -0.165486 2.636887 9 1 0 0.684922 1.799502 1.184202 10 6 0 -1.840014 2.041756 0.371100 11 1 0 -0.876665 -2.453520 -0.551478 12 1 0 0.100168 -2.446028 1.752754 13 1 0 -3.159305 -1.571042 -1.070224 14 8 0 0.522113 -1.100621 -1.065868 15 16 0 1.267681 0.403929 -0.787848 16 8 0 0.894094 1.375278 -1.806088 17 6 0 -2.838690 -0.612962 -0.685567 18 1 0 -3.611245 0.143071 -0.734245 19 1 0 -1.455818 2.977120 0.750121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492802 0.000000 3 C 2.462282 1.509875 0.000000 4 C 2.842066 2.487630 1.484336 0.000000 5 C 2.411024 2.639640 2.501641 1.526668 0.000000 6 C 1.342662 2.407354 2.842708 2.471903 1.514399 7 H 4.474177 3.500765 2.130843 2.800184 4.272000 8 H 1.083075 2.225580 3.319873 3.863527 3.448222 9 H 2.188246 1.104457 2.191730 3.462679 3.743847 10 C 3.579844 2.497084 1.335313 2.502366 3.780780 11 H 3.379284 3.747706 3.488459 2.225618 1.108382 12 H 2.161223 3.440723 3.857849 3.326675 2.246170 13 H 4.748490 4.614437 3.500550 2.130747 2.769208 14 O 2.852405 2.683340 2.945167 2.409679 1.444192 15 S 2.682397 1.879323 2.680218 3.041088 2.679826 16 O 3.896804 2.694011 2.959709 3.451126 3.585548 17 C 4.106457 3.766829 2.506869 1.333328 2.503799 18 H 4.795453 4.262613 2.809035 2.129903 3.511497 19 H 3.951453 2.771737 2.132028 3.497010 4.630278 6 7 8 9 10 6 C 0.000000 7 H 4.797995 0.000000 8 H 2.157045 5.177742 0.000000 9 H 3.364329 3.744064 2.462125 0.000000 10 C 4.109378 1.080681 4.241642 2.663667 0.000000 11 H 2.219495 5.013923 4.343954 4.851735 4.688998 12 H 1.079462 5.704588 2.601364 4.323160 5.080697 13 H 3.948814 3.856545 5.735942 5.587583 4.107341 14 O 2.375313 4.794179 3.847073 3.674239 4.185577 15 S 3.029922 4.543872 3.483164 2.485198 3.699108 16 O 4.266454 4.245124 4.703447 3.027467 3.558045 17 C 3.578792 2.818751 5.085908 4.661744 3.026785 18 H 4.469762 2.241889 5.709074 4.988111 2.822065 19 H 4.752324 1.801302 4.404302 2.481527 1.079893 11 12 13 14 15 11 H 0.000000 12 H 2.502748 0.000000 13 H 2.501662 4.399883 0.000000 14 O 2.012837 3.151633 3.711355 0.000000 15 S 3.580378 3.992493 4.855765 1.702010 0.000000 16 O 4.401060 5.281861 5.064814 2.610818 1.455988 17 C 2.693543 4.235850 1.081051 3.417226 4.231643 18 H 3.775397 5.163641 1.804249 4.329133 4.886189 19 H 5.614395 5.730349 5.186646 4.882417 4.050198 16 17 18 19 16 O 0.000000 17 C 4.375196 0.000000 18 H 4.792209 1.082034 0.000000 19 H 3.823897 4.106364 3.857595 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349161 0.987225 1.703726 2 6 0 -0.458607 -0.400495 1.164550 3 6 0 0.851185 -0.822533 0.543219 4 6 0 1.376413 0.188248 -0.408469 5 6 0 0.460655 1.403834 -0.528688 6 6 0 0.140413 1.911393 0.861720 7 1 0 2.366875 -2.310835 0.375493 8 1 0 -0.657325 1.173755 2.725144 9 1 0 -0.848305 -1.135045 1.891458 10 6 0 1.440019 -1.986916 0.827028 11 1 0 0.821396 2.179325 -1.233663 12 1 0 0.293883 2.956022 1.086297 13 1 0 2.857452 0.838703 -1.795378 14 8 0 -0.788326 0.976768 -1.114649 15 16 0 -1.629900 -0.256850 -0.298084 16 8 0 -1.560429 -1.515707 -1.026337 17 6 0 2.510574 0.085406 -1.101915 18 1 0 3.173025 -0.767664 -1.036884 19 1 0 1.032501 -2.710124 1.517729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573063 1.1203422 0.9690313 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8284965285 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 -0.000079 -0.000606 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323588223382E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004139 -0.000014143 0.000027510 2 6 0.000013118 -0.000008956 -0.000044499 3 6 -0.000016313 0.000013206 0.000016136 4 6 -0.000004872 -0.000000377 -0.000012543 5 6 0.000044068 0.000004468 -0.000033382 6 6 0.000000473 0.000002006 0.000017465 7 1 -0.000000725 -0.000000490 0.000002554 8 1 -0.000005506 0.000006742 -0.000007950 9 1 0.000002473 0.000013090 -0.000000125 10 6 0.000001843 -0.000006132 0.000008456 11 1 -0.000000523 -0.000013873 0.000006248 12 1 -0.000004525 -0.000002367 -0.000005408 13 1 -0.000000240 0.000000314 0.000002845 14 8 -0.000054451 -0.000022005 0.000014898 15 16 -0.000003019 0.000071379 -0.000041752 16 8 0.000020309 -0.000047680 0.000061287 17 6 0.000004523 0.000003234 -0.000012187 18 1 -0.000001450 0.000000205 0.000004044 19 1 0.000000679 0.000001380 -0.000003597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071379 RMS 0.000021101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079881 RMS 0.000010431 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.54D-07 DEPred=-1.25D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.71D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.01071 0.01196 0.01376 0.01778 Eigenvalues --- 0.01927 0.02028 0.02943 0.02960 0.03264 Eigenvalues --- 0.03512 0.03620 0.04783 0.05109 0.06658 Eigenvalues --- 0.07773 0.07981 0.10230 0.11430 0.11541 Eigenvalues --- 0.13977 0.15979 0.15995 0.15999 0.16008 Eigenvalues --- 0.16049 0.16157 0.17554 0.18752 0.20570 Eigenvalues --- 0.24976 0.25120 0.28119 0.28184 0.30169 Eigenvalues --- 0.31268 0.32476 0.32875 0.33151 0.33519 Eigenvalues --- 0.35562 0.35809 0.35838 0.35932 0.36016 Eigenvalues --- 0.36091 0.38550 0.53913 0.58562 0.70871 Eigenvalues --- 0.94459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.10445602D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34146 -0.22434 -0.21083 0.10770 -0.01399 Iteration 1 RMS(Cart)= 0.00062828 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82099 0.00002 0.00007 0.00002 0.00008 2.82107 R2 2.53726 0.00000 -0.00006 0.00006 0.00000 2.53727 R3 2.04672 -0.00001 -0.00003 0.00000 -0.00003 2.04668 R4 2.85325 0.00001 0.00001 0.00004 0.00006 2.85331 R5 2.08712 0.00001 0.00006 0.00001 0.00007 2.08719 R6 3.55141 -0.00002 -0.00015 -0.00005 -0.00019 3.55121 R7 2.80499 0.00001 0.00001 0.00002 0.00003 2.80502 R8 2.52338 -0.00001 -0.00001 0.00000 -0.00001 2.52336 R9 2.88498 0.00001 -0.00001 0.00004 0.00003 2.88501 R10 2.51963 0.00000 0.00000 0.00001 0.00001 2.51963 R11 2.86180 0.00001 -0.00003 0.00009 0.00006 2.86186 R12 2.09454 0.00001 0.00003 0.00002 0.00005 2.09459 R13 2.72913 -0.00004 -0.00004 -0.00006 -0.00010 2.72903 R14 2.03989 0.00000 -0.00001 0.00001 0.00000 2.03989 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 3.21633 0.00003 0.00018 0.00002 0.00019 3.21653 R19 2.75142 -0.00008 0.00000 -0.00004 -0.00005 2.75137 R20 2.04475 0.00000 0.00000 0.00000 0.00001 2.04475 A1 2.02649 0.00000 -0.00003 -0.00005 -0.00008 2.02641 A2 2.07129 -0.00001 0.00001 -0.00002 -0.00001 2.07128 A3 2.18538 0.00001 0.00002 0.00007 0.00009 2.18547 A4 1.92290 0.00000 -0.00009 -0.00010 -0.00019 1.92271 A5 1.98932 0.00000 0.00002 0.00000 0.00002 1.98934 A6 1.82941 0.00000 -0.00004 0.00005 0.00001 1.82942 A7 1.97254 0.00000 -0.00015 0.00003 -0.00013 1.97241 A8 1.81497 0.00001 0.00026 0.00008 0.00034 1.81532 A9 1.92107 0.00000 0.00004 -0.00004 -0.00001 1.92107 A10 1.96109 0.00000 -0.00006 0.00001 -0.00005 1.96103 A11 2.13982 0.00000 -0.00001 0.00000 -0.00001 2.13981 A12 2.18222 0.00000 0.00007 -0.00001 0.00006 2.18228 A13 1.96107 0.00000 0.00001 0.00000 0.00001 1.96108 A14 2.19189 0.00000 -0.00001 -0.00002 -0.00002 2.19187 A15 2.13022 0.00000 -0.00001 0.00002 0.00001 2.13023 A16 1.89801 0.00000 0.00005 0.00005 0.00010 1.89811 A17 1.99539 0.00000 0.00000 0.00002 0.00002 1.99541 A18 1.89152 0.00000 -0.00002 -0.00011 -0.00014 1.89138 A19 2.00236 -0.00001 -0.00010 -0.00002 -0.00013 2.00224 A20 1.86371 0.00001 0.00004 0.00003 0.00007 1.86379 A21 1.80319 0.00000 0.00005 0.00003 0.00007 1.80326 A22 2.00665 0.00000 0.00000 0.00003 0.00003 2.00668 A23 2.19873 0.00001 0.00000 0.00002 0.00002 2.19875 A24 2.07749 -0.00001 0.00000 -0.00005 -0.00005 2.07744 A25 2.15408 0.00000 -0.00001 0.00000 -0.00001 2.15407 A26 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A27 1.97160 0.00000 0.00000 0.00000 -0.00001 1.97160 A28 2.03454 0.00001 -0.00005 -0.00002 -0.00007 2.03446 A29 1.69171 -0.00001 -0.00002 0.00004 0.00002 1.69172 A30 1.86863 -0.00001 -0.00013 0.00004 -0.00010 1.86854 A31 1.94240 0.00001 0.00000 0.00003 0.00003 1.94243 A32 2.15653 0.00000 0.00001 0.00000 0.00000 2.15654 A33 2.15355 0.00000 -0.00001 0.00000 -0.00001 2.15354 A34 1.97303 0.00000 0.00000 0.00000 0.00001 1.97304 D1 0.88504 0.00001 0.00014 0.00008 0.00023 0.88526 D2 3.12376 0.00000 -0.00013 0.00003 -0.00010 3.12366 D3 -1.05790 0.00000 -0.00010 0.00001 -0.00009 -1.05799 D4 -2.25038 0.00001 0.00008 0.00022 0.00030 -2.25007 D5 -0.01165 0.00000 -0.00019 0.00017 -0.00002 -0.01168 D6 2.08987 0.00000 -0.00016 0.00015 -0.00001 2.08985 D7 0.03622 0.00000 0.00000 0.00007 0.00006 0.03628 D8 -3.13291 0.00000 -0.00011 0.00014 0.00003 -3.13288 D9 -3.11201 0.00000 0.00006 -0.00008 -0.00002 -3.11203 D10 0.00204 0.00000 -0.00005 -0.00001 -0.00005 0.00199 D11 -0.87172 -0.00001 -0.00032 -0.00045 -0.00077 -0.87249 D12 2.28123 -0.00001 -0.00043 -0.00051 -0.00095 2.28028 D13 -3.11961 0.00000 -0.00015 -0.00038 -0.00053 -3.12013 D14 0.03334 0.00000 -0.00025 -0.00045 -0.00070 0.03264 D15 1.08059 0.00000 -0.00028 -0.00039 -0.00067 1.07992 D16 -2.04965 0.00000 -0.00039 -0.00046 -0.00085 -2.05049 D17 0.93796 0.00000 0.00016 -0.00003 0.00013 0.93808 D18 2.94211 0.00000 0.00011 0.00003 0.00014 2.94225 D19 -1.08127 0.00000 0.00017 0.00003 0.00020 -1.08107 D20 0.92288 0.00000 0.00012 0.00009 0.00021 0.92310 D21 3.08421 0.00000 0.00017 -0.00002 0.00015 3.08436 D22 -1.19482 0.00000 0.00013 0.00004 0.00017 -1.19466 D23 -0.00348 0.00001 0.00036 0.00054 0.00089 -0.00259 D24 3.14096 0.00000 0.00048 0.00052 0.00100 -3.14122 D25 3.12643 0.00000 0.00047 0.00060 0.00107 3.12750 D26 -0.01231 0.00000 0.00059 0.00059 0.00118 -0.01113 D27 3.11954 0.00000 0.00002 0.00019 0.00021 3.11976 D28 -0.00306 0.00000 0.00010 0.00009 0.00020 -0.00286 D29 -0.00922 0.00000 -0.00010 0.00012 0.00002 -0.00921 D30 -3.13183 0.00000 -0.00002 0.00002 0.00000 -3.13182 D31 0.88065 0.00000 -0.00020 -0.00038 -0.00058 0.88007 D32 -3.13954 -0.00001 -0.00030 -0.00036 -0.00066 -3.14020 D33 -1.13914 0.00000 -0.00026 -0.00039 -0.00065 -1.13979 D34 -2.26368 0.00000 -0.00031 -0.00037 -0.00068 -2.26436 D35 -0.00069 0.00000 -0.00042 -0.00034 -0.00076 -0.00145 D36 1.99971 0.00000 -0.00037 -0.00037 -0.00075 1.99896 D37 3.13012 0.00000 -0.00001 0.00008 0.00007 3.13020 D38 0.00196 0.00000 -0.00009 -0.00003 -0.00012 0.00183 D39 -0.00835 0.00000 0.00012 0.00006 0.00019 -0.00817 D40 -3.13652 0.00000 0.00004 -0.00005 -0.00001 -3.13653 D41 -0.92822 0.00000 0.00001 0.00003 0.00003 -0.92818 D42 2.23887 0.00000 0.00011 -0.00005 0.00006 2.23893 D43 3.09583 0.00000 0.00006 -0.00003 0.00003 3.09586 D44 -0.02027 0.00000 0.00016 -0.00010 0.00006 -0.02021 D45 1.10945 -0.00001 0.00003 -0.00007 -0.00004 1.10941 D46 -2.00665 0.00000 0.00013 -0.00014 -0.00001 -2.00666 D47 0.99901 0.00000 0.00018 0.00002 0.00019 0.99920 D48 -1.04297 0.00001 0.00011 0.00000 0.00011 -1.04286 D49 3.12216 0.00001 0.00018 0.00000 0.00018 3.12234 D50 0.06232 -0.00001 -0.00019 0.00006 -0.00012 0.06220 D51 -1.88170 0.00001 -0.00003 0.00000 -0.00003 -1.88173 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002778 0.001800 NO RMS Displacement 0.000628 0.001200 YES Predicted change in Energy=-3.910305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506480 -0.324306 1.678822 2 6 0 0.314794 0.844669 0.770338 3 6 0 -1.122012 0.917478 0.311965 4 6 0 -1.613602 -0.380861 -0.213355 5 6 0 -0.544443 -1.469555 -0.164340 6 6 0 0.051724 -1.504196 1.227380 7 1 0 -2.862799 2.113499 0.029740 8 1 0 0.986105 -0.164908 2.636719 9 1 0 0.685120 1.799713 1.183443 10 6 0 -1.840275 2.041549 0.372001 11 1 0 -0.876897 -2.453773 -0.550809 12 1 0 0.100043 -2.445675 1.753234 13 1 0 -3.159035 -1.570778 -1.071166 14 8 0 0.521907 -1.101092 -1.065826 15 16 0 1.267710 0.403516 -0.788124 16 8 0 0.894180 1.374739 -1.806473 17 6 0 -2.838443 -0.612734 -0.686399 18 1 0 -3.610881 0.143403 -0.735373 19 1 0 -1.456100 2.976848 0.751200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492846 0.000000 3 C 2.462176 1.509906 0.000000 4 C 2.842232 2.487626 1.484354 0.000000 5 C 2.411075 2.639611 2.501676 1.526682 0.000000 6 C 1.342663 2.407335 2.842560 2.472025 1.514431 7 H 4.473746 3.500787 2.130835 2.800254 4.272086 8 H 1.083057 2.225597 3.319668 3.863681 3.448276 9 H 2.188325 1.104494 2.191697 3.462668 3.743856 10 C 3.579429 2.497101 1.335306 2.502418 3.780833 11 H 3.379293 3.747703 3.488524 2.225663 1.108408 12 H 2.161235 3.440722 3.857652 3.326787 2.246167 13 H 4.748908 4.614434 3.500561 2.130752 2.769236 14 O 2.852494 2.683352 2.945403 2.409530 1.444140 15 S 2.682353 1.879220 2.680508 3.040981 2.679813 16 O 3.896709 2.693810 2.960050 3.450960 3.585560 17 C 4.106820 3.766830 2.506874 1.333331 2.503822 18 H 4.795806 4.262612 2.809018 2.129902 3.511518 19 H 3.950927 2.771754 2.132029 3.497054 4.630317 6 7 8 9 10 6 C 0.000000 7 H 4.797552 0.000000 8 H 2.157080 5.177020 0.000000 9 H 3.364362 3.743958 2.462182 0.000000 10 C 4.108971 1.080682 4.240970 2.663558 0.000000 11 H 2.219457 5.014062 4.343962 4.851770 4.689094 12 H 1.079463 5.703940 2.601451 4.323228 5.080140 13 H 3.949268 3.856636 5.736467 5.587575 4.107404 14 O 2.375365 4.794798 3.847175 3.674305 4.186101 15 S 3.029892 4.544672 3.483096 2.485127 3.699813 16 O 4.266411 4.246450 4.703287 3.027194 3.559161 17 C 3.579151 2.818829 5.086337 4.661728 3.026842 18 H 4.470085 2.241942 5.709495 4.988070 2.822106 19 H 4.751846 1.801299 4.403428 2.481392 1.079892 11 12 13 14 15 11 H 0.000000 12 H 2.502617 0.000000 13 H 2.501720 4.400485 0.000000 14 O 2.012869 3.151662 3.710790 0.000000 15 S 3.580469 3.992473 4.855308 1.702112 0.000000 16 O 4.401239 5.281830 5.064118 2.610916 1.455964 17 C 2.693598 4.236294 1.081051 3.416783 4.231265 18 H 3.775455 5.164054 1.804256 4.328730 4.885805 19 H 5.614477 5.729696 5.186705 4.883000 4.051012 16 17 18 19 16 O 0.000000 17 C 4.374596 0.000000 18 H 4.791558 1.082037 0.000000 19 H 3.825214 4.106418 3.857641 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349591 0.986312 1.704138 2 6 0 -0.458392 -0.401239 1.164274 3 6 0 0.851828 -0.822221 0.543055 4 6 0 1.376158 0.188946 -0.408746 5 6 0 0.459909 1.404256 -0.528196 6 6 0 0.139543 1.911046 0.862498 7 1 0 2.369024 -2.309043 0.375913 8 1 0 -0.657756 1.172169 2.725659 9 1 0 -0.847649 -1.136383 1.890874 10 6 0 1.441759 -1.985956 0.827211 11 1 0 0.820302 2.180334 -1.232744 12 1 0 0.292584 2.955650 1.087491 13 1 0 2.856169 0.840136 -1.796414 14 8 0 -0.788830 0.976876 -1.114319 15 16 0 -1.629839 -0.257492 -0.298094 16 8 0 -1.559852 -1.516062 -1.026747 17 6 0 2.509901 0.086562 -1.102948 18 1 0 3.172669 -0.766305 -1.038448 19 1 0 1.034846 -2.709430 1.517988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572351 1.1202050 0.9691178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8262991774 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000069 -0.000258 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323588751726E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005548 -0.000007805 0.000004347 2 6 -0.000000858 -0.000003878 -0.000000843 3 6 0.000006832 -0.000003923 -0.000002523 4 6 -0.000010092 0.000002352 0.000003793 5 6 0.000027642 0.000002190 -0.000021082 6 6 0.000002252 0.000008930 0.000008200 7 1 0.000000168 -0.000000177 0.000001984 8 1 -0.000002712 0.000003545 -0.000003323 9 1 0.000004251 -0.000002080 -0.000003785 10 6 -0.000001519 -0.000006937 0.000002593 11 1 0.000001279 -0.000000093 0.000004673 12 1 -0.000004365 -0.000000487 -0.000003824 13 1 0.000001877 0.000001568 -0.000001908 14 8 -0.000022555 -0.000001186 0.000011310 15 16 -0.000019734 0.000042663 -0.000036108 16 8 0.000017071 -0.000037459 0.000035952 17 6 0.000004220 0.000001370 0.000005310 18 1 0.000001070 0.000000925 -0.000002398 19 1 0.000000719 0.000000483 -0.000002368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042663 RMS 0.000012621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054514 RMS 0.000006421 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -5.28D-08 DEPred=-3.91D-08 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.40D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00993 0.01194 0.01375 0.01780 Eigenvalues --- 0.01941 0.02038 0.02920 0.02942 0.03281 Eigenvalues --- 0.03397 0.03805 0.04806 0.05225 0.06652 Eigenvalues --- 0.07381 0.07822 0.10037 0.11401 0.11796 Eigenvalues --- 0.14394 0.15716 0.15994 0.15998 0.16009 Eigenvalues --- 0.16029 0.16070 0.17760 0.18928 0.21073 Eigenvalues --- 0.24985 0.25219 0.27422 0.28181 0.30123 Eigenvalues --- 0.31361 0.32449 0.32760 0.32936 0.33426 Eigenvalues --- 0.35555 0.35807 0.35837 0.35934 0.36028 Eigenvalues --- 0.36115 0.40100 0.54666 0.58629 0.71598 Eigenvalues --- 0.87601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.68873516D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38378 -0.35060 -0.15499 0.13274 -0.01092 Iteration 1 RMS(Cart)= 0.00027753 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82107 0.00000 0.00004 -0.00002 0.00001 2.82108 R2 2.53727 -0.00001 0.00002 -0.00004 -0.00003 2.53724 R3 2.04668 0.00000 -0.00001 -0.00001 -0.00002 2.04666 R4 2.85331 -0.00001 0.00002 -0.00002 0.00000 2.85331 R5 2.08719 0.00000 0.00003 -0.00002 0.00001 2.08720 R6 3.55121 0.00000 -0.00004 -0.00003 -0.00007 3.55114 R7 2.80502 -0.00001 0.00001 -0.00001 0.00000 2.80502 R8 2.52336 -0.00001 -0.00002 0.00001 0.00000 2.52336 R9 2.88501 0.00000 0.00002 -0.00001 0.00001 2.88502 R10 2.51963 -0.00001 -0.00001 0.00000 -0.00001 2.51962 R11 2.86186 0.00000 0.00004 -0.00003 0.00001 2.86187 R12 2.09459 0.00000 0.00002 -0.00002 0.00000 2.09459 R13 2.72903 -0.00002 -0.00005 -0.00004 -0.00009 2.72894 R14 2.03989 0.00000 0.00000 -0.00001 -0.00001 2.03988 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 3.21653 0.00000 0.00004 0.00000 0.00004 3.21657 R19 2.75137 -0.00005 -0.00005 -0.00003 -0.00008 2.75129 R20 2.04475 0.00000 0.00000 0.00000 0.00000 2.04476 A1 2.02641 0.00000 -0.00003 0.00000 -0.00003 2.02638 A2 2.07128 0.00000 -0.00001 -0.00001 -0.00002 2.07126 A3 2.18547 0.00000 0.00004 0.00001 0.00005 2.18552 A4 1.92271 0.00000 -0.00006 -0.00004 -0.00010 1.92260 A5 1.98934 0.00000 0.00001 -0.00001 0.00001 1.98935 A6 1.82942 0.00001 0.00002 0.00004 0.00006 1.82948 A7 1.97241 0.00000 -0.00004 0.00004 0.00000 1.97241 A8 1.81532 0.00000 0.00009 0.00001 0.00010 1.81542 A9 1.92107 0.00000 -0.00002 -0.00004 -0.00006 1.92101 A10 1.96103 0.00000 -0.00001 0.00000 -0.00001 1.96102 A11 2.13981 0.00000 0.00000 0.00001 0.00001 2.13982 A12 2.18228 0.00000 0.00001 -0.00001 0.00000 2.18228 A13 1.96108 0.00000 0.00000 -0.00001 -0.00002 1.96107 A14 2.19187 0.00000 -0.00001 0.00000 0.00000 2.19186 A15 2.13023 0.00000 0.00001 0.00001 0.00002 2.13025 A16 1.89811 0.00000 0.00000 0.00000 -0.00001 1.89810 A17 1.99541 0.00000 0.00002 0.00000 0.00002 1.99542 A18 1.89138 0.00000 -0.00004 -0.00001 -0.00005 1.89133 A19 2.00224 0.00000 -0.00006 -0.00002 -0.00008 2.00216 A20 1.86379 0.00001 0.00005 0.00003 0.00008 1.86387 A21 1.80326 0.00000 0.00003 0.00001 0.00004 1.80331 A22 2.00668 0.00000 0.00001 0.00000 0.00001 2.00670 A23 2.19875 0.00000 0.00003 0.00001 0.00004 2.19878 A24 2.07744 -0.00001 -0.00003 -0.00002 -0.00005 2.07739 A25 2.15407 0.00000 0.00000 0.00001 0.00000 2.15407 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.03446 0.00000 0.00000 -0.00001 -0.00001 2.03446 A29 1.69172 0.00000 0.00000 0.00000 -0.00001 1.69172 A30 1.86854 0.00001 -0.00004 0.00006 0.00002 1.86855 A31 1.94243 0.00000 0.00006 -0.00004 0.00002 1.94245 A32 2.15654 0.00000 0.00000 0.00000 0.00000 2.15653 A33 2.15354 0.00000 -0.00001 0.00000 0.00000 2.15354 A34 1.97304 0.00000 0.00000 0.00000 0.00001 1.97304 D1 0.88526 0.00000 0.00009 0.00003 0.00012 0.88538 D2 3.12366 0.00000 0.00000 0.00005 0.00004 3.12370 D3 -1.05799 0.00000 0.00000 0.00002 0.00002 -1.05797 D4 -2.25007 0.00000 0.00012 0.00005 0.00017 -2.24991 D5 -0.01168 0.00000 0.00002 0.00007 0.00009 -0.01159 D6 2.08985 0.00000 0.00002 0.00004 0.00006 2.08992 D7 0.03628 0.00000 -0.00001 0.00001 0.00000 0.03629 D8 -3.13288 0.00000 0.00003 0.00003 0.00006 -3.13282 D9 -3.11203 0.00000 -0.00003 -0.00001 -0.00004 -3.11207 D10 0.00199 0.00000 0.00000 0.00001 0.00001 0.00200 D11 -0.87249 0.00000 -0.00020 -0.00009 -0.00028 -0.87277 D12 2.28028 0.00000 -0.00027 -0.00015 -0.00042 2.27987 D13 -3.12013 0.00000 -0.00013 -0.00008 -0.00021 -3.12034 D14 0.03264 0.00000 -0.00020 -0.00014 -0.00034 0.03230 D15 1.07992 0.00000 -0.00015 -0.00006 -0.00021 1.07971 D16 -2.05049 0.00000 -0.00022 -0.00012 -0.00034 -2.05083 D17 0.93808 0.00000 0.00007 -0.00005 0.00002 0.93810 D18 2.94225 0.00000 0.00012 -0.00007 0.00005 2.94230 D19 -1.08107 0.00000 0.00009 -0.00002 0.00007 -1.08100 D20 0.92310 0.00000 0.00015 -0.00005 0.00010 0.92319 D21 3.08436 0.00000 0.00009 -0.00005 0.00004 3.08439 D22 -1.19466 0.00000 0.00014 -0.00008 0.00006 -1.19459 D23 -0.00259 0.00000 0.00018 0.00010 0.00028 -0.00231 D24 -3.14122 0.00000 0.00025 0.00021 0.00046 -3.14076 D25 3.12750 0.00000 0.00026 0.00016 0.00042 3.12792 D26 -0.01113 0.00000 0.00032 0.00027 0.00060 -0.01054 D27 3.11976 0.00000 0.00012 0.00005 0.00017 3.11993 D28 -0.00286 0.00000 0.00006 0.00011 0.00017 -0.00269 D29 -0.00921 0.00000 0.00005 -0.00002 0.00002 -0.00919 D30 -3.13182 0.00000 -0.00002 0.00004 0.00002 -3.13180 D31 0.88007 0.00000 -0.00010 -0.00005 -0.00015 0.87992 D32 -3.14020 0.00000 -0.00016 -0.00008 -0.00025 -3.14045 D33 -1.13979 0.00000 -0.00014 -0.00008 -0.00022 -1.14001 D34 -2.26436 0.00000 -0.00016 -0.00016 -0.00032 -2.26468 D35 -0.00145 0.00000 -0.00023 -0.00019 -0.00042 -0.00187 D36 1.99896 0.00000 -0.00020 -0.00019 -0.00039 1.99857 D37 3.13020 0.00000 -0.00008 -0.00006 -0.00014 3.13006 D38 0.00183 0.00000 -0.00002 -0.00001 -0.00003 0.00180 D39 -0.00817 0.00000 0.00000 0.00006 0.00006 -0.00811 D40 -3.13653 0.00000 0.00006 0.00011 0.00017 -3.13636 D41 -0.92818 0.00000 0.00000 -0.00002 -0.00002 -0.92821 D42 2.23893 0.00000 -0.00004 -0.00003 -0.00007 2.23886 D43 3.09586 0.00000 0.00002 0.00000 0.00002 3.09589 D44 -0.02021 0.00000 -0.00002 -0.00001 -0.00003 -0.02024 D45 1.10941 0.00000 -0.00003 -0.00002 -0.00004 1.10937 D46 -2.00666 0.00000 -0.00006 -0.00003 -0.00009 -2.00675 D47 0.99920 0.00000 0.00010 -0.00001 0.00009 0.99928 D48 -1.04286 0.00000 0.00009 -0.00002 0.00008 -1.04278 D49 3.12234 0.00000 0.00012 -0.00001 0.00010 3.12245 D50 0.06220 0.00000 -0.00010 0.00004 -0.00006 0.06214 D51 -1.88173 0.00000 -0.00007 -0.00001 -0.00008 -1.88181 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-9.254606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,14) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,15) 1.7021 -DE/DX = 0.0 ! ! R19 R(15,16) 1.456 -DE/DX = -0.0001 ! ! R20 R(17,18) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1049 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6756 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2184 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1629 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9807 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.8181 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0109 -DE/DX = 0.0 ! ! A8 A(3,2,15) 104.0099 -DE/DX = 0.0 ! ! A9 A(9,2,15) 110.0689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3589 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6022 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0355 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3617 -DE/DX = 0.0 ! ! A14 A(3,4,17) 125.5847 -DE/DX = 0.0 ! ! A15 A(5,4,17) 122.0534 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7536 -DE/DX = 0.0 ! ! A17 A(4,5,11) 114.3284 -DE/DX = 0.0 ! ! A18 A(4,5,14) 108.3683 -DE/DX = 0.0 ! ! A19 A(6,5,11) 114.7197 -DE/DX = 0.0 ! ! A20 A(6,5,14) 106.7871 -DE/DX = 0.0 ! ! A21 A(11,5,14) 103.3193 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9745 -DE/DX = 0.0 ! ! A23 A(1,6,12) 125.9788 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.0284 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4192 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.6089 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9641 -DE/DX = 0.0 ! ! A28 A(5,14,15) 116.5662 -DE/DX = 0.0 ! ! A29 A(2,15,14) 96.9286 -DE/DX = 0.0 ! ! A30 A(2,15,16) 107.0593 -DE/DX = 0.0 ! ! A31 A(14,15,16) 111.293 -DE/DX = 0.0 ! ! A32 A(4,17,13) 123.5605 -DE/DX = 0.0 ! ! A33 A(4,17,18) 123.3889 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.0468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7218 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.9725 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -60.6186 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.9198 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.669 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 119.7398 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0789 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.501 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.306 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) 0.114 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -49.99 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 130.6506 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -178.7705 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 1.8701 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 61.8749 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -117.4844 -DE/DX = 0.0 ! ! D17 D(1,2,15,14) 53.7483 -DE/DX = 0.0 ! ! D18 D(1,2,15,16) 168.5787 -DE/DX = 0.0 ! ! D19 D(3,2,15,14) -61.9409 -DE/DX = 0.0 ! ! D20 D(3,2,15,16) 52.8896 -DE/DX = 0.0 ! ! D21 D(9,2,15,14) 176.7208 -DE/DX = 0.0 ! ! D22 D(9,2,15,16) -68.4488 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1483 -DE/DX = 0.0 ! ! D24 D(2,3,4,17) -179.9788 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.1925 -DE/DX = 0.0 ! ! D26 D(10,3,4,17) -0.6379 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 178.7489 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -0.1639 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.5276 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) -179.4403 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4242 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -179.9204 -DE/DX = 0.0 ! ! D33 D(3,4,5,14) -65.3052 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -129.7385 -DE/DX = 0.0 ! ! D35 D(17,4,5,11) -0.0831 -DE/DX = 0.0 ! ! D36 D(17,4,5,14) 114.5322 -DE/DX = 0.0 ! ! D37 D(3,4,17,13) 179.3471 -DE/DX = 0.0 ! ! D38 D(3,4,17,18) 0.1051 -DE/DX = 0.0 ! ! D39 D(5,4,17,13) -0.468 -DE/DX = 0.0 ! ! D40 D(5,4,17,18) -179.7099 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.181 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 128.2813 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 177.3799 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -1.1579 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 63.5647 -DE/DX = 0.0 ! ! D46 D(14,5,6,12) -114.973 -DE/DX = 0.0 ! ! D47 D(4,5,14,15) 57.2497 -DE/DX = 0.0 ! ! D48 D(6,5,14,15) -59.7513 -DE/DX = 0.0 ! ! D49 D(11,5,14,15) 178.8971 -DE/DX = 0.0 ! ! D50 D(5,14,15,2) 3.5636 -DE/DX = 0.0 ! ! D51 D(5,14,15,16) -107.8152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506480 -0.324306 1.678822 2 6 0 0.314794 0.844669 0.770338 3 6 0 -1.122012 0.917478 0.311965 4 6 0 -1.613602 -0.380861 -0.213355 5 6 0 -0.544443 -1.469555 -0.164340 6 6 0 0.051724 -1.504196 1.227380 7 1 0 -2.862799 2.113499 0.029740 8 1 0 0.986105 -0.164908 2.636719 9 1 0 0.685120 1.799713 1.183443 10 6 0 -1.840275 2.041549 0.372001 11 1 0 -0.876897 -2.453773 -0.550809 12 1 0 0.100043 -2.445675 1.753234 13 1 0 -3.159035 -1.570778 -1.071166 14 8 0 0.521907 -1.101092 -1.065826 15 16 0 1.267710 0.403516 -0.788124 16 8 0 0.894180 1.374739 -1.806473 17 6 0 -2.838443 -0.612734 -0.686399 18 1 0 -3.610881 0.143403 -0.735373 19 1 0 -1.456100 2.976848 0.751200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492846 0.000000 3 C 2.462176 1.509906 0.000000 4 C 2.842232 2.487626 1.484354 0.000000 5 C 2.411075 2.639611 2.501676 1.526682 0.000000 6 C 1.342663 2.407335 2.842560 2.472025 1.514431 7 H 4.473746 3.500787 2.130835 2.800254 4.272086 8 H 1.083057 2.225597 3.319668 3.863681 3.448276 9 H 2.188325 1.104494 2.191697 3.462668 3.743856 10 C 3.579429 2.497101 1.335306 2.502418 3.780833 11 H 3.379293 3.747703 3.488524 2.225663 1.108408 12 H 2.161235 3.440722 3.857652 3.326787 2.246167 13 H 4.748908 4.614434 3.500561 2.130752 2.769236 14 O 2.852494 2.683352 2.945403 2.409530 1.444140 15 S 2.682353 1.879220 2.680508 3.040981 2.679813 16 O 3.896709 2.693810 2.960050 3.450960 3.585560 17 C 4.106820 3.766830 2.506874 1.333331 2.503822 18 H 4.795806 4.262612 2.809018 2.129902 3.511518 19 H 3.950927 2.771754 2.132029 3.497054 4.630317 6 7 8 9 10 6 C 0.000000 7 H 4.797552 0.000000 8 H 2.157080 5.177020 0.000000 9 H 3.364362 3.743958 2.462182 0.000000 10 C 4.108971 1.080682 4.240970 2.663558 0.000000 11 H 2.219457 5.014062 4.343962 4.851770 4.689094 12 H 1.079463 5.703940 2.601451 4.323228 5.080140 13 H 3.949268 3.856636 5.736467 5.587575 4.107404 14 O 2.375365 4.794798 3.847175 3.674305 4.186101 15 S 3.029892 4.544672 3.483096 2.485127 3.699813 16 O 4.266411 4.246450 4.703287 3.027194 3.559161 17 C 3.579151 2.818829 5.086337 4.661728 3.026842 18 H 4.470085 2.241942 5.709495 4.988070 2.822106 19 H 4.751846 1.801299 4.403428 2.481392 1.079892 11 12 13 14 15 11 H 0.000000 12 H 2.502617 0.000000 13 H 2.501720 4.400485 0.000000 14 O 2.012869 3.151662 3.710790 0.000000 15 S 3.580469 3.992473 4.855308 1.702112 0.000000 16 O 4.401239 5.281830 5.064118 2.610916 1.455964 17 C 2.693598 4.236294 1.081051 3.416783 4.231265 18 H 3.775455 5.164054 1.804256 4.328730 4.885805 19 H 5.614477 5.729696 5.186705 4.883000 4.051012 16 17 18 19 16 O 0.000000 17 C 4.374596 0.000000 18 H 4.791558 1.082037 0.000000 19 H 3.825214 4.106418 3.857641 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349591 0.986312 1.704138 2 6 0 -0.458392 -0.401239 1.164274 3 6 0 0.851828 -0.822221 0.543055 4 6 0 1.376158 0.188946 -0.408746 5 6 0 0.459909 1.404256 -0.528196 6 6 0 0.139543 1.911046 0.862498 7 1 0 2.369024 -2.309043 0.375913 8 1 0 -0.657756 1.172169 2.725659 9 1 0 -0.847649 -1.136383 1.890874 10 6 0 1.441759 -1.985956 0.827211 11 1 0 0.820302 2.180334 -1.232744 12 1 0 0.292584 2.955650 1.087491 13 1 0 2.856169 0.840136 -1.796414 14 8 0 -0.788830 0.976876 -1.114319 15 16 0 -1.629839 -0.257492 -0.298094 16 8 0 -1.559852 -1.516062 -1.026747 17 6 0 2.509901 0.086562 -1.102948 18 1 0 3.172669 -0.766305 -1.038448 19 1 0 1.034846 -2.709430 1.517988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572351 1.1202050 0.9691178 ********************************************************************** 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 -- -1.17307 -1.11264 -1.03891 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11652 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18332 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22816 Alpha virt. eigenvalues -- 0.23224 0.23516 0.26763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095693 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414590 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250166 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 H 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 O 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 C 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 0.837232 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821079 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360072 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835804 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 C 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 H 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 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572387 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822595 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652749 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311788 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839295 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095693 2 C -0.414590 3 C 0.087672 4 C -0.047104 5 C 0.156552 6 C -0.250166 7 H 0.162768 8 H 0.149671 9 H 0.178921 10 C -0.360072 11 H 0.148929 12 H 0.164196 13 H 0.156917 14 O -0.572387 15 S 1.177405 16 O -0.652749 17 C -0.311788 18 H 0.160705 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053978 2 C -0.235669 3 C 0.087672 4 C -0.047104 5 C 0.305481 6 C -0.085970 10 C -0.036491 14 O -0.572387 15 S 1.177405 16 O -0.652749 17 C 0.005834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7565 Y= 1.5142 Z= 3.5024 Tot= 3.8899 N-N= 3.528262991774D+02 E-N=-6.337248936999D+02 KE=-3.453655609534D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C8H8O2S1|MEA15|03-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,0.5064804641,-0.3243056056,1.678821733|C,0.3147935 126,0.8446691496,0.7703377325|C,-1.1220116813,0.9174782315,0.311964991 9|C,-1.6136020545,-0.3808610357,-0.2133548178|C,-0.5444428636,-1.46955 50263,-0.1643404165|C,0.0517241329,-1.5041958306,1.2273802661|H,-2.862 7988136,2.1134989889,0.0297403982|H,0.9861047017,-0.1649084299,2.63671 85616|H,0.6851200881,1.7997129121,1.1834428965|C,-1.8402748705,2.04154 94567,0.3720009225|H,-0.8768970349,-2.4537732464,-0.5508089003|H,0.100 043224,-2.4456753466,1.7532343329|H,-3.159034686,-1.5707776044,-1.0711 657818|O,0.5219067323,-1.101092141,-1.0658255021|S,1.2677097141,0.4035 159381,-0.7881243377|O,0.8941804143,1.3747385443,-1.8064725466|C,-2.83 84431872,-0.6127343971,-0.6863988236|H,-3.6108814567,0.1434032768,-0.7 353725303|H,-1.4561000959,2.9768483056,0.7511997017||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0323589|RMSD=5.331e-009|RMSF=1.262e-005|Dipole =0.0048287,-0.1902361,1.518535|PG=C01 [X(C8H8O2S1)]||@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 5 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 18:50:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5064804641,-0.3243056056,1.678821733 C,0,0.3147935126,0.8446691496,0.7703377325 C,0,-1.1220116813,0.9174782315,0.3119649919 C,0,-1.6136020545,-0.3808610357,-0.2133548178 C,0,-0.5444428636,-1.4695550263,-0.1643404165 C,0,0.0517241329,-1.5041958306,1.2273802661 H,0,-2.8627988136,2.1134989889,0.0297403982 H,0,0.9861047017,-0.1649084299,2.6367185616 H,0,0.6851200881,1.7997129121,1.1834428965 C,0,-1.8402748705,2.0415494567,0.3720009225 H,0,-0.8768970349,-2.4537732464,-0.5508089003 H,0,0.100043224,-2.4456753466,1.7532343329 H,0,-3.159034686,-1.5707776044,-1.0711657818 O,0,0.5219067323,-1.101092141,-1.0658255021 S,0,1.2677097141,0.4035159381,-0.7881243377 O,0,0.8941804143,1.3747385443,-1.8064725466 C,0,-2.8384431872,-0.6127343971,-0.6863988236 H,0,-3.6108814567,0.1434032768,-0.7353725303 H,0,-1.4561000959,2.9768483056,0.7511997017 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.8792 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.4441 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.7021 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.456 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.082 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1049 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6756 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2184 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1629 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9807 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 104.8181 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0109 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 104.0099 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 110.0689 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3589 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6022 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0355 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3617 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 125.5847 calculate D2E/DX2 analytically ! ! A15 A(5,4,17) 122.0534 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7536 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 114.3284 calculate D2E/DX2 analytically ! ! A18 A(4,5,14) 108.3683 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 114.7197 calculate D2E/DX2 analytically ! ! A20 A(6,5,14) 106.7871 calculate D2E/DX2 analytically ! ! A21 A(11,5,14) 103.3193 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9745 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 125.9788 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.0284 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4192 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.6089 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.9641 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 116.5662 calculate D2E/DX2 analytically ! ! A29 A(2,15,14) 96.9286 calculate D2E/DX2 analytically ! ! A30 A(2,15,16) 107.0593 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 111.293 calculate D2E/DX2 analytically ! ! A32 A(4,17,13) 123.5605 calculate D2E/DX2 analytically ! ! A33 A(4,17,18) 123.3889 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 113.0468 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7218 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.9725 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -60.6186 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -128.9198 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.669 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 119.7398 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0789 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -179.501 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -178.306 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) 0.114 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -49.99 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 130.6506 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -178.7705 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 1.8701 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 61.8749 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -117.4844 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,14) 53.7483 calculate D2E/DX2 analytically ! ! D18 D(1,2,15,16) 168.5787 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,14) -61.9409 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,16) 52.8896 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,14) 176.7208 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,16) -68.4488 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.1483 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,17) -179.9788 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.1925 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,17) -0.6379 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 178.7489 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,19) -0.1639 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -0.5276 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,19) -179.4403 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4242 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,11) -179.9204 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,14) -65.3052 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,6) -129.7385 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,11) -0.0831 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,14) 114.5322 calculate D2E/DX2 analytically ! ! D37 D(3,4,17,13) 179.3471 calculate D2E/DX2 analytically ! ! D38 D(3,4,17,18) 0.1051 calculate D2E/DX2 analytically ! ! D39 D(5,4,17,13) -0.468 calculate D2E/DX2 analytically ! ! D40 D(5,4,17,18) -179.7099 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.181 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,12) 128.2813 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,1) 177.3799 calculate D2E/DX2 analytically ! ! D44 D(11,5,6,12) -1.1579 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,1) 63.5647 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,12) -114.973 calculate D2E/DX2 analytically ! ! D47 D(4,5,14,15) 57.2497 calculate D2E/DX2 analytically ! ! D48 D(6,5,14,15) -59.7513 calculate D2E/DX2 analytically ! ! D49 D(11,5,14,15) 178.8971 calculate D2E/DX2 analytically ! ! D50 D(5,14,15,2) 3.5636 calculate D2E/DX2 analytically ! ! D51 D(5,14,15,16) -107.8152 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506480 -0.324306 1.678822 2 6 0 0.314794 0.844669 0.770338 3 6 0 -1.122012 0.917478 0.311965 4 6 0 -1.613602 -0.380861 -0.213355 5 6 0 -0.544443 -1.469555 -0.164340 6 6 0 0.051724 -1.504196 1.227380 7 1 0 -2.862799 2.113499 0.029740 8 1 0 0.986105 -0.164908 2.636719 9 1 0 0.685120 1.799713 1.183443 10 6 0 -1.840275 2.041549 0.372001 11 1 0 -0.876897 -2.453773 -0.550809 12 1 0 0.100043 -2.445675 1.753234 13 1 0 -3.159035 -1.570778 -1.071166 14 8 0 0.521907 -1.101092 -1.065826 15 16 0 1.267710 0.403516 -0.788124 16 8 0 0.894180 1.374739 -1.806473 17 6 0 -2.838443 -0.612734 -0.686399 18 1 0 -3.610881 0.143403 -0.735373 19 1 0 -1.456100 2.976848 0.751200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492846 0.000000 3 C 2.462176 1.509906 0.000000 4 C 2.842232 2.487626 1.484354 0.000000 5 C 2.411075 2.639611 2.501676 1.526682 0.000000 6 C 1.342663 2.407335 2.842560 2.472025 1.514431 7 H 4.473746 3.500787 2.130835 2.800254 4.272086 8 H 1.083057 2.225597 3.319668 3.863681 3.448276 9 H 2.188325 1.104494 2.191697 3.462668 3.743856 10 C 3.579429 2.497101 1.335306 2.502418 3.780833 11 H 3.379293 3.747703 3.488524 2.225663 1.108408 12 H 2.161235 3.440722 3.857652 3.326787 2.246167 13 H 4.748908 4.614434 3.500561 2.130752 2.769236 14 O 2.852494 2.683352 2.945403 2.409530 1.444140 15 S 2.682353 1.879220 2.680508 3.040981 2.679813 16 O 3.896709 2.693810 2.960050 3.450960 3.585560 17 C 4.106820 3.766830 2.506874 1.333331 2.503822 18 H 4.795806 4.262612 2.809018 2.129902 3.511518 19 H 3.950927 2.771754 2.132029 3.497054 4.630317 6 7 8 9 10 6 C 0.000000 7 H 4.797552 0.000000 8 H 2.157080 5.177020 0.000000 9 H 3.364362 3.743958 2.462182 0.000000 10 C 4.108971 1.080682 4.240970 2.663558 0.000000 11 H 2.219457 5.014062 4.343962 4.851770 4.689094 12 H 1.079463 5.703940 2.601451 4.323228 5.080140 13 H 3.949268 3.856636 5.736467 5.587575 4.107404 14 O 2.375365 4.794798 3.847175 3.674305 4.186101 15 S 3.029892 4.544672 3.483096 2.485127 3.699813 16 O 4.266411 4.246450 4.703287 3.027194 3.559161 17 C 3.579151 2.818829 5.086337 4.661728 3.026842 18 H 4.470085 2.241942 5.709495 4.988070 2.822106 19 H 4.751846 1.801299 4.403428 2.481392 1.079892 11 12 13 14 15 11 H 0.000000 12 H 2.502617 0.000000 13 H 2.501720 4.400485 0.000000 14 O 2.012869 3.151662 3.710790 0.000000 15 S 3.580469 3.992473 4.855308 1.702112 0.000000 16 O 4.401239 5.281830 5.064118 2.610916 1.455964 17 C 2.693598 4.236294 1.081051 3.416783 4.231265 18 H 3.775455 5.164054 1.804256 4.328730 4.885805 19 H 5.614477 5.729696 5.186705 4.883000 4.051012 16 17 18 19 16 O 0.000000 17 C 4.374596 0.000000 18 H 4.791558 1.082037 0.000000 19 H 3.825214 4.106418 3.857641 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349591 0.986312 1.704138 2 6 0 -0.458392 -0.401239 1.164274 3 6 0 0.851828 -0.822221 0.543055 4 6 0 1.376158 0.188946 -0.408746 5 6 0 0.459909 1.404256 -0.528196 6 6 0 0.139543 1.911046 0.862498 7 1 0 2.369024 -2.309043 0.375913 8 1 0 -0.657756 1.172169 2.725659 9 1 0 -0.847649 -1.136383 1.890874 10 6 0 1.441759 -1.985956 0.827211 11 1 0 0.820302 2.180334 -1.232744 12 1 0 0.292584 2.955650 1.087491 13 1 0 2.856169 0.840136 -1.796414 14 8 0 -0.788830 0.976876 -1.114319 15 16 0 -1.629839 -0.257492 -0.298094 16 8 0 -1.559852 -1.516062 -1.026747 17 6 0 2.509901 0.086562 -1.102948 18 1 0 3.172669 -0.766305 -1.038448 19 1 0 1.034846 -2.709430 1.517988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572351 1.1202050 0.9691178 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8262991774 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: "\\icnas2.cc.ic.ac.uk\mea15\Year 3\Transition state labs\Exercise 3\Other diene\XYLENETSDIENE2optprod2.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=1902639. 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) = -0.323588751776E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17307 -1.11264 -1.03891 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86573 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47266 -0.46708 -0.45290 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11652 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18332 0.18881 0.20155 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20979 Alpha virt. eigenvalues -- 0.21183 0.21348 0.22116 0.22384 0.22816 Alpha virt. eigenvalues -- 0.23224 0.23516 0.26763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095693 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414590 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250166 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 H 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 O 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 C 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 0.837232 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821079 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360072 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835804 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 C 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 H 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 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.572387 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.822595 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.652749 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.311788 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839295 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 H 0.000000 12 H 0.000000 13 H 0.000000 14 O 0.000000 15 S 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.839187 Mulliken charges: 1 1 C -0.095693 2 C -0.414590 3 C 0.087672 4 C -0.047104 5 C 0.156552 6 C -0.250166 7 H 0.162768 8 H 0.149671 9 H 0.178921 10 C -0.360072 11 H 0.148929 12 H 0.164196 13 H 0.156917 14 O -0.572387 15 S 1.177405 16 O -0.652749 17 C -0.311788 18 H 0.160705 19 H 0.160813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053978 2 C -0.235669 3 C 0.087672 4 C -0.047104 5 C 0.305481 6 C -0.085970 10 C -0.036491 14 O -0.572387 15 S 1.177405 16 O -0.652749 17 C 0.005834 APT charges: 1 1 C -0.051649 2 C -0.547115 3 C 0.177698 4 C -0.046767 5 C 0.368524 6 C -0.365470 7 H 0.175459 8 H 0.173208 9 H 0.170810 10 C -0.468727 11 H 0.104687 12 H 0.202668 13 H 0.202105 14 O -0.772904 15 S 1.409492 16 O -0.714696 17 C -0.393368 18 H 0.170113 19 H 0.205939 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121559 2 C -0.376306 3 C 0.177698 4 C -0.046767 5 C 0.473211 6 C -0.162803 10 C -0.087329 14 O -0.772904 15 S 1.409492 16 O -0.714696 17 C -0.021150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7565 Y= 1.5142 Z= 3.5024 Tot= 3.8899 N-N= 3.528262991774D+02 E-N=-6.337248937140D+02 KE=-3.453655609472D+01 Exact polarizability: 89.180 7.487 110.087 -9.827 -12.789 79.801 Approx polarizability: 63.269 7.824 92.956 -10.000 -9.842 63.867 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1826 -0.0782 -0.0256 1.7560 2.0519 2.3316 Low frequencies --- 55.7141 111.1887 177.5856 Diagonal vibrational polarizability: 31.2095046 11.5857951 24.3955811 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.7141 111.1887 177.5856 Red. masses -- 4.0848 6.3260 5.3439 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3170 4.3196 4.9689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.04 0.02 0.13 0.02 0.16 0.00 -0.04 2 6 -0.04 -0.02 0.00 -0.02 0.11 0.09 -0.01 -0.01 -0.02 3 6 0.01 0.01 0.06 -0.10 0.01 0.00 -0.03 -0.05 -0.03 4 6 -0.06 -0.04 -0.03 -0.07 0.00 0.00 -0.06 -0.07 -0.08 5 6 0.01 0.02 0.06 -0.02 0.03 0.00 -0.08 -0.08 -0.13 6 6 0.02 -0.03 0.08 0.04 0.09 -0.01 0.16 -0.04 -0.08 7 1 0.16 0.14 0.30 -0.37 -0.24 -0.31 0.07 0.03 0.17 8 1 -0.06 -0.06 0.03 0.04 0.17 0.02 0.30 0.02 0.00 9 1 -0.07 -0.04 -0.04 -0.03 0.16 0.14 0.00 0.04 0.04 10 6 0.11 0.10 0.23 -0.27 -0.12 -0.18 0.05 0.03 0.13 11 1 0.04 0.03 0.10 -0.03 -0.01 -0.04 -0.11 -0.14 -0.21 12 1 0.04 -0.04 0.11 0.07 0.09 -0.04 0.31 -0.06 -0.10 13 1 -0.24 -0.21 -0.30 -0.07 -0.08 -0.04 0.16 0.08 0.23 14 8 -0.02 0.09 0.05 -0.08 0.07 0.09 -0.22 0.07 0.09 15 16 0.02 0.00 -0.05 0.05 -0.07 0.00 -0.09 -0.04 0.06 16 8 0.12 0.05 -0.12 0.41 -0.07 0.02 0.09 0.12 -0.21 17 6 -0.19 -0.16 -0.23 -0.09 -0.06 -0.02 0.11 0.06 0.18 18 1 -0.26 -0.23 -0.33 -0.12 -0.09 -0.02 0.21 0.15 0.36 19 1 0.16 0.15 0.30 -0.33 -0.13 -0.22 0.11 0.10 0.24 4 5 6 A A A Frequencies -- 226.4800 293.3313 302.7586 Red. masses -- 7.0834 6.4220 3.2780 Frc consts -- 0.2141 0.3256 0.1770 IR Inten -- 14.5920 5.2980 5.4930 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 0.02 0.02 0.12 -0.01 -0.13 0.06 -0.07 2 6 -0.11 0.01 -0.13 0.00 0.10 0.00 0.00 0.01 -0.01 3 6 -0.09 0.00 -0.11 0.03 0.10 0.04 0.00 0.05 0.00 4 6 -0.04 0.00 -0.08 0.10 0.08 0.04 0.03 0.03 -0.01 5 6 0.02 0.04 0.02 0.06 0.05 0.07 0.05 0.03 0.01 6 6 0.22 -0.06 0.10 0.20 0.10 0.07 0.02 0.05 0.00 7 1 0.06 0.11 0.21 -0.20 -0.16 0.16 0.14 0.24 -0.26 8 1 0.21 -0.15 0.07 -0.03 0.12 -0.03 -0.32 0.10 -0.14 9 1 -0.17 -0.03 -0.20 0.05 0.16 0.08 0.05 0.02 0.03 10 6 -0.01 0.08 0.09 -0.18 0.01 0.07 0.13 0.08 -0.15 11 1 -0.01 0.07 0.04 -0.07 0.02 -0.03 0.01 0.01 -0.03 12 1 0.46 -0.13 0.23 0.40 0.06 0.11 0.01 0.05 0.01 13 1 0.10 0.15 0.14 -0.14 0.16 -0.15 0.27 -0.37 0.03 14 8 -0.07 0.15 0.07 0.04 -0.08 0.17 -0.06 0.09 0.15 15 16 -0.04 0.02 -0.19 0.02 -0.19 -0.03 -0.01 -0.05 -0.01 16 8 -0.01 -0.27 0.31 -0.24 -0.09 -0.22 -0.07 -0.05 -0.01 17 6 0.04 0.09 0.04 0.00 0.12 -0.12 0.06 -0.22 0.09 18 1 0.05 0.10 0.03 0.04 0.14 -0.26 -0.10 -0.35 0.25 19 1 -0.02 0.13 0.13 -0.38 0.08 0.04 0.28 -0.04 -0.20 7 8 9 A A A Frequencies -- 345.4602 363.7329 392.4546 Red. masses -- 3.5136 6.8695 2.6572 Frc consts -- 0.2471 0.5355 0.2411 IR Inten -- 0.8988 35.0447 2.5094 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 0.02 -0.02 -0.06 0.08 -0.05 2 6 -0.04 0.04 0.06 0.17 -0.01 0.06 -0.06 0.02 0.06 3 6 -0.07 0.05 0.05 0.11 -0.13 0.11 -0.05 -0.08 0.13 4 6 -0.09 0.08 0.07 -0.11 -0.06 0.06 -0.05 -0.11 0.10 5 6 -0.09 0.06 0.01 -0.05 0.03 -0.03 0.03 -0.08 0.00 6 6 0.02 0.03 0.05 -0.16 0.11 -0.10 0.13 0.00 -0.02 7 1 0.06 0.24 -0.19 -0.06 -0.32 0.00 0.13 0.20 -0.27 8 1 0.60 -0.06 0.26 0.20 0.02 0.01 -0.18 0.18 -0.10 9 1 -0.11 0.06 0.04 0.03 0.06 0.04 -0.13 0.10 0.09 10 6 0.05 0.08 -0.09 0.02 -0.19 0.07 0.14 -0.05 -0.08 11 1 -0.09 0.07 0.02 0.11 -0.05 -0.03 0.09 -0.14 -0.04 12 1 0.13 0.01 0.07 -0.51 0.18 -0.21 0.30 -0.02 -0.03 13 1 0.02 -0.21 0.05 -0.17 0.01 0.03 -0.35 0.25 0.01 14 8 0.04 -0.10 -0.13 -0.16 0.26 0.04 0.02 -0.01 0.00 15 16 0.01 -0.03 -0.05 0.19 -0.01 -0.10 -0.02 0.02 -0.03 16 8 -0.04 -0.02 -0.07 -0.19 -0.07 -0.02 0.00 0.00 0.00 17 6 -0.09 -0.10 0.10 -0.10 0.02 0.08 -0.10 0.12 0.00 18 1 -0.20 -0.18 0.20 0.00 0.10 0.14 0.10 0.27 -0.14 19 1 0.19 -0.03 -0.14 0.01 -0.11 0.15 0.37 -0.22 -0.13 10 11 12 A A A Frequencies -- 445.4463 470.6429 512.2409 Red. masses -- 3.3246 2.9842 3.6143 Frc consts -- 0.3887 0.3895 0.5588 IR Inten -- 12.1959 7.9517 10.0280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 0.02 0.12 0.05 -0.02 0.00 0.05 0.21 2 6 -0.02 0.00 0.08 0.01 0.05 -0.05 0.04 0.10 0.14 3 6 -0.15 -0.05 -0.14 -0.08 -0.13 -0.12 0.02 0.09 0.05 4 6 -0.15 -0.08 -0.17 0.01 -0.05 0.01 0.08 -0.11 -0.12 5 6 0.01 0.04 0.00 0.07 0.02 0.10 0.01 -0.16 0.05 6 6 0.03 -0.03 0.04 -0.11 0.17 -0.02 -0.08 -0.08 0.03 7 1 -0.18 -0.05 -0.24 0.09 0.04 0.03 -0.28 -0.13 -0.45 8 1 -0.24 0.09 -0.03 0.20 -0.02 0.02 0.02 0.13 0.20 9 1 0.04 0.02 0.13 0.01 0.11 0.02 0.01 0.04 0.04 10 6 -0.01 0.07 0.01 0.06 -0.03 0.02 -0.01 0.05 -0.03 11 1 0.05 0.09 0.08 0.07 -0.05 0.03 -0.02 -0.10 0.08 12 1 0.11 -0.04 0.07 -0.44 0.24 -0.13 -0.24 -0.01 -0.19 13 1 0.23 0.23 0.39 0.19 0.27 0.36 0.02 -0.01 -0.14 14 8 0.07 0.00 -0.05 0.08 -0.06 0.11 -0.05 -0.03 0.04 15 16 0.13 -0.03 0.05 -0.09 -0.01 -0.02 -0.04 0.03 -0.10 16 8 -0.05 0.01 -0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.02 17 6 -0.01 0.03 0.05 0.00 0.01 0.00 0.14 0.00 -0.07 18 1 -0.12 -0.06 -0.09 -0.18 -0.16 -0.40 0.31 0.14 0.04 19 1 0.28 0.29 0.42 0.18 0.01 0.13 0.24 0.22 0.28 13 14 15 A A A Frequencies -- 562.0218 614.5634 618.2609 Red. masses -- 2.7394 1.8409 1.2963 Frc consts -- 0.5098 0.4097 0.2919 IR Inten -- 9.0213 6.2823 5.1126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 0.10 0.02 0.00 -0.02 2 6 0.14 0.06 -0.07 0.04 0.10 -0.02 -0.02 0.00 -0.04 3 6 0.15 -0.05 0.00 0.00 -0.05 -0.06 -0.03 -0.03 -0.05 4 6 -0.05 0.03 -0.02 -0.01 -0.07 -0.07 -0.05 -0.03 -0.04 5 6 -0.10 0.04 0.06 -0.06 -0.06 0.05 0.02 0.03 0.03 6 6 0.07 0.08 0.11 0.00 0.03 0.07 -0.02 0.06 0.02 7 1 -0.21 -0.48 -0.25 0.38 0.27 0.52 -0.02 -0.02 -0.04 8 1 -0.24 -0.02 -0.04 -0.12 0.05 0.08 0.02 -0.05 -0.01 9 1 0.14 0.04 -0.08 0.06 0.10 0.00 0.00 0.02 -0.02 10 6 0.06 -0.12 0.03 0.03 -0.03 0.00 0.01 0.00 0.00 11 1 -0.13 0.06 0.07 -0.01 -0.02 0.12 0.05 0.04 0.05 12 1 0.32 0.02 0.19 0.08 0.04 -0.01 -0.11 0.07 0.03 13 1 0.12 -0.08 0.07 0.03 -0.01 -0.01 -0.34 -0.29 -0.47 14 8 -0.02 -0.05 -0.09 -0.03 0.02 -0.07 0.06 -0.01 0.03 15 16 -0.07 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 0.01 16 8 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 -0.03 -0.02 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.01 18 1 -0.14 -0.11 0.10 0.09 0.03 0.05 0.34 0.32 0.54 19 1 0.16 0.16 0.39 -0.28 -0.29 -0.45 0.07 0.05 0.10 16 17 18 A A A Frequencies -- 630.4575 697.9710 751.2894 Red. masses -- 6.4459 3.5326 4.7992 Frc consts -- 1.5095 1.0140 1.5960 IR Inten -- 59.7715 47.3777 3.1251 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 0.04 -0.03 0.00 0.01 -0.04 -0.06 2 6 -0.07 0.04 -0.06 0.15 -0.10 0.28 -0.05 0.01 -0.15 3 6 0.00 0.02 0.07 0.03 0.02 -0.01 0.18 0.17 0.28 4 6 0.09 -0.06 0.04 -0.10 0.03 -0.09 -0.21 -0.17 -0.27 5 6 0.07 0.00 0.00 0.09 0.11 -0.04 0.04 0.02 0.01 6 6 -0.04 0.00 0.02 0.06 -0.05 -0.03 -0.03 0.05 0.02 7 1 -0.16 -0.04 -0.33 0.14 0.01 0.32 -0.03 0.02 -0.07 8 1 0.25 -0.07 0.13 -0.34 0.26 -0.16 0.25 -0.22 0.05 9 1 -0.04 0.06 0.01 0.30 -0.07 0.34 -0.16 -0.04 -0.23 10 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 11 1 0.47 0.05 0.25 0.09 0.15 0.01 0.08 0.05 0.06 12 1 -0.07 0.02 -0.01 -0.27 0.01 -0.04 -0.13 0.05 0.06 13 1 -0.05 0.09 0.01 0.04 -0.03 0.02 0.20 0.22 0.37 14 8 0.10 0.37 -0.26 0.09 0.04 -0.03 0.09 -0.03 0.07 15 16 -0.12 -0.15 0.12 -0.12 -0.01 -0.05 -0.01 -0.01 0.02 16 8 0.00 -0.09 -0.03 0.01 -0.03 -0.02 0.01 0.00 0.01 17 6 0.06 -0.01 -0.04 -0.05 0.03 0.03 -0.02 0.01 0.04 18 1 0.12 0.03 -0.22 -0.07 0.02 0.18 -0.02 0.01 0.02 19 1 0.24 0.05 0.17 -0.28 -0.06 -0.20 -0.21 -0.19 -0.34 19 20 21 A A A Frequencies -- 821.3213 837.5804 864.4448 Red. masses -- 2.3190 3.9187 1.8653 Frc consts -- 0.9217 1.6197 0.8213 IR Inten -- 14.0413 3.1079 15.1056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.07 -0.13 0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 -0.08 0.14 -0.03 0.14 -0.06 0.09 -0.04 0.03 3 6 -0.02 -0.06 0.05 0.06 -0.08 -0.05 0.02 0.07 -0.07 4 6 0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 0.05 5 6 -0.05 0.10 0.00 0.08 0.07 -0.16 -0.01 -0.11 0.05 6 6 -0.09 0.10 0.00 -0.09 -0.20 -0.12 -0.07 0.03 -0.03 7 1 0.04 0.03 -0.01 0.08 -0.24 0.14 -0.02 -0.13 0.12 8 1 0.52 -0.03 0.12 0.42 0.13 0.32 0.41 -0.12 0.10 9 1 -0.06 0.03 0.23 -0.04 0.08 -0.12 0.33 -0.07 0.11 10 6 0.02 -0.08 0.04 0.08 -0.10 0.00 0.00 0.09 -0.05 11 1 -0.12 0.14 0.01 0.05 0.12 -0.12 0.19 -0.18 0.05 12 1 0.51 -0.06 0.33 0.35 -0.25 -0.12 0.51 -0.08 0.08 13 1 0.20 -0.07 -0.10 0.09 -0.09 -0.03 -0.24 0.10 0.09 14 8 0.00 0.00 0.00 0.11 0.02 0.12 0.03 0.03 0.02 15 16 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 6 0.12 0.00 -0.08 -0.07 0.05 0.02 -0.05 -0.03 0.06 18 1 0.12 0.00 -0.01 -0.22 -0.07 0.18 0.06 0.06 -0.07 19 1 0.13 -0.20 -0.02 -0.02 -0.01 0.05 -0.27 0.27 0.00 22 23 24 A A A Frequencies -- 932.0486 948.8127 966.8653 Red. masses -- 1.7888 1.5848 1.5876 Frc consts -- 0.9156 0.8406 0.8744 IR Inten -- 7.2823 9.8278 3.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 0.03 -0.03 -0.01 -0.14 0.02 -0.05 2 6 0.08 0.05 -0.03 0.12 0.02 -0.05 0.06 0.02 -0.01 3 6 -0.02 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 -0.01 4 6 0.01 -0.05 0.02 -0.01 0.01 0.00 0.00 0.01 0.01 5 6 0.03 0.15 -0.09 0.00 -0.05 0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 -0.06 -0.01 -0.03 0.12 -0.04 0.05 7 1 -0.01 0.18 -0.08 -0.05 0.52 -0.26 -0.01 0.19 -0.09 8 1 -0.18 -0.05 -0.01 -0.12 -0.10 -0.05 0.63 -0.19 0.23 9 1 0.12 -0.01 -0.05 0.26 -0.02 0.01 0.26 0.00 0.09 10 6 -0.03 0.00 0.02 -0.11 0.00 0.08 -0.04 -0.01 0.03 11 1 -0.11 0.15 -0.11 0.09 -0.07 0.03 -0.05 0.03 -0.01 12 1 0.13 -0.10 0.26 0.30 -0.08 0.03 -0.53 0.09 -0.12 13 1 -0.47 0.26 0.15 0.21 -0.13 -0.07 -0.06 0.02 0.01 14 8 -0.02 -0.03 0.01 0.03 0.01 0.02 -0.03 -0.02 -0.02 15 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.03 -0.12 0.05 -0.02 0.06 -0.02 -0.01 -0.01 0.01 18 1 0.41 0.20 -0.38 -0.21 -0.09 0.19 0.02 0.01 -0.03 19 1 0.11 -0.10 -0.02 0.37 -0.33 -0.06 0.14 -0.13 -0.02 25 26 27 A A A Frequencies -- 1029.6097 1035.7714 1041.9893 Red. masses -- 1.3847 3.1601 1.4124 Frc consts -- 0.8649 1.9975 0.9035 IR Inten -- 14.8657 68.1788 131.6478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.01 2 6 0.01 -0.01 0.01 0.04 0.06 0.01 0.01 0.01 0.01 3 6 0.03 0.03 0.04 -0.02 0.00 0.02 0.00 0.01 0.01 4 6 -0.01 0.00 -0.02 -0.03 -0.06 -0.01 0.02 0.01 0.04 5 6 -0.03 -0.01 -0.01 0.29 0.08 0.07 0.06 0.01 -0.01 6 6 0.01 0.01 0.00 -0.05 0.00 -0.01 -0.01 0.02 0.01 7 1 0.34 0.30 0.49 0.03 -0.05 0.09 0.10 0.07 0.16 8 1 0.01 0.00 0.00 0.09 -0.04 0.03 0.02 -0.05 0.03 9 1 -0.05 -0.04 -0.06 -0.15 0.06 -0.09 -0.05 -0.03 -0.06 10 6 -0.09 -0.07 -0.12 0.01 0.02 -0.03 -0.02 -0.02 -0.04 11 1 -0.03 0.01 0.00 0.45 -0.13 0.00 0.09 -0.11 -0.10 12 1 -0.01 0.02 -0.04 0.09 -0.11 0.44 0.01 -0.01 0.11 13 1 -0.10 -0.07 -0.13 0.00 -0.26 -0.32 0.37 0.26 0.45 14 8 0.02 0.01 0.01 -0.20 -0.08 -0.08 -0.04 -0.01 -0.02 15 16 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 16 8 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 17 6 0.03 0.02 0.04 0.02 0.10 0.04 -0.08 -0.05 -0.12 18 1 -0.08 -0.08 -0.15 -0.32 -0.20 -0.06 0.28 0.27 0.52 19 1 0.34 0.28 0.50 -0.08 0.10 0.02 0.08 0.11 0.15 28 29 30 A A A Frequencies -- 1060.8574 1073.9231 1091.8305 Red. masses -- 2.0693 2.3507 1.9567 Frc consts -- 1.3721 1.5973 1.3743 IR Inten -- 9.6002 139.2482 117.9678 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 -0.01 0.04 -0.01 0.03 -0.04 -0.03 2 6 -0.01 0.09 -0.03 0.02 -0.06 0.02 -0.06 0.06 -0.04 3 6 0.01 0.00 0.01 0.03 0.01 -0.03 0.00 0.00 0.03 4 6 0.00 0.02 0.00 -0.01 0.03 -0.02 0.01 -0.01 0.01 5 6 -0.01 0.02 0.15 0.01 0.01 0.12 -0.03 -0.02 -0.02 6 6 -0.01 -0.12 -0.10 0.01 -0.03 -0.08 -0.01 -0.04 0.01 7 1 0.03 0.00 0.04 0.00 0.13 -0.05 0.05 -0.06 0.09 8 1 0.08 0.27 -0.13 0.16 0.39 -0.03 -0.11 -0.17 -0.04 9 1 0.05 0.35 0.27 -0.23 -0.34 -0.42 0.45 0.43 0.64 10 6 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.03 11 1 -0.02 0.44 0.60 -0.10 0.27 0.33 -0.11 0.02 -0.03 12 1 0.00 -0.13 -0.01 0.14 0.02 -0.32 -0.11 -0.06 0.20 13 1 -0.01 0.08 0.10 -0.10 0.09 0.08 0.05 -0.01 0.01 14 8 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 15 16 0.00 -0.05 -0.02 0.00 0.09 0.06 0.01 0.09 0.04 16 8 0.00 0.10 0.05 0.01 -0.18 -0.10 0.00 -0.15 -0.09 17 6 -0.01 -0.03 -0.01 -0.01 -0.04 0.01 0.00 0.01 -0.01 18 1 0.10 0.07 0.06 0.11 0.07 -0.01 -0.02 -0.01 0.03 19 1 0.02 0.03 0.04 0.10 -0.08 0.00 0.01 0.08 0.08 31 32 33 A A A Frequencies -- 1118.4440 1145.9477 1195.5012 Red. masses -- 1.7405 1.1681 1.4579 Frc consts -- 1.2827 0.9038 1.2276 IR Inten -- 52.2835 3.5706 6.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 -0.06 -0.05 0.03 -0.01 -0.04 0.00 0.04 3 6 0.05 0.02 0.00 0.05 0.01 -0.04 0.09 0.02 -0.07 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.03 0.12 -0.04 5 6 0.08 0.03 0.01 -0.06 0.01 0.03 -0.03 -0.01 -0.01 6 6 0.00 0.04 0.00 0.01 -0.02 -0.02 0.01 0.00 0.02 7 1 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 0.10 -0.06 8 1 -0.09 0.08 0.03 0.12 0.62 -0.08 -0.04 -0.10 0.00 9 1 0.73 -0.29 0.21 0.22 -0.21 -0.10 -0.32 0.31 0.18 10 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.03 11 1 0.16 0.04 0.08 0.12 -0.30 -0.22 0.71 -0.30 0.06 12 1 0.17 0.10 -0.39 -0.22 -0.09 0.51 0.01 0.01 -0.09 13 1 -0.04 0.03 0.03 0.01 -0.01 -0.01 -0.15 0.08 0.05 14 8 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.02 0.01 15 16 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 18 1 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.12 0.06 -0.12 19 1 0.12 -0.07 0.03 0.06 -0.06 -0.01 0.15 -0.14 -0.01 34 35 36 A A A Frequencies -- 1198.6093 1225.3745 1258.0810 Red. masses -- 1.5025 2.2693 1.8265 Frc consts -- 1.2718 2.0076 1.7032 IR Inten -- 20.5146 13.9313 41.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.04 -0.07 2 6 0.02 0.00 0.00 0.05 0.01 -0.03 -0.08 0.19 0.13 3 6 -0.04 -0.01 0.03 -0.06 -0.01 0.05 0.01 0.00 -0.02 4 6 0.03 -0.06 0.05 0.02 -0.09 0.02 -0.01 0.04 -0.02 5 6 -0.10 0.02 -0.13 -0.13 0.21 0.13 -0.01 -0.02 0.05 6 6 0.03 0.02 0.01 0.03 -0.08 -0.06 0.01 -0.01 -0.06 7 1 0.00 -0.05 0.02 0.00 -0.02 0.02 0.02 -0.21 0.13 8 1 -0.03 -0.02 0.00 -0.04 -0.13 0.01 -0.14 -0.61 0.00 9 1 0.13 -0.22 -0.16 0.06 0.02 0.01 0.27 -0.47 -0.34 10 6 0.01 0.02 -0.02 0.02 0.02 -0.02 0.02 -0.02 0.00 11 1 0.61 0.29 0.58 0.33 -0.45 -0.35 -0.01 -0.05 -0.01 12 1 -0.11 0.01 0.16 0.12 0.03 -0.54 -0.01 -0.03 0.02 13 1 0.14 -0.07 -0.03 0.23 -0.14 -0.08 -0.06 0.03 0.01 14 8 -0.01 -0.04 0.04 0.01 -0.01 0.00 0.01 0.01 0.00 15 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 17 6 0.01 0.02 -0.02 0.03 0.02 -0.03 0.00 -0.01 0.01 18 1 -0.03 -0.02 0.01 0.10 0.05 -0.05 0.02 0.01 -0.01 19 1 -0.07 0.07 0.01 -0.13 0.12 0.01 0.17 -0.16 -0.04 37 38 39 A A A Frequencies -- 1311.4058 1312.7133 1330.4723 Red. masses -- 2.2513 2.4326 1.1568 Frc consts -- 2.2811 2.4698 1.2065 IR Inten -- 16.3914 0.2910 18.1851 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.07 0.00 0.04 0.01 0.00 -0.01 -0.01 2 6 -0.01 -0.13 -0.02 0.09 -0.04 -0.08 -0.03 0.03 0.02 3 6 0.03 0.00 -0.02 -0.18 -0.03 0.14 0.04 -0.03 -0.01 4 6 0.00 -0.01 0.00 -0.06 0.20 -0.08 -0.04 0.02 0.01 5 6 -0.03 0.01 0.09 0.02 -0.08 0.03 0.02 -0.02 -0.01 6 6 0.05 -0.04 -0.18 0.00 -0.01 -0.02 0.00 0.01 0.01 7 1 0.00 0.16 -0.10 -0.03 -0.42 0.26 0.05 0.43 -0.28 8 1 -0.18 -0.60 0.12 0.04 0.10 0.00 -0.01 -0.03 0.00 9 1 -0.09 0.03 0.06 0.16 -0.07 -0.04 0.05 -0.07 -0.04 10 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.02 -0.05 0.01 11 1 -0.04 -0.01 0.03 0.13 -0.15 -0.02 -0.06 0.04 0.02 12 1 -0.22 -0.13 0.58 -0.05 -0.05 0.20 0.01 0.00 0.00 13 1 -0.04 0.02 0.01 0.24 -0.17 -0.06 0.38 -0.29 -0.08 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.03 0.02 -0.04 0.00 0.03 18 1 -0.02 -0.02 0.04 0.37 0.26 -0.41 0.28 0.23 -0.33 19 1 -0.08 0.06 0.03 0.14 -0.11 -0.03 -0.39 0.27 0.10 40 41 42 A A A Frequencies -- 1350.8233 1736.9029 1790.8757 Red. masses -- 1.4494 8.5754 9.7417 Frc consts -- 1.5583 15.2425 18.4083 IR Inten -- 40.1923 6.4329 6.4770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.21 0.44 -0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 0.01 -0.02 -0.03 0.03 0.04 -0.03 -0.01 3 6 0.07 0.06 -0.08 0.00 0.01 -0.01 -0.29 0.54 -0.12 4 6 -0.01 -0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 -0.12 5 6 0.01 0.02 -0.01 0.02 0.03 -0.02 -0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 0.40 0.00 0.01 0.00 7 1 -0.05 -0.32 0.22 0.00 0.01 0.00 0.23 -0.07 -0.12 8 1 -0.02 -0.04 0.01 0.06 -0.11 -0.29 0.00 0.01 -0.01 9 1 -0.14 0.11 0.06 0.03 -0.16 -0.17 -0.09 0.07 0.03 10 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 0.11 11 1 -0.13 0.10 0.03 0.02 -0.16 -0.15 0.02 -0.04 0.01 12 1 0.00 0.00 0.00 -0.03 -0.30 -0.12 0.00 0.01 0.00 13 1 0.42 -0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 0.08 14 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 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 6 -0.06 0.02 0.03 0.00 0.00 0.00 -0.21 0.03 0.13 18 1 0.21 0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 -0.01 19 1 0.44 -0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 0.18 43 44 45 A A A Frequencies -- 1803.4307 2705.4825 2720.2255 Red. masses -- 9.9225 1.0676 1.0705 Frc consts -- 19.0138 4.6040 4.6670 IR Inten -- 0.4996 55.5926 39.8904 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.03 -0.05 0.04 3 6 0.08 -0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.01 -0.02 -0.05 0.05 0.00 0.00 0.00 6 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.10 0.03 0.05 0.00 0.00 0.00 -0.16 0.06 0.07 8 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 0.02 0.10 9 1 0.03 -0.06 0.01 0.02 0.03 -0.03 0.34 0.63 -0.62 10 6 -0.09 0.19 -0.05 0.00 0.00 0.00 0.02 0.01 -0.02 11 1 0.09 -0.04 -0.03 0.34 0.70 -0.62 -0.02 -0.03 0.03 12 1 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.00 13 1 -0.10 -0.18 0.18 -0.03 -0.06 0.06 -0.01 -0.01 0.01 14 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 -0.42 0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.16 0.22 -0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 19 1 0.01 0.10 -0.07 0.00 0.00 0.00 -0.07 -0.15 0.14 46 47 48 A A A Frequencies -- 2723.7130 2729.3816 2757.8540 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8050 IR Inten -- 78.8920 75.9208 100.4232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 7 1 -0.11 0.04 0.05 0.60 -0.25 -0.27 -0.02 0.01 0.01 8 1 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.25 0.14 0.83 9 1 -0.03 -0.06 0.06 0.10 0.18 -0.18 -0.03 -0.06 0.06 10 6 0.01 0.00 -0.01 -0.06 -0.02 0.05 0.00 0.00 0.00 11 1 -0.03 -0.07 0.06 -0.01 -0.02 0.01 0.00 -0.01 0.01 12 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.45 -0.09 13 1 -0.25 -0.43 0.43 -0.05 -0.08 0.08 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 -0.02 0.08 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.47 -0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 19 1 -0.03 -0.07 0.06 0.20 0.45 -0.40 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9875 2781.0457 2789.7276 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8370 IR Inten -- 157.5043 169.4884 124.2058 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 -0.03 0.01 0.02 0.25 -0.09 -0.12 0.52 -0.18 -0.25 8 1 -0.13 0.07 0.42 0.01 0.00 -0.03 -0.02 0.01 0.05 9 1 -0.02 -0.04 0.04 0.00 -0.01 0.01 -0.02 -0.03 0.03 10 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.01 11 1 0.02 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.01 -0.01 12 1 0.13 0.85 0.17 -0.01 -0.06 -0.01 0.01 0.07 0.01 13 1 -0.02 -0.05 0.05 -0.21 -0.46 0.42 0.10 0.22 -0.20 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 18 1 -0.05 0.06 0.00 -0.37 0.48 -0.04 0.19 -0.24 0.02 19 1 0.01 0.02 -0.02 -0.12 -0.22 0.21 -0.24 -0.44 0.42 ------------------- - 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 1 and mass 1.00783 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 8 and mass 15.99491 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 6 and mass 12.00000 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 -- 1329.718911611.081141862.25172 X 0.99514 -0.07503 -0.06379 Y 0.07171 0.99603 -0.05277 Z 0.06749 0.04794 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35724 1.12021 0.96912 Zero-point vibrational energy 353111.6 (Joules/Mol) 84.39570 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.16 159.98 255.51 325.85 422.04 (Kelvin) 435.60 497.04 523.33 564.65 640.90 677.15 737.00 808.62 884.22 889.54 907.09 1004.22 1080.94 1181.70 1205.09 1243.74 1341.01 1365.13 1391.10 1481.38 1490.24 1499.19 1526.34 1545.13 1570.90 1609.19 1648.76 1720.06 1724.53 1763.04 1810.10 1886.82 1888.70 1914.25 1943.53 2499.01 2576.67 2594.73 3892.58 3913.79 3918.81 3926.97 3967.93 3989.71 4001.30 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099665 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112671 Sum of electronic and thermal Free Energies= 0.067306 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.975 95.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.446 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143715D-45 -45.842499 -105.556254 Total V=0 0.104691D+17 16.019908 36.887201 Vib (Bot) 0.234792D-59 -59.629317 -137.301577 Vib (Bot) 1 0.370825D+01 0.569169 1.310561 Vib (Bot) 2 0.184155D+01 0.265184 0.610609 Vib (Bot) 3 0.113194D+01 0.053825 0.123937 Vib (Bot) 4 0.870981D+00 -0.059991 -0.138135 Vib (Bot) 5 0.650747D+00 -0.186588 -0.429634 Vib (Bot) 6 0.627168D+00 -0.202616 -0.466541 Vib (Bot) 7 0.535635D+00 -0.271131 -0.624302 Vib (Bot) 8 0.502659D+00 -0.298727 -0.687844 Vib (Bot) 9 0.456652D+00 -0.340415 -0.783834 Vib (Bot) 10 0.386398D+00 -0.412965 -0.950888 Vib (Bot) 11 0.358197D+00 -0.445878 -1.026672 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147753 Vib (Bot) 13 0.275997D+00 -0.559096 -1.287366 Vib (Bot) 14 0.239323D+00 -0.621016 -1.429942 Vib (Bot) 15 0.236970D+00 -0.625307 -1.439824 Vib (V=0) 0.171037D+03 2.233089 5.141878 Vib (V=0) 1 0.424181D+01 0.627551 1.444990 Vib (V=0) 2 0.240822D+01 0.381697 0.878889 Vib (V=0) 3 0.173746D+01 0.239914 0.552422 Vib (V=0) 4 0.150429D+01 0.177333 0.408324 Vib (V=0) 5 0.132065D+01 0.120789 0.278126 Vib (V=0) 6 0.130208D+01 0.114639 0.263966 Vib (V=0) 7 0.123274D+01 0.090871 0.209238 Vib (V=0) 8 0.120899D+01 0.082422 0.189785 Vib (V=0) 9 0.117715D+01 0.070832 0.163096 Vib (V=0) 10 0.113190D+01 0.053810 0.123902 Vib (V=0) 11 0.111507D+01 0.047300 0.108913 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107112D+01 0.029837 0.068702 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022557 0.051940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714997D+06 5.854304 13.480034 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005548 -0.000007806 0.000004347 2 6 -0.000000858 -0.000003878 -0.000000843 3 6 0.000006829 -0.000003922 -0.000002520 4 6 -0.000010089 0.000002352 0.000003790 5 6 0.000027642 0.000002190 -0.000021083 6 6 0.000002252 0.000008930 0.000008199 7 1 0.000000169 -0.000000177 0.000001984 8 1 -0.000002712 0.000003545 -0.000003322 9 1 0.000004252 -0.000002080 -0.000003785 10 6 -0.000001519 -0.000006937 0.000002592 11 1 0.000001279 -0.000000094 0.000004673 12 1 -0.000004366 -0.000000487 -0.000003824 13 1 0.000001877 0.000001568 -0.000001909 14 8 -0.000022555 -0.000001186 0.000011309 15 16 -0.000019732 0.000042662 -0.000036105 16 8 0.000017070 -0.000037459 0.000035951 17 6 0.000004219 0.000001370 0.000005311 18 1 0.000001070 0.000000925 -0.000002397 19 1 0.000000718 0.000000482 -0.000002367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042662 RMS 0.000012620 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054512 RMS 0.000006421 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03558 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05751 0.08013 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09669 0.09932 0.10451 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15112 Eigenvalues --- 0.15567 0.16563 0.20017 0.25077 0.25908 Eigenvalues --- 0.26106 0.26826 0.26915 0.27071 0.27924 Eigenvalues --- 0.28085 0.28588 0.30254 0.32568 0.34545 Eigenvalues --- 0.36375 0.43387 0.48682 0.64543 0.77296 Eigenvalues --- 0.78143 Angle between quadratic step and forces= 76.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032390 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82107 0.00000 0.00000 0.00002 0.00002 2.82109 R2 2.53727 -0.00001 0.00000 -0.00002 -0.00002 2.53725 R3 2.04668 0.00000 0.00000 -0.00002 -0.00002 2.04666 R4 2.85331 -0.00001 0.00000 -0.00001 -0.00001 2.85330 R5 2.08719 0.00000 0.00000 0.00000 0.00000 2.08719 R6 3.55121 0.00000 0.00000 -0.00005 -0.00005 3.55116 R7 2.80502 -0.00001 0.00000 -0.00001 -0.00001 2.80502 R8 2.52336 -0.00001 0.00000 -0.00001 -0.00001 2.52336 R9 2.88501 0.00000 0.00000 0.00003 0.00003 2.88504 R10 2.51963 -0.00001 0.00000 -0.00001 -0.00001 2.51962 R11 2.86186 0.00000 0.00000 0.00003 0.00003 2.86189 R12 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 R13 2.72903 -0.00002 0.00000 -0.00011 -0.00011 2.72892 R14 2.03989 0.00000 0.00000 -0.00001 -0.00001 2.03988 R15 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R16 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 3.21653 0.00000 0.00000 0.00004 0.00004 3.21656 R19 2.75137 -0.00005 0.00000 -0.00012 -0.00012 2.75125 R20 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 A1 2.02641 0.00000 0.00000 -0.00003 -0.00003 2.02638 A2 2.07128 0.00000 0.00000 -0.00003 -0.00003 2.07125 A3 2.18547 0.00000 0.00000 0.00006 0.00006 2.18553 A4 1.92271 0.00000 0.00000 -0.00013 -0.00013 1.92258 A5 1.98934 0.00000 0.00000 0.00001 0.00001 1.98935 A6 1.82942 0.00001 0.00000 0.00009 0.00009 1.82951 A7 1.97241 0.00000 0.00000 0.00004 0.00004 1.97246 A8 1.81532 0.00000 0.00000 0.00009 0.00009 1.81540 A9 1.92107 0.00000 0.00000 -0.00009 -0.00009 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13981 0.00000 0.00000 0.00001 0.00001 2.13983 A12 2.18228 0.00000 0.00000 -0.00002 -0.00002 2.18226 A13 1.96108 0.00000 0.00000 -0.00002 -0.00002 1.96106 A14 2.19187 0.00000 0.00000 0.00000 0.00000 2.19187 A15 2.13023 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89811 0.00000 0.00000 -0.00002 -0.00002 1.89809 A17 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A18 1.89138 0.00000 0.00000 -0.00006 -0.00006 1.89132 A19 2.00224 0.00000 0.00000 -0.00008 -0.00008 2.00216 A20 1.86379 0.00001 0.00000 0.00010 0.00010 1.86389 A21 1.80326 0.00000 0.00000 0.00006 0.00006 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19875 0.00000 0.00000 0.00005 0.00005 2.19880 A24 2.07744 -0.00001 0.00000 -0.00007 -0.00007 2.07737 A25 2.15407 0.00000 0.00000 0.00001 0.00001 2.15408 A26 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.03446 0.00000 0.00000 -0.00001 -0.00001 2.03446 A29 1.69172 0.00000 0.00000 0.00000 0.00000 1.69172 A30 1.86854 0.00001 0.00000 0.00008 0.00008 1.86861 A31 1.94243 0.00000 0.00000 -0.00001 -0.00001 1.94242 A32 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A33 2.15354 0.00000 0.00000 0.00000 0.00000 2.15355 A34 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 D1 0.88526 0.00000 0.00000 0.00013 0.00013 0.88539 D2 3.12366 0.00000 0.00000 0.00009 0.00009 3.12375 D3 -1.05799 0.00000 0.00000 0.00004 0.00004 -1.05795 D4 -2.25007 0.00000 0.00000 0.00020 0.00020 -2.24987 D5 -0.01168 0.00000 0.00000 0.00016 0.00016 -0.01152 D6 2.08985 0.00000 0.00000 0.00012 0.00012 2.08997 D7 0.03628 0.00000 0.00000 0.00002 0.00002 0.03630 D8 -3.13288 0.00000 0.00000 0.00010 0.00010 -3.13279 D9 -3.11203 0.00000 0.00000 -0.00006 -0.00006 -3.11209 D10 0.00199 0.00000 0.00000 0.00002 0.00002 0.00201 D11 -0.87249 0.00000 0.00000 -0.00033 -0.00033 -0.87282 D12 2.28028 0.00000 0.00000 -0.00048 -0.00048 2.27981 D13 -3.12013 0.00000 0.00000 -0.00027 -0.00027 -3.12040 D14 0.03264 0.00000 0.00000 -0.00041 -0.00041 0.03223 D15 1.07992 0.00000 0.00000 -0.00024 -0.00024 1.07968 D16 -2.05049 0.00000 0.00000 -0.00039 -0.00039 -2.05088 D17 0.93808 0.00000 0.00000 -0.00002 -0.00002 0.93807 D18 2.94225 0.00000 0.00000 0.00000 0.00000 2.94225 D19 -1.08107 0.00000 0.00000 0.00005 0.00005 -1.08102 D20 0.92310 0.00000 0.00000 0.00007 0.00007 0.92316 D21 3.08436 0.00000 0.00000 -0.00001 -0.00001 3.08435 D22 -1.19466 0.00000 0.00000 0.00001 0.00001 -1.19465 D23 -0.00259 0.00000 0.00000 0.00032 0.00032 -0.00227 D24 -3.14122 0.00000 0.00000 0.00052 0.00052 -3.14070 D25 3.12750 0.00000 0.00000 0.00047 0.00047 3.12797 D26 -0.01113 0.00000 0.00000 0.00067 0.00067 -0.01046 D27 3.11976 0.00000 0.00000 0.00020 0.00020 3.11996 D28 -0.00286 0.00000 0.00000 0.00022 0.00022 -0.00265 D29 -0.00921 0.00000 0.00000 0.00004 0.00004 -0.00917 D30 -3.13182 0.00000 0.00000 0.00005 0.00005 -3.13177 D31 0.88007 0.00000 0.00000 -0.00017 -0.00017 0.87990 D32 -3.14020 0.00000 0.00000 -0.00028 -0.00028 -3.14049 D33 -1.13979 0.00000 0.00000 -0.00025 -0.00025 -1.14004 D34 -2.26436 0.00000 0.00000 -0.00036 -0.00036 -2.26472 D35 -0.00145 0.00000 0.00000 -0.00048 -0.00048 -0.00193 D36 1.99896 0.00000 0.00000 -0.00044 -0.00044 1.99852 D37 3.13020 0.00000 0.00000 -0.00013 -0.00013 3.13007 D38 0.00183 0.00000 0.00000 -0.00004 -0.00004 0.00180 D39 -0.00817 0.00000 0.00000 0.00009 0.00009 -0.00808 D40 -3.13653 0.00000 0.00000 0.00018 0.00018 -3.13635 D41 -0.92818 0.00000 0.00000 -0.00004 -0.00004 -0.92822 D42 2.23893 0.00000 0.00000 -0.00011 -0.00011 2.23882 D43 3.09586 0.00000 0.00000 0.00003 0.00003 3.09590 D44 -0.02021 0.00000 0.00000 -0.00004 -0.00004 -0.02025 D45 1.10941 0.00000 0.00000 -0.00006 -0.00006 1.10935 D46 -2.00666 0.00000 0.00000 -0.00014 -0.00014 -2.00680 D47 0.99920 0.00000 0.00000 0.00006 0.00006 0.99926 D48 -1.04286 0.00000 0.00000 0.00006 0.00006 -1.04280 D49 3.12234 0.00000 0.00000 0.00007 0.00007 3.12242 D50 0.06220 0.00000 0.00000 -0.00002 -0.00002 0.06218 D51 -1.88173 0.00000 0.00000 -0.00010 -0.00010 -1.88183 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001519 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.356467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,15) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,17) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,14) 1.4441 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0807 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0799 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0811 -DE/DX = 0.0 ! ! R18 R(14,15) 1.7021 -DE/DX = 0.0 ! ! R19 R(15,16) 1.456 -DE/DX = -0.0001 ! ! R20 R(17,18) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1049 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6756 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2184 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1629 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9807 -DE/DX = 0.0 ! ! A6 A(1,2,15) 104.8181 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0109 -DE/DX = 0.0 ! ! A8 A(3,2,15) 104.0099 -DE/DX = 0.0 ! ! A9 A(9,2,15) 110.0689 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3589 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6022 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0355 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3617 -DE/DX = 0.0 ! ! A14 A(3,4,17) 125.5847 -DE/DX = 0.0 ! ! A15 A(5,4,17) 122.0534 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7536 -DE/DX = 0.0 ! ! A17 A(4,5,11) 114.3284 -DE/DX = 0.0 ! ! A18 A(4,5,14) 108.3683 -DE/DX = 0.0 ! ! A19 A(6,5,11) 114.7197 -DE/DX = 0.0 ! ! A20 A(6,5,14) 106.7871 -DE/DX = 0.0 ! ! A21 A(11,5,14) 103.3193 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9745 -DE/DX = 0.0 ! ! A23 A(1,6,12) 125.9788 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.0284 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4192 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.6089 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9641 -DE/DX = 0.0 ! ! A28 A(5,14,15) 116.5662 -DE/DX = 0.0 ! ! A29 A(2,15,14) 96.9286 -DE/DX = 0.0 ! ! A30 A(2,15,16) 107.0593 -DE/DX = 0.0 ! ! A31 A(14,15,16) 111.293 -DE/DX = 0.0 ! ! A32 A(4,17,13) 123.5605 -DE/DX = 0.0 ! ! A33 A(4,17,18) 123.3889 -DE/DX = 0.0 ! ! A34 A(13,17,18) 113.0468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7218 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.9725 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -60.6186 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.9198 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.669 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 119.7398 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0789 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.501 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.306 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) 0.114 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -49.99 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 130.6506 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -178.7705 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 1.8701 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 61.8749 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -117.4844 -DE/DX = 0.0 ! ! D17 D(1,2,15,14) 53.7483 -DE/DX = 0.0 ! ! D18 D(1,2,15,16) 168.5787 -DE/DX = 0.0 ! ! D19 D(3,2,15,14) -61.9409 -DE/DX = 0.0 ! ! D20 D(3,2,15,16) 52.8896 -DE/DX = 0.0 ! ! D21 D(9,2,15,14) 176.7208 -DE/DX = 0.0 ! ! D22 D(9,2,15,16) -68.4488 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1483 -DE/DX = 0.0 ! ! D24 D(2,3,4,17) -179.9788 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.1925 -DE/DX = 0.0 ! ! D26 D(10,3,4,17) -0.6379 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 178.7489 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -0.1639 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.5276 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) -179.4403 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4242 -DE/DX = 0.0 ! ! D32 D(3,4,5,11) -179.9204 -DE/DX = 0.0 ! ! D33 D(3,4,5,14) -65.3052 -DE/DX = 0.0 ! ! D34 D(17,4,5,6) -129.7385 -DE/DX = 0.0 ! ! D35 D(17,4,5,11) -0.0831 -DE/DX = 0.0 ! ! D36 D(17,4,5,14) 114.5322 -DE/DX = 0.0 ! ! D37 D(3,4,17,13) 179.3471 -DE/DX = 0.0 ! ! D38 D(3,4,17,18) 0.1051 -DE/DX = 0.0 ! ! D39 D(5,4,17,13) -0.468 -DE/DX = 0.0 ! ! D40 D(5,4,17,18) -179.7099 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.181 -DE/DX = 0.0 ! ! D42 D(4,5,6,12) 128.2813 -DE/DX = 0.0 ! ! D43 D(11,5,6,1) 177.3799 -DE/DX = 0.0 ! ! D44 D(11,5,6,12) -1.1579 -DE/DX = 0.0 ! ! D45 D(14,5,6,1) 63.5647 -DE/DX = 0.0 ! ! D46 D(14,5,6,12) -114.973 -DE/DX = 0.0 ! ! D47 D(4,5,14,15) 57.2497 -DE/DX = 0.0 ! ! D48 D(6,5,14,15) -59.7513 -DE/DX = 0.0 ! ! D49 D(11,5,14,15) 178.8971 -DE/DX = 0.0 ! ! D50 D(5,14,15,2) 3.5636 -DE/DX = 0.0 ! ! 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 18:51:14 2017.