Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9284. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\i rc prod.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 0.47917 -0.34007 1.71488 C 0.30431 0.86118 0.8445 C -1.1021 0.9429 0.31011 C -1.58975 -0.35762 -0.21625 C -0.49802 -1.4296 -0.19678 C 0.07242 -1.51047 1.19647 H -1.43354 3.01281 0.70521 H 0.94636 -0.21443 2.68472 H 0.65464 1.79743 1.3147 C -1.80556 2.07857 0.31173 C -2.8224 -0.60212 -0.66101 H -0.80188 -2.40138 -0.63398 H 0.14972 -2.47431 1.67744 H -3.60972 0.13929 -0.68018 O 2.68451 0.24269 -0.24393 O 0.53336 -0.9664 -1.09932 S 1.3198 0.48188 -0.69252 H -2.81173 2.15652 -0.07504 H -3.13848 -1.5639 -1.04133 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(2,17) 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(4,11) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,12) 1.1081 estimate D2E/DX2 ! ! R13 R(5,16) 1.4467 estimate D2E/DX2 ! ! R14 R(6,13) 1.08 estimate D2E/DX2 ! ! R15 R(7,10) 1.0798 estimate D2E/DX2 ! ! R16 R(10,18) 1.0808 estimate D2E/DX2 ! ! R17 R(11,14) 1.0816 estimate D2E/DX2 ! ! R18 R(11,19) 1.0815 estimate D2E/DX2 ! ! R19 R(15,17) 1.4563 estimate D2E/DX2 ! ! R20 R(16,17) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1315 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.5975 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2355 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0726 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.3555 estimate D2E/DX2 ! ! A6 A(1,2,17) 104.5244 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.6407 estimate D2E/DX2 ! ! A8 A(3,2,17) 103.0071 estimate D2E/DX2 ! ! A9 A(9,2,17) 110.3363 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.6218 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) 112.0029 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.62 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.377 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6196 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.4392 estimate D2E/DX2 ! ! A18 A(4,5,16) 106.0459 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.9184 estimate D2E/DX2 ! ! A20 A(6,5,16) 108.9018 estimate D2E/DX2 ! ! A21 A(12,5,16) 103.306 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1198 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.7419 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.1115 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6784 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.4443 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.8759 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.5918 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.4154 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.9928 estimate D2E/DX2 ! ! A31 A(5,16,17) 116.9985 estimate D2E/DX2 ! ! A32 A(2,17,15) 106.6996 estimate D2E/DX2 ! ! A33 A(2,17,16) 96.763 estimate D2E/DX2 ! ! A34 A(15,17,16) 111.5823 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.6958 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9227 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -59.7297 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -131.3567 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -1.9753 estimate D2E/DX2 ! ! D6 D(8,1,2,17) 118.2177 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.1926 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 178.2834 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -177.6009 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -46.0751 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 134.4813 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -175.305 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 5.2513 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 65.3234 estimate D2E/DX2 ! ! D16 D(17,2,3,10) -114.1203 estimate D2E/DX2 ! ! D17 D(1,2,17,15) -57.8548 estimate D2E/DX2 ! ! D18 D(1,2,17,16) 57.1252 estimate D2E/DX2 ! ! D19 D(3,2,17,15) -174.0254 estimate D2E/DX2 ! ! D20 D(3,2,17,16) -59.0454 estimate D2E/DX2 ! ! D21 D(9,2,17,15) 64.3378 estimate D2E/DX2 ! ! D22 D(9,2,17,16) 179.3177 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -4.9927 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 174.9832 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 174.4353 estimate D2E/DX2 ! ! D26 D(10,3,4,11) -5.5888 estimate D2E/DX2 ! ! D27 D(2,3,10,7) -1.0027 estimate D2E/DX2 ! ! D28 D(2,3,10,18) 179.467 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 179.6233 estimate D2E/DX2 ! ! D30 D(4,3,10,18) 0.093 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 53.3601 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -176.7387 estimate D2E/DX2 ! ! D33 D(3,4,5,16) -63.5504 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -126.6167 estimate D2E/DX2 ! ! D35 D(11,4,5,12) 3.2845 estimate D2E/DX2 ! ! D36 D(11,4,5,16) 116.4728 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -0.2126 estimate D2E/DX2 ! ! D38 D(3,4,11,19) 179.7335 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 179.761 estimate D2E/DX2 ! ! D40 D(5,4,11,19) -0.2929 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -52.2728 estimate D2E/DX2 ! ! D42 D(4,5,6,13) 129.5008 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 178.0906 estimate D2E/DX2 ! ! D44 D(12,5,6,13) -0.1357 estimate D2E/DX2 ! ! D45 D(16,5,6,1) 62.7933 estimate D2E/DX2 ! ! D46 D(16,5,6,13) -115.4331 estimate D2E/DX2 ! ! D47 D(4,5,16,17) 62.9365 estimate D2E/DX2 ! ! D48 D(6,5,16,17) -53.7844 estimate D2E/DX2 ! ! D49 D(12,5,16,17) -176.3733 estimate D2E/DX2 ! ! D50 D(5,16,17,2) -2.9608 estimate D2E/DX2 ! ! D51 D(5,16,17,15) 108.0224 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 0.479173 -0.340072 1.714875 2 6 0 0.304312 0.861183 0.844499 3 6 0 -1.102103 0.942900 0.310112 4 6 0 -1.589746 -0.357618 -0.216254 5 6 0 -0.498022 -1.429599 -0.196782 6 6 0 0.072422 -1.510467 1.196474 7 1 0 -1.433544 3.012810 0.705209 8 1 0 0.946358 -0.214425 2.684720 9 1 0 0.654635 1.797425 1.314701 10 6 0 -1.805562 2.078565 0.311733 11 6 0 -2.822397 -0.602118 -0.661011 12 1 0 -0.801881 -2.401383 -0.633984 13 1 0 0.149721 -2.474311 1.677443 14 1 0 -3.609718 0.139289 -0.680182 15 8 0 2.684512 0.242690 -0.243928 16 8 0 0.533363 -0.966395 -1.099315 17 16 0 1.319798 0.481881 -0.692516 18 1 0 -2.811727 2.156518 -0.075035 19 1 0 -3.138477 -1.563896 -1.041329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 2.473825 1.506735 0.000000 4 C 2.830193 2.489604 1.485330 0.000000 5 C 2.407574 2.641153 2.500121 1.530158 0.000000 6 C 1.343135 2.408814 2.860796 2.467319 1.507683 7 H 3.989954 2.769304 2.133186 3.497610 4.628584 8 H 1.083812 2.226111 3.342807 3.855902 3.444697 9 H 2.181701 1.104701 2.196711 3.467748 3.745248 10 C 3.610904 2.493477 1.335886 2.502066 3.778288 11 C 4.076011 3.766181 2.507902 1.333048 2.510568 12 H 3.377461 3.748855 3.487933 2.229844 1.108079 13 H 2.159842 3.441397 3.887671 3.330499 2.241364 14 H 4.762889 4.262090 2.813291 2.131298 3.518201 15 O 3.006666 2.689342 3.890464 4.316297 3.595455 16 O 2.883554 2.677857 2.882124 2.378655 1.446679 17 S 2.679140 1.880823 2.661467 3.065458 2.684023 18 H 4.501862 3.497590 2.131671 2.798939 4.269460 19 H 4.709756 4.614125 3.501034 2.129418 2.775482 6 7 8 9 10 6 C 0.000000 7 H 4.792631 0.000000 8 H 2.158325 4.471850 0.000000 9 H 3.360818 2.491813 2.451447 0.000000 10 C 4.146172 1.079831 4.296735 2.671620 0.000000 11 C 3.557432 4.106480 5.054477 4.663796 3.027581 12 H 2.215562 5.613014 4.341995 4.852711 4.687397 13 H 1.079954 5.793139 2.599293 4.316740 5.139745 14 H 4.449909 3.861627 5.674990 4.991361 2.828368 15 O 3.459961 5.053000 3.436148 2.994483 4.882618 16 O 2.403982 4.791566 3.880070 3.671632 4.090649 17 S 3.015573 3.992509 3.468432 2.490385 3.650451 18 H 4.835476 1.800390 5.230757 3.751797 1.080756 19 H 3.914140 5.186852 5.691256 5.589012 4.107914 11 12 13 14 15 11 C 0.000000 12 H 2.705655 0.000000 13 H 4.219829 2.500712 0.000000 14 H 1.081631 3.786964 5.150018 0.000000 15 O 5.586923 4.392972 4.183172 6.310178 0.000000 16 O 3.403812 2.014597 3.182982 4.308518 2.611707 17 S 4.281802 3.580246 3.965458 4.941422 1.456327 18 H 2.820205 5.012621 5.769396 2.252156 5.822363 19 H 1.081464 2.515352 4.362662 1.803700 6.148724 16 17 18 19 16 O 0.000000 17 S 1.697489 0.000000 18 H 4.689495 4.500577 0.000000 19 H 3.720589 4.917631 3.857716 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 0.543937 -0.103704 1.721324 2 6 0 0.335018 0.968409 0.702466 3 6 0 -1.072776 0.939285 0.166260 4 6 0 -1.522175 -0.432214 -0.184787 5 6 0 -0.399890 -1.460637 -0.029201 6 6 0 0.171623 -1.342876 1.360984 7 1 0 -1.464294 3.032613 0.289453 8 1 0 1.006569 0.160601 2.665126 9 1 0 0.657742 1.967618 1.045680 10 6 0 -1.808819 2.044752 0.022116 11 6 0 -2.746901 -0.767960 -0.590173 12 1 0 -0.675165 -2.489433 -0.335210 13 1 0 0.276436 -2.233232 1.963133 14 1 0 -3.555341 -0.058351 -0.703337 15 8 0 2.732932 0.282220 -0.303375 16 8 0 0.618322 -1.089428 -0.987495 17 16 0 1.362198 0.421540 -0.775145 18 1 0 -2.816532 2.042653 -0.368453 19 1 0 -3.034724 -1.779783 -0.841048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586276 0.9800185 0.8654203 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1735398301 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) = -0.340756250515E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062045 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909953 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 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 0.838126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845670 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818446 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384127 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319984 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850792 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830762 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840688 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.659110 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572910 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812811 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834982 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.840985 Mulliken charges: 1 1 C -0.062045 2 C -0.422856 3 C 0.090047 4 C -0.048510 5 C 0.161926 6 C -0.269170 7 H 0.161874 8 H 0.154330 9 H 0.181554 10 C -0.384127 11 C -0.319984 12 H 0.149208 13 H 0.169238 14 H 0.159312 15 O -0.659110 16 O -0.572910 17 S 1.187189 18 H 0.165018 19 H 0.159015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092284 2 C -0.241302 3 C 0.090047 4 C -0.048510 5 C 0.311134 6 C -0.099931 10 C -0.057234 11 C -0.001657 15 O -0.659110 16 O -0.572910 17 S 1.187189 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6798 Y= 1.0856 Z= 0.5270 Tot= 3.8727 N-N= 3.511735398301D+02 E-N=-6.303173282201D+02 KE=-3.450137076817D+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 -0.000003890 0.000005223 -0.000028471 2 6 -0.000000142 0.000018363 -0.000030488 3 6 -0.000028320 0.000006569 -0.000028696 4 6 -0.000120133 -0.000035064 -0.000029720 5 6 0.000001284 0.000035696 -0.000050649 6 6 0.000027012 0.000023207 -0.000040803 7 1 -0.000003546 -0.000001539 -0.000006428 8 1 -0.000000689 0.000000648 -0.000002800 9 1 -0.000002541 -0.000000253 -0.000003794 10 6 -0.000016461 -0.000010324 -0.000040313 11 6 0.000064929 -0.000021128 0.000144076 12 1 0.000003346 0.000005903 -0.000004610 13 1 0.000004033 0.000005181 -0.000006543 14 1 0.000021501 -0.000018038 0.000017774 15 8 -0.000184609 -0.000086376 0.000052576 16 8 -0.000015988 0.000100130 -0.000047946 17 16 0.000239898 -0.000029254 0.000089200 18 1 0.000006944 -0.000003370 0.000000234 19 1 0.000007372 0.000004426 0.000017403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239898 RMS 0.000056126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150510 RMS 0.000049988 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93169 RFO step: Lambda=-1.07966192D-05 EMin= 8.47244340D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00592625 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00002004 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82269 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R5 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R6 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R9 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R10 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R11 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R12 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R13 2.73383 0.00002 0.00000 0.00012 0.00013 2.73395 R14 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R15 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R16 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R17 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R18 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 A1 2.02688 0.00001 0.00000 -0.00010 -0.00010 2.02677 A2 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A3 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A4 1.93858 -0.00002 0.00000 0.00028 0.00028 1.93887 A5 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A6 1.82430 -0.00010 0.00000 -0.00165 -0.00165 1.82264 A7 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A8 1.79781 0.00010 0.00000 0.00124 0.00124 1.79905 A9 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 A10 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A11 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A12 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A13 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A14 2.19248 0.00002 0.00000 0.00029 0.00029 2.19277 A15 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A16 1.89577 -0.00005 0.00000 -0.00107 -0.00107 1.89470 A17 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A18 1.85085 0.00012 0.00000 0.00086 0.00086 1.85171 A19 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A20 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90086 A21 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A22 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A23 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A24 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A25 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A26 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A29 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 2.04201 -0.00004 0.00000 0.00016 0.00014 2.04215 A32 1.86226 -0.00009 0.00000 -0.00075 -0.00074 1.86151 A33 1.68883 0.00004 0.00000 -0.00031 -0.00033 1.68851 A34 1.94748 -0.00002 0.00000 -0.00112 -0.00112 1.94636 D1 0.88481 0.00003 0.00000 0.00165 0.00165 0.88646 D2 -3.14024 0.00003 0.00000 0.00208 0.00208 -3.13816 D3 -1.04248 -0.00003 0.00000 0.00094 0.00095 -1.04153 D4 -2.29261 0.00002 0.00000 -0.00073 -0.00073 -2.29334 D5 -0.03448 0.00002 0.00000 -0.00029 -0.00029 -0.03477 D6 2.06329 -0.00004 0.00000 -0.00143 -0.00143 2.06186 D7 0.00336 -0.00002 0.00000 -0.00412 -0.00412 -0.00076 D8 3.11163 0.00000 0.00000 -0.00165 -0.00165 3.10998 D9 -3.09972 -0.00001 0.00000 -0.00156 -0.00156 -3.10128 D10 0.00855 0.00001 0.00000 0.00091 0.00091 0.00946 D11 -0.80416 0.00003 0.00000 0.00500 0.00500 -0.79916 D12 2.34714 0.00002 0.00000 0.00256 0.00256 2.34970 D13 -3.05965 0.00004 0.00000 0.00453 0.00452 -3.05513 D14 0.09165 0.00002 0.00000 0.00208 0.00208 0.09373 D15 1.14011 -0.00004 0.00000 0.00385 0.00385 1.14396 D16 -1.99178 -0.00005 0.00000 0.00141 0.00140 -1.99037 D17 -1.00976 0.00010 0.00000 0.00675 0.00675 -1.00301 D18 0.99702 0.00007 0.00000 0.00522 0.00522 1.00224 D19 -3.03732 0.00013 0.00000 0.00657 0.00658 -3.03074 D20 -1.03054 0.00009 0.00000 0.00504 0.00504 -1.02549 D21 1.12291 0.00005 0.00000 0.00585 0.00585 1.12876 D22 3.12969 0.00002 0.00000 0.00432 0.00432 3.13400 D23 -0.08714 -0.00007 0.00000 -0.00785 -0.00785 -0.09499 D24 3.05403 -0.00008 0.00000 -0.01011 -0.01011 3.04392 D25 3.04447 -0.00005 0.00000 -0.00533 -0.00533 3.03914 D26 -0.09754 -0.00006 0.00000 -0.00759 -0.00759 -0.10514 D27 -0.01750 0.00001 0.00000 0.00150 0.00150 -0.01600 D28 3.13229 0.00001 0.00000 0.00133 0.00133 3.13362 D29 3.13502 -0.00001 0.00000 -0.00126 -0.00126 3.13376 D30 0.00162 -0.00001 0.00000 -0.00142 -0.00142 0.00020 D31 0.93131 0.00006 0.00000 0.00549 0.00549 0.93680 D32 -3.08467 0.00002 0.00000 0.00472 0.00472 -3.07996 D33 -1.10916 0.00010 0.00000 0.00537 0.00538 -1.10379 D34 -2.20988 0.00007 0.00000 0.00767 0.00766 -2.20221 D35 0.05732 0.00003 0.00000 0.00689 0.00689 0.06422 D36 2.03283 0.00010 0.00000 0.00755 0.00756 2.04039 D37 -0.00371 -0.00001 0.00000 0.00081 0.00080 -0.00290 D38 3.13694 0.00001 0.00000 0.00161 0.00161 3.13855 D39 3.13742 -0.00002 0.00000 -0.00168 -0.00168 3.13574 D40 -0.00511 0.00001 0.00000 -0.00088 -0.00088 -0.00599 D41 -0.91233 -0.00002 0.00000 0.00118 0.00119 -0.91115 D42 2.26022 -0.00004 0.00000 -0.00112 -0.00111 2.25910 D43 3.10827 0.00003 0.00000 0.00212 0.00212 3.11039 D44 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D45 1.09595 0.00006 0.00000 0.00172 0.00172 1.09767 D46 -2.01469 0.00004 0.00000 -0.00058 -0.00058 -2.01527 D47 1.09845 0.00000 0.00000 0.00527 0.00527 1.10372 D48 -0.93872 0.00003 0.00000 0.00598 0.00598 -0.93273 D49 -3.07830 0.00005 0.00000 0.00561 0.00560 -3.07269 D50 -0.05168 -0.00006 0.00000 -0.00780 -0.00780 -0.05947 D51 1.88535 -0.00015 0.00000 -0.00909 -0.00909 1.87626 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023021 0.001800 NO RMS Displacement 0.005924 0.001200 NO Predicted change in Energy=-5.404336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476871 -0.340715 1.714006 2 6 0 0.303600 0.861863 0.845176 3 6 0 -1.101585 0.944138 0.307127 4 6 0 -1.589906 -0.357097 -0.216527 5 6 0 -0.496567 -1.427156 -0.201349 6 6 0 0.073763 -1.510714 1.191780 7 1 0 -1.432678 3.014809 0.698597 8 1 0 0.942184 -0.216544 2.684935 9 1 0 0.652646 1.797509 1.317499 10 6 0 -1.804546 2.080106 0.306089 11 6 0 -2.824685 -0.604319 -0.653429 12 1 0 -0.799405 -2.398121 -0.641054 13 1 0 0.151864 -2.475569 1.670564 14 1 0 -3.613585 0.135452 -0.668000 15 8 0 2.685537 0.235348 -0.232363 16 8 0 0.534200 -0.960207 -1.102764 17 16 0 1.324822 0.483424 -0.687956 18 1 0 -2.810110 2.157887 -0.082246 19 1 0 -3.141306 -1.567116 -1.030655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493681 0.000000 3 C 2.474203 1.506921 0.000000 4 C 2.828214 2.489667 1.485222 0.000000 5 C 2.407596 2.641040 2.499526 1.529918 0.000000 6 C 1.343173 2.408751 2.861879 2.466163 1.507670 7 H 3.992114 2.769715 2.133202 3.497417 4.627879 8 H 1.083808 2.226088 3.343374 3.853534 3.444739 9 H 2.181769 1.104697 2.196911 3.467651 3.745138 10 C 3.612127 2.493794 1.335881 2.501830 3.777458 11 C 4.071180 3.765857 2.507880 1.332922 2.510293 12 H 3.377589 3.748733 3.487271 2.229551 1.108073 13 H 2.159889 3.441329 3.889022 3.329084 2.241359 14 H 4.757364 4.261656 2.813360 2.131128 3.517856 15 O 2.999734 2.688352 3.890466 4.316324 3.590357 16 O 2.884657 2.677235 2.879256 2.379282 1.446745 17 S 2.677246 1.880586 2.662686 3.069912 2.684131 18 H 4.502641 3.497853 2.131632 2.798584 4.268396 19 H 4.704086 4.613681 3.500931 2.129270 2.775244 6 7 8 9 10 6 C 0.000000 7 H 4.795097 0.000000 8 H 2.158366 4.475171 0.000000 9 H 3.360841 2.492676 2.451556 0.000000 10 C 4.148069 1.079824 4.298609 2.672191 0.000000 11 C 3.553498 4.106549 5.048203 4.663172 3.027787 12 H 2.215670 5.612086 4.342190 4.852597 4.686353 13 H 1.079944 5.796529 2.599375 4.316785 5.142325 14 H 4.445805 3.861948 5.667549 4.990528 2.828984 15 O 3.449388 5.054877 3.428428 2.995841 4.884046 16 O 2.404162 4.786885 3.881514 3.671063 4.086331 17 S 3.012498 3.991772 3.465943 2.490078 3.651090 18 H 4.837200 1.800375 5.232105 3.752311 1.080746 19 H 3.908844 5.186883 5.683709 5.588256 4.108045 11 12 13 14 15 11 C 0.000000 12 H 2.705484 0.000000 13 H 4.214542 2.500898 0.000000 14 H 1.081589 3.786731 5.144406 0.000000 15 O 5.589712 4.387141 4.170096 6.314958 0.000000 16 O 3.407443 2.014764 3.183371 4.312031 2.610594 17 S 4.289847 3.580201 3.961576 4.950692 1.456246 18 H 2.820682 5.011229 5.771876 2.253647 5.824159 19 H 1.081446 2.515325 4.355093 1.803692 6.151279 16 17 18 19 16 O 0.000000 17 S 1.697416 0.000000 18 H 4.684910 4.502041 0.000000 19 H 3.725974 4.926302 3.858085 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 0.542844 -0.106416 1.719045 2 6 0 0.334035 0.968107 0.702737 3 6 0 -1.073196 0.939306 0.164516 4 6 0 -1.523424 -0.432348 -0.184399 5 6 0 -0.399204 -1.459302 -0.035597 6 6 0 0.173948 -1.345339 1.354215 7 1 0 -1.464626 3.032747 0.286323 8 1 0 1.004752 0.155771 2.663787 9 1 0 0.655735 1.966722 1.048618 10 6 0 -1.809130 2.044732 0.019562 11 6 0 -2.750626 -0.769710 -0.580434 12 1 0 -0.673665 -2.487364 -0.344763 13 1 0 0.280492 -2.237463 1.953416 14 1 0 -3.560863 -0.061226 -0.687209 15 8 0 2.732823 0.276754 -0.294803 16 8 0 0.617042 -1.083226 -0.994180 17 16 0 1.365222 0.424248 -0.772889 18 1 0 -2.816713 2.042432 -0.371314 19 1 0 -3.039076 -1.781992 -0.828643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619948 0.9798721 0.8647288 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2049033551 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\irc prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000753 0.000006 0.000017 Ang= -0.09 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) = -0.340830669280E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9990 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 0.000142206 -0.000107668 -0.000027607 2 6 -0.000125840 0.000119991 -0.000092276 3 6 0.000015304 0.000026366 0.000233711 4 6 0.000008054 0.000040610 -0.000109747 5 6 0.000149474 -0.000106524 -0.000100570 6 6 -0.000156392 0.000045266 0.000129071 7 1 0.000000246 0.000000112 -0.000013133 8 1 -0.000021505 -0.000002498 0.000011544 9 1 -0.000044080 0.000005644 0.000004444 10 6 0.000040480 0.000013197 -0.000062278 11 6 -0.000077703 -0.000041804 0.000110059 12 1 0.000030579 -0.000001741 -0.000018002 13 1 0.000024521 0.000000554 -0.000006679 14 1 0.000002218 -0.000001931 -0.000001886 15 8 0.000023715 -0.000015815 0.000029843 16 8 -0.000080561 0.000112655 -0.000025486 17 16 0.000058431 -0.000092096 -0.000024344 18 1 0.000009177 0.000000287 -0.000021595 19 1 0.000001675 0.000005395 -0.000015070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233711 RMS 0.000071662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088001 RMS 0.000028911 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.44D-06 DEPred=-5.40D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8057D-02 Trust test= 1.38D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00406 0.01176 0.01320 0.01450 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10619 0.11728 0.12417 Eigenvalues --- 0.14079 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18168 0.20773 0.21706 Eigenvalues --- 0.24998 0.25032 0.28139 0.29057 0.30022 Eigenvalues --- 0.31330 0.32309 0.32805 0.33168 0.34250 Eigenvalues --- 0.35538 0.35802 0.35819 0.35903 0.36000 Eigenvalues --- 0.36015 0.37184 0.51683 0.58137 0.59141 Eigenvalues --- 0.93459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.53105807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60766 -0.60766 Iteration 1 RMS(Cart)= 0.00697175 RMS(Int)= 0.00001498 Iteration 2 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R2 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R5 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R6 3.55379 0.00005 -0.00027 0.00017 -0.00010 3.55369 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R9 2.89113 0.00008 -0.00028 0.00030 0.00003 2.89115 R10 2.51886 0.00004 -0.00014 0.00018 0.00003 2.51889 R11 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R12 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R13 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R14 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R15 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R16 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R17 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R18 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R19 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R20 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 A1 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02673 A2 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A3 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A4 1.93887 0.00000 0.00017 0.00039 0.00056 1.93942 A5 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A6 1.82264 -0.00005 -0.00100 -0.00084 -0.00185 1.82079 A7 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A8 1.79905 0.00004 0.00075 0.00040 0.00115 1.80020 A9 1.92562 0.00002 -0.00007 0.00025 0.00018 1.92580 A10 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A11 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A12 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A13 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95397 A14 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A15 2.13595 0.00000 0.00004 0.00017 0.00022 2.13617 A16 1.89470 -0.00006 -0.00065 -0.00126 -0.00192 1.89278 A17 1.99723 0.00002 -0.00006 0.00037 0.00031 1.99755 A18 1.85171 0.00001 0.00052 -0.00002 0.00050 1.85221 A19 2.00589 0.00001 0.00011 0.00021 0.00033 2.00621 A20 1.90086 0.00002 0.00010 0.00106 0.00115 1.90201 A21 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A22 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A23 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19461 A24 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A25 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A26 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A29 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 A32 1.86151 0.00000 -0.00045 0.00009 -0.00035 1.86116 A33 1.68851 0.00002 -0.00020 -0.00029 -0.00050 1.68800 A34 1.94636 0.00001 -0.00068 0.00018 -0.00049 1.94586 D1 0.88646 0.00001 0.00100 -0.00138 -0.00038 0.88608 D2 -3.13816 -0.00001 0.00127 -0.00146 -0.00020 -3.13836 D3 -1.04153 -0.00002 0.00057 -0.00157 -0.00099 -1.04253 D4 -2.29334 0.00003 -0.00044 0.00023 -0.00021 -2.29355 D5 -0.03477 0.00001 -0.00018 0.00015 -0.00003 -0.03480 D6 2.06186 0.00001 -0.00087 0.00004 -0.00083 2.06103 D7 -0.00076 0.00004 -0.00250 0.00163 -0.00088 -0.00164 D8 3.10998 0.00000 -0.00100 -0.00029 -0.00129 3.10869 D9 -3.10128 0.00002 -0.00095 -0.00011 -0.00106 -3.10234 D10 0.00946 -0.00002 0.00055 -0.00203 -0.00147 0.00799 D11 -0.79916 0.00000 0.00304 0.00202 0.00506 -0.79410 D12 2.34970 0.00004 0.00155 0.00580 0.00736 2.35705 D13 -3.05513 0.00000 0.00275 0.00173 0.00448 -3.05065 D14 0.09373 0.00004 0.00126 0.00551 0.00677 0.10050 D15 1.14396 -0.00003 0.00234 0.00141 0.00375 1.14770 D16 -1.99037 0.00001 0.00085 0.00519 0.00604 -1.98433 D17 -1.00301 0.00001 0.00410 0.00190 0.00600 -0.99701 D18 1.00224 0.00003 0.00317 0.00201 0.00517 1.00741 D19 -3.03074 0.00001 0.00400 0.00164 0.00564 -3.02510 D20 -1.02549 0.00003 0.00306 0.00175 0.00482 -1.02068 D21 1.12876 0.00001 0.00356 0.00183 0.00538 1.13414 D22 3.13400 0.00003 0.00262 0.00194 0.00456 3.13856 D23 -0.09499 -0.00002 -0.00477 -0.00276 -0.00753 -0.10252 D24 3.04392 -0.00003 -0.00614 -0.00535 -0.01149 3.03243 D25 3.03914 -0.00006 -0.00324 -0.00664 -0.00989 3.02925 D26 -0.10514 -0.00007 -0.00461 -0.00924 -0.01385 -0.11899 D27 -0.01600 -0.00001 0.00091 -0.00160 -0.00069 -0.01670 D28 3.13362 -0.00004 0.00081 -0.00319 -0.00238 3.13125 D29 3.13376 0.00003 -0.00076 0.00265 0.00189 3.13565 D30 0.00020 0.00000 -0.00086 0.00107 0.00021 0.00041 D31 0.93680 0.00004 0.00333 0.00261 0.00594 0.94274 D32 -3.07996 0.00002 0.00287 0.00210 0.00497 -3.07499 D33 -1.10379 0.00003 0.00327 0.00201 0.00528 -1.09850 D34 -2.20221 0.00005 0.00466 0.00510 0.00976 -2.19246 D35 0.06422 0.00003 0.00419 0.00460 0.00879 0.07301 D36 2.04039 0.00004 0.00459 0.00451 0.00910 2.04949 D37 -0.00290 0.00001 0.00049 0.00161 0.00210 -0.00081 D38 3.13855 -0.00001 0.00098 0.00061 0.00159 3.14014 D39 3.13574 0.00000 -0.00102 -0.00124 -0.00226 3.13348 D40 -0.00599 -0.00002 -0.00053 -0.00224 -0.00277 -0.00876 D41 -0.91115 -0.00003 0.00072 -0.00197 -0.00125 -0.91240 D42 2.25910 0.00000 -0.00068 -0.00019 -0.00086 2.25824 D43 3.11039 -0.00002 0.00129 -0.00155 -0.00026 3.11013 D44 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00241 D45 1.09767 -0.00004 0.00104 -0.00212 -0.00108 1.09659 D46 -2.01527 0.00000 -0.00035 -0.00033 -0.00069 -2.01596 D47 1.10372 0.00000 0.00320 0.00193 0.00512 1.10884 D48 -0.93273 0.00005 0.00364 0.00289 0.00653 -0.92620 D49 -3.07269 0.00003 0.00341 0.00224 0.00564 -3.06705 D50 -0.05947 -0.00005 -0.00474 -0.00295 -0.00768 -0.06716 D51 1.87626 -0.00005 -0.00552 -0.00292 -0.00845 1.86781 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028789 0.001800 NO RMS Displacement 0.006970 0.001200 NO Predicted change in Energy=-3.289506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475183 -0.342662 1.713344 2 6 0 0.302286 0.862200 0.847188 3 6 0 -1.101584 0.944895 0.305944 4 6 0 -1.590293 -0.356852 -0.216356 5 6 0 -0.494786 -1.424775 -0.206394 6 6 0 0.074187 -1.511689 1.187263 7 1 0 -1.430016 3.017616 0.688829 8 1 0 0.938425 -0.220619 2.685534 9 1 0 0.649235 1.797159 1.322361 10 6 0 -1.802455 2.082104 0.298832 11 6 0 -2.827699 -0.607170 -0.644016 12 1 0 -0.795732 -2.394697 -0.649681 13 1 0 0.153393 -2.477850 1.663205 14 1 0 -3.618474 0.130655 -0.652765 15 8 0 2.686441 0.230841 -0.221608 16 8 0 0.534898 -0.952508 -1.106344 17 16 0 1.329034 0.486478 -0.682854 18 1 0 -2.806275 2.160499 -0.093850 19 1 0 -3.144649 -1.570648 -1.019201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493924 0.000000 3 C 2.474828 1.506863 0.000000 4 C 2.826682 2.489793 1.485321 0.000000 5 C 2.407738 2.641138 2.499206 1.529932 0.000000 6 C 1.343199 2.408947 2.862511 2.464607 1.507834 7 H 3.996359 2.769796 2.133223 3.497440 4.627193 8 H 1.083808 2.226361 3.344026 3.851485 3.444899 9 H 2.182200 1.104677 2.196548 3.467405 3.745228 10 C 3.614964 2.493751 1.335857 2.501787 3.776698 11 C 4.066465 3.765574 2.508148 1.332939 2.510473 12 H 3.377863 3.748818 3.487067 2.229778 1.108071 13 H 2.159882 3.441509 3.890027 3.327435 2.241541 14 H 4.751897 4.261146 2.813688 2.131111 3.517958 15 O 2.993762 2.687962 3.890671 4.316928 3.586294 16 O 2.885501 2.676482 2.876242 2.379773 1.446787 17 S 2.675499 1.880534 2.663789 3.074296 2.684440 18 H 4.505522 3.497754 2.131548 2.798334 4.267298 19 H 4.698717 4.613406 3.501155 2.129292 2.775556 6 7 8 9 10 6 C 0.000000 7 H 4.798507 0.000000 8 H 2.158375 4.481352 0.000000 9 H 3.361161 2.492823 2.452203 0.000000 10 C 4.150475 1.079810 4.302476 2.672000 0.000000 11 C 3.548617 4.107197 5.041727 4.662243 3.028579 12 H 2.216038 5.611333 4.342530 4.852683 4.685607 13 H 1.079936 5.801443 2.599330 4.317144 5.145875 14 H 4.440578 3.863129 5.659766 4.989157 2.830480 15 O 3.441686 5.053735 3.422112 2.997900 4.883464 16 O 2.405320 4.779688 3.882889 3.670469 4.080025 17 S 3.010755 3.987547 3.463899 2.490160 3.649103 18 H 4.839760 1.800368 5.236170 3.752095 1.080741 19 H 3.902931 5.187437 5.676190 5.587360 4.108686 11 12 13 14 15 11 C 0.000000 12 H 2.706321 0.000000 13 H 4.208280 2.501439 0.000000 14 H 1.081567 3.787516 5.137606 0.000000 15 O 5.593428 4.382035 4.160031 6.320434 0.000000 16 O 3.411754 2.014702 3.184747 4.316187 2.610022 17 S 4.298372 3.580070 3.958959 4.960377 1.456246 18 H 2.821902 5.010093 5.775911 2.256616 5.823215 19 H 1.081439 2.516548 4.346884 1.803668 6.154928 16 17 18 19 16 O 0.000000 17 S 1.697255 0.000000 18 H 4.677540 4.500005 0.000000 19 H 3.732125 4.935457 3.859045 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 0.542186 -0.114672 1.716848 2 6 0 0.333614 0.965479 0.706115 3 6 0 -1.072901 0.939498 0.166045 4 6 0 -1.525104 -0.431119 -0.184811 5 6 0 -0.399564 -1.457980 -0.045490 6 6 0 0.173868 -1.351705 1.344994 7 1 0 -1.459719 3.033965 0.285296 8 1 0 1.003301 0.142456 2.663367 9 1 0 0.654505 1.962456 1.057365 10 6 0 -1.805937 2.046509 0.018738 11 6 0 -2.755544 -0.768241 -0.570939 12 1 0 -0.673423 -2.484295 -0.360926 13 1 0 0.281358 -2.247214 1.938939 14 1 0 -3.567056 -0.059974 -0.668871 15 8 0 2.733111 0.271105 -0.286558 16 8 0 0.614798 -1.074726 -1.003288 17 16 0 1.368233 0.428040 -0.769396 18 1 0 -2.812207 2.046315 -0.375497 19 1 0 -3.045475 -1.779992 -0.819554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647803 0.9797889 0.8640401 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2229706743 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\irc prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001830 0.000014 0.000433 Ang= -0.22 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) = -0.340868928214E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9990 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 0.000022337 -0.000046685 -0.000018221 2 6 -0.000080323 0.000007880 0.000040431 3 6 0.000073091 -0.000021698 0.000050777 4 6 -0.000048486 0.000019919 0.000009107 5 6 0.000106166 -0.000067845 -0.000072308 6 6 -0.000026563 0.000051405 0.000018943 7 1 -0.000019121 -0.000009786 0.000032535 8 1 -0.000007602 0.000004035 -0.000006596 9 1 -0.000027278 -0.000014762 0.000029657 10 6 0.000052857 0.000048780 -0.000132290 11 6 0.000011765 0.000009075 0.000039261 12 1 0.000032646 0.000015459 -0.000003744 13 1 -0.000011189 0.000002849 0.000000560 14 1 -0.000002532 0.000001941 0.000008779 15 8 0.000097458 0.000042345 0.000011660 16 8 -0.000093097 0.000063662 0.000085043 17 16 -0.000073371 -0.000108664 -0.000097853 18 1 -0.000013881 -0.000007769 0.000019456 19 1 0.000007124 0.000009860 -0.000015199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132290 RMS 0.000048811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100012 RMS 0.000025226 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.83D-06 DEPred=-3.29D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 5.0454D-01 1.1503D-01 Trust test= 1.16D+00 RLast= 3.83D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02095 0.02938 0.02970 0.03000 Eigenvalues --- 0.03056 0.04936 0.05117 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10615 0.11807 0.12528 Eigenvalues --- 0.14166 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18125 0.20765 0.21829 Eigenvalues --- 0.25001 0.25068 0.28114 0.29079 0.30086 Eigenvalues --- 0.31337 0.32308 0.32811 0.33168 0.34400 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51666 0.58148 0.59143 Eigenvalues --- 0.93682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93858195D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19674 -0.20116 0.00442 Iteration 1 RMS(Cart)= 0.00274409 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R5 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R6 3.55369 0.00006 -0.00002 0.00015 0.00013 3.55383 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R9 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R10 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R11 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R12 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R13 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R14 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R15 2.04055 0.00000 0.00000 -0.00001 -0.00002 2.04053 R16 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R17 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R18 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 A1 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A2 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A3 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A4 1.93942 0.00002 0.00011 0.00036 0.00046 1.93989 A5 1.97889 0.00000 0.00006 -0.00011 -0.00005 1.97884 A6 1.82079 0.00001 -0.00036 0.00008 -0.00027 1.82052 A7 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A8 1.80020 -0.00004 0.00022 -0.00064 -0.00042 1.79978 A9 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A10 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A11 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A12 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A13 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A14 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A15 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A16 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89197 A17 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A18 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A19 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A20 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A21 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A22 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A23 2.19461 0.00000 -0.00001 0.00004 0.00003 2.19464 A24 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A25 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A26 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A29 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 2.04266 0.00004 0.00010 0.00032 0.00042 2.04308 A32 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A33 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A34 1.94586 0.00004 -0.00009 0.00061 0.00051 1.94638 D1 0.88608 -0.00001 -0.00008 -0.00028 -0.00036 0.88572 D2 -3.13836 -0.00001 -0.00005 -0.00012 -0.00017 -3.13853 D3 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D4 -2.29355 0.00000 -0.00004 -0.00023 -0.00027 -2.29382 D5 -0.03480 -0.00001 -0.00001 -0.00007 -0.00008 -0.03488 D6 2.06103 0.00002 -0.00016 0.00032 0.00016 2.06119 D7 -0.00164 0.00001 -0.00015 -0.00030 -0.00046 -0.00209 D8 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D9 -3.10234 0.00001 -0.00020 -0.00035 -0.00056 -3.10290 D10 0.00799 0.00000 -0.00029 0.00019 -0.00010 0.00789 D11 -0.79410 0.00002 0.00097 0.00181 0.00279 -0.79131 D12 2.35705 0.00002 0.00144 0.00239 0.00383 2.36088 D13 -3.05065 0.00002 0.00086 0.00170 0.00256 -3.04809 D14 0.10050 0.00002 0.00132 0.00227 0.00360 0.10410 D15 1.14770 0.00002 0.00072 0.00173 0.00245 1.15015 D16 -1.98433 0.00002 0.00118 0.00231 0.00349 -1.98084 D17 -0.99701 -0.00004 0.00115 -0.00056 0.00059 -0.99642 D18 1.00741 -0.00001 0.00100 0.00007 0.00107 1.00848 D19 -3.02510 -0.00006 0.00108 -0.00072 0.00036 -3.02475 D20 -1.02068 -0.00002 0.00093 -0.00010 0.00083 -1.01985 D21 1.13414 -0.00003 0.00103 -0.00047 0.00057 1.13471 D22 3.13856 0.00001 0.00088 0.00016 0.00104 3.13960 D23 -0.10252 -0.00002 -0.00145 -0.00232 -0.00377 -0.10628 D24 3.03243 -0.00002 -0.00222 -0.00219 -0.00441 3.02802 D25 3.02925 -0.00003 -0.00192 -0.00291 -0.00483 3.02442 D26 -0.11899 -0.00002 -0.00269 -0.00279 -0.00548 -0.12447 D27 -0.01670 -0.00004 -0.00014 -0.00164 -0.00178 -0.01848 D28 3.13125 0.00002 -0.00047 0.00057 0.00009 3.13134 D29 3.13565 -0.00003 0.00038 -0.00099 -0.00061 3.13504 D30 0.00041 0.00002 0.00005 0.00122 0.00126 0.00167 D31 0.94274 0.00001 0.00114 0.00161 0.00275 0.94549 D32 -3.07499 0.00001 0.00096 0.00157 0.00252 -3.07246 D33 -1.09850 0.00000 0.00102 0.00162 0.00264 -1.09586 D34 -2.19246 0.00000 0.00189 0.00149 0.00338 -2.18908 D35 0.07301 0.00001 0.00170 0.00145 0.00314 0.07615 D36 2.04949 -0.00001 0.00176 0.00150 0.00326 2.05275 D37 -0.00081 -0.00001 0.00041 -0.00041 0.00000 -0.00081 D38 3.14014 -0.00002 0.00031 -0.00058 -0.00028 3.13986 D39 3.13348 0.00000 -0.00044 -0.00027 -0.00071 3.13277 D40 -0.00876 -0.00001 -0.00054 -0.00045 -0.00099 -0.00975 D41 -0.91240 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D42 2.25824 0.00001 -0.00016 -0.00058 -0.00074 2.25750 D43 3.11013 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D44 -0.00241 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D45 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D46 -2.01596 -0.00002 -0.00013 -0.00065 -0.00079 -2.01674 D47 1.10884 0.00000 0.00098 0.00010 0.00108 1.10992 D48 -0.92620 0.00003 0.00126 0.00050 0.00176 -0.92444 D49 -3.06705 0.00001 0.00108 0.00039 0.00147 -3.06558 D50 -0.06716 -0.00001 -0.00148 -0.00046 -0.00194 -0.06910 D51 1.86781 0.00001 -0.00162 -0.00018 -0.00180 1.86600 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011652 0.001800 NO RMS Displacement 0.002744 0.001200 NO Predicted change in Energy=-5.922497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474385 -0.343862 1.713331 2 6 0 0.301677 0.861993 0.848427 3 6 0 -1.101368 0.945060 0.305463 4 6 0 -1.590452 -0.356950 -0.215799 5 6 0 -0.494122 -1.424147 -0.208066 6 6 0 0.074339 -1.512456 1.185667 7 1 0 -1.428758 3.018656 0.684727 8 1 0 0.936718 -0.222686 2.686044 9 1 0 0.647707 1.796515 1.325084 10 6 0 -1.801051 2.082989 0.294989 11 6 0 -2.828774 -0.608087 -0.640162 12 1 0 -0.794161 -2.393603 -0.652883 13 1 0 0.153587 -2.479111 1.660579 14 1 0 -3.620091 0.129173 -0.646599 15 8 0 2.686866 0.231410 -0.219053 16 8 0 0.535066 -0.949712 -1.107267 17 16 0 1.329876 0.487981 -0.681146 18 1 0 -2.804374 2.161450 -0.098968 19 1 0 -3.145953 -1.571635 -1.014937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493978 0.000000 3 C 2.475158 1.506733 0.000000 4 C 2.825821 2.489689 1.485311 0.000000 5 C 2.407652 2.641195 2.499120 1.530003 0.000000 6 C 1.343160 2.409030 2.862941 2.463906 1.507792 7 H 3.998313 2.769910 2.133267 3.497401 4.627000 8 H 1.083793 2.226352 3.344337 3.850365 3.444805 9 H 2.182199 1.104659 2.196330 3.467144 3.745262 10 C 3.616477 2.493710 1.335871 2.501712 3.776392 11 C 4.064432 3.765204 2.508068 1.332890 2.510631 12 H 3.377812 3.748827 3.487044 2.230040 1.108030 13 H 2.159858 3.441584 3.890527 3.326565 2.241498 14 H 4.749501 4.260563 2.813550 2.131042 3.518068 15 O 2.993346 2.688174 3.890389 4.317596 3.586039 16 O 2.885569 2.676095 2.874696 2.379897 1.446678 17 S 2.675321 1.880604 2.663317 3.075511 2.684586 18 H 4.506803 3.497671 2.131526 2.798142 4.266811 19 H 4.696564 4.613114 3.501076 2.129240 2.775789 6 7 8 9 10 6 C 0.000000 7 H 4.800128 0.000000 8 H 2.158318 4.484089 0.000000 9 H 3.361173 2.493069 2.452125 0.000000 10 C 4.151822 1.079801 4.304494 2.671999 0.000000 11 C 3.546774 4.107146 5.038960 4.661569 3.028633 12 H 2.216073 5.611102 4.342494 4.852673 4.685314 13 H 1.079928 5.803581 2.599293 4.317140 5.147641 14 H 4.438577 3.863093 5.656397 4.988152 2.830705 15 O 3.440873 5.052121 3.421814 2.998681 4.882007 16 O 2.405514 4.776588 3.883181 3.670256 4.076891 17 S 3.010500 3.984970 3.463753 2.490497 3.646861 18 H 4.840957 1.800361 5.237955 3.752061 1.080747 19 H 3.900826 5.187330 5.673194 5.586769 4.108643 11 12 13 14 15 11 C 0.000000 12 H 2.707006 0.000000 13 H 4.205785 2.501529 0.000000 14 H 1.081562 3.788182 5.134868 0.000000 15 O 5.595032 4.381376 4.159020 6.322259 0.000000 16 O 3.413256 2.014480 3.185210 4.317585 2.610405 17 S 4.300862 3.579924 3.958657 4.963075 1.456291 18 H 2.822025 5.009620 5.777574 2.257309 5.821786 19 H 1.081426 2.517467 4.343831 1.803671 6.156800 16 17 18 19 16 O 0.000000 17 S 1.697133 0.000000 18 H 4.674169 4.497938 0.000000 19 H 3.734329 4.938266 3.858963 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 0.541496 -0.120506 1.716378 2 6 0 0.333768 0.963137 0.709136 3 6 0 -1.072061 0.939640 0.167530 4 6 0 -1.525813 -0.429991 -0.185126 5 6 0 -0.400281 -1.457599 -0.050547 6 6 0 0.173035 -1.356177 1.340301 7 1 0 -1.456144 3.034605 0.287667 8 1 0 1.002121 0.133386 2.663991 9 1 0 0.654633 1.958820 1.064004 10 6 0 -1.803067 2.047889 0.019323 11 6 0 -2.757487 -0.765707 -0.568361 12 1 0 -0.674144 -2.482712 -0.369724 13 1 0 0.279967 -2.253669 1.931332 14 1 0 -3.568966 -0.056858 -0.662238 15 8 0 2.733521 0.269919 -0.284301 16 8 0 0.613651 -1.070874 -1.007241 17 16 0 1.369066 0.429836 -0.767489 18 1 0 -2.808920 2.049284 -0.375989 19 1 0 -3.048515 -1.776708 -0.818683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654323 0.9798853 0.8638742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296492777 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\irc prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001221 0.000029 0.000337 Ang= -0.15 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) = -0.340876692411E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 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 0.000019621 0.000026273 -0.000003025 2 6 -0.000007659 -0.000019387 0.000077790 3 6 0.000023429 0.000002323 0.000012472 4 6 -0.000004995 -0.000001969 -0.000024660 5 6 0.000035946 -0.000029794 -0.000053264 6 6 -0.000016783 -0.000000844 0.000029222 7 1 0.000001941 0.000000511 -0.000010681 8 1 0.000005708 0.000005115 -0.000001392 9 1 -0.000004606 -0.000012912 0.000024658 10 6 -0.000003659 0.000009254 0.000002112 11 6 -0.000017507 -0.000001499 -0.000005850 12 1 0.000003920 0.000008676 -0.000004446 13 1 -0.000003887 -0.000003197 0.000004633 14 1 -0.000008385 0.000001473 0.000009059 15 8 0.000033303 0.000039346 0.000000434 16 8 -0.000026356 0.000046058 0.000053482 17 16 -0.000032596 -0.000074492 -0.000087460 18 1 0.000003470 0.000003711 -0.000018977 19 1 -0.000000906 0.000001354 -0.000004106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087460 RMS 0.000026425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056799 RMS 0.000016217 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.76D-07 DEPred=-5.92D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03466 0.04937 0.05121 0.05350 0.07044 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12533 Eigenvalues --- 0.14165 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21016 0.21553 Eigenvalues --- 0.24945 0.25040 0.28059 0.29032 0.30752 Eigenvalues --- 0.31248 0.32017 0.32808 0.33168 0.34244 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51980 0.58137 0.59452 Eigenvalues --- 0.93448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.11662825D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45629 -0.32910 -0.31856 0.19137 Iteration 1 RMS(Cart)= 0.00201310 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R4 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R5 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R6 3.55383 0.00006 0.00013 0.00016 0.00029 3.55412 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R9 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R10 2.51880 0.00002 0.00001 -0.00001 -0.00001 2.51879 R11 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R12 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R13 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R14 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R15 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R16 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R17 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R18 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A2 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A3 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A4 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A5 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A6 1.82052 0.00002 -0.00004 0.00018 0.00013 1.82065 A7 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A8 1.79978 -0.00004 -0.00028 -0.00053 -0.00082 1.79896 A9 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A10 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A11 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A12 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A13 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A14 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A15 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A16 1.89197 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A17 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A18 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A19 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A20 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A21 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A22 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A23 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A24 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A25 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A26 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A29 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 A32 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A33 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A34 1.94638 0.00003 0.00039 0.00032 0.00070 1.94708 D1 0.88572 -0.00002 -0.00053 -0.00018 -0.00070 0.88502 D2 -3.13853 -0.00001 -0.00050 0.00011 -0.00040 -3.13893 D3 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D4 -2.29382 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D5 -0.03488 -0.00001 0.00002 -0.00024 -0.00023 -0.03511 D6 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D7 -0.00209 0.00001 0.00047 -0.00025 0.00022 -0.00187 D8 3.10869 0.00000 0.00015 0.00007 0.00022 3.10891 D9 -3.10290 0.00001 -0.00009 0.00013 0.00004 -3.10285 D10 0.00789 0.00000 -0.00041 0.00045 0.00004 0.00793 D11 -0.79131 0.00000 0.00096 0.00085 0.00181 -0.78950 D12 2.36088 0.00001 0.00219 0.00107 0.00327 2.36415 D13 -3.04809 0.00000 0.00087 0.00078 0.00165 -3.04645 D14 0.10410 0.00001 0.00210 0.00100 0.00310 0.10721 D15 1.15015 0.00001 0.00086 0.00088 0.00174 1.15189 D16 -1.98084 0.00002 0.00209 0.00110 0.00320 -1.97765 D17 -0.99642 -0.00003 -0.00026 -0.00049 -0.00075 -0.99717 D18 1.00848 -0.00001 0.00015 -0.00020 -0.00006 1.00842 D19 -3.02475 -0.00004 -0.00038 -0.00062 -0.00100 -3.02574 D20 -1.01985 -0.00002 0.00003 -0.00033 -0.00030 -1.02015 D21 1.13471 -0.00002 -0.00018 -0.00058 -0.00076 1.13395 D22 3.13960 0.00000 0.00023 -0.00029 -0.00006 3.13954 D23 -0.10628 -0.00001 -0.00117 -0.00104 -0.00221 -0.10849 D24 3.02802 -0.00001 -0.00154 -0.00120 -0.00274 3.02527 D25 3.02442 -0.00002 -0.00244 -0.00126 -0.00370 3.02071 D26 -0.12447 -0.00002 -0.00281 -0.00143 -0.00424 -0.12871 D27 -0.01848 0.00000 -0.00119 0.00036 -0.00082 -0.01930 D28 3.13134 -0.00002 -0.00052 -0.00082 -0.00133 3.13001 D29 3.13504 0.00001 0.00020 0.00061 0.00081 3.13585 D30 0.00167 -0.00001 0.00087 -0.00057 0.00031 0.00197 D31 0.94549 -0.00001 0.00096 0.00060 0.00156 0.94705 D32 -3.07246 0.00000 0.00088 0.00061 0.00149 -3.07097 D33 -1.09586 -0.00001 0.00085 0.00070 0.00154 -1.09432 D34 -2.18908 -0.00001 0.00131 0.00076 0.00208 -2.18700 D35 0.07615 0.00000 0.00123 0.00077 0.00201 0.07816 D36 2.05275 -0.00001 0.00120 0.00086 0.00206 2.05481 D37 -0.00081 -0.00001 0.00011 -0.00041 -0.00029 -0.00110 D38 3.13986 0.00000 -0.00023 0.00021 -0.00002 3.13984 D39 3.13277 -0.00001 -0.00029 -0.00059 -0.00088 3.13189 D40 -0.00975 0.00000 -0.00064 0.00002 -0.00061 -0.01036 D41 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D42 2.25750 0.00000 -0.00024 -0.00023 -0.00046 2.25704 D43 3.10995 -0.00001 -0.00052 0.00013 -0.00039 3.10956 D44 -0.00302 0.00000 -0.00023 -0.00017 -0.00039 -0.00341 D45 1.09623 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D46 -2.01674 -0.00001 -0.00033 -0.00019 -0.00053 -2.01727 D47 1.10992 0.00001 0.00014 -0.00018 -0.00004 1.10988 D48 -0.92444 0.00001 0.00049 -0.00013 0.00035 -0.92409 D49 -3.06558 0.00000 0.00032 -0.00019 0.00013 -3.06545 D50 -0.06910 0.00001 -0.00037 0.00023 -0.00014 -0.06924 D51 1.86600 0.00001 -0.00016 0.00020 0.00004 1.86605 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008580 0.001800 NO RMS Displacement 0.002013 0.001200 NO Predicted change in Energy=-2.883331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474048 -0.345010 1.713589 2 6 0 0.301216 0.861585 0.849799 3 6 0 -1.101332 0.944978 0.305650 4 6 0 -1.590642 -0.357112 -0.215323 5 6 0 -0.493802 -1.423884 -0.208946 6 6 0 0.074289 -1.513242 1.184906 7 1 0 -1.427466 3.019468 0.681308 8 1 0 0.936133 -0.224515 2.686502 9 1 0 0.646730 1.795652 1.327697 10 6 0 -1.799986 2.083534 0.292450 11 6 0 -2.829525 -0.608660 -0.637794 12 1 0 -0.793282 -2.392961 -0.654889 13 1 0 0.153516 -2.480267 1.659081 14 1 0 -3.621253 0.128185 -0.642435 15 8 0 2.686998 0.233665 -0.218508 16 8 0 0.535157 -0.947978 -1.107490 17 16 0 1.329690 0.489378 -0.680220 18 1 0 -2.802502 2.162359 -0.103509 19 1 0 -3.146870 -1.572197 -1.012439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493947 0.000000 3 C 2.475517 1.506716 0.000000 4 C 2.825561 2.489746 1.485354 0.000000 5 C 2.407663 2.641280 2.499082 1.530066 0.000000 6 C 1.343160 2.409065 2.863220 2.463590 1.507825 7 H 4.000134 2.770052 2.133304 3.497408 4.626841 8 H 1.083790 2.226255 3.344763 3.850034 3.444825 9 H 2.182010 1.104648 2.196349 3.467151 3.745330 10 C 3.617830 2.493761 1.335889 2.501683 3.776175 11 C 4.063509 3.765115 2.508093 1.332887 2.510797 12 H 3.377857 3.748877 3.487028 2.230175 1.108000 13 H 2.159869 3.441617 3.890852 3.326149 2.241538 14 H 4.748289 4.260328 2.813542 2.131037 3.518207 15 O 2.994164 2.688405 3.890008 4.318245 3.586788 16 O 2.885445 2.675860 2.873734 2.379939 1.446591 17 S 2.675565 1.880759 2.662589 3.075876 2.684733 18 H 4.508273 3.497695 2.131526 2.798007 4.266422 19 H 4.695558 4.613081 3.501108 2.129241 2.776034 6 7 8 9 10 6 C 0.000000 7 H 4.801494 0.000000 8 H 2.158329 4.486740 0.000000 9 H 3.361080 2.493559 2.451771 0.000000 10 C 4.152853 1.079792 4.306382 2.672270 0.000000 11 C 3.545792 4.107202 5.037727 4.661354 3.028732 12 H 2.216175 5.610881 4.342572 4.852706 4.685073 13 H 1.079933 5.805396 2.599327 4.317008 5.148993 14 H 4.437397 3.863225 5.654731 4.987739 2.830974 15 O 3.442021 5.049672 3.422652 2.998874 4.880176 16 O 2.405619 4.774130 3.883112 3.670162 4.074653 17 S 3.010849 3.982088 3.464008 2.490887 3.644488 18 H 4.842106 1.800359 5.240107 3.752336 1.080757 19 H 3.899701 5.187341 5.671801 5.586595 4.108674 11 12 13 14 15 11 C 0.000000 12 H 2.707454 0.000000 13 H 4.204412 2.501701 0.000000 14 H 1.081571 3.788634 5.133213 0.000000 15 O 5.596190 4.382002 4.160445 6.323359 0.000000 16 O 3.414212 2.014342 3.185510 4.318582 2.610936 17 S 4.301925 3.579878 3.959104 4.964244 1.456315 18 H 2.822187 5.009184 5.779165 2.258021 5.819596 19 H 1.081420 2.518108 4.342138 1.803675 6.158367 16 17 18 19 16 O 0.000000 17 S 1.697007 0.000000 18 H 4.671418 4.495160 0.000000 19 H 3.735774 4.939640 3.858971 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 0.541167 -0.126026 1.716359 2 6 0 0.334313 0.960701 0.712310 3 6 0 -1.071069 0.939833 0.169482 4 6 0 -1.526370 -0.428703 -0.185607 5 6 0 -0.401328 -1.457391 -0.054521 6 6 0 0.171782 -1.360343 1.336760 7 1 0 -1.451908 3.035398 0.290131 8 1 0 1.001831 0.124867 2.664748 9 1 0 0.655644 1.955048 1.070454 10 6 0 -1.800004 2.049394 0.020729 11 6 0 -2.758923 -0.762656 -0.567546 12 1 0 -0.675639 -2.481345 -0.376910 13 1 0 0.277855 -2.259577 1.925302 14 1 0 -3.570118 -0.053043 -0.658144 15 8 0 2.733890 0.269723 -0.283733 16 8 0 0.612683 -1.068192 -1.009995 17 16 0 1.369282 0.431107 -0.766075 18 1 0 -2.805074 2.052685 -0.376585 19 1 0 -3.051095 -1.772851 -0.819757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654119 0.9799930 0.8638254 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281181104 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\irc prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001115 0.000001 0.000370 Ang= -0.13 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) = -0.340880387741E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 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 -0.000005470 0.000032263 -0.000013927 2 6 -0.000003111 -0.000022310 0.000067371 3 6 0.000006691 0.000014601 -0.000030892 4 6 0.000002289 -0.000010252 0.000000058 5 6 -0.000018126 0.000017306 0.000000292 6 6 0.000007116 -0.000015540 0.000002944 7 1 -0.000000668 -0.000002545 0.000004274 8 1 0.000008488 -0.000001905 0.000002400 9 1 0.000000778 -0.000004702 0.000003877 10 6 0.000009235 -0.000007698 -0.000007771 11 6 -0.000007034 -0.000005173 0.000007306 12 1 -0.000007662 0.000001169 -0.000000931 13 1 -0.000001934 0.000000582 0.000000809 14 1 -0.000001347 0.000002120 -0.000002714 15 8 -0.000027819 0.000019355 -0.000007895 16 8 0.000028708 0.000016839 0.000012486 17 16 0.000010104 -0.000034030 -0.000034088 18 1 -0.000000446 -0.000000788 0.000001277 19 1 0.000000208 0.000000707 -0.000004876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067371 RMS 0.000015697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031829 RMS 0.000007782 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 1 2 3 4 5 DE= -3.70D-07 DEPred=-2.88D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01062 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03578 0.04943 0.05122 0.05357 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12302 Eigenvalues --- 0.14082 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17899 0.20813 0.21303 Eigenvalues --- 0.24961 0.25044 0.28102 0.28826 0.30713 Eigenvalues --- 0.31337 0.32049 0.32816 0.33168 0.34137 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51967 0.58226 0.59392 Eigenvalues --- 0.94189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.84593463D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28718 -0.25594 -0.13378 0.11823 -0.01568 Iteration 1 RMS(Cart)= 0.00037025 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R4 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R5 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R9 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R10 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R11 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R12 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R13 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R14 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R15 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R16 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R17 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R18 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A2 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A3 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A4 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A5 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A6 1.82065 0.00001 0.00019 -0.00001 0.00019 1.82084 A7 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A8 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A9 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A10 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A11 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A12 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A13 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A14 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A15 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A16 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A17 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A18 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A19 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A20 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A21 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A22 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A23 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A24 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A25 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A26 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A29 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A32 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A33 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A34 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 D1 0.88502 -0.00001 -0.00015 -0.00021 -0.00035 0.88466 D2 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13907 D3 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D4 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D5 -0.03511 0.00000 -0.00007 -0.00012 -0.00019 -0.03529 D6 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D7 -0.00187 0.00000 0.00007 0.00015 0.00022 -0.00165 D8 3.10891 0.00000 0.00017 -0.00005 0.00013 3.10904 D9 -3.10285 0.00000 0.00008 0.00018 0.00026 -3.10259 D10 0.00793 0.00000 0.00018 -0.00001 0.00016 0.00809 D11 -0.78950 0.00001 0.00017 0.00021 0.00038 -0.78912 D12 2.36415 0.00000 0.00034 0.00011 0.00046 2.36460 D13 -3.04645 0.00000 0.00017 0.00008 0.00025 -3.04620 D14 0.10721 0.00000 0.00034 -0.00002 0.00032 0.10753 D15 1.15189 0.00001 0.00025 0.00018 0.00043 1.15232 D16 -1.97765 0.00001 0.00043 0.00008 0.00051 -1.97714 D17 -0.99717 -0.00001 -0.00071 -0.00009 -0.00079 -0.99796 D18 1.00842 0.00000 -0.00043 -0.00010 -0.00053 1.00790 D19 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D20 -1.02015 -0.00001 -0.00048 -0.00016 -0.00063 -1.02079 D21 1.13395 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D22 3.13954 0.00000 -0.00039 -0.00008 -0.00046 3.13908 D23 -0.10849 -0.00001 -0.00010 -0.00019 -0.00029 -0.10878 D24 3.02527 -0.00001 0.00009 -0.00036 -0.00026 3.02501 D25 3.02071 0.00000 -0.00028 -0.00009 -0.00037 3.02034 D26 -0.12871 0.00000 -0.00009 -0.00026 -0.00034 -0.12905 D27 -0.01930 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D28 3.13001 0.00000 -0.00011 0.00009 -0.00003 3.12998 D29 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D30 0.00197 0.00000 0.00008 -0.00003 0.00006 0.00203 D31 0.94705 0.00000 0.00001 0.00013 0.00014 0.94720 D32 -3.07097 0.00000 0.00007 0.00007 0.00015 -3.07082 D33 -1.09432 0.00000 0.00007 0.00013 0.00020 -1.09412 D34 -2.18700 0.00000 -0.00018 0.00030 0.00012 -2.18689 D35 0.07816 0.00000 -0.00012 0.00024 0.00012 0.07828 D36 2.05481 0.00000 -0.00012 0.00029 0.00017 2.05498 D37 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D38 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D39 3.13189 0.00000 -0.00007 0.00010 0.00003 3.13192 D40 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D41 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D42 2.25704 0.00000 -0.00009 0.00007 -0.00002 2.25702 D43 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D44 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D45 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D46 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D47 1.10988 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D48 -0.92409 -0.00001 -0.00042 -0.00020 -0.00061 -0.92470 D49 -3.06545 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D50 -0.06924 0.00001 0.00057 0.00021 0.00077 -0.06847 D51 1.86605 0.00000 0.00068 0.00011 0.00079 1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002363 0.001800 NO RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-4.670643D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474064 -0.345249 1.713720 2 6 0 0.301143 0.861413 0.850130 3 6 0 -1.101281 0.944924 0.305674 4 6 0 -1.590676 -0.357172 -0.215228 5 6 0 -0.493855 -1.423953 -0.208845 6 6 0 0.074189 -1.513440 1.185021 7 1 0 -1.427219 3.019481 0.681017 8 1 0 0.936353 -0.224866 2.686562 9 1 0 0.646655 1.795387 1.328201 10 6 0 -1.799739 2.083580 0.292090 11 6 0 -2.829588 -0.608679 -0.637660 12 1 0 -0.793382 -2.392974 -0.654874 13 1 0 0.153370 -2.480496 1.659142 14 1 0 -3.621280 0.128213 -0.642320 15 8 0 2.686920 0.234916 -0.219090 16 8 0 0.535259 -0.948060 -1.107232 17 16 0 1.329282 0.489623 -0.680325 18 1 0 -2.802152 2.162490 -0.104117 19 1 0 -3.146947 -1.572161 -1.012436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226203 3.344995 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510817 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.748362 4.260328 2.813558 2.131047 3.518226 15 O 2.994841 2.688431 3.889724 4.318380 3.587378 16 O 2.885289 2.675867 2.873665 2.380003 1.446599 17 S 2.675792 1.880848 2.662166 3.075635 2.684752 18 H 4.508534 3.497689 2.131515 2.797985 4.266354 19 H 4.695632 4.613108 3.501126 2.129253 2.776080 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158326 4.487145 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306811 2.672345 0.000000 11 C 3.545798 4.107200 5.037864 4.661374 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805578 2.599330 4.316946 5.149200 14 H 4.437420 3.863232 5.654921 4.987754 2.831006 15 O 3.443056 5.048776 3.423258 2.998643 4.879445 16 O 2.405548 4.773943 3.882880 3.670182 4.074452 17 S 3.011152 3.981424 3.464220 2.491019 3.643771 18 H 4.842280 1.800364 5.240589 3.752408 1.080758 19 H 3.899741 5.187333 5.671959 5.586624 4.108674 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081577 3.788608 5.133232 0.000000 15 O 5.596312 4.382718 4.161741 6.323282 0.000000 16 O 3.414363 2.014371 3.185439 4.318718 2.611105 17 S 4.301661 3.579904 3.959480 4.963882 1.456295 18 H 2.822197 5.009066 5.779404 2.258078 5.818821 19 H 1.081421 2.518104 4.342176 1.803677 6.158646 16 17 18 19 16 O 0.000000 17 S 1.696953 0.000000 18 H 4.671196 4.494357 0.000000 19 H 3.735924 4.939420 3.858957 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 0.541118 -0.127373 1.716508 2 6 0 0.334553 0.960018 0.713195 3 6 0 -1.070681 0.939923 0.169950 4 6 0 -1.526445 -0.428297 -0.185797 5 6 0 -0.401732 -1.457390 -0.055163 6 6 0 0.171278 -1.361352 1.336232 7 1 0 -1.450721 3.035570 0.291332 8 1 0 1.002003 0.122783 2.664996 9 1 0 0.656153 1.954015 1.072053 10 6 0 -1.799091 2.049831 0.021329 11 6 0 -2.759102 -0.761648 -0.567950 12 1 0 -0.676371 -2.481055 -0.378187 13 1 0 0.277005 -2.260958 1.924269 14 1 0 -3.570050 -0.051707 -0.658258 15 8 0 2.733944 0.270149 -0.284133 16 8 0 0.612608 -1.067986 -1.010218 17 16 0 1.369111 0.431231 -0.765880 18 1 0 -2.804035 2.053676 -0.376303 19 1 0 -3.051571 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264872651 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\irc prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000001 0.000106 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) = -0.340880979353E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 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 -0.000005722 0.000017851 -0.000012760 2 6 -0.000003554 -0.000006627 0.000028421 3 6 -0.000000517 -0.000004657 -0.000006041 4 6 0.000001615 -0.000003748 -0.000004728 5 6 -0.000018951 0.000011564 0.000011752 6 6 0.000010281 -0.000009806 -0.000004535 7 1 0.000001413 0.000001915 -0.000000730 8 1 0.000003235 -0.000002481 0.000002365 9 1 0.000000446 -0.000000571 -0.000002494 10 6 -0.000006224 0.000001802 0.000005006 11 6 0.000006108 0.000001868 -0.000003719 12 1 -0.000001475 -0.000000648 -0.000002714 13 1 -0.000000700 0.000002431 -0.000000760 14 1 0.000000241 -0.000000734 0.000001841 15 8 -0.000022871 0.000004447 -0.000007276 16 8 0.000017049 0.000001946 -0.000000982 17 16 0.000019497 -0.000014831 -0.000003553 18 1 0.000000934 0.000001183 -0.000002395 19 1 -0.000000807 -0.000000903 0.000003303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028421 RMS 0.000008410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024404 RMS 0.000003849 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 1 2 3 4 5 6 DE= -5.92D-08 DEPred=-4.67D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02000 0.02104 0.02918 0.02965 0.03058 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06868 Eigenvalues --- 0.07890 0.08241 0.10570 0.11799 0.12308 Eigenvalues --- 0.14187 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17803 0.20510 0.21315 Eigenvalues --- 0.24975 0.25050 0.28105 0.28682 0.30400 Eigenvalues --- 0.31435 0.32162 0.32817 0.33167 0.33888 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37450 0.51874 0.58403 0.59586 Eigenvalues --- 0.93844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.06006476D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11400 -0.08272 -0.07378 0.04170 0.00079 Iteration 1 RMS(Cart)= 0.00006894 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R5 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R6 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R10 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R11 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R12 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R13 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A2 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A3 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A4 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A5 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A6 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A7 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A8 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A9 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A16 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A17 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A18 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A19 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A20 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A21 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A22 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A23 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A24 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A25 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A26 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A31 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A32 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A33 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A34 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 D1 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D2 -3.13907 0.00000 -0.00002 0.00006 0.00003 -3.13904 D3 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D4 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 D5 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D6 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D7 -0.00165 0.00000 0.00005 -0.00007 -0.00002 -0.00167 D8 3.10904 0.00000 0.00002 -0.00001 0.00001 3.10905 D9 -3.10259 0.00000 0.00006 0.00000 0.00006 -3.10254 D10 0.00809 0.00000 0.00003 0.00006 0.00009 0.00818 D11 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D12 2.36460 0.00000 -0.00001 0.00008 0.00006 2.36467 D13 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D14 0.10753 0.00000 -0.00002 0.00001 -0.00001 0.10752 D15 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D16 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D17 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D18 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D19 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D20 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D21 1.13322 0.00000 -0.00014 -0.00001 -0.00015 1.13308 D22 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D23 -0.10878 0.00000 0.00006 -0.00005 0.00001 -0.10877 D24 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D25 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D26 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D27 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D28 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D29 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D30 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 D31 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D32 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D33 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D34 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D35 0.07828 0.00000 -0.00006 0.00012 0.00005 0.07833 D36 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D37 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D38 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13974 D39 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D40 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D41 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D42 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D43 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D44 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D45 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D46 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D47 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D48 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D49 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D50 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D51 1.86684 0.00000 0.00018 0.00004 0.00021 1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-4.994058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4563 -DE/DX = 0.0 ! ! R20 R(16,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0452 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5186 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,16) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,16) 109.0027 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6929 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.4292 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5851 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.4164 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9984 -DE/DX = 0.0 ! ! A31 A(5,16,17) 117.0874 -DE/DX = 0.0 ! ! A32 A(2,17,15) 106.6462 -DE/DX = 0.0 ! ! A33 A(2,17,16) 96.6843 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8557 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.4791 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2134 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.4818 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5344 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1608 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 66.0232 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -113.2816 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -57.1788 -DE/DX = 0.0 ! ! D18 D(1,2,17,16) 57.7482 -DE/DX = 0.0 ! ! D19 D(3,2,17,15) -173.4137 -DE/DX = 0.0 ! ! D20 D(3,2,17,16) -58.4868 -DE/DX = 0.0 ! ! D21 D(9,2,17,15) 64.9288 -DE/DX = 0.0 ! ! D22 D(9,2,17,16) 179.8558 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 173.3203 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 173.0529 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -7.394 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -1.1193 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 179.3344 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.6625 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) 0.1163 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -125.2994 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 4.4849 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) 117.7417 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -0.0629 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 179.8868 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 179.446 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -0.6043 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -0.1944 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 62.7759 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) -115.5789 -DE/DX = 0.0 ! ! D47 D(4,5,16,17) 63.5586 -DE/DX = 0.0 ! ! D48 D(6,5,16,17) -52.9815 -DE/DX = 0.0 ! ! D49 D(12,5,16,17) -175.6715 -DE/DX = 0.0 ! ! D50 D(5,16,17,2) -3.9229 -DE/DX = 0.0 ! ! D51 D(5,16,17,15) 106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474064 -0.345249 1.713720 2 6 0 0.301143 0.861413 0.850130 3 6 0 -1.101281 0.944924 0.305674 4 6 0 -1.590676 -0.357172 -0.215228 5 6 0 -0.493855 -1.423953 -0.208845 6 6 0 0.074189 -1.513440 1.185021 7 1 0 -1.427219 3.019481 0.681017 8 1 0 0.936353 -0.224866 2.686562 9 1 0 0.646655 1.795387 1.328201 10 6 0 -1.799739 2.083580 0.292090 11 6 0 -2.829588 -0.608679 -0.637660 12 1 0 -0.793382 -2.392974 -0.654874 13 1 0 0.153370 -2.480496 1.659142 14 1 0 -3.621280 0.128213 -0.642320 15 8 0 2.686920 0.234916 -0.219090 16 8 0 0.535259 -0.948060 -1.107232 17 16 0 1.329282 0.489623 -0.680325 18 1 0 -2.802152 2.162490 -0.104117 19 1 0 -3.146947 -1.572161 -1.012436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226203 3.344995 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510817 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.748362 4.260328 2.813558 2.131047 3.518226 15 O 2.994841 2.688431 3.889724 4.318380 3.587378 16 O 2.885289 2.675867 2.873665 2.380003 1.446599 17 S 2.675792 1.880848 2.662166 3.075635 2.684752 18 H 4.508534 3.497689 2.131515 2.797985 4.266354 19 H 4.695632 4.613108 3.501126 2.129253 2.776080 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158326 4.487145 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306811 2.672345 0.000000 11 C 3.545798 4.107200 5.037864 4.661374 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805578 2.599330 4.316946 5.149200 14 H 4.437420 3.863232 5.654921 4.987754 2.831006 15 O 3.443056 5.048776 3.423258 2.998643 4.879445 16 O 2.405548 4.773943 3.882880 3.670182 4.074452 17 S 3.011152 3.981424 3.464220 2.491019 3.643771 18 H 4.842280 1.800364 5.240589 3.752408 1.080758 19 H 3.899741 5.187333 5.671959 5.586624 4.108674 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081577 3.788608 5.133232 0.000000 15 O 5.596312 4.382718 4.161741 6.323282 0.000000 16 O 3.414363 2.014371 3.185439 4.318718 2.611105 17 S 4.301661 3.579904 3.959480 4.963882 1.456295 18 H 2.822197 5.009066 5.779404 2.258078 5.818821 19 H 1.081421 2.518104 4.342176 1.803677 6.158646 16 17 18 19 16 O 0.000000 17 S 1.696953 0.000000 18 H 4.671196 4.494357 0.000000 19 H 3.735924 4.939420 3.858957 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 0.541118 -0.127373 1.716508 2 6 0 0.334553 0.960018 0.713195 3 6 0 -1.070681 0.939923 0.169950 4 6 0 -1.526445 -0.428297 -0.185797 5 6 0 -0.401732 -1.457390 -0.055163 6 6 0 0.171278 -1.361352 1.336232 7 1 0 -1.450721 3.035570 0.291332 8 1 0 1.002003 0.122783 2.664996 9 1 0 0.656153 1.954015 1.072053 10 6 0 -1.799091 2.049831 0.021329 11 6 0 -2.759102 -0.761648 -0.567950 12 1 0 -0.676371 -2.481055 -0.378187 13 1 0 0.277005 -2.260958 1.924269 14 1 0 -3.570050 -0.051707 -0.658258 15 8 0 2.733944 0.270149 -0.284133 16 8 0 0.612608 -1.067986 -1.010218 17 16 0 1.369111 0.431231 -0.765880 18 1 0 -2.804035 2.053676 -0.376303 19 1 0 -3.051571 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 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 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840579 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.659602 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572709 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.161806 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.159421 15 O -0.659602 16 O -0.572709 17 S 1.187507 18 H 0.165137 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 15 O -0.659602 16 O -0.572709 17 S 1.187507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264872651D+02 E-N=-6.304227968153D+02 KE=-3.450288724534D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.4740643908,-0.3452486101,1.7137202508|C,0.30114 34896,0.8614134397,0.8501296544|C,-1.1012809351,0.9449243944,0.3056735 827|C,-1.5906755766,-0.3571720992,-0.215227986|C,-0.4938547448,-1.4239 532804,-0.2088449488|C,0.0741893181,-1.5134402966,1.1850211154|H,-1.42 72188302,3.0194810126,0.6810173505|H,0.9363525726,-0.2248663317,2.6865 61908|H,0.6466549526,1.7953865034,1.3282007892|C,-1.7997394426,2.08358 04592,0.2920904611|C,-2.8295879767,-0.6086788401,-0.6376598228|H,-0.79 33821719,-2.3929740622,-0.6548744384|H,0.1533699487,-2.4804957967,1.65 91416342|H,-3.6212803237,0.1282128168,-0.6423198377|O,2.6869199753,0.2 349157169,-0.2190898424|O,0.5352590339,-0.948059555,-1.1072316262|S,1. 329281806,0.4896225589,-0.6803254394|H,-2.802151899,2.1624901451,-0.10 41167296|H,-3.1469465869,-1.572161175,-1.0124360751||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0340881|RMSD=3.894e-009|RMSF=8.410e-006|Dipole =-1.4275171,0.4470393,0.2618067|PG=C01 [X(C8H8O2S1)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:41:19 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\irc prod.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4740643908,-0.3452486101,1.7137202508 C,0,0.3011434896,0.8614134397,0.8501296544 C,0,-1.1012809351,0.9449243944,0.3056735827 C,0,-1.5906755766,-0.3571720992,-0.215227986 C,0,-0.4938547448,-1.4239532804,-0.2088449488 C,0,0.0741893181,-1.5134402966,1.1850211154 H,0,-1.4272188302,3.0194810126,0.6810173505 H,0,0.9363525726,-0.2248663317,2.686561908 H,0,0.6466549526,1.7953865034,1.3282007892 C,0,-1.7997394426,2.0835804592,0.2920904611 C,0,-2.8295879767,-0.6086788401,-0.6376598228 H,0,-0.7933821719,-2.3929740622,-0.6548744384 H,0,0.1533699487,-2.4804957967,1.6591416342 H,0,-3.6212803237,0.1282128168,-0.6423198377 O,0,2.6869199753,0.2349157169,-0.2190898424 O,0,0.5352590339,-0.948059555,-1.1072316262 S,0,1.329281806,0.4896225589,-0.6803254394 H,0,-2.802151899,2.1624901451,-0.1041167296 H,0,-3.1469465869,-1.572161175,-1.0124360751 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8808 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0798 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0814 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5908 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1861 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3623 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.3265 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6192 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 103.0452 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.3841 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6318 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.5186 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.8457 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9343 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6478 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4163 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3785 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.475 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 106.1415 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9652 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 109.0027 calculate D2E/DX2 analytically ! ! A21 A(12,5,16) 103.2986 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1134 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7454 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.1182 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6929 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.4292 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5851 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.4164 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 117.0874 calculate D2E/DX2 analytically ! ! A32 A(2,17,15) 106.6462 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 96.6843 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 111.5745 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.6873 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8557 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -59.7291 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -131.4791 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -2.0221 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 118.1046 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 178.1348 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -177.7654 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -45.2134 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 135.4818 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -174.5344 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 6.1608 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 66.0232 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -113.2816 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -57.1788 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,16) 57.7482 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,15) -173.4137 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,16) -58.4868 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,15) 64.9288 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,16) 179.8558 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -6.2329 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 173.3203 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 173.0529 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -7.394 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -1.1193 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,18) 179.3344 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 179.6625 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,18) 0.1163 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.2705 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -175.9453 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) -62.6885 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -125.2994 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 4.4849 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,16) 117.7417 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -0.0629 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,19) 179.8868 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 179.446 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,19) -0.6043 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -52.3277 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) 129.3175 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 178.1604 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) -0.1944 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,1) 62.7759 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,13) -115.5789 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,17) 63.5586 calculate D2E/DX2 analytically ! ! D48 D(6,5,16,17) -52.9815 calculate D2E/DX2 analytically ! ! D49 D(12,5,16,17) -175.6715 calculate D2E/DX2 analytically ! ! D50 D(5,16,17,2) -3.9229 calculate D2E/DX2 analytically ! ! D51 D(5,16,17,15) 106.962 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 0.474064 -0.345249 1.713720 2 6 0 0.301143 0.861413 0.850130 3 6 0 -1.101281 0.944924 0.305674 4 6 0 -1.590676 -0.357172 -0.215228 5 6 0 -0.493855 -1.423953 -0.208845 6 6 0 0.074189 -1.513440 1.185021 7 1 0 -1.427219 3.019481 0.681017 8 1 0 0.936353 -0.224866 2.686562 9 1 0 0.646655 1.795387 1.328201 10 6 0 -1.799739 2.083580 0.292090 11 6 0 -2.829588 -0.608679 -0.637660 12 1 0 -0.793382 -2.392974 -0.654874 13 1 0 0.153370 -2.480496 1.659142 14 1 0 -3.621280 0.128213 -0.642320 15 8 0 2.686920 0.234916 -0.219090 16 8 0 0.535259 -0.948060 -1.107232 17 16 0 1.329282 0.489623 -0.680325 18 1 0 -2.802152 2.162490 -0.104117 19 1 0 -3.146947 -1.572161 -1.012436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.475652 1.506719 0.000000 4 C 2.825621 2.489762 1.485362 0.000000 5 C 2.407640 2.641278 2.499055 1.530058 0.000000 6 C 1.343166 2.409064 2.863309 2.463621 1.507828 7 H 4.000345 2.770034 2.133285 3.497393 4.626784 8 H 1.083800 2.226203 3.344995 3.850164 3.444805 9 H 2.181910 1.104643 2.196390 3.467179 3.745320 10 C 3.618069 2.493754 1.335877 2.501670 3.776118 11 C 4.063558 3.765125 2.508108 1.332895 2.510817 12 H 3.377846 3.748875 3.486979 2.230125 1.107998 13 H 2.159885 3.441612 3.890955 3.326178 2.241552 14 H 4.748362 4.260328 2.813558 2.131047 3.518226 15 O 2.994841 2.688431 3.889724 4.318380 3.587378 16 O 2.885289 2.675867 2.873665 2.380003 1.446599 17 S 2.675792 1.880848 2.662166 3.075635 2.684752 18 H 4.508534 3.497689 2.131515 2.797985 4.266354 19 H 4.695632 4.613108 3.501126 2.129253 2.776080 6 7 8 9 10 6 C 0.000000 7 H 4.801627 0.000000 8 H 2.158326 4.487145 0.000000 9 H 3.361034 2.493633 2.451630 0.000000 10 C 4.153010 1.079790 4.306811 2.672345 0.000000 11 C 3.545798 4.107200 5.037864 4.661374 3.028743 12 H 2.216185 5.610795 4.342565 4.852696 4.684980 13 H 1.079933 5.805578 2.599330 4.316946 5.149200 14 H 4.437420 3.863232 5.654921 4.987754 2.831006 15 O 3.443056 5.048776 3.423258 2.998643 4.879445 16 O 2.405548 4.773943 3.882880 3.670182 4.074452 17 S 3.011152 3.981424 3.464220 2.491019 3.643771 18 H 4.842280 1.800364 5.240589 3.752408 1.080758 19 H 3.899741 5.187333 5.671959 5.586624 4.108674 11 12 13 14 15 11 C 0.000000 12 H 2.707423 0.000000 13 H 4.204406 2.501733 0.000000 14 H 1.081577 3.788608 5.133232 0.000000 15 O 5.596312 4.382718 4.161741 6.323282 0.000000 16 O 3.414363 2.014371 3.185439 4.318718 2.611105 17 S 4.301661 3.579904 3.959480 4.963882 1.456295 18 H 2.822197 5.009066 5.779404 2.258078 5.818821 19 H 1.081421 2.518104 4.342176 1.803677 6.158646 16 17 18 19 16 O 0.000000 17 S 1.696953 0.000000 18 H 4.671196 4.494357 0.000000 19 H 3.735924 4.939420 3.858957 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 0.541118 -0.127373 1.716508 2 6 0 0.334553 0.960018 0.713195 3 6 0 -1.070681 0.939923 0.169950 4 6 0 -1.526445 -0.428297 -0.185797 5 6 0 -0.401732 -1.457390 -0.055163 6 6 0 0.171278 -1.361352 1.336232 7 1 0 -1.450721 3.035570 0.291332 8 1 0 1.002003 0.122783 2.664996 9 1 0 0.656153 1.954015 1.072053 10 6 0 -1.799091 2.049831 0.021329 11 6 0 -2.759102 -0.761648 -0.567950 12 1 0 -0.676371 -2.481055 -0.378187 13 1 0 0.277005 -2.260958 1.924269 14 1 0 -3.570050 -0.051707 -0.658258 15 8 0 2.733944 0.270149 -0.284133 16 8 0 0.612608 -1.067986 -1.010218 17 16 0 1.369111 0.431231 -0.765880 18 1 0 -2.804035 2.053676 -0.376303 19 1 0 -3.051571 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264872651 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 endo\wrong diene\irc prod.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) = -0.340880979335E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9990 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=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062008 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909697 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838369 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269315 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 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 0.838194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845601 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818491 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850706 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840579 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.659602 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572709 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.062008 2 C -0.422856 3 C 0.090303 4 C -0.047431 5 C 0.161631 6 C -0.269315 7 H 0.161806 8 H 0.154399 9 H 0.181509 10 C -0.384550 11 C -0.320848 12 H 0.149294 13 H 0.169317 14 H 0.159421 15 O -0.659602 16 O -0.572709 17 S 1.187507 18 H 0.165137 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092391 2 C -0.241346 3 C 0.090303 4 C -0.047431 5 C 0.310925 6 C -0.099998 10 C -0.057606 11 C -0.002433 15 O -0.659602 16 O -0.572709 17 S 1.187507 APT charges: 1 1 C 0.005143 2 C -0.587319 3 C 0.227688 4 C -0.057781 5 C 0.368123 6 C -0.387702 7 H 0.210540 8 H 0.172483 9 H 0.174033 10 C -0.514758 11 C -0.411256 12 H 0.105456 13 H 0.204253 14 H 0.174688 15 O -0.775104 16 O -0.777550 17 S 1.476253 18 H 0.186285 19 H 0.206537 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177626 2 C -0.413285 3 C 0.227688 4 C -0.057781 5 C 0.473579 6 C -0.183448 10 C -0.117933 11 C -0.030031 15 O -0.775104 16 O -0.777550 17 S 1.476253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264872651D+02 E-N=-6.304227967663D+02 KE=-3.450288724498D+01 Exact polarizability: 118.140 7.060 107.593 5.891 8.024 57.159 Approx polarizability: 88.057 8.803 85.171 7.798 8.351 44.199 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 --- -0.6212 -0.2297 -0.1788 0.6648 0.9580 1.2883 Low frequencies --- 61.5195 114.7518 173.0967 Diagonal vibrational polarizability: 21.1069460 26.0207687 22.2791181 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 -- 61.5194 114.7518 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 0.03 0.16 -0.10 0.13 0.01 0.06 2 6 0.02 0.02 -0.03 -0.02 0.11 -0.15 -0.02 0.03 0.12 3 6 -0.01 0.01 0.05 -0.07 0.02 -0.03 -0.01 -0.02 0.09 4 6 0.03 0.02 -0.04 -0.02 0.00 -0.01 0.01 -0.03 0.10 5 6 -0.01 -0.01 0.09 0.03 0.06 -0.05 0.03 0.00 0.10 6 6 -0.02 0.06 0.09 0.09 0.13 -0.07 0.20 0.00 0.03 7 1 -0.11 -0.03 0.34 -0.28 -0.03 0.22 0.06 0.02 -0.28 8 1 0.04 0.11 0.00 0.03 0.21 -0.12 0.20 -0.01 0.03 9 1 0.05 0.03 -0.10 -0.04 0.14 -0.22 -0.06 0.03 0.14 10 6 -0.09 -0.01 0.26 -0.22 -0.05 0.19 0.06 -0.01 -0.18 11 6 0.10 0.06 -0.30 -0.02 -0.08 0.06 0.10 -0.02 -0.21 12 1 -0.03 -0.02 0.16 0.07 0.03 0.00 0.06 -0.01 0.12 13 1 -0.04 0.09 0.14 0.15 0.15 -0.05 0.35 -0.03 -0.03 14 1 0.13 0.08 -0.45 -0.06 -0.12 0.08 0.12 -0.03 -0.37 15 8 0.00 0.02 -0.10 -0.01 -0.31 0.26 -0.10 -0.25 -0.05 16 8 0.02 -0.10 0.09 -0.06 0.10 -0.13 -0.15 0.12 -0.05 17 16 -0.03 -0.05 -0.04 0.11 -0.03 -0.02 -0.10 0.08 0.04 18 1 -0.13 -0.02 0.36 -0.28 -0.13 0.36 0.11 -0.03 -0.30 19 1 0.13 0.07 -0.38 0.03 -0.10 0.09 0.17 -0.02 -0.30 4 5 6 A A A Frequencies -- 217.1313 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.11 -0.08 0.02 0.02 -0.06 0.02 0.03 2 6 0.00 -0.02 -0.06 -0.03 0.04 0.03 0.03 -0.03 -0.04 3 6 -0.01 -0.01 0.04 0.02 0.11 -0.03 0.00 -0.02 -0.01 4 6 -0.04 0.00 0.07 0.18 0.08 -0.10 -0.04 -0.01 0.02 5 6 -0.07 -0.04 0.06 0.14 -0.01 -0.09 -0.01 0.01 0.03 6 6 0.18 -0.04 -0.05 0.07 0.00 -0.06 -0.08 0.02 0.05 7 1 0.13 0.03 -0.12 0.20 0.11 0.26 0.41 0.03 0.10 8 1 0.47 -0.04 -0.23 -0.22 0.03 0.08 -0.15 0.06 0.07 9 1 0.05 -0.02 -0.10 0.08 0.01 0.03 0.05 -0.03 -0.06 10 6 0.06 0.03 -0.05 0.12 0.19 0.07 0.19 0.11 0.08 11 6 -0.03 0.10 -0.08 0.16 -0.06 0.11 0.04 -0.25 -0.04 12 1 -0.13 -0.03 0.10 0.01 0.00 -0.02 0.04 0.00 0.03 13 1 0.36 -0.05 -0.10 0.13 -0.01 -0.10 -0.20 0.04 0.10 14 1 0.04 0.17 -0.15 0.06 -0.16 0.22 -0.09 -0.42 -0.16 15 8 -0.11 0.29 0.34 -0.29 -0.11 0.15 0.01 0.05 0.02 16 8 -0.13 -0.05 -0.05 0.23 -0.23 -0.03 -0.12 0.09 -0.07 17 16 -0.03 -0.13 -0.05 -0.20 0.03 -0.06 0.02 -0.01 -0.03 18 1 0.06 0.07 -0.04 0.15 0.35 -0.01 0.16 0.34 0.16 19 1 -0.09 0.13 -0.13 0.23 -0.10 0.16 0.27 -0.33 0.01 7 8 9 A A A Frequencies -- 349.0634 362.3154 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 3 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 4 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 5 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 6 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 7 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 8 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 9 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 10 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 11 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 12 1 -0.09 0.05 -0.06 -0.21 0.10 0.00 0.09 -0.08 0.08 13 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 14 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 15 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 16 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 17 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 18 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 19 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 10 11 12 A A A Frequencies -- 445.7068 470.3733 529.7507 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 -0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 -0.04 -0.03 -0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 -0.14 -0.01 0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 4 6 -0.08 -0.03 0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 5 6 0.03 0.02 -0.02 0.02 0.04 -0.14 0.00 0.14 0.04 6 6 0.02 -0.04 -0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 7 1 0.24 0.09 -0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 8 1 -0.28 0.06 0.05 0.21 0.01 0.03 0.05 -0.03 0.17 9 1 0.02 -0.04 -0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 10 6 0.00 0.05 -0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 11 6 -0.02 0.03 -0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 12 1 0.03 0.04 -0.11 0.05 -0.01 0.01 0.05 0.12 0.04 13 1 0.06 -0.05 -0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 14 1 -0.06 0.01 0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 15 8 0.02 -0.03 0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 16 8 0.12 -0.03 0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 17 16 0.06 0.02 -0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 18 1 -0.08 0.09 0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 19 1 0.08 0.12 -0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 13 14 15 A A A Frequencies -- 560.0042 609.5824 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 -0.09 0.03 -0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 0.03 0.12 -0.01 -0.01 -0.06 -0.01 3 6 0.16 -0.02 -0.03 0.05 -0.02 0.03 0.01 0.02 -0.10 4 6 -0.10 0.06 -0.01 0.04 -0.02 0.01 0.03 0.02 -0.10 5 6 -0.11 0.07 -0.03 -0.07 -0.09 0.00 0.03 0.04 0.03 6 6 0.07 0.03 -0.10 0.00 -0.02 -0.07 0.03 -0.03 0.06 7 1 0.00 -0.01 -0.34 -0.14 -0.09 0.45 0.11 0.05 -0.29 8 1 -0.27 -0.02 0.17 -0.12 -0.02 -0.08 0.09 0.02 0.00 9 1 0.17 0.01 0.02 0.05 0.10 -0.01 -0.02 -0.06 0.00 10 6 0.05 -0.11 0.01 0.05 -0.04 0.01 -0.02 0.01 0.00 11 6 -0.08 -0.05 -0.03 0.04 -0.01 0.01 0.00 0.01 0.01 12 1 -0.19 0.08 0.00 0.00 -0.07 -0.11 0.07 0.03 0.02 13 1 0.32 -0.04 -0.26 0.22 0.02 -0.06 0.06 -0.05 0.01 14 1 -0.18 -0.19 -0.17 -0.05 -0.07 0.40 -0.15 -0.08 0.60 15 8 -0.03 0.00 0.03 -0.02 0.00 0.00 -0.02 0.00 -0.01 16 8 0.00 -0.06 0.08 -0.03 0.10 0.14 0.00 0.09 0.03 17 16 -0.01 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 18 1 -0.10 -0.37 0.36 0.23 0.00 -0.44 -0.17 -0.03 0.39 19 1 0.08 -0.13 0.07 0.15 0.06 -0.38 0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.4944 699.5869 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 4 6 0.01 -0.03 0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 5 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 6 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 7 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 8 1 0.11 -0.09 -0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 9 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 10 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 11 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 12 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 13 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 14 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 15 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 16 8 0.12 0.19 0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 17 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 18 1 -0.10 -0.02 0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 19 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 4 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 5 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 6 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 7 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 8 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 9 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 10 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 11 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 12 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 13 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 14 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 17 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 18 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 19 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3816 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 4 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 6 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 7 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 8 1 -0.16 -0.06 0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 9 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 10 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 11 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 12 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 13 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 14 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 19 1 -0.55 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1027.2300 1030.3092 1041.7787 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1032 35.1282 108.4676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.02 0.07 -0.04 -0.01 0.00 0.01 0.01 0.00 -0.01 3 6 -0.03 -0.01 0.00 -0.02 -0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 -0.05 0.01 0.01 0.00 -0.02 0.01 0.00 -0.05 5 6 0.29 0.11 -0.15 -0.01 0.00 0.00 0.02 0.01 0.01 6 6 -0.07 0.00 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 7 1 -0.14 0.06 0.06 -0.24 -0.08 0.60 0.07 0.03 -0.19 8 1 0.09 -0.07 -0.03 -0.02 0.00 0.01 0.01 -0.04 -0.01 9 1 -0.17 0.07 0.10 0.06 0.02 -0.10 -0.03 -0.02 0.08 10 6 0.03 0.03 -0.01 0.06 0.02 -0.15 -0.02 0.00 0.04 11 6 -0.03 0.07 -0.02 -0.01 -0.01 0.05 -0.04 -0.02 0.15 12 1 0.52 -0.07 0.03 -0.02 0.00 0.00 0.06 -0.03 0.11 13 1 0.13 -0.27 -0.45 -0.01 0.00 0.01 0.00 -0.01 -0.04 14 1 -0.20 -0.16 -0.04 0.06 0.04 -0.20 0.15 0.10 -0.63 15 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 17 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.11 0.05 -0.24 -0.09 0.61 0.07 0.03 -0.19 19 1 0.18 -0.06 0.15 0.05 0.04 -0.20 0.19 0.10 -0.62 28 29 30 A A A Frequencies -- 1069.4483 1076.7638 1086.2637 Red. masses -- 1.7458 4.2552 1.6084 Frc consts -- 1.1764 2.9068 1.1182 IR Inten -- 36.4397 180.4232 53.6607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 3 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 4 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 5 6 0.03 0.05 0.14 0.00 0.04 0.06 0.01 -0.01 -0.07 6 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 7 1 -0.02 -0.01 0.06 -0.10 0.08 -0.10 0.05 -0.05 0.08 8 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 9 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 10 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 11 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 12 1 0.24 -0.19 0.70 0.15 -0.01 0.04 0.00 0.06 -0.26 13 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 14 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 15 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 16 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 17 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 18 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 19 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4118 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1242 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 4 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 5 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 6 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 7 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 8 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 9 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 10 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 11 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 13 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 14 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 15 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 17 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 19 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.2812 1230.0017 1262.9239 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0859 8.1101 42.6329 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 4 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 5 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 6 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 7 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 8 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 9 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 10 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 11 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 12 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 13 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 14 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 15 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 17 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 19 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.2796 1313.6125 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9229 7.3896 18.6838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 3 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 4 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 5 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 6 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 7 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 8 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 9 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 10 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 12 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 13 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 14 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 15 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 19 1 -0.16 0.05 -0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 40 41 42 A A A Frequencies -- 1350.1956 1734.3113 1790.8076 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4849 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 0.07 0.09 0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 4 6 -0.01 -0.11 -0.02 0.01 -0.01 0.00 0.24 0.00 0.07 5 6 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 0.47 -0.17 0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 8 1 -0.01 -0.04 0.01 0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 0.06 -0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 10 6 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 11 6 -0.07 0.00 -0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 12 1 -0.15 0.06 -0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 13 1 0.00 0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 14 1 0.22 0.34 0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 15 8 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 -0.01 -0.01 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.37 -0.06 0.00 0.01 0.00 0.26 0.01 0.10 19 1 0.51 -0.21 0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 43 44 45 A A A Frequencies -- 1804.9758 2706.3468 2719.9505 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 8 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 9 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 10 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 11 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 13 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 19 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4582 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1014 70.6767 107.4333 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 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 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 0.00 -0.03 0.01 7 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 8 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 9 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 10 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 11 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 12 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 14 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 19 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2773.3575 2781.2634 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4929 145.1153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.03 0.01 -0.11 -0.32 -0.09 0.21 0.58 0.16 8 1 -0.16 -0.09 -0.34 0.01 0.01 0.02 0.02 0.01 0.05 9 1 -0.02 -0.06 -0.02 0.00 -0.01 0.00 0.01 0.04 0.01 10 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.03 -0.05 0.01 11 6 0.01 0.00 0.00 0.05 0.02 0.02 0.03 0.01 0.01 12 1 0.02 0.05 0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 13 1 -0.08 0.76 -0.49 0.01 -0.06 0.04 0.01 -0.06 0.04 14 1 -0.06 0.05 -0.01 -0.45 0.39 -0.05 -0.25 0.21 -0.03 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.01 0.29 0.00 0.12 -0.56 0.00 -0.22 19 1 -0.02 -0.07 -0.02 -0.17 -0.59 -0.15 -0.09 -0.31 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1083.810271841.480962089.15272 X 0.99940 -0.01031 0.03311 Y 0.01006 0.99992 0.00783 Z -0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857719 -105.591300 Total V=0 0.100061D+17 16.000265 36.841972 Vib (Bot) 0.221756D-59 -59.654125 -137.358699 Vib (Bot) 1 0.335611D+01 0.525836 1.210782 Vib (Bot) 2 0.178298D+01 0.251148 0.578289 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912076D+00 -0.039969 -0.092032 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203859 5.074573 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235176D+01 0.371394 0.855166 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005724 0.000017851 -0.000012760 2 6 -0.000003552 -0.000006627 0.000028420 3 6 -0.000000516 -0.000004657 -0.000006044 4 6 0.000001615 -0.000003748 -0.000004727 5 6 -0.000018951 0.000011565 0.000011751 6 6 0.000010282 -0.000009806 -0.000004535 7 1 0.000001414 0.000001915 -0.000000731 8 1 0.000003235 -0.000002481 0.000002365 9 1 0.000000446 -0.000000571 -0.000002494 10 6 -0.000006225 0.000001802 0.000005008 11 6 0.000006108 0.000001868 -0.000003719 12 1 -0.000001475 -0.000000648 -0.000002714 13 1 -0.000000700 0.000002431 -0.000000760 14 1 0.000000241 -0.000000734 0.000001841 15 8 -0.000022869 0.000004448 -0.000007276 16 8 0.000017051 0.000001947 -0.000000981 17 16 0.000019492 -0.000014833 -0.000003554 18 1 0.000000934 0.000001183 -0.000002395 19 1 -0.000000807 -0.000000903 0.000003303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028420 RMS 0.000008410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024402 RMS 0.000003849 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007201 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R5 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R6 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R9 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R10 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R11 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R12 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R13 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R14 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R15 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R16 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R17 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R18 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A3 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A4 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A5 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A6 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A7 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A8 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A9 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A10 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A11 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A12 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A13 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A14 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A15 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A16 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A17 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A18 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A19 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A20 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A21 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A22 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A23 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A24 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A25 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A26 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A29 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A31 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A32 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A33 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A34 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 D1 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D2 -3.13907 0.00000 0.00000 0.00007 0.00007 -3.13901 D3 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D4 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 D5 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D6 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D7 -0.00165 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D8 3.10904 0.00000 0.00000 -0.00002 -0.00002 3.10901 D9 -3.10259 0.00000 0.00000 0.00007 0.00007 -3.10252 D10 0.00809 0.00000 0.00000 0.00007 0.00007 0.00817 D11 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D12 2.36460 0.00000 0.00000 0.00008 0.00008 2.36468 D13 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D14 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D15 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D16 -1.97714 0.00000 0.00000 0.00001 0.00001 -1.97713 D17 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D18 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D19 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D20 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D21 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D22 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D23 -0.10878 0.00000 0.00000 0.00000 0.00000 -0.10879 D24 3.02501 0.00000 0.00000 -0.00008 -0.00008 3.02493 D25 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D26 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D27 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D28 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D29 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D30 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 D31 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D32 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D33 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D34 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D35 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D36 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D37 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D38 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D39 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D40 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D41 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D42 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D43 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D44 -0.00339 0.00000 0.00000 0.00005 0.00005 -0.00335 D45 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D46 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D47 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D48 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D49 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D50 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D51 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.228353D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8808 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0798 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0816 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0814 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4563 -DE/DX = 0.0 ! ! R20 R(16,17) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5908 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1861 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3623 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.3265 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6192 -DE/DX = 0.0 ! ! A8 A(3,2,17) 103.0452 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.3841 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6318 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.5186 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.8457 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6478 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4163 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3785 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.475 -DE/DX = 0.0 ! ! A18 A(4,5,16) 106.1415 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9652 -DE/DX = 0.0 ! ! A20 A(6,5,16) 109.0027 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.2986 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1134 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7454 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1182 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6929 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.4292 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5851 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.4164 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9984 -DE/DX = 0.0 ! ! A31 A(5,16,17) 117.0874 -DE/DX = 0.0 ! ! A32 A(2,17,15) 106.6462 -DE/DX = 0.0 ! ! A33 A(2,17,16) 96.6843 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.6873 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8557 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -59.7291 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -131.4791 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -2.0221 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 118.1046 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 178.1348 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -177.7654 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -45.2134 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 135.4818 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -174.5344 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 6.1608 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 66.0232 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -113.2816 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -57.1788 -DE/DX = 0.0 ! ! D18 D(1,2,17,16) 57.7482 -DE/DX = 0.0 ! ! D19 D(3,2,17,15) -173.4137 -DE/DX = 0.0 ! ! D20 D(3,2,17,16) -58.4868 -DE/DX = 0.0 ! ! D21 D(9,2,17,15) 64.9288 -DE/DX = 0.0 ! ! D22 D(9,2,17,16) 179.8558 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -6.2329 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 173.3203 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 173.0529 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -7.394 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -1.1193 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 179.3344 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.6625 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) 0.1163 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.2705 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -175.9453 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -62.6885 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -125.2994 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 4.4849 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) 117.7417 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -0.0629 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 179.8868 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 179.446 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -0.6043 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -52.3277 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 178.1604 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -0.1944 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 62.7759 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) -115.5789 -DE/DX = 0.0 ! ! D47 D(4,5,16,17) 63.5586 -DE/DX = 0.0 ! ! D48 D(6,5,16,17) -52.9815 -DE/DX = 0.0 ! ! D49 D(12,5,16,17) -175.6715 -DE/DX = 0.0 ! ! D50 D(5,16,17,2) -3.9229 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:42:08 2017.