Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9864. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\endo\exy_endo_produ ct_pm6.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 0.47919 -0.33949 1.71498 C 0.30423 0.86148 0.84423 C -0.49789 -1.4297 -0.19635 C 0.07254 -1.51008 1.19694 H 0.94635 -0.21349 2.68479 H 0.14992 -2.47376 1.67821 H -0.80166 -2.40165 -0.63325 H 0.65447 1.7979 1.31413 O 0.53347 -0.96669 -1.09902 O 2.68449 0.24282 -0.24395 S 1.31977 0.48178 -0.69265 C -1.5897 -0.35781 -0.2162 C -1.1022 0.9429 0.30983 C -1.80581 2.07847 0.31121 H -1.4339 3.01286 0.70445 H -2.812 2.1562 -0.07555 C -2.8223 -0.60254 -0.66098 H -3.60968 0.1388 -0.68043 H -3.13827 -1.56445 -1.04105 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(1,4) 1.3431 estimate D2E/DX2 ! ! R3 R(1,5) 1.0838 estimate D2E/DX2 ! ! R4 R(2,8) 1.1047 estimate D2E/DX2 ! ! R5 R(2,11) 1.8808 estimate D2E/DX2 ! ! R6 R(2,13) 1.5067 estimate D2E/DX2 ! ! R7 R(3,4) 1.5077 estimate D2E/DX2 ! ! R8 R(3,7) 1.1081 estimate D2E/DX2 ! ! R9 R(3,9) 1.4467 estimate D2E/DX2 ! ! R10 R(3,12) 1.5302 estimate D2E/DX2 ! ! R11 R(4,6) 1.08 estimate D2E/DX2 ! ! R12 R(9,11) 1.6975 estimate D2E/DX2 ! ! R13 R(10,11) 1.4563 estimate D2E/DX2 ! ! R14 R(12,13) 1.4853 estimate D2E/DX2 ! ! R15 R(12,17) 1.333 estimate D2E/DX2 ! ! R16 R(13,14) 1.3359 estimate D2E/DX2 ! ! R17 R(14,15) 1.0798 estimate D2E/DX2 ! ! R18 R(14,16) 1.0808 estimate D2E/DX2 ! ! R19 R(17,18) 1.0816 estimate D2E/DX2 ! ! R20 R(17,19) 1.0815 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1312 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.5977 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2356 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.3557 estimate D2E/DX2 ! ! A5 A(1,2,11) 104.524 estimate D2E/DX2 ! ! A6 A(1,2,13) 111.0716 estimate D2E/DX2 ! ! A7 A(8,2,11) 110.3359 estimate D2E/DX2 ! ! A8 A(8,2,13) 113.6407 estimate D2E/DX2 ! ! A9 A(11,2,13) 103.0088 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.9181 estimate D2E/DX2 ! ! A11 A(4,3,9) 108.9018 estimate D2E/DX2 ! ! A12 A(4,3,12) 108.6203 estimate D2E/DX2 ! ! A13 A(7,3,9) 103.306 estimate D2E/DX2 ! ! A14 A(7,3,12) 114.4392 estimate D2E/DX2 ! ! A15 A(9,3,12) 106.0453 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.1199 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.7418 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1115 estimate D2E/DX2 ! ! A19 A(3,9,11) 116.9981 estimate D2E/DX2 ! ! A20 A(2,11,9) 96.7632 estimate D2E/DX2 ! ! A21 A(2,11,10) 106.6992 estimate D2E/DX2 ! ! A22 A(9,11,10) 111.5816 estimate D2E/DX2 ! ! A23 A(3,12,13) 112.003 estimate D2E/DX2 ! ! A24 A(3,12,17) 122.3769 estimate D2E/DX2 ! ! A25 A(13,12,17) 125.6201 estimate D2E/DX2 ! ! A26 A(2,13,12) 112.6219 estimate D2E/DX2 ! ! A27 A(2,13,14) 122.4933 estimate D2E/DX2 ! ! A28 A(12,13,14) 124.8823 estimate D2E/DX2 ! ! A29 A(13,14,15) 123.6783 estimate D2E/DX2 ! ! A30 A(13,14,16) 123.4443 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.8759 estimate D2E/DX2 ! ! A32 A(12,17,18) 123.5917 estimate D2E/DX2 ! ! A33 A(12,17,19) 123.4153 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9929 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.9226 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -59.7301 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 50.6967 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -1.9749 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 118.2175 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -131.3556 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.193 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 178.2837 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -177.6007 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.4899 estimate D2E/DX2 ! ! D11 D(1,2,11,9) 57.1257 estimate D2E/DX2 ! ! D12 D(1,2,11,10) -57.8535 estimate D2E/DX2 ! ! D13 D(8,2,11,9) 179.318 estimate D2E/DX2 ! ! D14 D(8,2,11,10) 64.3387 estimate D2E/DX2 ! ! D15 D(13,2,11,9) -59.0444 estimate D2E/DX2 ! ! D16 D(13,2,11,10) -174.0236 estimate D2E/DX2 ! ! D17 D(1,2,13,12) -46.0791 estimate D2E/DX2 ! ! D18 D(1,2,13,14) 134.4751 estimate D2E/DX2 ! ! D19 D(8,2,13,12) -175.3083 estimate D2E/DX2 ! ! D20 D(8,2,13,14) 5.2458 estimate D2E/DX2 ! ! D21 D(11,2,13,12) 65.3193 estimate D2E/DX2 ! ! D22 D(11,2,13,14) -114.1265 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 178.0905 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -0.1357 estimate D2E/DX2 ! ! D25 D(9,3,4,1) 62.7933 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -115.4329 estimate D2E/DX2 ! ! D27 D(12,3,4,1) -52.2725 estimate D2E/DX2 ! ! D28 D(12,3,4,6) 129.5013 estimate D2E/DX2 ! ! D29 D(4,3,9,11) -53.7843 estimate D2E/DX2 ! ! D30 D(7,3,9,11) -176.3729 estimate D2E/DX2 ! ! D31 D(12,3,9,11) 62.9372 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 53.3567 estimate D2E/DX2 ! ! D33 D(4,3,12,17) -126.6213 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -176.7419 estimate D2E/DX2 ! ! D35 D(7,3,12,17) 3.2802 estimate D2E/DX2 ! ! D36 D(9,3,12,13) -63.5539 estimate D2E/DX2 ! ! D37 D(9,3,12,17) 116.4682 estimate D2E/DX2 ! ! D38 D(3,9,11,2) -2.9611 estimate D2E/DX2 ! ! D39 D(3,9,11,10) 108.0216 estimate D2E/DX2 ! ! D40 D(3,12,13,2) -4.9878 estimate D2E/DX2 ! ! D41 D(3,12,13,14) 174.4424 estimate D2E/DX2 ! ! D42 D(17,12,13,2) 174.9893 estimate D2E/DX2 ! ! D43 D(17,12,13,14) -5.5805 estimate D2E/DX2 ! ! D44 D(3,12,17,18) 179.762 estimate D2E/DX2 ! ! D45 D(3,12,17,19) -0.2919 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -0.2128 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 179.7332 estimate D2E/DX2 ! ! D48 D(2,13,14,15) -1.001 estimate D2E/DX2 ! ! D49 D(2,13,14,16) 179.4686 estimate D2E/DX2 ! ! D50 D(12,13,14,15) 179.6226 estimate D2E/DX2 ! ! D51 D(12,13,14,16) 0.0921 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 0.479187 -0.339485 1.714981 2 6 0 0.304227 0.861481 0.844225 3 6 0 -0.497892 -1.429697 -0.196349 4 6 0 0.072540 -1.510077 1.196941 5 1 0 0.946350 -0.213494 2.684791 6 1 0 0.149915 -2.473763 1.678213 7 1 0 -0.801661 -2.401648 -0.633245 8 1 0 0.654467 1.797903 1.314131 9 8 0 0.533467 -0.966692 -1.099015 10 8 0 2.684491 0.242823 -0.243954 11 16 0 1.319772 0.481777 -0.692652 12 6 0 -1.589703 -0.357812 -0.216195 13 6 0 -1.102203 0.942897 0.309833 14 6 0 -1.805809 2.078471 0.311209 15 1 0 -1.433898 3.012857 0.704452 16 1 0 -2.811996 2.156203 -0.075545 17 6 0 -2.822299 -0.602538 -0.660983 18 1 0 -3.609677 0.138801 -0.680431 19 1 0 -3.138270 -1.564450 -1.041051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493702 0.000000 3 C 2.407577 2.641152 0.000000 4 C 1.343135 2.408812 1.507684 0.000000 5 H 1.083811 2.226112 3.444699 2.158326 0.000000 6 H 2.159841 3.441395 2.241364 1.079954 2.599293 7 H 3.377463 3.748855 1.108081 2.215560 4.341995 8 H 2.181704 1.104702 3.745248 3.360819 2.451453 9 O 2.883558 2.677863 1.446679 2.403983 3.880073 10 O 3.006638 2.689336 3.595435 3.459931 3.436118 11 S 2.679133 1.880824 2.684018 3.015565 3.468424 12 C 2.830209 2.489606 1.530158 2.467330 3.855919 13 C 2.473811 1.506734 2.500123 2.860780 3.342789 14 C 3.610858 2.493476 3.778294 4.146130 4.296670 15 H 3.989895 2.769302 4.628589 4.792581 4.471763 16 H 4.501814 3.497589 4.269467 4.835429 5.230687 17 C 4.076053 3.766187 2.510567 3.557471 5.054530 18 H 4.762937 4.262099 3.518199 4.449949 5.675052 19 H 4.709803 4.614130 2.775478 3.914188 5.691318 6 7 8 9 10 6 H 0.000000 7 H 2.500707 0.000000 8 H 4.316742 4.852712 0.000000 9 O 3.182981 2.014599 3.671635 0.000000 10 O 4.183138 4.392952 2.994478 2.611697 0.000000 11 S 3.965449 3.580244 2.490381 1.697489 1.456326 12 C 3.330511 2.229844 3.467752 2.378646 4.316279 13 C 3.887651 3.487937 2.196711 2.882152 3.890480 14 C 5.139688 4.687406 2.671615 4.090717 4.882684 15 H 5.793071 5.613022 2.491805 4.791642 5.053087 16 H 5.769330 5.012632 3.751792 4.689572 5.822435 17 C 4.219879 2.705650 4.663807 3.403769 5.586885 18 H 5.150070 3.786959 4.991375 4.308476 6.310141 19 H 4.362729 2.515342 5.589021 3.720528 6.148670 11 12 13 14 15 11 S 0.000000 12 C 3.065447 0.000000 13 C 2.661498 1.485330 0.000000 14 C 3.650538 2.502065 1.335886 0.000000 15 H 3.992614 3.497610 2.133185 1.079831 0.000000 16 H 4.500670 2.798938 2.131671 1.080756 1.800390 17 C 4.281763 1.333049 2.507904 3.027576 4.106477 18 H 4.941381 2.131299 2.813293 2.828358 3.861621 19 H 4.917577 2.129418 3.501035 4.107911 5.186849 16 17 18 19 16 H 0.000000 17 C 2.820194 0.000000 18 H 2.252131 1.081631 0.000000 19 H 3.857709 1.081464 1.803700 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 0.543954 -0.103505 1.721324 2 6 0 0.335002 0.968495 0.702353 3 6 0 -0.399856 -1.460643 -0.029055 4 6 0 0.171661 -1.342722 1.361115 5 1 0 1.006588 0.160908 2.665094 6 1 0 0.276494 -2.233011 1.963357 7 1 0 -0.675110 -2.489480 -0.334948 8 1 0 0.657711 1.967749 1.045453 9 8 0 0.618346 -1.089519 -0.987394 10 8 0 2.732922 0.282225 -0.303400 11 16 0 1.362193 0.421486 -0.775198 12 6 0 -1.522158 -0.432258 -0.184767 13 6 0 -1.072809 0.939279 0.166198 14 6 0 -1.808923 2.044699 0.022065 15 1 0 -1.464439 3.032587 0.289352 16 1 0 -2.816658 2.042532 -0.368446 17 6 0 -2.746852 -0.768064 -0.590206 18 1 0 -3.555300 -0.058482 -0.703475 19 1 0 -3.034634 -1.779912 -0.841021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586272 0.9800127 0.8654224 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 351.1735239339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340755856773E-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 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -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 4.422857 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838075 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269169 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845670 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830762 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850792 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818447 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572909 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659112 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812810 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048512 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909952 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384126 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838126 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834982 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319982 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840688 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840985 Mulliken charges: 1 1 C -0.062045 2 C -0.422857 3 C 0.161925 4 C -0.269169 5 H 0.154330 6 H 0.169238 7 H 0.149208 8 H 0.181553 9 O -0.572909 10 O -0.659112 11 S 1.187190 12 C -0.048512 13 C 0.090048 14 C -0.384126 15 H 0.161874 16 H 0.165018 17 C -0.319982 18 H 0.159312 19 H 0.159015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092285 2 C -0.241304 3 C 0.311133 4 C -0.099931 9 O -0.572909 10 O -0.659112 11 S 1.187190 12 C -0.048512 13 C 0.090048 14 C -0.057233 17 C -0.001655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6799 Y= 1.0856 Z= 0.5268 Tot= 3.8727 N-N= 3.511735239339D+02 E-N=-6.303173094550D+02 KE=-3.450136911725D+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 -0.000004613 0.000003853 -0.000029023 2 6 0.000000501 0.000017937 -0.000030325 3 6 0.000001457 0.000035065 -0.000050784 4 6 0.000027040 0.000024401 -0.000040983 5 1 -0.000000537 0.000000676 -0.000002571 6 1 0.000004060 0.000004907 -0.000006439 7 1 0.000003400 0.000006340 -0.000004454 8 1 -0.000002646 -0.000000360 -0.000003762 9 8 -0.000016108 0.000100248 -0.000047499 10 8 -0.000183423 -0.000085920 0.000052650 11 16 0.000238255 -0.000029003 0.000089133 12 6 -0.000120487 -0.000035030 -0.000029790 13 6 -0.000028710 0.000005967 -0.000028836 14 6 -0.000015996 -0.000009778 -0.000040870 15 1 -0.000003600 -0.000001597 -0.000006507 16 1 0.000006786 -0.000003293 0.000000105 17 6 0.000065963 -0.000020588 0.000144886 18 1 0.000021420 -0.000018032 0.000017757 19 1 0.000007239 0.000004208 0.000017309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238255 RMS 0.000055997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150135 RMS 0.000049907 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 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33167 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=-1.07939804D-05 EMin= 8.47239272D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00593685 RMS(Int)= 0.00001371 Iteration 2 RMS(Cart)= 0.00002006 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 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R5 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R6 2.84732 0.00006 0.00000 0.00035 0.00035 2.84767 R7 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R8 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R9 2.73383 0.00002 0.00000 0.00013 0.00013 2.73395 R10 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R11 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R12 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 R13 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R14 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R15 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R16 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R17 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R18 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R19 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R20 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 A1 2.02687 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 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A5 1.82429 -0.00010 0.00000 -0.00165 -0.00165 1.82264 A6 1.93856 -0.00002 0.00000 0.00029 0.00029 1.93885 A7 1.92572 0.00000 0.00000 -0.00011 -0.00011 1.92561 A8 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A9 1.79784 0.00010 0.00000 0.00123 0.00123 1.79907 A10 2.00570 0.00001 0.00000 0.00018 0.00018 2.00588 A11 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A12 1.89578 -0.00005 0.00000 -0.00107 -0.00107 1.89471 A13 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A14 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A15 1.85084 0.00012 0.00000 0.00087 0.00086 1.85170 A16 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A17 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A18 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A19 2.04200 -0.00004 0.00000 0.00016 0.00015 2.04215 A20 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A21 1.86225 -0.00009 0.00000 -0.00074 -0.00074 1.86151 A22 1.94747 -0.00002 0.00000 -0.00112 -0.00111 1.94635 A23 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A24 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A25 2.19248 0.00002 0.00000 0.00028 0.00029 2.19277 A26 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A27 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A28 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A29 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A30 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15447 A31 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A32 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A33 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A34 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 D1 -3.14024 0.00003 0.00000 0.00208 0.00209 -3.13816 D2 -1.04249 -0.00003 0.00000 0.00095 0.00095 -1.04154 D3 0.88483 0.00003 0.00000 0.00165 0.00165 0.88647 D4 -0.03447 0.00002 0.00000 -0.00029 -0.00029 -0.03476 D5 2.06329 -0.00004 0.00000 -0.00143 -0.00143 2.06186 D6 -2.29259 0.00002 0.00000 -0.00073 -0.00073 -2.29332 D7 0.00337 -0.00002 0.00000 -0.00412 -0.00412 -0.00075 D8 3.11164 0.00000 0.00000 -0.00165 -0.00165 3.10999 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 0.99703 0.00007 0.00000 0.00521 0.00520 1.00224 D12 -1.00973 0.00010 0.00000 0.00673 0.00673 -1.00300 D13 3.12969 0.00002 0.00000 0.00431 0.00431 3.13400 D14 1.12292 0.00005 0.00000 0.00584 0.00584 1.12876 D15 -1.03052 0.00009 0.00000 0.00503 0.00503 -1.02549 D16 -3.03729 0.00012 0.00000 0.00655 0.00656 -3.03073 D17 -0.80423 0.00003 0.00000 0.00502 0.00502 -0.79921 D18 2.34703 0.00002 0.00000 0.00259 0.00259 2.34962 D19 -3.05971 0.00004 0.00000 0.00454 0.00454 -3.05517 D20 0.09156 0.00002 0.00000 0.00211 0.00211 0.09367 D21 1.14004 -0.00003 0.00000 0.00387 0.00387 1.14391 D22 -1.99188 -0.00005 0.00000 0.00144 0.00144 -1.99044 D23 3.10827 0.00003 0.00000 0.00213 0.00213 3.11039 D24 -0.00237 0.00001 0.00000 -0.00017 -0.00017 -0.00254 D25 1.09595 0.00006 0.00000 0.00172 0.00172 1.09767 D26 -2.01468 0.00004 0.00000 -0.00058 -0.00058 -2.01527 D27 -0.91233 -0.00002 0.00000 0.00118 0.00118 -0.91114 D28 2.26022 -0.00004 0.00000 -0.00112 -0.00111 2.25911 D29 -0.93871 0.00003 0.00000 0.00597 0.00597 -0.93274 D30 -3.07829 0.00005 0.00000 0.00560 0.00559 -3.07269 D31 1.09846 0.00000 0.00000 0.00526 0.00526 1.10372 D32 0.93125 0.00006 0.00000 0.00550 0.00550 0.93675 D33 -2.20996 0.00007 0.00000 0.00768 0.00768 -2.20228 D34 -3.08473 0.00002 0.00000 0.00473 0.00473 -3.08000 D35 0.05725 0.00003 0.00000 0.00691 0.00691 0.06416 D36 -1.10922 0.00010 0.00000 0.00539 0.00539 -1.10383 D37 2.03275 0.00010 0.00000 0.00757 0.00757 2.04032 D38 -0.05168 -0.00006 0.00000 -0.00779 -0.00779 -0.05947 D39 1.88533 -0.00015 0.00000 -0.00907 -0.00907 1.87626 D40 -0.08705 -0.00007 0.00000 -0.00787 -0.00787 -0.09492 D41 3.04460 -0.00005 0.00000 -0.00537 -0.00537 3.03922 D42 3.05414 -0.00008 0.00000 -0.01013 -0.01013 3.04401 D43 -0.09740 -0.00006 0.00000 -0.00763 -0.00763 -0.10503 D44 3.13744 -0.00002 0.00000 -0.00168 -0.00168 3.13576 D45 -0.00510 0.00001 0.00000 -0.00088 -0.00088 -0.00597 D46 -0.00371 -0.00001 0.00000 0.00080 0.00080 -0.00291 D47 3.13694 0.00001 0.00000 0.00161 0.00161 3.13854 D48 -0.01747 0.00001 0.00000 0.00149 0.00149 -0.01598 D49 3.13232 0.00001 0.00000 0.00132 0.00132 3.13364 D50 3.13500 -0.00001 0.00000 -0.00125 -0.00125 3.13376 D51 0.00161 -0.00001 0.00000 -0.00142 -0.00141 0.00019 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023080 0.001800 NO RMS Displacement 0.005935 0.001200 NO Predicted change in Energy=-5.403011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476880 -0.340144 1.714116 2 6 0 0.303510 0.862155 0.844916 3 6 0 -0.496435 -1.427255 -0.200921 4 6 0 0.073881 -1.510337 1.192242 5 1 0 0.942170 -0.215636 2.685013 6 1 0 0.152060 -2.475039 1.671321 7 1 0 -0.799180 -2.398384 -0.640329 8 1 0 0.652470 1.797978 1.316953 9 8 0 0.534306 -0.960493 -1.102463 10 8 0 2.685516 0.235523 -0.232394 11 16 0 1.324786 0.483340 -0.688084 12 6 0 -1.589865 -0.357293 -0.216460 13 6 0 -1.101685 0.944133 0.306852 14 6 0 -1.804781 2.080017 0.305540 15 1 0 -1.433015 3.014863 0.697804 16 1 0 -2.810360 2.157583 -0.082799 17 6 0 -2.824592 -0.604741 -0.653379 18 1 0 -3.613551 0.134960 -0.668218 19 1 0 -3.141106 -1.567672 -1.030353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493682 0.000000 3 C 2.407596 2.641039 0.000000 4 C 1.343173 2.408751 1.507669 0.000000 5 H 1.083807 2.226090 3.444738 2.158366 0.000000 6 H 2.159888 3.441329 2.241358 1.079944 2.599374 7 H 3.377587 3.748732 1.108073 2.215667 4.342188 8 H 2.181773 1.104697 3.745137 3.360843 2.451563 9 O 2.884658 2.677237 1.446746 2.404161 3.881513 10 O 2.999727 2.688348 3.590353 3.449384 3.428420 11 S 2.677244 1.880584 2.684128 3.012497 3.465942 12 C 2.828224 2.489667 1.529918 2.466171 3.853546 13 C 2.474192 1.506920 2.499528 2.861869 3.343361 14 C 3.612096 2.493793 3.777463 4.148041 4.298564 15 H 3.992075 2.769714 4.627883 4.795064 4.475113 16 H 4.502609 3.497853 4.268403 4.837169 5.232058 17 C 4.071212 3.765860 2.510291 3.553529 5.048244 18 H 4.757401 4.261661 3.517854 4.445837 5.667599 19 H 4.704121 4.613683 2.775240 3.908881 5.683757 6 7 8 9 10 6 H 0.000000 7 H 2.500892 0.000000 8 H 4.316788 4.852597 0.000000 9 O 3.183369 2.014766 3.671063 0.000000 10 O 4.170092 4.387138 2.995833 2.610590 0.000000 11 S 3.961575 3.580201 2.490071 1.697416 1.456246 12 C 3.329094 2.229551 3.467652 2.379276 4.316313 13 C 3.889008 3.487274 2.196911 2.879277 3.890476 14 C 5.142287 4.686360 2.672187 4.086380 4.884085 15 H 5.796484 5.612093 2.492669 4.786938 5.054927 16 H 5.771833 5.011239 3.752307 4.684966 5.824203 17 C 4.214582 2.705479 4.663178 3.407409 5.589683 18 H 5.144450 3.786726 4.990538 4.311996 6.314927 19 H 4.355146 2.515316 5.588261 3.725925 6.151241 11 12 13 14 15 11 S 0.000000 12 C 3.069899 0.000000 13 C 2.662703 1.485222 0.000000 14 C 3.651144 2.501830 1.335881 0.000000 15 H 3.991837 3.497416 2.133201 1.079824 0.000000 16 H 4.502098 2.798585 2.131632 1.080746 1.800375 17 C 4.289809 1.332922 2.507880 3.027783 4.106546 18 H 4.950650 2.131128 2.813359 2.828975 3.861942 19 H 4.926255 2.129269 3.500931 4.108042 5.186881 16 17 18 19 16 H 0.000000 17 C 2.820674 0.000000 18 H 2.253627 1.081589 0.000000 19 H 3.858080 1.081446 1.803692 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 0.542856 -0.106291 1.719048 2 6 0 0.334027 0.968161 0.702666 3 6 0 -0.399183 -1.459308 -0.035497 4 6 0 0.173970 -1.345242 1.354305 5 1 0 1.004766 0.155966 2.663769 6 1 0 0.280525 -2.237323 1.953567 7 1 0 -0.673634 -2.487397 -0.344585 8 1 0 0.655720 1.966804 1.048470 9 8 0 0.617058 -1.083290 -0.994109 10 8 0 2.732817 0.276766 -0.294830 11 16 0 1.365214 0.424212 -0.772926 12 6 0 -1.523412 -0.432376 -0.184386 13 6 0 -1.073216 0.939302 0.164481 14 6 0 -1.809196 2.044698 0.019537 15 1 0 -1.464715 3.032731 0.286266 16 1 0 -2.816794 2.042357 -0.371299 17 6 0 -2.750588 -0.769771 -0.580470 18 1 0 -3.560828 -0.061301 -0.687324 19 1 0 -3.039012 -1.782069 -0.828646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619901 0.9798693 0.8647313 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 351.2048885037 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\endo\exy_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000768 0.000006 0.000021 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340830334288E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 0.000142372 -0.000107019 -0.000027739 2 6 -0.000125444 0.000119264 -0.000091340 3 6 0.000149483 -0.000106665 -0.000101195 4 6 -0.000156392 0.000045314 0.000129222 5 1 -0.000021445 -0.000002351 0.000011655 6 1 0.000024542 0.000000425 -0.000006576 7 1 0.000030579 -0.000001550 -0.000018149 8 1 -0.000044128 0.000005509 0.000004782 9 8 -0.000080673 0.000112528 -0.000025280 10 8 0.000023918 -0.000015632 0.000029824 11 16 0.000058108 -0.000092163 -0.000024635 12 6 0.000008246 0.000040570 -0.000109890 13 6 0.000014880 0.000026538 0.000233429 14 6 0.000040902 0.000013342 -0.000062885 15 1 0.000000166 0.000000050 -0.000013033 16 1 0.000009120 0.000000268 -0.000021563 17 6 -0.000077915 -0.000041784 0.000110373 18 1 0.000002108 -0.000001960 -0.000001853 19 1 0.000001574 0.000005315 -0.000015145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233429 RMS 0.000071632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087535 RMS 0.000028900 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= -7.45D-06 DEPred=-5.40D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.0454D-01 9.8134D-02 Trust test= 1.38D+00 RLast= 3.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00405 0.01176 0.01320 0.01451 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10618 0.11728 0.12417 Eigenvalues --- 0.14081 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18169 0.20772 0.21707 Eigenvalues --- 0.24998 0.25032 0.28140 0.29059 0.30020 Eigenvalues --- 0.31329 0.32310 0.32805 0.33168 0.34250 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59147 Eigenvalues --- 0.93458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.55058764D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61135 -0.61135 Iteration 1 RMS(Cart)= 0.00701984 RMS(Int)= 0.00001514 Iteration 2 RMS(Cart)= 0.00002372 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 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 0.00001 0.00005 2.53828 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.08758 -0.00001 -0.00001 -0.00003 -0.00004 2.08754 R5 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R6 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R7 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R8 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R9 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R10 2.89113 0.00008 -0.00028 0.00031 0.00003 2.89115 R11 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R12 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 R13 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R14 2.80666 0.00006 -0.00013 0.00031 0.00019 2.80685 R15 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R16 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R17 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R18 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R19 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R20 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 A1 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 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 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A5 1.82264 -0.00004 -0.00101 -0.00084 -0.00185 1.82079 A6 1.93885 0.00000 0.00018 0.00039 0.00057 1.93942 A7 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A8 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A9 1.79907 0.00004 0.00075 0.00039 0.00114 1.80021 A10 2.00588 0.00001 0.00011 0.00022 0.00033 2.00621 A11 1.90085 0.00002 0.00010 0.00106 0.00115 1.90201 A12 1.89471 -0.00006 -0.00066 -0.00127 -0.00193 1.89278 A13 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A14 1.99723 0.00002 -0.00006 0.00037 0.00031 1.99755 A15 1.85170 0.00001 0.00053 -0.00002 0.00050 1.85221 A16 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A17 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A18 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A19 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 A20 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A21 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A22 1.94635 0.00001 -0.00068 0.00019 -0.00049 1.94586 A23 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95397 A24 2.13595 0.00000 0.00004 0.00018 0.00022 2.13617 A25 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A26 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A27 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A28 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A29 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A30 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A31 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A32 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A33 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A34 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 D1 -3.13816 -0.00001 0.00127 -0.00147 -0.00020 -3.13835 D2 -1.04154 -0.00002 0.00058 -0.00157 -0.00099 -1.04253 D3 0.88647 0.00001 0.00101 -0.00139 -0.00038 0.88609 D4 -0.03476 0.00001 -0.00018 0.00015 -0.00003 -0.03480 D5 2.06186 0.00001 -0.00087 0.00004 -0.00083 2.06103 D6 -2.29332 0.00003 -0.00045 0.00023 -0.00022 -2.29355 D7 -0.00075 0.00004 -0.00252 0.00163 -0.00089 -0.00164 D8 3.10999 0.00000 -0.00101 -0.00029 -0.00130 3.10869 D9 -3.10128 0.00002 -0.00096 -0.00011 -0.00106 -3.10235 D10 0.00946 -0.00002 0.00056 -0.00203 -0.00148 0.00798 D11 1.00224 0.00003 0.00318 0.00201 0.00519 1.00743 D12 -1.00300 0.00001 0.00412 0.00189 0.00601 -0.99700 D13 3.13400 0.00003 0.00264 0.00194 0.00457 3.13857 D14 1.12876 0.00001 0.00357 0.00182 0.00539 1.13415 D15 -1.02549 0.00003 0.00307 0.00175 0.00482 -1.02067 D16 -3.03073 0.00001 0.00401 0.00163 0.00564 -3.02509 D17 -0.79921 0.00000 0.00307 0.00204 0.00511 -0.79410 D18 2.34962 0.00004 0.00158 0.00584 0.00742 2.35704 D19 -3.05517 0.00000 0.00277 0.00174 0.00452 -3.05065 D20 0.09367 0.00004 0.00129 0.00554 0.00683 0.10049 D21 1.14391 -0.00003 0.00237 0.00143 0.00379 1.14770 D22 -1.99044 0.00001 0.00088 0.00523 0.00610 -1.98434 D23 3.11039 -0.00002 0.00130 -0.00155 -0.00025 3.11014 D24 -0.00254 0.00002 -0.00011 0.00024 0.00013 -0.00241 D25 1.09767 -0.00004 0.00105 -0.00212 -0.00108 1.09659 D26 -2.01527 0.00000 -0.00036 -0.00033 -0.00069 -2.01596 D27 -0.91114 -0.00003 0.00072 -0.00198 -0.00125 -0.91239 D28 2.25911 0.00000 -0.00068 -0.00019 -0.00087 2.25824 D29 -0.93274 0.00005 0.00365 0.00290 0.00655 -0.92619 D30 -3.07269 0.00003 0.00342 0.00224 0.00565 -3.06704 D31 1.10372 0.00000 0.00321 0.00193 0.00514 1.10886 D32 0.93675 0.00004 0.00336 0.00262 0.00598 0.94274 D33 -2.20228 0.00005 0.00469 0.00513 0.00982 -2.19246 D34 -3.08000 0.00002 0.00289 0.00211 0.00501 -3.07499 D35 0.06416 0.00003 0.00422 0.00462 0.00885 0.07300 D36 -1.10383 0.00003 0.00330 0.00202 0.00533 -1.09850 D37 2.04032 0.00004 0.00463 0.00453 0.00917 2.04949 D38 -0.05947 -0.00005 -0.00476 -0.00295 -0.00771 -0.06718 D39 1.87626 -0.00005 -0.00555 -0.00292 -0.00847 1.86779 D40 -0.09492 -0.00002 -0.00481 -0.00278 -0.00759 -0.10251 D41 3.03922 -0.00006 -0.00328 -0.00668 -0.00997 3.02926 D42 3.04401 -0.00003 -0.00619 -0.00539 -0.01158 3.03243 D43 -0.10503 -0.00007 -0.00467 -0.00929 -0.01395 -0.11898 D44 3.13576 0.00000 -0.00103 -0.00125 -0.00228 3.13348 D45 -0.00597 -0.00002 -0.00054 -0.00225 -0.00278 -0.00875 D46 -0.00291 0.00001 0.00049 0.00161 0.00210 -0.00080 D47 3.13854 -0.00001 0.00098 0.00062 0.00160 3.14014 D48 -0.01598 -0.00001 0.00091 -0.00161 -0.00070 -0.01669 D49 3.13364 -0.00004 0.00081 -0.00319 -0.00239 3.13125 D50 3.13376 0.00003 -0.00076 0.00266 0.00189 3.13565 D51 0.00019 0.00000 -0.00086 0.00108 0.00021 0.00041 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028992 0.001800 NO RMS Displacement 0.007018 0.001200 NO Predicted change in Energy=-3.313832D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475176 -0.342112 1.713457 2 6 0 0.302185 0.862487 0.846953 3 6 0 -0.494644 -1.424863 -0.205997 4 6 0 0.074308 -1.511327 1.187696 5 1 0 0.938382 -0.219748 2.685623 6 1 0 0.153598 -2.477346 1.663913 7 1 0 -0.795487 -2.394939 -0.649015 8 1 0 0.649035 1.797615 1.321865 9 8 0 0.535012 -0.952748 -1.106060 10 8 0 2.686425 0.231034 -0.221590 11 16 0 1.329010 0.486425 -0.682951 12 6 0 -1.590254 -0.357049 -0.216284 13 6 0 -1.101683 0.944893 0.305659 14 6 0 -1.802666 2.082030 0.298220 15 1 0 -1.430326 3.017688 0.687959 16 1 0 -2.806489 2.160215 -0.094499 17 6 0 -2.827627 -0.607609 -0.643900 18 1 0 -3.618473 0.130137 -0.652876 19 1 0 -3.144476 -1.571225 -1.018816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493926 0.000000 3 C 2.407738 2.641138 0.000000 4 C 1.343199 2.408947 1.507834 0.000000 5 H 1.083808 2.226362 3.444900 2.158376 0.000000 6 H 2.159882 3.441509 2.241541 1.079936 2.599331 7 H 3.377863 3.748817 1.108070 2.216037 4.342530 8 H 2.182202 1.104677 3.745227 3.361162 2.452206 9 O 2.885504 2.676480 1.446788 2.405322 3.882893 10 O 2.993747 2.687958 3.586285 3.441666 3.422097 11 S 2.675495 1.880531 2.684440 3.010749 3.463894 12 C 2.826681 2.489793 1.529932 2.464607 3.851483 13 C 2.474826 1.506863 2.499206 2.862510 3.344023 14 C 3.614959 2.493751 3.776699 4.150472 4.302468 15 H 3.996354 2.769796 4.627193 4.798505 4.481344 16 H 4.505516 3.497754 4.267299 4.839756 5.236160 17 C 4.066464 3.765574 2.510472 3.548616 5.041725 18 H 4.751896 4.261148 3.517958 4.440579 5.659764 19 H 4.698714 4.613406 2.775555 3.902929 5.676186 6 7 8 9 10 6 H 0.000000 7 H 2.501438 0.000000 8 H 4.317146 4.852682 0.000000 9 O 3.184750 2.014704 3.670466 0.000000 10 O 4.160007 4.382024 2.997897 2.610021 0.000000 11 S 3.958952 3.580070 2.490155 1.697255 1.456247 12 C 3.327435 2.229777 3.467405 2.379772 4.316927 13 C 3.890026 3.487067 2.196548 2.876241 3.890675 14 C 5.145872 4.685608 2.672000 4.080027 4.883476 15 H 5.801440 5.611333 2.492822 4.779688 5.053748 16 H 5.775907 5.010095 3.752095 4.677544 5.823229 17 C 4.208280 2.706320 4.662244 3.411752 5.593428 18 H 5.137606 3.787515 4.989159 4.316184 6.320437 19 H 4.346882 2.516546 5.587361 3.732124 6.154926 11 12 13 14 15 11 S 0.000000 12 C 3.074301 0.000000 13 C 2.663796 1.485321 0.000000 14 C 3.649116 2.501788 1.335857 0.000000 15 H 3.987558 3.497440 2.133223 1.079810 0.000000 16 H 4.500022 2.798335 2.131548 1.080741 1.800368 17 C 4.298380 1.332939 2.508148 3.028579 4.107198 18 H 4.960386 2.131111 2.813689 2.830481 3.863130 19 H 4.935464 2.129292 3.501155 4.108687 5.187438 16 17 18 19 16 H 0.000000 17 C 2.821903 0.000000 18 H 2.256617 1.081567 0.000000 19 H 3.859047 1.081440 1.803668 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 0.542187 -0.114651 1.716844 2 6 0 0.333612 0.965489 0.706098 3 6 0 -0.399559 -1.457979 -0.045480 4 6 0 0.173876 -1.351689 1.345001 5 1 0 1.003299 0.142490 2.663361 6 1 0 0.281373 -2.247192 1.938955 7 1 0 -0.673414 -2.484298 -0.360905 8 1 0 0.654501 1.962472 1.057335 9 8 0 0.614797 -1.074728 -1.003287 10 8 0 2.733110 0.271097 -0.286548 11 16 0 1.368237 0.428036 -0.769400 12 6 0 -1.525104 -0.431125 -0.184807 13 6 0 -1.072906 0.939498 0.166035 14 6 0 -1.805951 2.046503 0.018729 15 1 0 -1.459735 3.033963 0.285276 16 1 0 -2.812225 2.046301 -0.375496 17 6 0 -2.755543 -0.768256 -0.570929 18 1 0 -3.567059 -0.059994 -0.668867 19 1 0 -3.045470 -1.780013 -0.819531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647853 0.9797878 0.8640391 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 351.2230036580 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\endo\exy_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001851 0.000014 0.000440 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868878804E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 0.000022623 -0.000046193 -0.000018347 2 6 -0.000080789 0.000007667 0.000041249 3 6 0.000106485 -0.000067625 -0.000072650 4 6 -0.000026746 0.000051204 0.000019153 5 1 -0.000007630 0.000004008 -0.000006670 6 1 -0.000011236 0.000002985 0.000000495 7 1 0.000032703 0.000015435 -0.000003858 8 1 -0.000027409 -0.000014791 0.000029910 9 8 -0.000093317 0.000063434 0.000085483 10 8 0.000097379 0.000042516 0.000011483 11 16 -0.000073238 -0.000108991 -0.000098507 12 6 -0.000048495 0.000019862 0.000009140 13 6 0.000073363 -0.000021577 0.000050699 14 6 0.000053006 0.000048667 -0.000132481 15 1 -0.000019147 -0.000009771 0.000032632 16 1 -0.000013844 -0.000007789 0.000019431 17 6 0.000011623 0.000009011 0.000039342 18 1 -0.000002524 0.000001949 0.000008790 19 1 0.000007195 0.000009999 -0.000015293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132481 RMS 0.000048915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100520 RMS 0.000025308 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= -3.85D-06 DEPred=-3.31D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1573D-01 Trust test= 1.16D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00296 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02096 0.02938 0.02970 0.03000 Eigenvalues --- 0.03055 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08218 0.10615 0.11806 0.12529 Eigenvalues --- 0.14168 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18127 0.20765 0.21831 Eigenvalues --- 0.25002 0.25068 0.28115 0.29082 0.30083 Eigenvalues --- 0.31336 0.32310 0.32811 0.33168 0.34400 Eigenvalues --- 0.35540 0.35803 0.35820 0.35904 0.36000 Eigenvalues --- 0.36014 0.37383 0.51665 0.58147 0.59149 Eigenvalues --- 0.93679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95106353D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19741 -0.20264 0.00523 Iteration 1 RMS(Cart)= 0.00275512 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 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 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R5 3.55369 0.00007 -0.00002 0.00015 0.00013 3.55382 R6 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R7 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R8 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R9 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R10 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R11 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R12 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 R13 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R14 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R15 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R16 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R17 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R18 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R19 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R20 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 A1 2.02672 -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 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A5 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A6 1.93942 0.00002 0.00011 0.00036 0.00047 1.93989 A7 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A8 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A9 1.80021 -0.00004 0.00022 -0.00065 -0.00043 1.79978 A10 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A11 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A12 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89196 A13 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A14 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A15 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A16 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A17 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A18 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A19 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 A20 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A21 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A22 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94638 A23 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A24 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A25 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A26 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A27 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A28 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A29 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A30 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A31 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A32 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A33 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A34 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 D1 -3.13835 -0.00001 -0.00005 -0.00013 -0.00018 -3.13853 D2 -1.04253 0.00002 -0.00020 0.00027 0.00007 -1.04246 D3 0.88609 -0.00001 -0.00008 -0.00028 -0.00036 0.88572 D4 -0.03480 -0.00001 -0.00001 -0.00008 -0.00008 -0.03488 D5 2.06103 0.00002 -0.00016 0.00032 0.00017 2.06119 D6 -2.29355 0.00000 -0.00004 -0.00023 -0.00027 -2.29382 D7 -0.00164 0.00001 -0.00015 -0.00030 -0.00045 -0.00210 D8 3.10869 0.00001 -0.00025 0.00025 0.00000 3.10869 D9 -3.10235 0.00001 -0.00020 -0.00035 -0.00056 -3.10290 D10 0.00798 0.00000 -0.00030 0.00020 -0.00010 0.00788 D11 1.00743 -0.00001 0.00100 0.00006 0.00106 1.00849 D12 -0.99700 -0.00004 0.00115 -0.00056 0.00059 -0.99641 D13 3.13857 0.00001 0.00088 0.00016 0.00104 3.13961 D14 1.13415 -0.00003 0.00103 -0.00047 0.00056 1.13471 D15 -1.02067 -0.00002 0.00093 -0.00010 0.00082 -1.01984 D16 -3.02509 -0.00006 0.00108 -0.00073 0.00035 -3.02474 D17 -0.79410 0.00002 0.00098 0.00182 0.00280 -0.79131 D18 2.35704 0.00002 0.00145 0.00239 0.00385 2.36089 D19 -3.05065 0.00002 0.00087 0.00170 0.00257 -3.04809 D20 0.10049 0.00002 0.00134 0.00228 0.00362 0.10411 D21 1.14770 0.00002 0.00073 0.00173 0.00246 1.15016 D22 -1.98434 0.00002 0.00120 0.00231 0.00351 -1.98083 D23 3.11014 -0.00001 -0.00006 -0.00013 -0.00019 3.10995 D24 -0.00241 -0.00001 0.00003 -0.00064 -0.00061 -0.00302 D25 1.09659 -0.00003 -0.00022 -0.00014 -0.00036 1.09623 D26 -2.01596 -0.00002 -0.00013 -0.00065 -0.00079 -2.01674 D27 -0.91239 0.00000 -0.00025 -0.00007 -0.00032 -0.91272 D28 2.25824 0.00001 -0.00017 -0.00058 -0.00075 2.25750 D29 -0.92619 0.00003 0.00126 0.00050 0.00176 -0.92443 D30 -3.06704 0.00001 0.00109 0.00038 0.00147 -3.06557 D31 1.10886 0.00000 0.00099 0.00009 0.00108 1.10993 D32 0.94274 0.00001 0.00115 0.00161 0.00276 0.94550 D33 -2.19246 0.00000 0.00190 0.00149 0.00339 -2.18907 D34 -3.07499 0.00001 0.00096 0.00157 0.00253 -3.07246 D35 0.07300 0.00001 0.00171 0.00145 0.00316 0.07616 D36 -1.09850 0.00000 0.00102 0.00163 0.00265 -1.09585 D37 2.04949 -0.00001 0.00177 0.00150 0.00328 2.05276 D38 -0.06718 -0.00001 -0.00148 -0.00046 -0.00194 -0.06911 D39 1.86779 0.00001 -0.00163 -0.00017 -0.00180 1.86599 D40 -0.10251 -0.00002 -0.00146 -0.00232 -0.00378 -0.10629 D41 3.02926 -0.00003 -0.00194 -0.00292 -0.00486 3.02440 D42 3.03243 -0.00002 -0.00223 -0.00220 -0.00443 3.02800 D43 -0.11898 -0.00002 -0.00271 -0.00279 -0.00550 -0.12449 D44 3.13348 0.00000 -0.00044 -0.00027 -0.00071 3.13277 D45 -0.00875 -0.00001 -0.00054 -0.00045 -0.00099 -0.00975 D46 -0.00080 -0.00001 0.00041 -0.00041 0.00000 -0.00080 D47 3.14014 -0.00002 0.00031 -0.00059 -0.00028 3.13986 D48 -0.01669 -0.00004 -0.00015 -0.00164 -0.00179 -0.01848 D49 3.13125 0.00002 -0.00048 0.00057 0.00009 3.13134 D50 3.13565 -0.00003 0.00038 -0.00099 -0.00061 3.13504 D51 0.00041 0.00002 0.00005 0.00122 0.00126 0.00167 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011697 0.001800 NO RMS Displacement 0.002755 0.001200 NO Predicted change in Energy=-5.955960D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474376 -0.343319 1.713446 2 6 0 0.301573 0.862278 0.848201 3 6 0 -0.493977 -1.424234 -0.207674 4 6 0 0.074460 -1.512100 1.186096 5 1 0 0.936672 -0.221827 2.686137 6 1 0 0.153792 -2.478615 1.661279 7 1 0 -0.793911 -2.393843 -0.652229 8 1 0 0.647500 1.796967 1.324605 9 8 0 0.535182 -0.949945 -1.106984 10 8 0 2.686850 0.231619 -0.219036 11 16 0 1.329849 0.487938 -0.681239 12 6 0 -1.590414 -0.357148 -0.215724 13 6 0 -1.101466 0.945057 0.305177 14 6 0 -1.801256 2.082918 0.294359 15 1 0 -1.429060 3.018732 0.683838 16 1 0 -2.804576 2.161171 -0.099645 17 6 0 -2.828706 -0.608528 -0.640031 18 1 0 -3.620096 0.128652 -0.646686 19 1 0 -3.145784 -1.572214 -1.014537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493979 0.000000 3 C 2.407651 2.641194 0.000000 4 C 1.343160 2.409030 1.507792 0.000000 5 H 1.083793 2.226352 3.444805 2.158318 0.000000 6 H 2.159858 3.441584 2.241498 1.079928 2.599294 7 H 3.377812 3.748826 1.108030 2.216073 4.342494 8 H 2.182199 1.104659 3.745262 3.361173 2.452125 9 O 2.885570 2.676093 1.446679 2.405515 3.883184 10 O 2.993340 2.688172 3.586035 3.440863 3.421808 11 S 2.675320 1.880602 2.684587 3.010497 3.463751 12 C 2.825817 2.489689 1.530003 2.463903 3.850360 13 C 2.475158 1.506733 2.499119 2.862942 3.344337 14 C 3.616481 2.493711 3.776391 4.151826 4.304497 15 H 3.998318 2.769910 4.626999 4.800132 4.484095 16 H 4.506806 3.497671 4.266810 4.840961 5.237957 17 C 4.064423 3.765202 2.510630 3.546767 5.038948 18 H 4.749492 4.260561 3.518068 4.438570 5.656384 19 H 4.696555 4.613113 2.775789 3.900817 5.673181 6 7 8 9 10 6 H 0.000000 7 H 2.501529 0.000000 8 H 4.317140 4.852672 0.000000 9 O 3.185212 2.014480 3.670254 0.000000 10 O 4.159007 4.381370 2.998681 2.610406 0.000000 11 S 3.958654 3.579924 2.490495 1.697133 1.456291 12 C 3.326562 2.230040 3.467143 2.379897 4.317597 13 C 3.890529 3.487043 2.196330 2.874691 3.890389 14 C 5.147647 4.685313 2.671999 4.076881 4.882005 15 H 5.803588 5.611101 2.493069 4.776577 5.052118 16 H 5.777579 5.009618 3.752061 4.674159 5.821786 17 C 4.205776 2.707007 4.661567 3.413261 5.595037 18 H 5.134859 3.788183 4.988150 4.317590 6.322267 19 H 4.343819 2.517469 5.586767 3.734337 6.156806 11 12 13 14 15 11 S 0.000000 12 C 3.075517 0.000000 13 C 2.663318 1.485310 0.000000 14 C 3.646857 2.501712 1.335871 0.000000 15 H 3.984963 3.497401 2.133267 1.079801 0.000000 16 H 4.497936 2.798142 2.131526 1.080747 1.800361 17 C 4.300873 1.332890 2.508068 3.028633 4.107146 18 H 4.963087 2.131042 2.813550 2.830707 3.863094 19 H 4.938279 2.129240 3.501076 4.108643 5.187330 16 17 18 19 16 H 0.000000 17 C 2.822027 0.000000 18 H 2.257313 1.081562 0.000000 19 H 3.858965 1.081426 1.803671 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 0.541493 -0.120520 1.716375 2 6 0 0.333769 0.963132 0.709140 3 6 0 -0.400283 -1.457597 -0.050562 4 6 0 0.173034 -1.356188 1.340286 5 1 0 1.002115 0.133365 2.663991 6 1 0 0.279967 -2.253685 1.931309 7 1 0 -0.674145 -2.482707 -0.369749 8 1 0 0.654633 1.958812 1.064017 9 8 0 0.613647 -1.070861 -1.007255 10 8 0 2.733522 0.269912 -0.284288 11 16 0 1.369070 0.429841 -0.767483 12 6 0 -1.525815 -0.429989 -0.185126 13 6 0 -1.072060 0.939641 0.167532 14 6 0 -1.803060 2.047893 0.019323 15 1 0 -1.456135 3.034607 0.287668 16 1 0 -2.808913 2.049291 -0.375990 17 6 0 -2.757494 -0.765703 -0.568348 18 1 0 -3.568974 -0.056854 -0.662214 19 1 0 -3.048524 -1.776703 -0.818671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654364 0.9798854 0.8638733 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 351.2296938141 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\endo\exy_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001228 0.000029 0.000340 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876688504E-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 0.000019820 0.000026728 -0.000003018 2 6 -0.000007854 -0.000019339 0.000078313 3 6 0.000035997 -0.000029612 -0.000053437 4 6 -0.000016809 -0.000001220 0.000029468 5 1 0.000005733 0.000005067 -0.000001424 6 1 -0.000003902 -0.000003118 0.000004609 7 1 0.000003878 0.000008560 -0.000004523 8 1 -0.000004613 -0.000012925 0.000024717 9 8 -0.000026305 0.000045923 0.000053587 10 8 0.000032997 0.000039408 0.000000258 11 16 -0.000032234 -0.000074651 -0.000087702 12 6 -0.000004842 -0.000002047 -0.000024716 13 6 0.000023631 0.000002449 0.000012472 14 6 -0.000003796 0.000009253 0.000002236 15 1 0.000001961 0.000000536 -0.000010688 16 1 0.000003510 0.000003718 -0.000019039 17 6 -0.000017862 -0.000001613 -0.000006132 18 1 -0.000008417 0.000001482 0.000009114 19 1 -0.000000894 0.000001401 -0.000004092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087702 RMS 0.000026492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057193 RMS 0.000016268 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= -7.81D-07 DEPred=-5.96D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01989 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03464 0.04937 0.05121 0.05350 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11778 0.12531 Eigenvalues --- 0.14166 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21014 0.21552 Eigenvalues --- 0.24945 0.25040 0.28061 0.29033 0.30750 Eigenvalues --- 0.31250 0.32018 0.32808 0.33168 0.34244 Eigenvalues --- 0.35546 0.35804 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51981 0.58138 0.59462 Eigenvalues --- 0.93450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.15948533D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45489 -0.32767 -0.31951 0.19228 Iteration 1 RMS(Cart)= 0.00201151 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 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 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R5 3.55382 0.00006 0.00014 0.00016 0.00030 3.55412 R6 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R7 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R8 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R9 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R10 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R11 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R12 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R13 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R14 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R15 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R16 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R17 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R18 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R19 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R20 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 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 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A5 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A6 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A7 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A8 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A9 1.79978 -0.00005 -0.00029 -0.00054 -0.00082 1.79896 A10 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A11 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A12 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A13 1.80292 0.00000 -0.00010 0.00005 -0.00006 1.80287 A14 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A15 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A16 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A17 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A18 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A19 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 A20 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A21 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A22 1.94638 0.00003 0.00039 0.00032 0.00070 1.94708 A23 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A24 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A25 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A26 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A27 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A28 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A29 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A30 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A31 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A32 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A33 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A34 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 D1 -3.13853 -0.00001 -0.00051 0.00011 -0.00040 -3.13893 D2 -1.04246 0.00002 -0.00028 0.00025 -0.00003 -1.04249 D3 0.88572 -0.00002 -0.00053 -0.00018 -0.00071 0.88501 D4 -0.03488 -0.00001 0.00001 -0.00024 -0.00023 -0.03511 D5 2.06119 0.00002 0.00024 -0.00010 0.00014 2.06133 D6 -2.29382 -0.00001 -0.00001 -0.00053 -0.00054 -2.29435 D7 -0.00210 0.00001 0.00047 -0.00025 0.00023 -0.00187 D8 3.10869 0.00000 0.00015 0.00007 0.00023 3.10891 D9 -3.10290 0.00001 -0.00009 0.00014 0.00005 -3.10285 D10 0.00788 0.00000 -0.00041 0.00045 0.00005 0.00793 D11 1.00849 -0.00001 0.00014 -0.00021 -0.00006 1.00842 D12 -0.99641 -0.00003 -0.00026 -0.00050 -0.00076 -0.99717 D13 3.13961 0.00000 0.00022 -0.00029 -0.00007 3.13954 D14 1.13471 -0.00002 -0.00018 -0.00058 -0.00076 1.13395 D15 -1.01984 -0.00002 0.00002 -0.00033 -0.00031 -1.02015 D16 -3.02474 -0.00004 -0.00038 -0.00062 -0.00100 -3.02574 D17 -0.79131 0.00000 0.00096 0.00085 0.00181 -0.78950 D18 2.36089 0.00001 0.00220 0.00107 0.00327 2.36416 D19 -3.04809 0.00000 0.00087 0.00078 0.00165 -3.04644 D20 0.10411 0.00001 0.00211 0.00100 0.00310 0.10721 D21 1.15016 0.00001 0.00086 0.00088 0.00174 1.15190 D22 -1.98083 0.00002 0.00209 0.00110 0.00320 -1.97764 D23 3.10995 -0.00001 -0.00053 0.00013 -0.00040 3.10956 D24 -0.00302 0.00000 -0.00023 -0.00017 -0.00039 -0.00341 D25 1.09623 -0.00002 -0.00063 0.00010 -0.00053 1.09570 D26 -2.01674 -0.00001 -0.00033 -0.00019 -0.00053 -2.01727 D27 -0.91272 0.00000 -0.00053 0.00007 -0.00046 -0.91318 D28 2.25750 0.00000 -0.00024 -0.00022 -0.00046 2.25703 D29 -0.92443 0.00001 0.00048 -0.00014 0.00035 -0.92409 D30 -3.06557 0.00000 0.00031 -0.00019 0.00012 -3.06545 D31 1.10993 0.00001 0.00013 -0.00018 -0.00005 1.10988 D32 0.94550 -0.00001 0.00096 0.00060 0.00156 0.94706 D33 -2.18907 -0.00001 0.00131 0.00076 0.00207 -2.18700 D34 -3.07246 0.00000 0.00088 0.00061 0.00149 -3.07097 D35 0.07616 0.00000 0.00123 0.00077 0.00200 0.07817 D36 -1.09585 -0.00001 0.00085 0.00070 0.00154 -1.09431 D37 2.05276 -0.00001 0.00120 0.00086 0.00205 2.05482 D38 -0.06911 0.00001 -0.00036 0.00024 -0.00013 -0.06924 D39 1.86599 0.00001 -0.00015 0.00021 0.00006 1.86604 D40 -0.10629 -0.00001 -0.00117 -0.00103 -0.00220 -0.10850 D41 3.02440 -0.00002 -0.00244 -0.00126 -0.00370 3.02070 D42 3.02800 -0.00001 -0.00154 -0.00120 -0.00274 3.02526 D43 -0.12449 -0.00002 -0.00281 -0.00142 -0.00423 -0.12872 D44 3.13277 -0.00001 -0.00029 -0.00059 -0.00088 3.13189 D45 -0.00975 0.00000 -0.00064 0.00003 -0.00061 -0.01036 D46 -0.00080 -0.00001 0.00011 -0.00041 -0.00030 -0.00110 D47 3.13986 0.00000 -0.00023 0.00021 -0.00003 3.13984 D48 -0.01848 0.00000 -0.00119 0.00036 -0.00083 -0.01931 D49 3.13134 -0.00002 -0.00052 -0.00082 -0.00133 3.13000 D50 3.13504 0.00001 0.00020 0.00061 0.00081 3.13585 D51 0.00167 -0.00001 0.00087 -0.00057 0.00030 0.00197 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008581 0.001800 NO RMS Displacement 0.002012 0.001200 NO Predicted change in Energy=-2.890630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474041 -0.344468 1.713706 2 6 0 0.301112 0.861869 0.849575 3 6 0 -0.493659 -1.423973 -0.208550 4 6 0 0.074409 -1.512887 1.185340 5 1 0 0.936091 -0.223656 2.686596 6 1 0 0.153719 -2.479771 1.659786 7 1 0 -0.793034 -2.393203 -0.654231 8 1 0 0.646524 1.796102 1.327221 9 8 0 0.535274 -0.948217 -1.107204 10 8 0 2.686981 0.233885 -0.218504 11 16 0 1.329657 0.489335 -0.680317 12 6 0 -1.590604 -0.357311 -0.215248 13 6 0 -1.101431 0.944975 0.305367 14 6 0 -1.800190 2.083462 0.291823 15 1 0 -1.427769 3.019541 0.680422 16 1 0 -2.802703 2.162079 -0.104185 17 6 0 -2.829455 -0.609099 -0.637667 18 1 0 -3.621256 0.127667 -0.642528 19 1 0 -3.146699 -1.572773 -1.012046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493947 0.000000 3 C 2.407663 2.641280 0.000000 4 C 1.343160 2.409065 1.507825 0.000000 5 H 1.083790 2.226255 3.444825 2.158329 0.000000 6 H 2.159869 3.441617 2.241538 1.079933 2.599327 7 H 3.377857 3.748877 1.108000 2.216175 4.342572 8 H 2.182009 1.104648 3.745330 3.361079 2.451770 9 O 2.885445 2.675859 1.446591 2.405619 3.883112 10 O 2.994166 2.688405 3.586790 3.442022 3.422654 11 S 2.675566 1.880759 2.684733 3.010850 3.464009 12 C 2.825560 2.489746 1.530066 2.463589 3.850033 13 C 2.475519 1.506716 2.499082 2.863221 3.344764 14 C 3.617834 2.493762 3.776174 4.152856 4.306387 15 H 4.000139 2.770053 4.626840 4.801498 4.486747 16 H 4.508277 3.497695 4.266421 4.842109 5.240112 17 C 4.063505 3.765115 2.510798 3.545788 5.037721 18 H 4.748284 4.260328 3.518207 4.437393 5.654724 19 H 4.695553 4.613081 2.776035 3.899696 5.671794 6 7 8 9 10 6 H 0.000000 7 H 2.501702 0.000000 8 H 4.317007 4.852706 0.000000 9 O 3.185511 2.014342 3.670162 0.000000 10 O 4.160447 4.382003 2.998875 2.610937 0.000000 11 S 3.959105 3.579878 2.490887 1.697007 1.456315 12 C 3.326147 2.230175 3.467151 2.379939 4.318246 13 C 3.890853 3.487028 2.196349 2.873731 3.890006 14 C 5.148998 4.685072 2.672271 4.074646 4.880171 15 H 5.805402 5.610881 2.493560 4.774122 5.049664 16 H 5.779170 5.009183 3.752336 4.671410 5.819590 17 C 4.204407 2.707455 4.661353 3.414216 5.596194 18 H 5.133208 3.788635 4.987738 4.318586 6.323363 19 H 4.342131 2.518110 5.586594 3.735780 6.158372 11 12 13 14 15 11 S 0.000000 12 C 3.075877 0.000000 13 C 2.662586 1.485354 0.000000 14 C 3.644480 2.501683 1.335889 0.000000 15 H 3.982078 3.497409 2.133304 1.079792 0.000000 16 H 4.495153 2.798007 2.131526 1.080757 1.800359 17 C 4.301929 1.332887 2.508093 3.028733 4.107203 18 H 4.964249 2.131037 2.813541 2.830976 3.863226 19 H 4.939646 2.129241 3.501108 4.108675 5.187342 16 17 18 19 16 H 0.000000 17 C 2.822189 0.000000 18 H 2.258025 1.081571 0.000000 19 H 3.858972 1.081420 1.803674 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 0.541165 -0.126043 1.716358 2 6 0 0.334314 0.960693 0.712319 3 6 0 -0.401331 -1.457390 -0.054534 4 6 0 0.171779 -1.360356 1.336748 5 1 0 1.001829 0.124841 2.664750 6 1 0 0.277849 -2.259596 1.925282 7 1 0 -0.675644 -2.481340 -0.376933 8 1 0 0.655646 1.955037 1.070473 9 8 0 0.612681 -1.068183 -1.010004 10 8 0 2.733891 0.269722 -0.283729 11 16 0 1.369283 0.431111 -0.766071 12 6 0 -1.526371 -0.428699 -0.185609 13 6 0 -1.071066 0.939834 0.169486 14 6 0 -1.799995 2.049399 0.020733 15 1 0 -1.451895 3.035400 0.290139 16 1 0 -2.805063 2.052696 -0.376587 17 6 0 -2.758927 -0.762647 -0.567542 18 1 0 -3.570122 -0.053033 -0.658130 19 1 0 -3.051103 -1.772840 -0.819758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654122 0.9799934 0.8638252 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 351.2281192759 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\endo\exy_endo_product_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880390336E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 -0.000005481 0.000032327 -0.000013993 2 6 -0.000003270 -0.000022193 0.000067401 3 6 -0.000018194 0.000017412 0.000000326 4 6 0.000007169 -0.000015628 0.000002978 5 1 0.000008501 -0.000001934 0.000002404 6 1 -0.000001943 0.000000604 0.000000803 7 1 -0.000007686 0.000001116 -0.000000927 8 1 0.000000786 -0.000004725 0.000003793 9 8 0.000028772 0.000016830 0.000012419 10 8 -0.000028001 0.000019327 -0.000007968 11 16 0.000010326 -0.000034047 -0.000033961 12 6 0.000002328 -0.000010259 0.000000086 13 6 0.000006802 0.000014634 -0.000030841 14 6 0.000009222 -0.000007743 -0.000007806 15 1 -0.000000670 -0.000002560 0.000004305 16 1 -0.000000445 -0.000000798 0.000001316 17 6 -0.000007107 -0.000005219 0.000007278 18 1 -0.000001335 0.000002140 -0.000002730 19 1 0.000000226 0.000000715 -0.000004884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067401 RMS 0.000015712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032015 RMS 0.000007786 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=-2.89D-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 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03576 0.04943 0.05122 0.05358 0.06863 Eigenvalues --- 0.08008 0.08243 0.10672 0.11615 0.12301 Eigenvalues --- 0.14083 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17899 0.20809 0.21302 Eigenvalues --- 0.24961 0.25044 0.28103 0.28824 0.30711 Eigenvalues --- 0.31336 0.32048 0.32816 0.33168 0.34138 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37521 0.51966 0.58226 0.59400 Eigenvalues --- 0.94189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.84359735D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28498 -0.25304 -0.13411 0.11791 -0.01574 Iteration 1 RMS(Cart)= 0.00036765 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 -0.00004 -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 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R5 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R6 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R7 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R8 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R9 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R10 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R11 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R12 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R13 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R14 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R15 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R16 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R17 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R18 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R19 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R20 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 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 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A5 1.82066 0.00001 0.00019 -0.00001 0.00019 1.82084 A6 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A7 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A8 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A9 1.79896 -0.00002 -0.00034 -0.00014 -0.00048 1.79848 A10 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A11 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A12 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A13 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A14 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A15 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A16 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A17 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A18 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A19 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A20 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A21 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A22 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A23 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A24 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A25 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A26 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A27 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A28 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A29 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A30 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A31 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A33 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A34 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 D1 -3.13893 0.00000 -0.00007 -0.00008 -0.00015 -3.13908 D2 -1.04249 0.00000 0.00011 -0.00009 0.00002 -1.04247 D3 0.88501 -0.00001 -0.00015 -0.00021 -0.00035 0.88466 D4 -0.03511 0.00000 -0.00007 -0.00012 -0.00018 -0.03529 D5 2.06133 0.00000 0.00011 -0.00013 -0.00002 2.06131 D6 -2.29435 -0.00001 -0.00015 -0.00024 -0.00039 -2.29474 D7 -0.00187 0.00000 0.00008 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 0.00017 -0.00001 0.00016 0.00809 D11 1.00842 0.00000 -0.00043 -0.00010 -0.00053 1.00790 D12 -0.99717 -0.00001 -0.00071 -0.00009 -0.00079 -0.99796 D13 3.13954 0.00000 -0.00039 -0.00008 -0.00046 3.13908 D14 1.13395 -0.00001 -0.00066 -0.00007 -0.00073 1.13322 D15 -1.02015 -0.00001 -0.00048 -0.00016 -0.00063 -1.02079 D16 -3.02574 -0.00001 -0.00075 -0.00015 -0.00090 -3.02664 D17 -0.78950 0.00001 0.00016 0.00021 0.00038 -0.78912 D18 2.36416 0.00000 0.00034 0.00011 0.00045 2.36461 D19 -3.04644 0.00000 0.00016 0.00008 0.00024 -3.04620 D20 0.10721 0.00000 0.00034 -0.00002 0.00031 0.10753 D21 1.15190 0.00001 0.00025 0.00018 0.00043 1.15232 D22 -1.97764 0.00001 0.00042 0.00008 0.00050 -1.97714 D23 3.10956 0.00000 -0.00006 -0.00001 -0.00007 3.10949 D24 -0.00341 0.00000 -0.00015 0.00017 0.00002 -0.00339 D25 1.09570 0.00000 -0.00003 -0.00003 -0.00005 1.09565 D26 -2.01727 0.00000 -0.00011 0.00015 0.00004 -2.01723 D27 -0.91318 0.00000 0.00000 -0.00011 -0.00011 -0.91329 D28 2.25703 0.00000 -0.00008 0.00007 -0.00002 2.25702 D29 -0.92409 -0.00001 -0.00042 -0.00020 -0.00062 -0.92470 D30 -3.06545 -0.00001 -0.00041 -0.00019 -0.00060 -3.06605 D31 1.10988 0.00000 -0.00042 -0.00016 -0.00058 1.10931 D32 0.94706 0.00000 0.00001 0.00013 0.00014 0.94720 D33 -2.18700 0.00000 -0.00018 0.00029 0.00011 -2.18689 D34 -3.07097 0.00000 0.00007 0.00007 0.00014 -3.07082 D35 0.07817 0.00000 -0.00012 0.00024 0.00011 0.07828 D36 -1.09431 0.00000 0.00006 0.00013 0.00019 -1.09412 D37 2.05482 0.00000 -0.00013 0.00029 0.00016 2.05498 D38 -0.06924 0.00001 0.00057 0.00021 0.00077 -0.06847 D39 1.86604 0.00000 0.00068 0.00011 0.00080 1.86684 D40 -0.10850 -0.00001 -0.00010 -0.00019 -0.00029 -0.10879 D41 3.02070 0.00000 -0.00028 -0.00009 -0.00036 3.02034 D42 3.02526 -0.00001 0.00010 -0.00036 -0.00026 3.02501 D43 -0.12872 0.00000 -0.00008 -0.00025 -0.00033 -0.12905 D44 3.13189 0.00000 -0.00007 0.00010 0.00004 3.13192 D45 -0.01036 0.00000 0.00006 -0.00025 -0.00019 -0.01055 D46 -0.00110 0.00000 -0.00029 0.00029 0.00000 -0.00110 D47 3.13984 0.00000 -0.00015 -0.00007 -0.00022 3.13962 D48 -0.01931 0.00000 -0.00020 -0.00003 -0.00023 -0.01954 D49 3.13000 0.00000 -0.00011 0.00009 -0.00003 3.12998 D50 3.13585 -0.00001 0.00000 -0.00015 -0.00015 3.13570 D51 0.00197 0.00000 0.00008 -0.00003 0.00005 0.00203 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002354 0.001800 NO RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-4.655933D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474059 -0.344704 1.713836 2 6 0 0.301041 0.861698 0.849902 3 6 0 -0.493713 -1.424043 -0.208446 4 6 0 0.074309 -1.513083 1.185457 5 1 0 0.936315 -0.224003 2.686654 6 1 0 0.153573 -2.479997 1.659852 7 1 0 -0.793137 -2.393218 -0.654210 8 1 0 0.646451 1.795839 1.327718 9 8 0 0.535375 -0.948303 -1.106944 10 8 0 2.686902 0.235131 -0.219089 11 16 0 1.329249 0.489576 -0.680426 12 6 0 -1.590637 -0.357370 -0.215154 13 6 0 -1.101379 0.944921 0.305391 14 6 0 -1.799947 2.083506 0.291470 15 1 0 -1.427525 3.019552 0.680141 16 1 0 -2.802358 2.162207 -0.104782 17 6 0 -2.829516 -0.609116 -0.637541 18 1 0 -3.621280 0.127698 -0.642425 19 1 0 -3.146774 -1.572734 -1.012052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407640 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 H 1.083800 2.226202 3.444805 2.158326 0.000000 6 H 2.159885 3.441612 2.241552 1.079933 2.599330 7 H 3.377846 3.748875 1.107998 2.216185 4.342565 8 H 2.181910 1.104643 3.745320 3.361034 2.451630 9 O 2.885289 2.675868 1.446599 2.405548 3.882879 10 O 2.994842 2.688431 3.587378 3.443057 3.423259 11 S 2.675792 1.880848 2.684752 3.011152 3.464220 12 C 2.825621 2.489762 1.530058 2.463621 3.850164 13 C 2.475653 1.506719 2.499055 2.863309 3.344995 14 C 3.618070 2.493754 3.776117 4.153011 4.306812 15 H 4.000346 2.770034 4.626784 4.801628 4.487146 16 H 4.508535 3.497689 4.266354 4.842281 5.240590 17 C 4.063557 3.765125 2.510818 3.545797 5.037863 18 H 4.748361 4.260328 3.518226 4.437419 5.654921 19 H 4.695632 4.613108 2.776080 3.899741 5.671959 6 7 8 9 10 6 H 0.000000 7 H 2.501734 0.000000 8 H 4.316946 4.852696 0.000000 9 O 3.185439 2.014371 3.670182 0.000000 10 O 4.161742 4.382718 2.998643 2.611105 0.000000 11 S 3.959480 3.579904 2.491020 1.696954 1.456295 12 C 3.326178 2.230124 3.467179 2.380004 4.318380 13 C 3.890955 3.486979 2.196390 2.873665 3.889724 14 C 5.149200 4.684980 2.672345 4.074452 4.879444 15 H 5.805579 5.610795 2.493633 4.773942 5.048774 16 H 5.779405 5.009066 3.752408 4.671195 5.818819 17 C 4.204406 2.707423 4.661373 3.414364 5.596313 18 H 5.133231 3.788608 4.987754 4.318719 6.323283 19 H 4.342175 2.518104 5.586624 3.735925 6.158647 11 12 13 14 15 11 S 0.000000 12 C 3.075634 0.000000 13 C 2.662166 1.485362 0.000000 14 C 3.643770 2.501670 1.335877 0.000000 15 H 3.981422 3.497393 2.133285 1.079790 0.000000 16 H 4.494356 2.797985 2.131515 1.080758 1.800364 17 C 4.301661 1.332895 2.508108 3.028743 4.107200 18 H 4.963883 2.131047 2.813558 2.831006 3.863232 19 H 4.939421 2.129253 3.501126 4.108674 5.187333 16 17 18 19 16 H 0.000000 17 C 2.822198 0.000000 18 H 2.258079 1.081577 0.000000 19 H 3.858957 1.081421 1.803677 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 0.541117 -0.127376 1.716508 2 6 0 0.334553 0.960016 0.713197 3 6 0 -0.401732 -1.457390 -0.055165 4 6 0 0.171277 -1.361354 1.336231 5 1 0 1.002003 0.122779 2.664996 6 1 0 0.277005 -2.260961 1.924266 7 1 0 -0.676372 -2.481054 -0.378190 8 1 0 0.656153 1.954013 1.072056 9 8 0 0.612608 -1.067985 -1.010219 10 8 0 2.733944 0.270149 -0.284133 11 16 0 1.369111 0.431232 -0.765879 12 6 0 -1.526445 -0.428296 -0.185798 13 6 0 -1.070680 0.939923 0.169951 14 6 0 -1.799089 2.049832 0.021329 15 1 0 -1.450719 3.035571 0.291333 16 1 0 -2.804033 2.053678 -0.376303 17 6 0 -2.759103 -0.761647 -0.567949 18 1 0 -3.570051 -0.051706 -0.658256 19 1 0 -3.051572 -1.771589 -0.820835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 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 351.2264855787 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\endo\exy_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000252 -0.000001 0.000105 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880979581E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 -0.000005749 0.000017766 -0.000012778 2 6 -0.000003591 -0.000006577 0.000028358 3 6 -0.000018954 0.000011530 0.000011794 4 6 0.000010280 -0.000009775 -0.000004552 5 1 0.000003238 -0.000002484 0.000002376 6 1 -0.000000702 0.000002424 -0.000000760 7 1 -0.000001466 -0.000000643 -0.000002692 8 1 0.000000451 -0.000000571 -0.000002523 9 8 0.000017046 0.000001996 -0.000001000 10 8 -0.000022871 0.000004449 -0.000007273 11 16 0.000019521 -0.000014845 -0.000003526 12 6 0.000001586 -0.000003742 -0.000004736 13 6 -0.000000473 -0.000004675 -0.000005997 14 6 -0.000006244 0.000001816 0.000005000 15 1 0.000001415 0.000001912 -0.000000733 16 1 0.000000932 0.000001183 -0.000002387 17 6 0.000006138 0.000001874 -0.000003717 18 1 0.000000245 -0.000000728 0.000001839 19 1 -0.000000802 -0.000000908 0.000003307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028358 RMS 0.000008405 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 0.000003847 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= -5.89D-08 DEPred=-4.66D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.79D-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 --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06867 Eigenvalues --- 0.07889 0.08240 0.10569 0.11799 0.12308 Eigenvalues --- 0.14189 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20506 0.21314 Eigenvalues --- 0.24975 0.25051 0.28106 0.28680 0.30398 Eigenvalues --- 0.31435 0.32160 0.32816 0.33167 0.33891 Eigenvalues --- 0.35542 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37448 0.51873 0.58406 0.59597 Eigenvalues --- 0.93829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.05468046D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11385 -0.08259 -0.07358 0.04154 0.00078 Iteration 1 RMS(Cart)= 0.00006850 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 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R5 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R6 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R7 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R8 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R9 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R10 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R11 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R12 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R13 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R14 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R15 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R16 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R19 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 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 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A5 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A6 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A7 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A8 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A9 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A10 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A11 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A12 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A13 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A14 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A15 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A16 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A17 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A18 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A19 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A20 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A21 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A22 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 A23 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A24 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A25 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A26 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A27 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A28 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A29 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A30 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A31 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A32 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 D1 -3.13908 0.00000 -0.00002 0.00006 0.00003 -3.13904 D2 -1.04247 0.00000 0.00000 0.00005 0.00005 -1.04242 D3 0.88466 0.00000 -0.00005 0.00001 -0.00004 0.88462 D4 -0.03529 0.00000 -0.00002 -0.00001 -0.00004 -0.03533 D5 2.06131 0.00000 0.00000 -0.00002 -0.00003 2.06129 D6 -2.29474 0.00000 -0.00005 -0.00006 -0.00011 -2.29485 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 1.00790 0.00000 -0.00011 -0.00001 -0.00012 1.00777 D12 -0.99796 0.00000 -0.00014 -0.00002 -0.00017 -0.99812 D13 3.13908 0.00000 -0.00010 0.00000 -0.00010 3.13897 D14 1.13322 0.00000 -0.00013 -0.00001 -0.00015 1.13308 D15 -1.02079 0.00000 -0.00012 -0.00002 -0.00014 -1.02093 D16 -3.02664 0.00000 -0.00015 -0.00003 -0.00018 -3.02682 D17 -0.78912 0.00000 -0.00002 0.00007 0.00004 -0.78908 D18 2.36461 0.00000 -0.00002 0.00008 0.00006 2.36467 D19 -3.04620 0.00000 -0.00003 0.00000 -0.00003 -3.04623 D20 0.10753 0.00000 -0.00003 0.00001 -0.00001 0.10752 D21 1.15232 0.00000 0.00000 0.00002 0.00002 1.15234 D22 -1.97714 0.00000 0.00000 0.00003 0.00004 -1.97710 D23 3.10949 0.00000 -0.00001 0.00005 0.00004 3.10952 D24 -0.00339 0.00000 0.00002 -0.00001 0.00001 -0.00339 D25 1.09565 0.00001 -0.00001 0.00011 0.00010 1.09575 D26 -2.01723 0.00000 0.00002 0.00005 0.00007 -2.01716 D27 -0.91329 0.00000 -0.00001 0.00008 0.00007 -0.91322 D28 2.25702 0.00000 0.00002 0.00002 0.00004 2.25706 D29 -0.92470 0.00000 -0.00014 -0.00006 -0.00020 -0.92490 D30 -3.06605 0.00000 -0.00013 -0.00003 -0.00016 -3.06621 D31 1.10931 0.00000 -0.00012 -0.00003 -0.00015 1.10916 D32 0.94720 0.00000 -0.00006 -0.00001 -0.00006 0.94714 D33 -2.18689 0.00000 -0.00007 0.00008 0.00000 -2.18688 D34 -3.07082 0.00000 -0.00005 0.00004 -0.00001 -3.07084 D35 0.07828 0.00000 -0.00007 0.00012 0.00005 0.07833 D36 -1.09412 0.00000 -0.00005 0.00002 -0.00002 -1.09414 D37 2.05498 0.00000 -0.00006 0.00010 0.00004 2.05502 D38 -0.06847 0.00000 0.00017 0.00003 0.00020 -0.06827 D39 1.86684 0.00000 0.00017 0.00004 0.00021 1.86705 D40 -0.10879 0.00000 0.00006 -0.00005 0.00001 -0.10877 D41 3.02034 0.00000 0.00006 -0.00007 -0.00001 3.02033 D42 3.02501 0.00000 0.00008 -0.00014 -0.00006 3.02495 D43 -0.12905 0.00000 0.00007 -0.00015 -0.00008 -0.12913 D44 3.13192 0.00000 0.00001 -0.00010 -0.00009 3.13183 D45 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D46 -0.00110 0.00000 -0.00001 -0.00001 -0.00002 -0.00112 D47 3.13962 0.00000 -0.00002 0.00013 0.00012 3.13973 D48 -0.01954 0.00000 0.00002 -0.00003 0.00000 -0.01954 D49 3.12998 0.00000 -0.00005 -0.00003 -0.00008 3.12990 D50 3.13570 0.00000 0.00003 -0.00001 0.00002 3.13572 D51 0.00203 0.00000 -0.00004 -0.00002 -0.00005 0.00197 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-4.981068D-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(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8808 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4466 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5301 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,11) 1.697 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4563 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0798 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5908 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3623 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.3265 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.1861 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.3841 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6192 -DE/DX = 0.0 ! ! A9 A(11,2,13) 103.0452 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9652 -DE/DX = 0.0 ! ! A11 A(4,3,9) 109.0027 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.3785 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.2986 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.475 -DE/DX = 0.0 ! ! A15 A(9,3,12) 106.1416 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1134 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7454 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1182 -DE/DX = 0.0 ! ! A19 A(3,9,11) 117.0874 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.6843 -DE/DX = 0.0 ! ! A21 A(2,11,10) 106.6462 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.5745 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9343 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.4163 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.6478 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6318 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.5185 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.8457 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.6929 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4292 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8765 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.5851 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.4164 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9984 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8558 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -59.729 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.6873 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0222 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 118.1046 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -131.4791 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1348 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7654 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 57.7482 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) -57.1788 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 179.8558 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) 64.9288 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -58.4868 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) -173.4138 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -45.2133 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 135.4819 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -174.5343 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 6.1609 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 66.0233 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -113.2815 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.1604 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.1944 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 62.7759 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -115.5789 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -52.3277 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 129.3175 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -52.9815 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) -175.6715 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 63.5585 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 54.2705 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -125.2993 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -175.9453 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) 4.4849 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -62.6885 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 117.7417 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) -3.9228 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) 106.9621 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -6.2329 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 173.0528 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) 173.3202 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -7.3941 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) 179.446 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.6043 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -0.0629 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.8868 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -1.1194 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 179.3344 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) 179.6625 -DE/DX = 0.0 ! ! D51 D(12,13,14,16) 0.1163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474059 -0.344704 1.713836 2 6 0 0.301041 0.861698 0.849902 3 6 0 -0.493713 -1.424043 -0.208446 4 6 0 0.074309 -1.513083 1.185457 5 1 0 0.936315 -0.224003 2.686654 6 1 0 0.153573 -2.479997 1.659852 7 1 0 -0.793137 -2.393218 -0.654210 8 1 0 0.646451 1.795839 1.327718 9 8 0 0.535375 -0.948303 -1.106944 10 8 0 2.686902 0.235131 -0.219089 11 16 0 1.329249 0.489576 -0.680426 12 6 0 -1.590637 -0.357370 -0.215154 13 6 0 -1.101379 0.944921 0.305391 14 6 0 -1.799947 2.083506 0.291470 15 1 0 -1.427525 3.019552 0.680141 16 1 0 -2.802358 2.162207 -0.104782 17 6 0 -2.829516 -0.609116 -0.637541 18 1 0 -3.621280 0.127698 -0.642425 19 1 0 -3.146774 -1.572734 -1.012052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407640 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 H 1.083800 2.226202 3.444805 2.158326 0.000000 6 H 2.159885 3.441612 2.241552 1.079933 2.599330 7 H 3.377846 3.748875 1.107998 2.216185 4.342565 8 H 2.181910 1.104643 3.745320 3.361034 2.451630 9 O 2.885289 2.675868 1.446599 2.405548 3.882879 10 O 2.994842 2.688431 3.587378 3.443057 3.423259 11 S 2.675792 1.880848 2.684752 3.011152 3.464220 12 C 2.825621 2.489762 1.530058 2.463621 3.850164 13 C 2.475653 1.506719 2.499055 2.863309 3.344995 14 C 3.618070 2.493754 3.776117 4.153011 4.306812 15 H 4.000346 2.770034 4.626784 4.801628 4.487146 16 H 4.508535 3.497689 4.266354 4.842281 5.240590 17 C 4.063557 3.765125 2.510818 3.545797 5.037863 18 H 4.748361 4.260328 3.518226 4.437419 5.654921 19 H 4.695632 4.613108 2.776080 3.899741 5.671959 6 7 8 9 10 6 H 0.000000 7 H 2.501734 0.000000 8 H 4.316946 4.852696 0.000000 9 O 3.185439 2.014371 3.670182 0.000000 10 O 4.161742 4.382718 2.998643 2.611105 0.000000 11 S 3.959480 3.579904 2.491020 1.696954 1.456295 12 C 3.326178 2.230124 3.467179 2.380004 4.318380 13 C 3.890955 3.486979 2.196390 2.873665 3.889724 14 C 5.149200 4.684980 2.672345 4.074452 4.879444 15 H 5.805579 5.610795 2.493633 4.773942 5.048774 16 H 5.779405 5.009066 3.752408 4.671195 5.818819 17 C 4.204406 2.707423 4.661373 3.414364 5.596313 18 H 5.133231 3.788608 4.987754 4.318719 6.323283 19 H 4.342175 2.518104 5.586624 3.735925 6.158647 11 12 13 14 15 11 S 0.000000 12 C 3.075634 0.000000 13 C 2.662166 1.485362 0.000000 14 C 3.643770 2.501670 1.335877 0.000000 15 H 3.981422 3.497393 2.133285 1.079790 0.000000 16 H 4.494356 2.797985 2.131515 1.080758 1.800364 17 C 4.301661 1.332895 2.508108 3.028743 4.107200 18 H 4.963883 2.131047 2.813558 2.831006 3.863232 19 H 4.939421 2.129253 3.501126 4.108674 5.187333 16 17 18 19 16 H 0.000000 17 C 2.822198 0.000000 18 H 2.258079 1.081577 0.000000 19 H 3.858957 1.081421 1.803677 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 0.541117 -0.127376 1.716508 2 6 0 0.334553 0.960016 0.713197 3 6 0 -0.401732 -1.457390 -0.055165 4 6 0 0.171277 -1.361354 1.336231 5 1 0 1.002003 0.122779 2.664996 6 1 0 0.277005 -2.260961 1.924266 7 1 0 -0.676372 -2.481054 -0.378190 8 1 0 0.656153 1.954013 1.072056 9 8 0 0.612608 -1.067985 -1.010219 10 8 0 2.733944 0.270149 -0.284133 11 16 0 1.369111 0.431232 -0.765879 12 6 0 -1.526445 -0.428296 -0.185798 13 6 0 -1.070680 0.939923 0.169951 14 6 0 -1.799089 2.049832 0.021329 15 1 0 -1.450719 3.035571 0.291333 16 1 0 -2.804033 2.053678 -0.376303 17 6 0 -2.759103 -0.761647 -0.567949 18 1 0 -3.570051 -0.051706 -0.658256 19 1 0 -3.051572 -1.771589 -0.820835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 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 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845601 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818491 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659602 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834863 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.062008 2 C -0.422855 3 C 0.161631 4 C -0.269315 5 H 0.154399 6 H 0.169317 7 H 0.149294 8 H 0.181509 9 O -0.572709 10 O -0.659602 11 S 1.187507 12 C -0.047431 13 C 0.090303 14 C -0.384550 15 H 0.161806 16 H 0.165137 17 C -0.320848 18 H 0.159421 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 0.310925 4 C -0.099998 9 O -0.572709 10 O -0.659602 11 S 1.187507 12 C -0.047431 13 C 0.090303 14 C -0.057606 17 C -0.002433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264855787D+02 E-N=-6.304227934189D+02 KE=-3.450288715608D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.4740594899,-0.3447036073,1.7138364163|C,0.30104 09668,0.8616984384,0.8499023848|C,-0.4937129809,-1.4240432221,-0.20844 63348|C,0.0743089809,-1.5130828207,1.1854574759|H,0.9363146461,-0.2240 027233,2.686654273|H,0.1535727028,-2.4799970893,1.6598520263|H,-0.7931 370359,-2.3932184605,-0.6542096631|H,0.6464513903,1.7958394022,1.32771 84525|O,0.5353748024,-0.9483033287,-1.106944107|O,2.6869015337,0.23513 08874,-0.2190891387|S,1.3292486394,0.4895762452,-0.6804256785|C,-1.590 6368364,-0.3573699885,-0.2151536856|C,-1.1013792933,0.9449206581,0.305 3911612|C,-1.7999468687,2.083505713,0.2914704459|H,-1.4275251273,3.019 5518904,0.680141499|H,-2.8023577941,2.1622071608,-0.1047820549|C,-2.82 95160337,-0.6091157272,-0.6375406075|H,-3.6212796424,0.1276979054,-0.6 424248764|H,-3.1467735396,-1.5727343333,-1.0120519884||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.796e-009|RMSF=8.405e-006|Dipo le=-1.4275664,0.4469753,0.26165|PG=C01 [X(C8H8O2S1)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:38:06 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\endo\exy_endo_product_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4740594899,-0.3447036073,1.7138364163 C,0,0.3010409668,0.8616984384,0.8499023848 C,0,-0.4937129809,-1.4240432221,-0.2084463348 C,0,0.0743089809,-1.5130828207,1.1854574759 H,0,0.9363146461,-0.2240027233,2.686654273 H,0,0.1535727028,-2.4799970893,1.6598520263 H,0,-0.7931370359,-2.3932184605,-0.6542096631 H,0,0.6464513903,1.7958394022,1.3277184525 O,0,0.5353748024,-0.9483033287,-1.106944107 O,0,2.6869015337,0.2351308874,-0.2190891387 S,0,1.3292486394,0.4895762452,-0.6804256785 C,0,-1.5906368364,-0.3573699885,-0.2151536856 C,0,-1.1013792933,0.9449206581,0.3053911612 C,0,-1.7999468687,2.083505713,0.2914704459 H,0,-1.4275251273,3.0195518904,0.680141499 H,0,-2.8023577941,2.1622071608,-0.1047820549 C,0,-2.8295160337,-0.6091157272,-0.6375406075 H,0,-3.6212796424,0.1276979054,-0.6424248764 H,0,-3.1467735396,-1.5727343333,-1.0120519884 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(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8808 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4466 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5301 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.697 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4563 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4854 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3329 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3359 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1358 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5908 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2338 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.3623 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 104.3265 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 111.1861 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 110.3841 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.6192 calculate D2E/DX2 analytically ! ! A9 A(11,2,13) 103.0452 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9652 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 109.0027 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.3785 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.2986 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.475 calculate D2E/DX2 analytically ! ! A15 A(9,3,12) 106.1416 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1134 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7454 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1182 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 117.0874 calculate D2E/DX2 analytically ! ! A20 A(2,11,9) 96.6843 calculate D2E/DX2 analytically ! ! A21 A(2,11,10) 106.6462 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 111.5745 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 111.9343 calculate D2E/DX2 analytically ! ! A24 A(3,12,17) 122.4163 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 125.6478 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.6318 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 122.5185 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 124.8457 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 123.6929 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 123.4292 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8765 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 123.5851 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 123.4164 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9984 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.8558 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -59.729 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 50.6873 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -2.0222 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 118.1046 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -131.4791 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 178.1348 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -177.7654 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) 57.7482 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,10) -57.1788 calculate D2E/DX2 analytically ! ! D13 D(8,2,11,9) 179.8558 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,10) 64.9288 calculate D2E/DX2 analytically ! ! D15 D(13,2,11,9) -58.4868 calculate D2E/DX2 analytically ! ! D16 D(13,2,11,10) -173.4138 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) -45.2133 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 135.4819 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) -174.5343 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,14) 6.1609 calculate D2E/DX2 analytically ! ! D21 D(11,2,13,12) 66.0233 calculate D2E/DX2 analytically ! ! D22 D(11,2,13,14) -113.2815 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 178.1604 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -0.1944 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 62.7759 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) -115.5789 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) -52.3277 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) 129.3175 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) -52.9815 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) -175.6715 calculate D2E/DX2 analytically ! ! D31 D(12,3,9,11) 63.5585 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 54.2705 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,17) -125.2993 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -175.9453 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,17) 4.4849 calculate D2E/DX2 analytically ! ! D36 D(9,3,12,13) -62.6885 calculate D2E/DX2 analytically ! ! D37 D(9,3,12,17) 117.7417 calculate D2E/DX2 analytically ! ! D38 D(3,9,11,2) -3.9228 calculate D2E/DX2 analytically ! ! D39 D(3,9,11,10) 106.9621 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) -6.2329 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,14) 173.0528 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,2) 173.3202 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -7.3941 calculate D2E/DX2 analytically ! ! D44 D(3,12,17,18) 179.446 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,19) -0.6043 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) -0.0629 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 179.8868 calculate D2E/DX2 analytically ! ! D48 D(2,13,14,15) -1.1194 calculate D2E/DX2 analytically ! ! D49 D(2,13,14,16) 179.3344 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,15) 179.6625 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,16) 0.1163 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 0.474059 -0.344704 1.713836 2 6 0 0.301041 0.861698 0.849902 3 6 0 -0.493713 -1.424043 -0.208446 4 6 0 0.074309 -1.513083 1.185457 5 1 0 0.936315 -0.224003 2.686654 6 1 0 0.153573 -2.479997 1.659852 7 1 0 -0.793137 -2.393218 -0.654210 8 1 0 0.646451 1.795839 1.327718 9 8 0 0.535375 -0.948303 -1.106944 10 8 0 2.686902 0.235131 -0.219089 11 16 0 1.329249 0.489576 -0.680426 12 6 0 -1.590637 -0.357370 -0.215154 13 6 0 -1.101379 0.944921 0.305391 14 6 0 -1.799947 2.083506 0.291470 15 1 0 -1.427525 3.019552 0.680141 16 1 0 -2.802358 2.162207 -0.104782 17 6 0 -2.829516 -0.609116 -0.637541 18 1 0 -3.621280 0.127698 -0.642425 19 1 0 -3.146774 -1.572734 -1.012052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493895 0.000000 3 C 2.407640 2.641278 0.000000 4 C 1.343166 2.409064 1.507828 0.000000 5 H 1.083800 2.226202 3.444805 2.158326 0.000000 6 H 2.159885 3.441612 2.241552 1.079933 2.599330 7 H 3.377846 3.748875 1.107998 2.216185 4.342565 8 H 2.181910 1.104643 3.745320 3.361034 2.451630 9 O 2.885289 2.675868 1.446599 2.405548 3.882879 10 O 2.994842 2.688431 3.587378 3.443057 3.423259 11 S 2.675792 1.880848 2.684752 3.011152 3.464220 12 C 2.825621 2.489762 1.530058 2.463621 3.850164 13 C 2.475653 1.506719 2.499055 2.863309 3.344995 14 C 3.618070 2.493754 3.776117 4.153011 4.306812 15 H 4.000346 2.770034 4.626784 4.801628 4.487146 16 H 4.508535 3.497689 4.266354 4.842281 5.240590 17 C 4.063557 3.765125 2.510818 3.545797 5.037863 18 H 4.748361 4.260328 3.518226 4.437419 5.654921 19 H 4.695632 4.613108 2.776080 3.899741 5.671959 6 7 8 9 10 6 H 0.000000 7 H 2.501734 0.000000 8 H 4.316946 4.852696 0.000000 9 O 3.185439 2.014371 3.670182 0.000000 10 O 4.161742 4.382718 2.998643 2.611105 0.000000 11 S 3.959480 3.579904 2.491020 1.696954 1.456295 12 C 3.326178 2.230124 3.467179 2.380004 4.318380 13 C 3.890955 3.486979 2.196390 2.873665 3.889724 14 C 5.149200 4.684980 2.672345 4.074452 4.879444 15 H 5.805579 5.610795 2.493633 4.773942 5.048774 16 H 5.779405 5.009066 3.752408 4.671195 5.818819 17 C 4.204406 2.707423 4.661373 3.414364 5.596313 18 H 5.133231 3.788608 4.987754 4.318719 6.323283 19 H 4.342175 2.518104 5.586624 3.735925 6.158647 11 12 13 14 15 11 S 0.000000 12 C 3.075634 0.000000 13 C 2.662166 1.485362 0.000000 14 C 3.643770 2.501670 1.335877 0.000000 15 H 3.981422 3.497393 2.133285 1.079790 0.000000 16 H 4.494356 2.797985 2.131515 1.080758 1.800364 17 C 4.301661 1.332895 2.508108 3.028743 4.107200 18 H 4.963883 2.131047 2.813558 2.831006 3.863232 19 H 4.939421 2.129253 3.501126 4.108674 5.187333 16 17 18 19 16 H 0.000000 17 C 2.822198 0.000000 18 H 2.258079 1.081577 0.000000 19 H 3.858957 1.081421 1.803677 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 0.541117 -0.127376 1.716508 2 6 0 0.334553 0.960016 0.713197 3 6 0 -0.401732 -1.457390 -0.055165 4 6 0 0.171277 -1.361354 1.336231 5 1 0 1.002003 0.122779 2.664996 6 1 0 0.277005 -2.260961 1.924266 7 1 0 -0.676372 -2.481054 -0.378190 8 1 0 0.656153 1.954013 1.072056 9 8 0 0.612608 -1.067985 -1.010219 10 8 0 2.733944 0.270149 -0.284133 11 16 0 1.369111 0.431232 -0.765879 12 6 0 -1.526445 -0.428296 -0.185798 13 6 0 -1.070680 0.939923 0.169951 14 6 0 -1.799089 2.049832 0.021329 15 1 0 -1.450719 3.035571 0.291333 16 1 0 -2.804033 2.053678 -0.376303 17 6 0 -2.759103 -0.761647 -0.567949 18 1 0 -3.570051 -0.051706 -0.658256 19 1 0 -3.051572 -1.771589 -0.820835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651817 0.9800489 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 351.2264855787 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Extra\endo\exy_endo_product_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880979583E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-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 4.422855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845601 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830683 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818491 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659602 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047431 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909697 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384550 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834863 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320848 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.062008 2 C -0.422855 3 C 0.161631 4 C -0.269315 5 H 0.154399 6 H 0.169317 7 H 0.149294 8 H 0.181509 9 O -0.572709 10 O -0.659602 11 S 1.187507 12 C -0.047431 13 C 0.090303 14 C -0.384550 15 H 0.161806 16 H 0.165137 17 C -0.320848 18 H 0.159421 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 0.310925 4 C -0.099998 9 O -0.572709 10 O -0.659602 11 S 1.187507 12 C -0.047431 13 C 0.090303 14 C -0.057606 17 C -0.002433 APT charges: 1 1 C 0.005142 2 C -0.587319 3 C 0.368123 4 C -0.387701 5 H 0.172483 6 H 0.204253 7 H 0.105456 8 H 0.174033 9 O -0.777550 10 O -0.775104 11 S 1.476253 12 C -0.057781 13 C 0.227688 14 C -0.514757 15 H 0.210540 16 H 0.186285 17 C -0.411256 18 H 0.174688 19 H 0.206537 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177625 2 C -0.413285 3 C 0.473579 4 C -0.183448 9 O -0.777550 10 O -0.775104 11 S 1.476253 12 C -0.057781 13 C 0.227688 14 C -0.117933 17 C -0.030031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264855787D+02 E-N=-6.304227933774D+02 KE=-3.450288715567D+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 --- -0.6206 -0.2294 -0.1783 0.6663 0.9596 1.2900 Low frequencies --- 61.5195 114.7518 173.0967 Diagonal vibrational polarizability: 21.1069512 26.0207768 22.2791211 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 -- 61.5195 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 0.09 -0.03 -0.06 0.05 -0.03 0.00 -0.10 4 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 -0.20 0.00 -0.03 5 1 0.04 0.11 0.00 -0.03 -0.21 0.12 -0.20 0.01 -0.03 6 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 -0.35 0.03 0.03 7 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 -0.06 0.01 -0.12 8 1 0.05 0.03 -0.10 0.04 -0.14 0.22 0.06 -0.03 -0.14 9 8 0.02 -0.10 0.09 0.06 -0.10 0.13 0.15 -0.12 0.05 10 8 0.00 0.02 -0.10 0.01 0.31 -0.26 0.10 0.25 0.05 11 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 0.10 -0.08 -0.04 12 6 0.03 0.02 -0.04 0.02 0.00 0.01 -0.01 0.03 -0.10 13 6 -0.01 0.01 0.05 0.07 -0.02 0.03 0.01 0.02 -0.09 14 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 -0.06 0.01 0.18 15 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 -0.06 -0.02 0.28 16 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 -0.11 0.03 0.30 17 6 0.10 0.06 -0.30 0.02 0.08 -0.06 -0.10 0.02 0.21 18 1 0.13 0.08 -0.45 0.06 0.12 -0.08 -0.12 0.03 0.37 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 -- 19.7620 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 -0.07 -0.04 0.06 -0.14 0.01 0.09 -0.01 0.01 0.03 4 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 -0.08 0.02 0.05 5 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 -0.15 0.06 0.07 6 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 -0.20 0.04 0.10 7 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 0.04 0.00 0.03 8 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 0.05 -0.03 -0.06 9 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 -0.12 0.09 -0.07 10 8 -0.11 0.29 0.34 0.29 0.11 -0.15 0.01 0.05 0.02 11 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 0.02 -0.01 -0.03 12 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 -0.04 -0.01 0.02 13 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 -0.02 -0.01 14 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 0.19 0.11 0.08 15 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 0.41 0.03 0.10 16 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 0.16 0.34 0.16 17 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 0.04 -0.25 -0.04 18 1 0.04 0.17 -0.15 -0.06 0.16 -0.22 -0.09 -0.42 -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 4.6307 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 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 5 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 6 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 7 1 -0.09 0.05 -0.06 0.21 -0.10 0.00 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 9 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 10 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 11 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 12 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 13 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 14 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 15 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 16 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 17 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 18 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 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 -- 445.7069 470.3732 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 -0.03 -0.02 0.02 0.02 0.04 -0.14 0.00 0.14 0.04 4 6 -0.02 0.04 0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 1 0.28 -0.06 -0.05 0.21 0.01 0.03 0.05 -0.03 0.17 6 1 -0.06 0.05 0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 7 1 -0.03 -0.04 0.11 0.05 -0.01 0.01 0.05 0.12 0.04 8 1 -0.02 0.04 0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 8 -0.12 0.03 -0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 10 8 -0.02 0.03 -0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 11 16 -0.06 -0.02 0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 12 6 0.08 0.03 -0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 13 6 0.14 0.01 -0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 14 6 0.00 -0.05 0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 15 1 -0.24 -0.09 0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 16 1 0.08 -0.09 -0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 17 6 0.02 -0.03 0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 18 1 0.06 -0.01 -0.21 -0.18 -0.08 0.47 -0.15 -0.06 0.02 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 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2853 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 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 5 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 6 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 8 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 9 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 10 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 11 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 12 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 13 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 14 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 15 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 16 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 17 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 18 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 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 699.5868 752.8090 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3100 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 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 0.11 -0.09 -0.04 0.31 -0.21 -0.08 0.31 -0.19 -0.05 6 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 7 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 8 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 8 0.12 0.19 0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 10 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 11 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 12 6 0.01 -0.03 0.01 0.09 -0.03 -0.12 -0.11 -0.07 0.35 13 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 14 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 15 1 0.19 0.02 -0.32 0.24 0.02 -0.33 -0.10 -0.07 0.41 16 1 -0.10 -0.02 0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 17 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 18 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 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 4.8999 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 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 5 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 6 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.23 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 11 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 12 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 13 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 14 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 15 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 16 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 17 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 18 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 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 947.8029 965.3815 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 0.00 -0.17 -0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 4 6 0.04 0.03 -0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 5 1 0.16 0.06 -0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 6 1 -0.10 0.16 0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 7 1 0.13 -0.16 -0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 8 1 -0.13 -0.03 -0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 8 0.02 0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.02 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 13 6 0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 14 6 0.04 0.01 0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 15 1 -0.13 0.07 -0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 16 1 0.03 -0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 17 6 -0.04 0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 18 1 -0.42 -0.40 -0.18 -0.20 -0.18 -0.08 0.00 0.01 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 -- 1027.2303 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1028 35.1284 108.4675 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 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 4 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 5 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 6 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 0.04 7 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.06 0.03 -0.11 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 0.03 0.02 -0.08 9 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 10 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 13 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 14 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 15 1 -0.14 0.06 0.06 0.24 0.08 -0.60 -0.07 -0.03 0.19 16 1 -0.01 -0.11 0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 17 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 18 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 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 -- 1069.4482 1076.7638 1086.2637 Red. masses -- 1.7458 4.2552 1.6084 Frc consts -- 1.1764 2.9068 1.1182 IR Inten -- 36.4400 180.4224 53.6615 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 0.03 0.05 0.14 0.00 0.04 0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 5 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 6 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 7 1 0.24 -0.19 0.70 0.15 -0.01 0.04 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 9 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 10 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 11 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 12 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 13 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 14 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 15 1 -0.02 -0.01 0.06 -0.10 0.08 -0.10 0.05 -0.05 0.08 16 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 17 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 18 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 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 1192.4119 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1241 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 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 6 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 0.00 0.06 0.09 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.35 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 13 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 14 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 15 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 16 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 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 -- 1198.2813 1230.0016 1262.9240 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0860 8.1101 42.6328 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 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 6 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 8 0.00 0.03 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 10 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 13 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 16 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 17 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 18 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 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 1313.6126 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9225 7.3900 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 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 4 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 5 1 -0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 6 1 -0.19 -0.29 -0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 7 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 9 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 13 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 14 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 15 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 16 1 -0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 0.57 0.08 17 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 18 1 -0.16 -0.20 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 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 1734.3112 1790.8077 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4848 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 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 8 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.24 0.00 0.07 13 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 14 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 15 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 16 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 17 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.05 -0.06 18 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 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 2706.3467 2719.9505 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6748 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 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 6 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 15 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 16 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 17 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 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 2728.9465 2756.4582 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1013 70.6766 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 0.01 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 -0.03 0.01 5 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 7 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 15 1 -0.03 -0.11 -0.03 0.17 0.59 0.14 0.00 -0.01 0.00 16 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 17 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 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 2781.2635 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4931 145.1151 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 6 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 7 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 15 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 16 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 17 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 18 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810371841.480752089.15273 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= 0.134483 (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 -105.591301 Total V=0 0.100061D+17 16.000264 36.841970 Vib (Bot) 0.221756D-59 -59.654125 -137.358699 Vib (Bot) 1 0.335610D+01 0.525835 1.210780 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 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 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 5.074572 Vib (V=0) 1 0.389314D+01 0.590300 1.359217 Vib (V=0) 2 0.235177D+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 -0.000005750 0.000017766 -0.000012777 2 6 -0.000003590 -0.000006578 0.000028358 3 6 -0.000018953 0.000011531 0.000011793 4 6 0.000010281 -0.000009775 -0.000004552 5 1 0.000003238 -0.000002484 0.000002376 6 1 -0.000000702 0.000002424 -0.000000760 7 1 -0.000001466 -0.000000644 -0.000002692 8 1 0.000000451 -0.000000571 -0.000002523 9 8 0.000017047 0.000001997 -0.000000999 10 8 -0.000022870 0.000004449 -0.000007272 11 16 0.000019517 -0.000014847 -0.000003527 12 6 0.000001585 -0.000003743 -0.000004734 13 6 -0.000000472 -0.000004675 -0.000005999 14 6 -0.000006245 0.000001816 0.000005002 15 1 0.000001416 0.000001913 -0.000000734 16 1 0.000000931 0.000001182 -0.000002387 17 6 0.000006138 0.000001874 -0.000003717 18 1 0.000000246 -0.000000728 0.000001839 19 1 -0.000000802 -0.000000908 0.000003307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028358 RMS 0.000008405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024402 RMS 0.000003847 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= 60.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007154 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 -0.00007 -0.00007 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 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R5 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R6 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R7 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R8 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R9 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R10 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R11 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R12 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R13 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R14 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R15 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R16 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R19 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 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 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A5 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A6 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A7 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A8 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A9 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A10 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A11 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A12 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A13 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A14 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A15 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A16 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A17 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A18 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A19 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A20 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A21 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A22 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A23 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A24 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A25 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A26 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A27 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A28 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A29 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A30 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A31 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A32 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A33 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A34 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 D1 -3.13908 0.00000 0.00000 0.00007 0.00007 -3.13901 D2 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D3 0.88466 0.00000 0.00000 -0.00007 -0.00007 0.88459 D4 -0.03529 0.00000 0.00000 -0.00002 -0.00002 -0.03532 D5 2.06131 0.00000 0.00000 -0.00006 -0.00006 2.06125 D6 -2.29474 0.00000 0.00000 -0.00016 -0.00016 -2.29490 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 1.00790 0.00000 0.00000 -0.00010 -0.00010 1.00780 D12 -0.99796 0.00000 0.00000 -0.00013 -0.00013 -0.99809 D13 3.13908 0.00000 0.00000 -0.00008 -0.00008 3.13900 D14 1.13322 0.00000 0.00000 -0.00011 -0.00011 1.13311 D15 -1.02079 0.00000 0.00000 -0.00013 -0.00013 -1.02091 D16 -3.02664 0.00000 0.00000 -0.00016 -0.00016 -3.02680 D17 -0.78912 0.00000 0.00000 0.00008 0.00008 -0.78904 D18 2.36461 0.00000 0.00000 0.00008 0.00008 2.36468 D19 -3.04620 0.00000 0.00000 -0.00007 -0.00007 -3.04627 D20 0.10753 0.00000 0.00000 -0.00008 -0.00008 0.10745 D21 1.15232 0.00000 0.00000 0.00001 0.00001 1.15234 D22 -1.97714 0.00000 0.00000 0.00000 0.00000 -1.97713 D23 3.10949 0.00000 0.00000 0.00005 0.00005 3.10953 D24 -0.00339 0.00000 0.00000 0.00004 0.00004 -0.00335 D25 1.09565 0.00001 0.00000 0.00014 0.00014 1.09579 D26 -2.01723 0.00000 0.00000 0.00014 0.00014 -2.01709 D27 -0.91329 0.00000 0.00000 0.00010 0.00010 -0.91319 D28 2.25702 0.00000 0.00000 0.00010 0.00010 2.25712 D29 -0.92470 0.00000 0.00000 -0.00022 -0.00022 -0.92492 D30 -3.06605 0.00000 0.00000 -0.00017 -0.00017 -3.06622 D31 1.10931 0.00000 0.00000 -0.00015 -0.00015 1.10916 D32 0.94720 0.00000 0.00000 -0.00008 -0.00008 0.94712 D33 -2.18689 0.00000 0.00000 -0.00001 -0.00001 -2.18690 D34 -3.07082 0.00000 0.00000 0.00000 0.00000 -3.07082 D35 0.07828 0.00000 0.00000 0.00007 0.00007 0.07835 D36 -1.09412 0.00000 0.00000 -0.00002 -0.00002 -1.09414 D37 2.05498 0.00000 0.00000 0.00005 0.00005 2.05503 D38 -0.06847 0.00000 0.00000 0.00019 0.00019 -0.06828 D39 1.86684 0.00000 0.00000 0.00019 0.00019 1.86703 D40 -0.10879 0.00000 0.00000 0.00000 0.00000 -0.10879 D41 3.02034 0.00000 0.00000 0.00000 0.00000 3.02035 D42 3.02501 0.00000 0.00000 -0.00007 -0.00007 3.02493 D43 -0.12905 0.00000 0.00000 -0.00007 -0.00007 -0.12912 D44 3.13192 0.00000 0.00000 -0.00005 -0.00005 3.13187 D45 -0.01055 0.00000 0.00000 0.00004 0.00004 -0.01050 D46 -0.00110 0.00000 0.00000 0.00003 0.00003 -0.00107 D47 3.13962 0.00000 0.00000 0.00012 0.00012 3.13974 D48 -0.01954 0.00000 0.00000 0.00000 0.00000 -0.01953 D49 3.12998 0.00000 0.00000 -0.00008 -0.00008 3.12989 D50 3.13570 0.00000 0.00000 0.00000 0.00000 3.13570 D51 0.00203 0.00000 0.00000 -0.00009 -0.00009 0.00194 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.207341D-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(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8808 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4466 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5301 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,11) 1.697 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4563 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0798 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1358 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5908 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2338 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.3623 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.3265 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.1861 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.3841 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6192 -DE/DX = 0.0 ! ! A9 A(11,2,13) 103.0452 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9652 -DE/DX = 0.0 ! ! A11 A(4,3,9) 109.0027 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.3785 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.2986 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.475 -DE/DX = 0.0 ! ! A15 A(9,3,12) 106.1416 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1134 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7454 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1182 -DE/DX = 0.0 ! ! A19 A(3,9,11) 117.0874 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.6843 -DE/DX = 0.0 ! ! A21 A(2,11,10) 106.6462 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.5745 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9343 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.4163 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.6478 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6318 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.5185 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.8457 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.6929 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4292 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8765 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.5851 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.4164 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9984 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8558 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -59.729 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.6873 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0222 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 118.1046 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -131.4791 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1348 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7654 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 57.7482 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) -57.1788 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 179.8558 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) 64.9288 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -58.4868 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) -173.4138 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -45.2133 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 135.4819 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -174.5343 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 6.1609 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 66.0233 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -113.2815 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.1604 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.1944 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 62.7759 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -115.5789 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -52.3277 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 129.3175 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -52.9815 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) -175.6715 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 63.5585 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 54.2705 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -125.2993 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -175.9453 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) 4.4849 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -62.6885 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 117.7417 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) -3.9228 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) 106.9621 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -6.2329 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 173.0528 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) 173.3202 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -7.3941 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) 179.446 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.6043 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -0.0629 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.8868 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -1.1194 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 179.3344 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) 179.6625 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:38:10 2017.