Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6800. 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 07-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.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 0.54125 -0.12848 1.71653 C 0.33483 0.95958 0.71397 C -0.40207 -1.45735 -0.05574 C 0.17106 -1.36214 1.33573 H 1.0031 0.12081 2.66486 H 0.27734 -2.26219 1.923 H -0.67716 -2.48086 -0.37908 H 0.65664 1.95329 1.07334 C -1.5266 -0.42796 -0.18569 C -1.07028 0.94002 0.17041 O 0.61244 -1.06803 -1.01056 S 1.3689 0.43146 -0.76568 C -2.42991 -0.72735 -1.11885 H -2.73467 -1.73884 -1.34996 H -2.9339 0.01423 -1.72368 C -1.85746 1.90528 0.65338 H -1.50509 2.89286 0.91122 H -2.91517 1.77644 0.83409 O 1.26811 1.46699 -2.07198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 estimate D2E/DX2 ! ! R2 R(1,4) 1.3431 estimate D2E/DX2 ! ! R3 R(1,5) 1.0839 estimate D2E/DX2 ! ! R4 R(2,8) 1.1046 estimate D2E/DX2 ! ! R5 R(2,10) 1.5067 estimate D2E/DX2 ! ! R6 R(2,12) 1.8808 estimate D2E/DX2 ! ! R7 R(3,4) 1.5079 estimate D2E/DX2 ! ! R8 R(3,7) 1.1081 estimate D2E/DX2 ! ! R9 R(3,9) 1.5301 estimate D2E/DX2 ! ! R10 R(3,11) 1.4465 estimate D2E/DX2 ! ! R11 R(4,6) 1.0799 estimate D2E/DX2 ! ! R12 R(9,10) 1.4854 estimate D2E/DX2 ! ! R13 R(9,13) 1.3328 estimate D2E/DX2 ! ! R14 R(10,16) 1.3359 estimate D2E/DX2 ! ! R15 R(11,12) 1.6972 estimate D2E/DX2 ! ! R16 R(12,19) 1.67 estimate D2E/DX2 ! ! R17 R(13,14) 1.0814 estimate D2E/DX2 ! ! R18 R(13,15) 1.0816 estimate D2E/DX2 ! ! R19 R(16,17) 1.0798 estimate D2E/DX2 ! ! R20 R(16,18) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1446 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.591 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2231 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.3676 estimate D2E/DX2 ! ! A5 A(1,2,10) 111.1935 estimate D2E/DX2 ! ! A6 A(1,2,12) 104.3288 estimate D2E/DX2 ! ! A7 A(8,2,10) 113.624 estimate D2E/DX2 ! ! A8 A(8,2,12) 110.3876 estimate D2E/DX2 ! ! A9 A(10,2,12) 103.0187 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.9587 estimate D2E/DX2 ! ! A11 A(4,3,9) 108.3751 estimate D2E/DX2 ! ! A12 A(4,3,11) 108.9988 estimate D2E/DX2 ! ! A13 A(7,3,9) 114.4686 estimate D2E/DX2 ! ! A14 A(7,3,11) 103.3032 estimate D2E/DX2 ! ! A15 A(9,3,11) 106.16 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.1115 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.7469 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1171 estimate D2E/DX2 ! ! A19 A(3,9,10) 111.929 estimate D2E/DX2 ! ! A20 A(3,9,13) 113.982 estimate D2E/DX2 ! ! A21 A(10,9,13) 125.6565 estimate D2E/DX2 ! ! A22 A(2,10,9) 112.6391 estimate D2E/DX2 ! ! A23 A(2,10,16) 114.1868 estimate D2E/DX2 ! ! A24 A(9,10,16) 124.8259 estimate D2E/DX2 ! ! A25 A(3,11,12) 117.0731 estimate D2E/DX2 ! ! A26 A(2,12,11) 96.6922 estimate D2E/DX2 ! ! A27 A(2,12,19) 114.0834 estimate D2E/DX2 ! ! A28 A(11,12,19) 114.0834 estimate D2E/DX2 ! ! A29 A(9,13,14) 123.4182 estimate D2E/DX2 ! ! A30 A(9,13,15) 123.5962 estimate D2E/DX2 ! ! A31 A(14,13,15) 112.9855 estimate D2E/DX2 ! ! A32 A(10,16,17) 123.7026 estimate D2E/DX2 ! ! A33 A(10,16,18) 123.4365 estimate D2E/DX2 ! ! A34 A(17,16,18) 112.8595 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.862 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 50.6635 estimate D2E/DX2 ! ! D3 D(4,1,2,12) -59.7266 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -2.0756 estimate D2E/DX2 ! ! D5 D(5,1,2,10) -131.5502 estimate D2E/DX2 ! ! D6 D(5,1,2,12) 118.0598 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0857 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 178.0873 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -177.7063 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.4667 estimate D2E/DX2 ! ! D11 D(1,2,10,9) -45.1768 estimate D2E/DX2 ! ! D12 D(1,2,10,16) 104.7774 estimate D2E/DX2 ! ! D13 D(8,2,10,9) -174.5157 estimate D2E/DX2 ! ! D14 D(8,2,10,16) -24.5615 estimate D2E/DX2 ! ! D15 D(12,2,10,9) 66.052 estimate D2E/DX2 ! ! D16 D(12,2,10,16) -143.9939 estimate D2E/DX2 ! ! D17 D(1,2,12,11) 57.7204 estimate D2E/DX2 ! ! D18 D(1,2,12,19) 177.8851 estimate D2E/DX2 ! ! D19 D(8,2,12,11) 179.8376 estimate D2E/DX2 ! ! D20 D(8,2,12,19) -59.9977 estimate D2E/DX2 ! ! D21 D(10,2,12,11) -58.5129 estimate D2E/DX2 ! ! D22 D(10,2,12,19) 61.6517 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 178.1707 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -0.132 estimate D2E/DX2 ! ! D25 D(9,3,4,1) -52.3345 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 129.3628 estimate D2E/DX2 ! ! D27 D(11,3,4,1) 62.787 estimate D2E/DX2 ! ! D28 D(11,3,4,6) -115.5157 estimate D2E/DX2 ! ! D29 D(4,3,9,10) 54.2887 estimate D2E/DX2 ! ! D30 D(4,3,9,13) -155.6164 estimate D2E/DX2 ! ! D31 D(7,3,9,10) -175.9441 estimate D2E/DX2 ! ! D32 D(7,3,9,13) -25.8492 estimate D2E/DX2 ! ! D33 D(11,3,9,10) -62.6736 estimate D2E/DX2 ! ! D34 D(11,3,9,13) 87.4214 estimate D2E/DX2 ! ! D35 D(4,3,11,12) -53.0158 estimate D2E/DX2 ! ! D36 D(7,3,11,12) -175.6988 estimate D2E/DX2 ! ! D37 D(9,3,11,12) 63.528 estimate D2E/DX2 ! ! D38 D(3,9,10,2) -6.266 estimate D2E/DX2 ! ! D39 D(3,9,10,16) -152.4592 estimate D2E/DX2 ! ! D40 D(13,9,10,2) -152.1668 estimate D2E/DX2 ! ! D41 D(13,9,10,16) 61.64 estimate D2E/DX2 ! ! D42 D(3,9,13,14) 34.5838 estimate D2E/DX2 ! ! D43 D(3,9,13,15) -145.3885 estimate D2E/DX2 ! ! D44 D(10,9,13,14) 179.8892 estimate D2E/DX2 ! ! D45 D(10,9,13,15) -0.0831 estimate D2E/DX2 ! ! D46 D(2,10,16,17) 33.9292 estimate D2E/DX2 ! ! D47 D(2,10,16,18) -145.6071 estimate D2E/DX2 ! ! D48 D(9,10,16,17) 179.6698 estimate D2E/DX2 ! ! D49 D(9,10,16,18) 0.1335 estimate D2E/DX2 ! ! D50 D(3,11,12,2) -3.8842 estimate D2E/DX2 ! ! D51 D(3,11,12,19) -124.0488 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 0.541245 -0.128478 1.716528 2 6 0 0.334832 0.959578 0.713965 3 6 0 -0.402069 -1.457349 -0.055741 4 6 0 0.171058 -1.362140 1.335730 5 1 0 1.003100 0.120811 2.664857 6 1 0 0.277337 -2.262188 1.922998 7 1 0 -0.677161 -2.480857 -0.379083 8 1 0 0.656643 1.953292 1.073342 9 6 0 -1.526595 -0.427958 -0.185686 10 6 0 -1.070278 0.940023 0.170407 11 8 0 0.612441 -1.068028 -1.010560 12 16 0 1.368903 0.431456 -0.765678 13 6 0 -2.429910 -0.727348 -1.118850 14 1 0 -2.734673 -1.738839 -1.349959 15 1 0 -2.933896 0.014230 -1.723683 16 6 0 -1.857461 1.905277 0.653384 17 1 0 -1.505093 2.892858 0.911222 18 1 0 -2.915168 1.776445 0.834093 19 8 0 1.268107 1.466987 -2.071976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493856 0.000000 3 C 2.407629 2.641402 0.000000 4 C 1.343119 2.409105 1.507890 0.000000 5 H 1.083874 2.226228 3.444814 2.158244 0.000000 6 H 2.159860 3.441634 2.241599 1.079938 2.599187 7 H 3.377837 3.749063 1.108059 2.216210 4.342525 8 H 2.181919 1.104618 3.745420 3.361061 2.451722 9 C 2.825609 2.489887 1.530062 2.463621 3.850467 10 C 2.475720 1.506709 2.499008 2.863363 3.345487 11 O 2.885279 2.676236 1.446541 2.405493 3.882608 12 S 2.675797 1.880840 2.684760 3.011268 3.463940 13 C 4.150395 3.721388 2.403173 3.632211 5.178935 14 H 4.767414 4.578547 2.682401 3.974682 5.792062 15 H 4.892037 4.185737 3.370122 4.571121 5.896659 16 C 3.319672 2.388339 3.732060 3.905956 3.925958 17 H 3.736909 2.676155 4.590859 4.592897 4.129227 18 H 4.044034 3.353237 4.191049 4.430253 4.630944 19 O 4.174518 2.981599 3.925103 4.562887 4.931532 6 7 8 9 10 6 H 0.000000 7 H 2.501691 0.000000 8 H 4.316950 4.852860 0.000000 9 C 3.326427 2.230097 3.467280 0.000000 10 C 3.891246 3.486961 2.196420 1.485395 0.000000 11 O 3.184977 2.014429 3.670555 2.380248 2.873760 12 S 3.959320 3.580140 2.491043 3.075531 2.661672 13 C 4.351753 2.587310 4.638787 1.332819 2.508169 14 H 4.478654 2.393020 5.568235 2.129176 3.501146 15 H 5.365853 3.623019 4.947250 2.131071 2.813848 16 C 4.851499 4.658032 2.549390 2.501498 1.335903 17 H 5.547545 5.588128 2.362662 3.497355 2.133410 18 H 5.261973 4.960352 3.584180 2.797763 2.131595 19 O 5.554115 4.715446 3.240896 3.867721 3.282380 11 12 13 14 15 11 O 0.000000 12 S 1.697249 0.000000 13 C 3.063280 3.987297 0.000000 14 H 3.430503 4.678771 1.081390 0.000000 15 H 3.775756 4.427858 1.081556 1.803499 0.000000 16 C 4.208285 3.820380 3.224783 4.249995 3.222610 17 H 4.885266 4.138883 4.252338 5.298813 4.155804 18 H 4.892627 4.766710 3.212234 4.142448 3.106118 19 O 2.825386 1.670000 4.404416 5.178887 4.459668 16 17 18 19 16 C 0.000000 17 H 1.079797 0.000000 18 H 1.080739 1.800177 0.000000 19 O 4.169995 4.315463 5.103017 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 -0.082460 -0.858334 1.796195 2 6 0 0.321406 0.441362 1.180334 3 6 0 -0.675297 -1.350538 -0.484804 4 6 0 -0.589773 -1.777748 0.958771 5 1 0 0.085021 -1.003837 2.857120 6 1 0 -0.902605 -2.774856 1.231126 7 1 0 -1.064496 -2.122014 -1.178448 8 1 0 0.734192 1.161856 1.908811 9 6 0 -1.412253 -0.011166 -0.548592 10 6 0 -0.785984 1.009017 0.330847 11 8 0 0.659893 -1.099459 -0.981502 12 16 0 1.628417 -0.030394 -0.087234 13 6 0 -1.999706 0.228632 -1.720685 14 1 0 -2.443630 -0.543905 -2.333484 15 1 0 -2.082030 1.214267 -2.158305 16 6 0 -1.433183 2.035436 0.889628 17 1 0 -0.960376 2.764284 1.530875 18 1 0 -2.489285 2.219301 0.752369 19 8 0 2.216612 1.258364 -0.971558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3142794 1.0470089 0.9850662 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 350.1479969855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.341264310916E-01 A.U. after 20 cycles NFock= 19 Conv=0.44D-08 -V/T= 1.0010 ********************************************************************** 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 -- -1.16476 -1.05194 -1.03763 -1.01683 -0.97627 Alpha occ. eigenvalues -- -0.90716 -0.86538 -0.81396 -0.79212 -0.71984 Alpha occ. eigenvalues -- -0.65239 -0.64196 -0.61821 -0.60789 -0.55781 Alpha occ. eigenvalues -- -0.55139 -0.53762 -0.53098 -0.50491 -0.49348 Alpha occ. eigenvalues -- -0.47600 -0.45227 -0.44551 -0.42556 -0.40245 Alpha occ. eigenvalues -- -0.39081 -0.37728 -0.36294 -0.32163 Alpha virt. eigenvalues -- -0.03075 -0.01836 0.00254 0.01680 0.03461 Alpha virt. eigenvalues -- 0.04316 0.10215 0.10327 0.11986 0.12546 Alpha virt. eigenvalues -- 0.12721 0.14159 0.15405 0.16040 0.17307 Alpha virt. eigenvalues -- 0.17413 0.18009 0.18572 0.19180 0.19571 Alpha virt. eigenvalues -- 0.19695 0.20003 0.20241 0.20366 0.20757 Alpha virt. eigenvalues -- 0.21279 0.21862 0.22260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.102234 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.355602 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843291 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239500 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844275 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833476 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 0.845942 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.817249 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.071216 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.934390 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.535444 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.931968 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.283152 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843770 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834775 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.342248 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838482 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836605 19 O 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 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.666380 Mulliken charges: 1 1 C -0.102234 2 C -0.355602 3 C 0.156709 4 C -0.239500 5 H 0.155725 6 H 0.166524 7 H 0.154058 8 H 0.182751 9 C -0.071216 10 C 0.065610 11 O -0.535444 12 S 1.068032 13 C -0.283152 14 H 0.156230 15 H 0.165225 16 C -0.342248 17 H 0.161518 18 H 0.163395 19 O -0.666380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053491 2 C -0.172851 3 C 0.310767 4 C -0.072976 9 C -0.071216 10 C 0.065610 11 O -0.535444 12 S 1.068032 13 C 0.038302 16 C -0.017335 19 O -0.666380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2045 Y= -1.9508 Z= 3.8073 Tot= 5.3451 N-N= 3.501479969855D+02 E-N=-6.285884936903D+02 KE=-3.424527862135D+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 0.002044626 -0.001375318 -0.003374769 2 6 0.016480704 0.005269904 -0.027214494 3 6 -0.003059857 -0.002113663 0.017572286 4 6 0.004912361 0.000132459 0.001083839 5 1 -0.001274973 0.000599446 0.000075273 6 1 -0.000766376 -0.000197052 0.000770978 7 1 0.000940782 -0.000661416 -0.000166543 8 1 0.000791896 0.001307106 -0.000608291 9 6 0.025808819 0.008401802 -0.040664333 10 6 -0.011896775 -0.016641340 0.048677073 11 8 -0.001375676 0.000828826 -0.001274548 12 16 0.009425661 0.067459653 -0.087012817 13 6 -0.016868871 0.004213647 0.000517138 14 1 0.002596216 -0.000543941 -0.003475589 15 1 -0.007392570 0.001819606 0.005756064 16 6 -0.013189193 0.006237173 -0.007462525 17 1 0.000689995 -0.000431088 0.003524696 18 1 -0.003073780 0.003079951 -0.010040262 19 8 -0.004792989 -0.077385757 0.103316826 ------------------------------------------------------------------- Cartesian Forces: Max 0.103316826 RMS 0.025237823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128511881 RMS 0.013929365 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00875 0.01319 0.01363 0.01624 0.01812 Eigenvalues --- 0.02068 0.02411 0.02937 0.02937 0.02977 Eigenvalues --- 0.02977 0.04808 0.05033 0.05173 0.06500 Eigenvalues --- 0.07949 0.08159 0.10453 0.11756 0.12275 Eigenvalues --- 0.14640 0.15971 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16487 0.19686 0.20920 Eigenvalues --- 0.21391 0.21845 0.27646 0.28879 0.29879 Eigenvalues --- 0.31126 0.31951 0.32806 0.33177 0.34188 Eigenvalues --- 0.35530 0.35807 0.35827 0.35905 0.36002 Eigenvalues --- 0.36019 0.37180 0.39757 0.51645 0.58133 Eigenvalues --- 0.58845 RFO step: Lambda=-6.22401664D-02 EMin= 8.74974847D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.07192228 RMS(Int)= 0.00675522 Iteration 2 RMS(Cart)= 0.00658405 RMS(Int)= 0.00114301 Iteration 3 RMS(Cart)= 0.00002190 RMS(Int)= 0.00114293 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82298 0.00049 0.00000 -0.00379 -0.00455 2.81842 R2 2.53813 -0.00053 0.00000 0.00013 -0.00047 2.53765 R3 2.04823 -0.00034 0.00000 -0.00073 -0.00073 2.04750 R4 2.08743 0.00121 0.00000 0.00274 0.00274 2.09017 R5 2.84727 0.01249 0.00000 0.02949 0.02974 2.87701 R6 3.55427 -0.00865 0.00000 -0.01917 -0.01867 3.53560 R7 2.84950 0.00078 0.00000 0.00824 0.00850 2.85800 R8 2.09393 0.00043 0.00000 0.00098 0.00098 2.09490 R9 2.89140 0.00909 0.00000 0.01816 0.01842 2.90982 R10 2.73357 -0.00049 0.00000 -0.00505 -0.00566 2.72791 R11 2.04079 0.00051 0.00000 0.00108 0.00108 2.04186 R12 2.80699 -0.00458 0.00000 -0.01427 -0.01356 2.79343 R13 2.51866 0.01149 0.00000 0.01578 0.01578 2.53445 R14 2.52449 0.01054 0.00000 0.01464 0.01464 2.53913 R15 3.20734 -0.00232 0.00000 -0.00318 -0.00338 3.20395 R16 3.15584 -0.12851 0.00000 -0.24979 -0.24979 2.90605 R17 2.04353 0.00052 0.00000 0.00110 0.00110 2.04464 R18 2.04385 0.00147 0.00000 0.00313 0.00313 2.04698 R19 2.04052 0.00067 0.00000 0.00142 0.00142 2.04194 R20 2.04230 0.00096 0.00000 0.00204 0.00204 2.04434 A1 2.02711 0.00218 0.00000 0.00017 -0.00061 2.02650 A2 2.06980 -0.00157 0.00000 -0.00176 -0.00142 2.06839 A3 2.18556 -0.00056 0.00000 0.00210 0.00243 2.18799 A4 1.97864 0.00110 0.00000 0.00707 0.00690 1.98553 A5 1.94069 -0.00150 0.00000 -0.01414 -0.01362 1.92707 A6 1.82088 -0.00460 0.00000 -0.01749 -0.01697 1.80392 A7 1.98311 -0.00138 0.00000 -0.00581 -0.00570 1.97741 A8 1.92663 0.00046 0.00000 -0.00138 -0.00173 1.92490 A9 1.79802 0.00614 0.00000 0.03334 0.03261 1.83062 A10 2.00641 0.00058 0.00000 0.00093 0.00041 2.00682 A11 1.89150 0.00458 0.00000 0.02276 0.02200 1.91350 A12 1.90239 -0.00241 0.00000 -0.01090 -0.01041 1.89198 A13 1.99785 -0.00182 0.00000 -0.00129 -0.00102 1.99684 A14 1.80298 -0.00055 0.00000 -0.00355 -0.00358 1.79941 A15 1.85284 -0.00101 0.00000 -0.01193 -0.01147 1.84137 A16 2.00908 -0.00253 0.00000 -0.00038 -0.00017 2.00891 A17 2.19470 0.00109 0.00000 -0.00047 -0.00056 2.19414 A18 2.07898 0.00145 0.00000 0.00087 0.00076 2.07974 A19 1.95353 -0.00035 0.00000 -0.00030 -0.00184 1.95169 A20 1.98936 0.01664 0.00000 0.07813 0.07780 2.06717 A21 2.19312 -0.01104 0.00000 -0.01883 -0.02295 2.17016 A22 1.96592 -0.00079 0.00000 0.00509 0.00298 1.96890 A23 1.99294 0.01752 0.00000 0.08045 0.07964 2.07258 A24 2.17862 -0.01049 0.00000 -0.01919 -0.02406 2.15456 A25 2.04331 -0.00073 0.00000 -0.00443 -0.00501 2.03830 A26 1.68760 0.00174 0.00000 0.00691 0.00680 1.69440 A27 1.99113 -0.01751 0.00000 -0.08239 -0.08331 1.90782 A28 1.99113 -0.00209 0.00000 -0.02988 -0.03255 1.95858 A29 2.15405 0.00103 0.00000 0.00415 0.00393 2.15798 A30 2.15716 -0.00081 0.00000 -0.00327 -0.00350 2.15366 A31 1.97197 -0.00022 0.00000 -0.00087 -0.00109 1.97088 A32 2.15902 0.00041 0.00000 0.00173 0.00126 2.16028 A33 2.15437 -0.00034 0.00000 -0.00129 -0.00176 2.15262 A34 1.96977 -0.00004 0.00000 -0.00007 -0.00054 1.96923 D1 -3.13918 -0.00119 0.00000 -0.00793 -0.00752 3.13648 D2 0.88424 0.00110 0.00000 0.00650 0.00639 0.89063 D3 -1.04243 -0.00300 0.00000 -0.01708 -0.01687 -1.05929 D4 -0.03623 0.00008 0.00000 0.00556 0.00592 -0.03030 D5 -2.29598 0.00236 0.00000 0.01999 0.01983 -2.27616 D6 2.06053 -0.00174 0.00000 -0.00359 -0.00343 2.05710 D7 -0.00150 0.00033 0.00000 0.01130 0.01134 0.00984 D8 3.10821 0.00081 0.00000 0.01232 0.01257 3.12078 D9 -3.10156 -0.00100 0.00000 -0.00310 -0.00304 -3.10460 D10 0.00815 -0.00052 0.00000 -0.00209 -0.00181 0.00634 D11 -0.78848 -0.00616 0.00000 -0.06979 -0.07027 -0.85876 D12 1.82871 0.00035 0.00000 0.03057 0.03325 1.86196 D13 -3.04587 -0.00517 0.00000 -0.06212 -0.06314 -3.10901 D14 -0.42868 0.00133 0.00000 0.03824 0.04039 -0.38829 D15 1.15282 -0.00891 0.00000 -0.07858 -0.07896 1.07387 D16 -2.51317 -0.00240 0.00000 0.02178 0.02457 -2.48860 D17 1.00741 0.00365 0.00000 0.01534 0.01556 1.02297 D18 3.10468 -0.00470 0.00000 -0.04799 -0.04718 3.05751 D19 3.13876 0.00245 0.00000 0.01256 0.01281 -3.13161 D20 -1.04716 -0.00590 0.00000 -0.05078 -0.04992 -1.09708 D21 -1.02124 0.00461 0.00000 0.02433 0.02444 -0.99681 D22 1.07603 -0.00374 0.00000 -0.03901 -0.03830 1.03772 D23 3.10967 -0.00134 0.00000 -0.01179 -0.01127 3.09839 D24 -0.00230 -0.00178 0.00000 -0.01270 -0.01240 -0.01470 D25 -0.91341 0.00065 0.00000 0.00717 0.00740 -0.90600 D26 2.25781 0.00021 0.00000 0.00625 0.00628 2.26409 D27 1.09584 0.00064 0.00000 -0.00049 -0.00005 1.09579 D28 -2.01613 0.00019 0.00000 -0.00141 -0.00117 -2.01730 D29 0.94752 -0.00636 0.00000 -0.07160 -0.07175 0.87576 D30 -2.71602 -0.00184 0.00000 0.01524 0.01777 -2.69825 D31 -3.07080 -0.00307 0.00000 -0.05160 -0.05249 -3.12330 D32 -0.45115 0.00146 0.00000 0.03524 0.03703 -0.41412 D33 -1.09386 -0.00529 0.00000 -0.06396 -0.06435 -1.15821 D34 1.52579 -0.00076 0.00000 0.02288 0.02517 1.55096 D35 -0.92530 0.00061 0.00000 0.00134 0.00120 -0.92411 D36 -3.06652 0.00144 0.00000 0.00771 0.00782 -3.05870 D37 1.10877 0.00422 0.00000 0.01620 0.01569 1.12446 D38 -0.10936 0.01027 0.00000 0.09716 0.09653 -0.01284 D39 -2.66091 -0.00742 0.00000 -0.05216 -0.04981 -2.71072 D40 -2.65581 -0.00544 0.00000 -0.03774 -0.03601 -2.69182 D41 1.07582 -0.02312 0.00000 -0.18706 -0.18234 0.89348 D42 0.60360 -0.00908 0.00000 -0.09250 -0.09307 0.51053 D43 -2.53751 -0.01344 0.00000 -0.13483 -0.13539 -2.67290 D44 3.13966 0.00175 0.00000 0.02129 0.02186 -3.12167 D45 -0.00145 -0.00261 0.00000 -0.02103 -0.02046 -0.02191 D46 0.59218 -0.00921 0.00000 -0.09373 -0.09421 0.49796 D47 -2.54132 -0.01549 0.00000 -0.15497 -0.15543 -2.69676 D48 3.13583 0.00319 0.00000 0.03498 0.03544 -3.11191 D49 0.00233 -0.00308 0.00000 -0.02626 -0.02578 -0.02345 D50 -0.06779 -0.00382 0.00000 -0.00682 -0.00651 -0.07430 D51 -2.16506 0.01638 0.00000 0.09690 0.09675 -2.06832 Item Value Threshold Converged? Maximum Force 0.128512 0.000450 NO RMS Force 0.013929 0.000300 NO Maximum Displacement 0.340153 0.001800 NO RMS Displacement 0.073968 0.001200 NO Predicted change in Energy=-3.844638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594759 -0.131390 1.710790 2 6 0 0.375610 0.951386 0.708801 3 6 0 -0.371653 -1.465447 -0.049926 4 6 0 0.213199 -1.364712 1.341160 5 1 0 1.062290 0.123970 2.654270 6 1 0 0.316258 -2.261394 1.935160 7 1 0 -0.646231 -2.490912 -0.369247 8 1 0 0.698635 1.950997 1.054954 9 6 0 -1.494793 -0.425194 -0.215603 10 6 0 -1.060126 0.924220 0.203066 11 8 0 0.646840 -1.088382 -1.000885 12 16 0 1.409975 0.404910 -0.751315 13 6 0 -2.458445 -0.663807 -1.117368 14 1 0 -2.780021 -1.656759 -1.402507 15 1 0 -3.022215 0.119676 -1.608970 16 6 0 -1.908739 1.880956 0.615270 17 1 0 -1.599693 2.877229 0.897261 18 1 0 -2.981599 1.747550 0.654092 19 8 0 1.187309 1.374874 -1.923692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491446 0.000000 3 C 2.411178 2.641051 0.000000 4 C 1.342869 2.406359 1.512388 0.000000 5 H 1.083489 2.222836 3.448929 2.159025 0.000000 6 H 2.159819 3.439394 2.246624 1.080507 2.600700 7 H 3.381413 3.749101 1.108575 2.220909 4.347218 8 H 2.185691 1.106069 3.746780 3.363255 2.455216 9 C 2.857190 2.499580 1.539812 2.494683 3.882837 10 C 2.475114 1.522446 2.499702 2.855840 3.339678 11 O 2.876061 2.675303 1.443548 2.397828 3.873314 12 S 2.648424 1.870958 2.676636 2.990365 3.434796 13 C 4.195712 3.738397 2.477249 3.697744 5.219332 14 H 4.838234 4.606305 2.768811 4.070917 5.864451 15 H 4.915927 4.196310 3.459583 4.623265 5.904101 16 C 3.393701 2.468015 3.742129 3.945111 4.008932 17 H 3.811724 2.765179 4.611299 4.634403 4.213511 18 H 4.175807 3.450757 4.198906 4.512757 4.794765 19 O 3.978618 2.787152 3.742831 4.371897 4.747434 6 7 8 9 10 6 H 0.000000 7 H 2.507859 0.000000 8 H 4.320325 4.854644 0.000000 9 C 3.358172 2.238495 3.474438 0.000000 10 C 3.878494 3.487403 2.207538 1.478221 0.000000 11 O 3.178931 2.009500 3.669739 2.375517 2.900655 12 S 3.939865 3.572078 2.481732 3.068182 2.698504 13 C 4.423708 2.679948 4.639325 1.341172 2.494128 14 H 4.592663 2.513265 5.581762 2.139464 3.492472 15 H 5.419940 3.741308 4.928991 2.138077 2.789365 16 C 4.883829 4.655796 2.645114 2.485966 1.343652 17 H 5.581536 5.597328 2.482959 3.486469 2.141794 18 H 5.346834 4.946285 3.707588 2.772684 2.138541 19 O 5.373259 4.552194 3.072955 3.653968 3.126844 11 12 13 14 15 11 O 0.000000 12 S 1.695459 0.000000 13 C 3.136341 4.029991 0.000000 14 H 3.496818 4.714934 1.081974 0.000000 15 H 3.910388 4.523410 1.083214 1.804717 0.000000 16 C 4.237914 3.880738 3.127304 4.164851 3.047816 17 H 4.937200 4.229452 4.163547 5.219114 3.988591 18 H 4.893571 4.802476 3.037499 3.982405 2.788023 19 O 2.685388 1.537817 4.254163 5.020173 4.403937 16 17 18 19 16 C 0.000000 17 H 1.080550 0.000000 18 H 1.081820 1.801380 0.000000 19 O 4.035834 4.240545 4.915653 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 0.243050 -0.882345 1.764898 2 6 0 0.360495 0.474892 1.157836 3 6 0 -0.447524 -1.434327 -0.478359 4 6 0 -0.173340 -1.861939 0.946173 5 1 0 0.517012 -1.008909 2.805511 6 1 0 -0.295225 -2.900903 1.216716 7 1 0 -0.749706 -2.252340 -1.162815 8 1 0 0.701175 1.252356 1.866974 9 6 0 -1.394325 -0.220004 -0.480952 10 6 0 -0.925168 0.844572 0.431027 11 8 0 0.787271 -0.962060 -1.058078 12 16 0 1.626902 0.233783 -0.198100 13 6 0 -2.157130 -0.007154 -1.563342 14 1 0 -2.509041 -0.797209 -2.213451 15 1 0 -2.516333 0.971832 -1.856451 16 6 0 -1.740322 1.758424 0.984017 17 1 0 -1.399542 2.554656 1.630138 18 1 0 -2.803662 1.801650 0.789662 19 8 0 1.766537 1.537763 -1.001230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3312692 1.0686133 0.9978846 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 351.5228765313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995712 -0.011920 -0.034579 -0.084973 Ang= -10.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.881002545424E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9997 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 -0.000281520 -0.001427957 -0.000397238 2 6 0.001481219 0.005651897 -0.018541106 3 6 -0.009605151 0.000886112 0.010209729 4 6 0.001287077 0.000187571 -0.000885196 5 1 -0.000871771 0.000051109 0.000337862 6 1 -0.000690390 0.000127039 -0.000036698 7 1 -0.000244978 0.000268340 0.000649557 8 1 -0.001094777 0.000072590 -0.000838501 9 6 0.017023781 -0.000908072 -0.037423587 10 6 -0.007532807 -0.003172194 0.044115693 11 8 0.000025557 -0.002918850 0.000005201 12 16 -0.000634774 0.039818947 -0.046037239 13 6 -0.004888987 0.001508245 0.011253322 14 1 0.003544338 0.000446176 -0.002941876 15 1 -0.003383370 0.000267364 0.004881645 16 6 0.001439070 -0.000443720 -0.011768775 17 1 0.000698837 -0.002000654 0.003770985 18 1 0.000133588 0.001569716 -0.006595505 19 8 0.003595059 -0.039983658 0.050241726 ------------------------------------------------------------------- Cartesian Forces: Max 0.050241726 RMS 0.014839922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064042413 RMS 0.007017201 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.29D-02 DEPred=-3.84D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 5.0454D-01 1.4977D+00 Trust test= 1.12D+00 RLast= 4.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00860 0.01319 0.01340 0.01465 0.01796 Eigenvalues --- 0.02067 0.02317 0.02900 0.02960 0.02967 Eigenvalues --- 0.03058 0.04830 0.05094 0.05451 0.06740 Eigenvalues --- 0.08073 0.08232 0.10611 0.11789 0.12271 Eigenvalues --- 0.14444 0.15983 0.15986 0.15995 0.16000 Eigenvalues --- 0.16000 0.16004 0.17201 0.20197 0.20720 Eigenvalues --- 0.21828 0.22506 0.26524 0.28104 0.29014 Eigenvalues --- 0.30302 0.31306 0.32790 0.32946 0.33224 Eigenvalues --- 0.34497 0.35530 0.35813 0.35841 0.35922 Eigenvalues --- 0.36004 0.36039 0.37187 0.51641 0.58432 Eigenvalues --- 0.60571 RFO step: Lambda=-6.56486804D-03 EMin= 8.59889472D-03 Quartic linear search produced a step of 0.74085. Iteration 1 RMS(Cart)= 0.05591520 RMS(Int)= 0.00526075 Iteration 2 RMS(Cart)= 0.00634408 RMS(Int)= 0.00220194 Iteration 3 RMS(Cart)= 0.00004430 RMS(Int)= 0.00220182 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00220182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81842 0.00124 -0.00337 0.00887 0.00374 2.82216 R2 2.53765 -0.00020 -0.00035 0.00132 -0.00024 2.53742 R3 2.04750 -0.00007 -0.00054 0.00035 -0.00018 2.04731 R4 2.09017 -0.00052 0.00203 -0.00528 -0.00325 2.08692 R5 2.87701 -0.00451 0.02203 -0.05696 -0.03420 2.84280 R6 3.53560 -0.00179 -0.01383 0.01376 0.00075 3.53635 R7 2.85800 -0.00123 0.00630 -0.01027 -0.00321 2.85479 R8 2.09490 -0.00037 0.00072 -0.00288 -0.00215 2.09275 R9 2.90982 -0.00437 0.01365 -0.04539 -0.03090 2.87892 R10 2.72791 0.00055 -0.00419 0.00499 -0.00045 2.72746 R11 2.04186 -0.00019 0.00080 -0.00192 -0.00112 2.04074 R12 2.79343 0.00155 -0.01004 0.01485 0.00642 2.79985 R13 2.53445 -0.00587 0.01169 -0.03066 -0.01896 2.51548 R14 2.53913 -0.00653 0.01085 -0.03186 -0.02101 2.51812 R15 3.20395 0.00208 -0.00251 0.01536 0.01204 3.21599 R16 2.90605 -0.06404 -0.18506 -0.04284 -0.22790 2.67815 R17 2.04464 -0.00069 0.00082 -0.00430 -0.00348 2.04115 R18 2.04698 -0.00026 0.00232 -0.00420 -0.00188 2.04510 R19 2.04194 -0.00066 0.00105 -0.00446 -0.00340 2.03854 R20 2.04434 -0.00056 0.00151 -0.00459 -0.00308 2.04127 A1 2.02650 0.00044 -0.00045 0.00174 -0.00051 2.02599 A2 2.06839 -0.00011 -0.00105 0.00264 0.00242 2.07081 A3 2.18799 -0.00031 0.00180 -0.00427 -0.00165 2.18634 A4 1.98553 0.00135 0.00511 0.01417 0.01874 2.00427 A5 1.92707 -0.00232 -0.01009 -0.02145 -0.03063 1.89644 A6 1.80392 -0.00073 -0.01257 0.02059 0.00870 1.81261 A7 1.97741 -0.00100 -0.00423 -0.01573 -0.01993 1.95748 A8 1.92490 -0.00014 -0.00128 0.01028 0.00825 1.93315 A9 1.83062 0.00305 0.02416 -0.00551 0.01765 1.84827 A10 2.00682 0.00005 0.00031 -0.00103 -0.00172 2.00510 A11 1.91350 0.00073 0.01630 -0.01350 0.00177 1.91527 A12 1.89198 -0.00008 -0.00771 0.00222 -0.00475 1.88723 A13 1.99684 -0.00014 -0.00075 -0.00434 -0.00471 1.99213 A14 1.79941 0.00004 -0.00265 0.01672 0.01411 1.81351 A15 1.84137 -0.00075 -0.00850 0.00305 -0.00448 1.83689 A16 2.00891 -0.00034 -0.00013 0.00368 0.00418 2.01308 A17 2.19414 0.00042 -0.00041 0.00159 0.00088 2.19502 A18 2.07974 -0.00007 0.00056 -0.00518 -0.00494 2.07480 A19 1.95169 0.00060 -0.00136 0.01287 0.00835 1.96004 A20 2.06717 0.00720 0.05764 0.00184 0.05583 2.12299 A21 2.17016 -0.00469 -0.01701 0.01447 -0.01138 2.15879 A22 1.96890 0.00014 0.00221 0.00172 0.00014 1.96905 A23 2.07258 0.00695 0.05900 -0.00043 0.05448 2.12706 A24 2.15456 -0.00378 -0.01782 0.02239 -0.00438 2.15019 A25 2.03830 -0.00050 -0.00371 -0.00008 -0.00584 2.03247 A26 1.69440 -0.00009 0.00504 0.00008 0.00516 1.69956 A27 1.90782 -0.00644 -0.06172 0.02719 -0.03523 1.87259 A28 1.95858 -0.00123 -0.02411 0.01676 -0.00984 1.94874 A29 2.15798 0.00017 0.00291 -0.00242 0.00016 2.15815 A30 2.15366 -0.00103 -0.00259 -0.00589 -0.00881 2.14485 A31 1.97088 0.00082 -0.00081 0.01043 0.00929 1.98017 A32 2.16028 -0.00003 0.00094 -0.00099 -0.00051 2.15977 A33 2.15262 -0.00086 -0.00130 -0.00592 -0.00768 2.14493 A34 1.96923 0.00081 -0.00040 0.00991 0.00905 1.97828 D1 3.13648 -0.00121 -0.00557 -0.01837 -0.02338 3.11310 D2 0.89063 0.00104 0.00473 0.00994 0.01454 0.90517 D3 -1.05929 -0.00114 -0.01250 0.01470 0.00272 -1.05658 D4 -0.03030 -0.00042 0.00439 -0.01351 -0.00861 -0.03891 D5 -2.27616 0.00183 0.01469 0.01480 0.02932 -2.24684 D6 2.05710 -0.00035 -0.00254 0.01956 0.01749 2.07459 D7 0.00984 0.00037 0.00840 0.00343 0.01191 0.02175 D8 3.12078 0.00078 0.00931 0.00698 0.01685 3.13763 D9 -3.10460 -0.00049 -0.00225 -0.00193 -0.00404 -3.10864 D10 0.00634 -0.00008 -0.00134 0.00162 0.00090 0.00724 D11 -0.85876 -0.00471 -0.05206 -0.02713 -0.07904 -0.93780 D12 1.86196 0.00173 0.02463 0.03242 0.06181 1.92377 D13 -3.10901 -0.00375 -0.04678 -0.01519 -0.06345 3.11073 D14 -0.38829 0.00270 0.02992 0.04436 0.07740 -0.31089 D15 1.07387 -0.00502 -0.05850 -0.01535 -0.07370 1.00017 D16 -2.48860 0.00143 0.01820 0.04420 0.06715 -2.42145 D17 1.02297 0.00027 0.01153 -0.04422 -0.03184 0.99113 D18 3.05751 -0.00316 -0.03495 -0.01711 -0.05107 3.00643 D19 -3.13161 0.00136 0.00949 -0.01019 0.00011 -3.13151 D20 -1.09708 -0.00206 -0.03699 0.01691 -0.01912 -1.11621 D21 -0.99681 0.00193 0.01810 -0.02676 -0.00845 -1.00526 D22 1.03772 -0.00149 -0.02838 0.00035 -0.02769 1.01004 D23 3.09839 0.00010 -0.00835 0.02229 0.01509 3.11348 D24 -0.01470 -0.00029 -0.00919 0.01888 0.01042 -0.00428 D25 -0.90600 0.00063 0.00549 0.00289 0.00863 -0.89737 D26 2.26409 0.00024 0.00465 -0.00052 0.00396 2.26805 D27 1.09579 0.00008 -0.00003 0.00056 0.00167 1.09746 D28 -2.01730 -0.00031 -0.00087 -0.00285 -0.00300 -2.02030 D29 0.87576 -0.00397 -0.05316 -0.01624 -0.06911 0.80665 D30 -2.69825 0.00132 0.01317 0.05038 0.06871 -2.62954 D31 -3.12330 -0.00336 -0.03889 -0.03372 -0.07396 3.08593 D32 -0.41412 0.00193 0.02744 0.03291 0.06386 -0.35026 D33 -1.15821 -0.00383 -0.04768 -0.01389 -0.06203 -1.22024 D34 1.55096 0.00146 0.01865 0.05274 0.07579 1.62675 D35 -0.92411 -0.00027 0.00089 -0.03679 -0.03591 -0.96002 D36 -3.05870 -0.00031 0.00579 -0.04571 -0.03924 -3.09794 D37 1.12446 0.00015 0.01162 -0.04979 -0.03844 1.08602 D38 -0.01284 0.00654 0.07151 0.03089 0.10172 0.08888 D39 -2.71072 -0.00331 -0.03690 -0.02521 -0.05769 -2.76841 D40 -2.69182 -0.00273 -0.02668 -0.03667 -0.05924 -2.75106 D41 0.89348 -0.01257 -0.13509 -0.09276 -0.21864 0.67483 D42 0.51053 -0.00786 -0.06895 -0.11828 -0.18830 0.32223 D43 -2.67290 -0.00901 -0.10030 -0.05085 -0.15222 -2.82512 D44 -3.12167 0.00011 0.01619 -0.04369 -0.02644 3.13508 D45 -0.02191 -0.00105 -0.01516 0.02373 0.00964 -0.01227 D46 0.49796 -0.00788 -0.06980 -0.11707 -0.18823 0.30974 D47 -2.69676 -0.01003 -0.11515 -0.04188 -0.15839 -2.85514 D48 -3.11191 0.00069 0.02626 -0.05689 -0.02929 -3.14120 D49 -0.02345 -0.00146 -0.01910 0.01829 0.00055 -0.02290 D50 -0.07430 -0.00060 -0.00482 0.04953 0.04511 -0.02919 D51 -2.06832 0.00710 0.07167 0.01349 0.08514 -1.98318 Item Value Threshold Converged? Maximum Force 0.064042 0.000450 NO RMS Force 0.007017 0.000300 NO Maximum Displacement 0.322639 0.001800 NO RMS Displacement 0.059081 0.001200 NO Predicted change in Energy=-1.953475D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606784 -0.129567 1.703912 2 6 0 0.391632 0.955261 0.700330 3 6 0 -0.350210 -1.468078 -0.060765 4 6 0 0.220229 -1.361107 1.333987 5 1 0 1.062385 0.124229 2.653519 6 1 0 0.305704 -2.255895 1.932536 7 1 0 -0.640625 -2.491576 -0.368212 8 1 0 0.690595 1.963901 1.036272 9 6 0 -1.445578 -0.426292 -0.249908 10 6 0 -1.040940 0.910928 0.243347 11 8 0 0.685074 -1.104812 -0.998514 12 16 0 1.415647 0.415131 -0.769917 13 6 0 -2.466752 -0.629464 -1.079276 14 1 0 -2.757633 -1.603997 -1.443085 15 1 0 -3.090909 0.172887 -1.450572 16 6 0 -1.914171 1.862184 0.572320 17 1 0 -1.629510 2.838588 0.931905 18 1 0 -2.982987 1.733604 0.483358 19 8 0 1.122628 1.301847 -1.835928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493425 0.000000 3 C 2.412785 2.646161 0.000000 4 C 1.342743 2.407584 1.510688 0.000000 5 H 1.083392 2.226089 3.449377 2.157918 0.000000 6 H 2.159674 3.440529 2.241456 1.079913 2.599495 7 H 3.380653 3.753402 1.107435 2.217321 4.344368 8 H 2.198949 1.104351 3.750367 3.371284 2.477521 9 C 2.849148 2.487364 1.523459 2.481434 3.875931 10 C 2.435338 1.504347 2.495849 2.818188 3.294207 11 O 2.874080 2.686277 1.443312 2.392140 3.871725 12 S 2.659094 1.871356 2.677242 3.001742 3.453886 13 C 4.176440 3.721385 2.494071 3.684970 5.191976 14 H 4.837026 4.589324 2.779382 4.079066 5.861864 15 H 4.869823 4.167323 3.483642 4.590266 5.839159 16 C 3.406286 2.481053 3.733285 3.940229 4.026384 17 H 3.795649 2.772284 4.601019 4.606587 4.192612 18 H 4.224643 3.470006 4.180712 4.534467 4.864639 19 O 3.852986 2.662157 3.604572 4.237217 4.641718 6 7 8 9 10 6 H 0.000000 7 H 2.498904 0.000000 8 H 4.331064 4.857572 0.000000 9 C 3.343276 2.219763 3.454058 0.000000 10 C 3.833481 3.480128 2.176166 1.481617 0.000000 11 O 3.171745 2.019375 3.682036 2.358067 2.929940 12 S 3.958485 3.583095 2.487310 3.027377 2.703209 13 C 4.404861 2.703297 4.601079 1.331137 2.480943 14 H 4.604760 2.534733 5.546835 2.128884 3.480795 15 H 5.374139 3.778195 4.867433 2.123140 2.759790 16 C 4.872023 4.632682 2.647718 2.476440 1.332533 17 H 5.540765 5.574841 2.481704 3.477061 2.129883 18 H 5.369516 4.905505 3.722090 2.750718 2.122722 19 O 5.246542 4.433205 2.979010 3.478161 3.026091 11 12 13 14 15 11 O 0.000000 12 S 1.701828 0.000000 13 C 3.188492 4.032357 0.000000 14 H 3.507001 4.684687 1.080131 0.000000 15 H 4.011847 4.564102 1.082219 1.807884 0.000000 16 C 4.245782 3.870821 3.039971 4.097278 2.886265 17 H 4.963287 4.247626 4.095511 5.162344 3.862363 18 H 4.869006 4.759942 2.879655 3.860252 2.487483 19 O 2.585483 1.417217 4.145615 4.863607 4.379149 16 17 18 19 16 C 0.000000 17 H 1.078749 0.000000 18 H 1.080191 1.803908 0.000000 19 O 3.916093 4.194846 4.735142 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 0.335019 -0.785526 1.787844 2 6 0 0.357498 0.553438 1.126794 3 6 0 -0.339310 -1.474248 -0.424049 4 6 0 -0.031586 -1.819821 1.014026 5 1 0 0.618654 -0.854528 2.831170 6 1 0 -0.098180 -2.850817 1.328388 7 1 0 -0.613703 -2.336794 -1.062121 8 1 0 0.634363 1.392953 1.788725 9 6 0 -1.333146 -0.320707 -0.474635 10 6 0 -0.966782 0.778015 0.449365 11 8 0 0.866362 -0.963361 -1.031089 12 16 0 1.609736 0.352855 -0.249302 13 6 0 -2.191974 -0.182642 -1.482246 14 1 0 -2.454235 -0.982530 -2.159063 15 1 0 -2.700323 0.748116 -1.697814 16 6 0 -1.842105 1.677832 0.896336 17 1 0 -1.585088 2.481295 1.568711 18 1 0 -2.880871 1.683269 0.600111 19 8 0 1.558380 1.527774 -1.040147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3594236 1.0891509 1.0153476 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.6561680241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999180 0.020115 -0.008427 -0.034125 Ang= 4.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.236701387634E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9993 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 0.001639370 -0.000157117 0.000979914 2 6 0.003787510 0.001814612 -0.003933557 3 6 -0.004645379 -0.002026591 0.004428610 4 6 0.001728957 -0.000656490 0.000899445 5 1 -0.000550198 0.000034363 0.000051495 6 1 -0.000182251 0.000029302 0.000206489 7 1 0.000622948 -0.000621392 0.000121907 8 1 0.001715921 -0.000375595 0.000403103 9 6 0.010684863 0.005169973 -0.018446798 10 6 -0.005637389 -0.008554959 0.021308287 11 8 0.002069693 -0.004186400 0.001938068 12 16 0.010140110 -0.019349055 0.024672564 13 6 -0.007647519 -0.002162667 0.001528854 14 1 0.001055606 -0.000134941 -0.002156716 15 1 -0.002956336 -0.000422539 0.002406079 16 6 -0.003430046 0.006596558 -0.004033388 17 1 -0.000249718 -0.000169727 0.002099265 18 1 -0.000581061 0.002079119 -0.003639646 19 8 -0.007565083 0.023093546 -0.028833974 ------------------------------------------------------------------- Cartesian Forces: Max 0.028833974 RMS 0.008212438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037701673 RMS 0.004232415 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.49D-02 DEPred=-1.95D-02 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 8.4853D-01 1.7269D+00 Trust test= 7.61D-01 RLast= 5.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00853 0.01243 0.01317 0.01329 0.01781 Eigenvalues --- 0.02024 0.02067 0.02820 0.02956 0.02960 Eigenvalues --- 0.03030 0.04864 0.05248 0.05435 0.06875 Eigenvalues --- 0.08160 0.08256 0.10585 0.11766 0.12212 Eigenvalues --- 0.14486 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16022 0.17942 0.20509 0.21757 Eigenvalues --- 0.22783 0.23826 0.28109 0.28921 0.30225 Eigenvalues --- 0.31343 0.32779 0.32896 0.33215 0.33848 Eigenvalues --- 0.35530 0.35813 0.35839 0.35920 0.36003 Eigenvalues --- 0.36034 0.37196 0.44768 0.51626 0.58461 Eigenvalues --- 0.61239 RFO step: Lambda=-1.13729471D-02 EMin= 8.53220546D-03 Quartic linear search produced a step of -0.05000. Iteration 1 RMS(Cart)= 0.04654131 RMS(Int)= 0.00278829 Iteration 2 RMS(Cart)= 0.00307175 RMS(Int)= 0.00109851 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00109850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82216 0.00075 -0.00019 0.00064 0.00034 2.82250 R2 2.53742 0.00038 0.00001 0.00112 0.00057 2.53799 R3 2.04731 -0.00018 0.00001 -0.00037 -0.00036 2.04696 R4 2.08692 0.00024 0.00016 -0.00012 0.00004 2.08696 R5 2.84280 0.00626 0.00171 0.00641 0.00859 2.85140 R6 3.53635 0.00341 -0.00004 0.01998 0.01978 3.55613 R7 2.85479 0.00207 0.00016 0.00722 0.00700 2.86178 R8 2.09275 0.00038 0.00011 0.00056 0.00066 2.09341 R9 2.87892 0.00388 0.00155 0.00556 0.00743 2.88635 R10 2.72746 0.00101 0.00002 0.00082 0.00072 2.72818 R11 2.04074 0.00008 0.00006 -0.00009 -0.00004 2.04070 R12 2.79985 0.00434 -0.00032 0.01052 0.01127 2.81112 R13 2.51548 0.00663 0.00095 0.00508 0.00602 2.52151 R14 2.51812 0.00749 0.00105 0.00628 0.00733 2.52546 R15 3.21599 0.00288 -0.00060 0.00939 0.00831 3.22430 R16 2.67815 0.03770 0.01139 0.07479 0.08618 2.76434 R17 2.04115 0.00056 0.00017 0.00071 0.00089 2.04204 R18 2.04510 0.00057 0.00009 0.00073 0.00082 2.04592 R19 2.03854 0.00048 0.00017 0.00049 0.00066 2.03920 R20 2.04127 0.00063 0.00015 0.00081 0.00097 2.04223 A1 2.02599 -0.00009 0.00003 -0.00408 -0.00451 2.02147 A2 2.07081 0.00007 -0.00012 0.00268 0.00266 2.07347 A3 2.18634 0.00003 0.00008 0.00164 0.00182 2.18816 A4 2.00427 -0.00030 -0.00094 -0.00025 -0.00132 2.00295 A5 1.89644 -0.00005 0.00153 -0.01563 -0.01408 1.88236 A6 1.81261 -0.00015 -0.00043 0.00475 0.00455 1.81716 A7 1.95748 0.00005 0.00100 0.00629 0.00727 1.96476 A8 1.93315 -0.00081 -0.00041 -0.00612 -0.00665 1.92650 A9 1.84827 0.00138 -0.00088 0.01171 0.01090 1.85917 A10 2.00510 -0.00060 0.00009 -0.00718 -0.00728 1.99782 A11 1.91527 0.00147 -0.00009 0.01330 0.01327 1.92854 A12 1.88723 -0.00160 0.00024 -0.01213 -0.01174 1.87549 A13 1.99213 -0.00025 0.00024 0.00612 0.00641 1.99854 A14 1.81351 -0.00009 -0.00071 0.00136 0.00053 1.81404 A15 1.83689 0.00098 0.00022 -0.00356 -0.00342 1.83347 A16 2.01308 0.00050 -0.00021 0.00599 0.00516 2.01824 A17 2.19502 -0.00035 -0.00004 -0.00310 -0.00285 2.19218 A18 2.07480 -0.00015 0.00025 -0.00308 -0.00254 2.07226 A19 1.96004 -0.00131 -0.00042 -0.00164 -0.00429 1.95575 A20 2.12299 0.00175 -0.00279 0.02524 0.01761 2.14060 A21 2.15879 0.00079 0.00057 0.02338 0.01924 2.17803 A22 1.96905 -0.00096 -0.00001 -0.00557 -0.00803 1.96101 A23 2.12706 0.00195 -0.00272 0.02748 0.01951 2.14657 A24 2.15019 0.00023 0.00022 0.02430 0.01938 2.16956 A25 2.03247 0.00070 0.00029 -0.00422 -0.00474 2.02772 A26 1.69956 -0.00099 -0.00026 0.00260 0.00131 1.70087 A27 1.87259 0.00200 0.00176 0.01083 0.01275 1.88534 A28 1.94874 0.00041 0.00049 0.00068 0.00129 1.95003 A29 2.15815 -0.00003 -0.00001 -0.00053 -0.00062 2.15753 A30 2.14485 0.00065 0.00044 0.00228 0.00264 2.14749 A31 1.98017 -0.00063 -0.00046 -0.00185 -0.00240 1.97778 A32 2.15977 -0.00004 0.00003 -0.00060 -0.00077 2.15900 A33 2.14493 0.00076 0.00038 0.00268 0.00286 2.14779 A34 1.97828 -0.00076 -0.00045 -0.00276 -0.00341 1.97487 D1 3.11310 0.00045 0.00117 -0.00613 -0.00501 3.10809 D2 0.90517 0.00064 -0.00073 -0.00146 -0.00220 0.90297 D3 -1.05658 -0.00083 -0.00014 -0.01058 -0.01088 -1.06745 D4 -0.03891 0.00067 0.00043 0.01798 0.01841 -0.02050 D5 -2.24684 0.00086 -0.00147 0.02265 0.02122 -2.22562 D6 2.07459 -0.00061 -0.00087 0.01353 0.01255 2.08714 D7 0.02175 0.00031 -0.00060 0.03034 0.02976 0.05151 D8 3.13763 0.00014 -0.00084 0.02156 0.02076 -3.12479 D9 -3.10864 0.00007 0.00020 0.00443 0.00458 -3.10406 D10 0.00724 -0.00009 -0.00005 -0.00435 -0.00441 0.00283 D11 -0.93780 -0.00268 0.00395 -0.08235 -0.07824 -1.01604 D12 1.92377 0.00185 -0.00309 0.09222 0.08845 2.01222 D13 3.11073 -0.00229 0.00317 -0.07452 -0.07093 3.03980 D14 -0.31089 0.00225 -0.00387 0.10006 0.09577 -0.21512 D15 1.00017 -0.00222 0.00368 -0.07820 -0.07415 0.92602 D16 -2.42145 0.00231 -0.00336 0.09637 0.09254 -2.32891 D17 0.99113 -0.00053 0.00159 -0.03511 -0.03326 0.95787 D18 3.00643 0.00010 0.00255 -0.03015 -0.02752 2.97891 D19 -3.13151 -0.00143 -0.00001 -0.03582 -0.03570 3.11598 D20 -1.11621 -0.00080 0.00096 -0.03086 -0.02996 -1.14617 D21 -1.00526 -0.00097 0.00042 -0.02440 -0.02389 -1.02915 D22 1.01004 -0.00034 0.00138 -0.01944 -0.01815 0.99189 D23 3.11348 -0.00096 -0.00075 -0.01298 -0.01368 3.09981 D24 -0.00428 -0.00080 -0.00052 -0.00483 -0.00533 -0.00961 D25 -0.89737 -0.00048 -0.00043 0.00150 0.00116 -0.89622 D26 2.26805 -0.00033 -0.00020 0.00965 0.00951 2.27756 D27 1.09746 0.00058 -0.00008 -0.00235 -0.00245 1.09502 D28 -2.02030 0.00073 0.00015 0.00580 0.00591 -2.01439 D29 0.80665 -0.00282 0.00346 -0.08506 -0.08127 0.72538 D30 -2.62954 0.00150 -0.00344 0.08122 0.07732 -2.55222 D31 3.08593 -0.00255 0.00370 -0.07786 -0.07376 3.01217 D32 -0.35026 0.00178 -0.00319 0.08841 0.08483 -0.26543 D33 -1.22024 -0.00218 0.00310 -0.07540 -0.07207 -1.29231 D34 1.62675 0.00214 -0.00379 0.09088 0.08652 1.71327 D35 -0.96002 -0.00154 0.00180 -0.05091 -0.04935 -1.00937 D36 -3.09794 0.00000 0.00196 -0.03719 -0.03539 -3.13333 D37 1.08602 -0.00011 0.00192 -0.04313 -0.04133 1.04468 D38 0.08888 0.00345 -0.00509 0.11508 0.10944 0.19832 D39 -2.76841 -0.00147 0.00288 -0.06266 -0.05977 -2.82818 D40 -2.75106 -0.00116 0.00296 -0.05542 -0.05274 -2.80380 D41 0.67483 -0.00608 0.01093 -0.23316 -0.22195 0.45288 D42 0.32223 -0.00422 0.00941 -0.14895 -0.14045 0.18178 D43 -2.82512 -0.00546 0.00761 -0.17323 -0.16653 -2.99165 D44 3.13508 0.00028 0.00132 0.03244 0.03467 -3.11344 D45 -0.01227 -0.00096 -0.00048 0.00816 0.00859 -0.00368 D46 0.30974 -0.00416 0.00941 -0.14746 -0.13913 0.17060 D47 -2.85514 -0.00595 0.00792 -0.18602 -0.17918 -3.03432 D48 -3.14120 0.00070 0.00146 0.04072 0.04326 -3.09795 D49 -0.02290 -0.00109 -0.00003 0.00216 0.00321 -0.01968 D50 -0.02919 0.00197 -0.00226 0.06402 0.06161 0.03242 D51 -1.98318 0.00009 -0.00426 0.05047 0.04633 -1.93685 Item Value Threshold Converged? Maximum Force 0.037702 0.000450 NO RMS Force 0.004232 0.000300 NO Maximum Displacement 0.278354 0.001800 NO RMS Displacement 0.047131 0.001200 NO Predicted change in Energy=-7.332122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622321 -0.144799 1.715862 2 6 0 0.397724 0.949099 0.723995 3 6 0 -0.334752 -1.471258 -0.067855 4 6 0 0.221780 -1.369424 1.336879 5 1 0 1.073183 0.100209 2.669813 6 1 0 0.294331 -2.267048 1.932845 7 1 0 -0.620313 -2.496587 -0.375014 8 1 0 0.702860 1.953741 1.066375 9 6 0 -1.418019 -0.417985 -0.291620 10 6 0 -1.048736 0.897061 0.297603 11 8 0 0.726262 -1.117591 -0.980770 12 16 0 1.415429 0.429106 -0.771042 13 6 0 -2.480372 -0.632127 -1.070061 14 1 0 -2.744952 -1.601388 -1.467841 15 1 0 -3.179923 0.148175 -1.341902 16 6 0 -1.918839 1.878343 0.554523 17 1 0 -1.634966 2.842980 0.946118 18 1 0 -2.974502 1.802377 0.336060 19 8 0 1.082846 1.324889 -1.878658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493605 0.000000 3 C 2.420151 2.649845 0.000000 4 C 1.343044 2.404606 1.514390 0.000000 5 H 1.083203 2.227794 3.456388 2.159033 0.000000 6 H 2.158379 3.437384 2.243174 1.079893 2.598776 7 H 3.383314 3.757257 1.107787 2.215896 4.345372 8 H 2.198224 1.104372 3.754163 3.368684 2.478656 9 C 2.875343 2.489440 1.527390 2.499236 3.904445 10 C 2.426801 1.508895 2.500453 2.798438 3.280990 11 O 2.868614 2.699142 1.443692 2.385250 3.863955 12 S 2.672653 1.881822 2.677496 3.017090 3.473440 13 C 4.198281 3.741972 2.512418 3.693047 5.210636 14 H 4.857586 4.602775 2.790332 4.089224 5.881647 15 H 4.888027 4.208202 3.512941 4.588088 5.846800 16 C 3.449537 2.501735 3.757196 3.967659 4.072887 17 H 3.822914 2.787104 4.618587 4.620015 4.222320 18 H 4.316536 3.500069 4.224703 4.612828 4.972679 19 O 3.910580 2.717428 3.620364 4.282573 4.710469 6 7 8 9 10 6 H 0.000000 7 H 2.493086 0.000000 8 H 4.328132 4.861462 0.000000 9 C 3.361461 2.227976 3.459387 0.000000 10 C 3.806498 3.486088 2.185331 1.487581 0.000000 11 O 3.161798 2.020356 3.691128 2.358456 2.973832 12 S 3.979586 3.586191 2.491659 2.995969 2.726370 13 C 4.403338 2.723806 4.624288 1.334325 2.501700 14 H 4.609231 2.551419 5.563147 2.131828 3.498026 15 H 5.350487 3.805422 4.912827 2.127895 2.791194 16 C 4.897158 4.657277 2.672262 2.497980 1.336414 17 H 5.550513 5.593379 2.504124 3.494703 2.133269 18 H 5.458499 4.952669 3.752234 2.783277 2.128297 19 O 5.296350 4.445827 3.035302 3.436659 3.076165 11 12 13 14 15 11 O 0.000000 12 S 1.706225 0.000000 13 C 3.244403 4.048814 0.000000 14 H 3.538450 4.681581 1.080601 0.000000 15 H 4.121997 4.639187 1.082654 1.807217 0.000000 16 C 4.281274 3.869723 3.042541 4.108644 2.860113 17 H 4.997441 4.252097 4.105613 5.177999 3.857966 18 H 4.894477 4.731071 2.854497 3.859064 2.365193 19 O 2.626607 1.462823 4.144909 4.835691 4.454656 16 17 18 19 16 C 0.000000 17 H 1.079098 0.000000 18 H 1.080704 1.802604 0.000000 19 O 3.903434 4.203624 4.647046 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 0.366826 -0.894419 1.749826 2 6 0 0.349980 0.483538 1.173802 3 6 0 -0.298265 -1.459277 -0.507544 4 6 0 0.005575 -1.882109 0.914521 5 1 0 0.649753 -1.022829 2.787512 6 1 0 -0.052308 -2.930219 1.168065 7 1 0 -0.553504 -2.293909 -1.189771 8 1 0 0.617731 1.285279 1.884547 9 6 0 -1.296085 -0.302938 -0.520080 10 6 0 -1.000025 0.701854 0.536158 11 8 0 0.915854 -0.912811 -1.065699 12 16 0 1.599695 0.408970 -0.231155 13 6 0 -2.210738 -0.151807 -1.479764 14 1 0 -2.427880 -0.905278 -2.223289 15 1 0 -2.830003 0.731530 -1.571225 16 6 0 -1.874445 1.611306 0.976941 17 1 0 -1.637357 2.360851 1.716147 18 1 0 -2.877035 1.703933 0.584317 19 8 0 1.491465 1.649091 -0.999424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3367711 1.0859733 1.0059398 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5262461782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 -0.026913 -0.001743 -0.012058 Ang= -3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.299745068455E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323879 -0.000690814 -0.000070371 2 6 0.000185455 0.000124976 -0.003487993 3 6 -0.003382074 0.002028653 0.000879586 4 6 0.000667050 -0.000329479 -0.000505049 5 1 -0.000143759 -0.000111388 -0.000127738 6 1 -0.000076666 -0.000171654 0.000005676 7 1 0.000088401 0.000097526 -0.000124632 8 1 0.001079788 -0.000504123 -0.000145769 9 6 0.001819217 0.002787473 -0.003555010 10 6 -0.004096392 -0.002033493 0.004050981 11 8 0.003675919 -0.000467015 0.000601984 12 16 -0.001189846 0.004626079 -0.003734427 13 6 -0.001545132 -0.000972538 0.005470770 14 1 0.001386098 0.000296492 -0.002092693 15 1 -0.000490344 -0.000349123 0.000475644 16 6 0.002245916 0.000546114 -0.005660135 17 1 -0.000289871 -0.000750938 0.002315993 18 1 0.000080311 0.000524790 -0.000495829 19 8 -0.000337950 -0.004651539 0.006199010 ------------------------------------------------------------------- Cartesian Forces: Max 0.006199010 RMS 0.002246769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007465357 RMS 0.001124376 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.30D-03 DEPred=-7.33D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 1.4270D+00 1.5869D+00 Trust test= 8.60D-01 RLast= 5.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00841 0.01197 0.01259 0.01319 0.01781 Eigenvalues --- 0.02049 0.02211 0.02656 0.02958 0.02966 Eigenvalues --- 0.03309 0.04816 0.05255 0.05457 0.06828 Eigenvalues --- 0.08199 0.08285 0.10533 0.11727 0.12151 Eigenvalues --- 0.14591 0.15986 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.18310 0.20647 0.21851 Eigenvalues --- 0.23776 0.24758 0.28158 0.28901 0.30224 Eigenvalues --- 0.31383 0.32693 0.32830 0.33207 0.33821 Eigenvalues --- 0.35530 0.35813 0.35836 0.35918 0.36003 Eigenvalues --- 0.36030 0.37155 0.49122 0.51823 0.58487 Eigenvalues --- 0.62004 RFO step: Lambda=-2.32236800D-03 EMin= 8.41293004D-03 Quartic linear search produced a step of 0.15873. Iteration 1 RMS(Cart)= 0.05012211 RMS(Int)= 0.00147976 Iteration 2 RMS(Cart)= 0.00182666 RMS(Int)= 0.00042894 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00042893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82250 0.00010 0.00005 0.00371 0.00369 2.82620 R2 2.53799 -0.00074 0.00009 -0.00173 -0.00190 2.53609 R3 2.04696 -0.00020 -0.00006 -0.00066 -0.00072 2.04624 R4 2.08696 -0.00021 0.00001 -0.00097 -0.00097 2.08599 R5 2.85140 0.00114 0.00136 0.00069 0.00222 2.85362 R6 3.55613 -0.00254 0.00314 -0.01219 -0.00904 3.54709 R7 2.86178 -0.00052 0.00111 -0.00503 -0.00408 2.85770 R8 2.09341 -0.00008 0.00011 -0.00036 -0.00026 2.09315 R9 2.88635 -0.00015 0.00118 -0.00113 0.00014 2.88649 R10 2.72818 0.00130 0.00011 0.00474 0.00479 2.73297 R11 2.04070 0.00014 -0.00001 0.00034 0.00033 2.04103 R12 2.81112 -0.00181 0.00179 -0.00338 -0.00124 2.80988 R13 2.52151 -0.00157 0.00096 -0.00386 -0.00290 2.51861 R14 2.52546 -0.00183 0.00116 -0.00439 -0.00323 2.52223 R15 3.22430 -0.00121 0.00132 -0.00162 -0.00039 3.22391 R16 2.76434 -0.00747 0.01368 -0.02302 -0.00934 2.75499 R17 2.04204 0.00017 0.00014 0.00035 0.00049 2.04253 R18 2.04592 -0.00005 0.00013 -0.00027 -0.00014 2.04578 R19 2.03920 0.00009 0.00010 0.00010 0.00020 2.03941 R20 2.04223 -0.00002 0.00015 -0.00019 -0.00004 2.04220 A1 2.02147 -0.00041 -0.00072 0.00025 -0.00060 2.02088 A2 2.07347 0.00029 0.00042 0.00073 0.00120 2.07466 A3 2.18816 0.00012 0.00029 -0.00096 -0.00063 2.18754 A4 2.00295 0.00008 -0.00021 -0.00215 -0.00248 2.00047 A5 1.88236 0.00035 -0.00223 0.00875 0.00670 1.88906 A6 1.81716 -0.00044 0.00072 0.00664 0.00736 1.82453 A7 1.96476 0.00008 0.00115 0.00480 0.00581 1.97057 A8 1.92650 -0.00073 -0.00106 -0.01253 -0.01351 1.91298 A9 1.85917 0.00068 0.00173 -0.00557 -0.00391 1.85526 A10 1.99782 -0.00043 -0.00116 -0.00520 -0.00648 1.99134 A11 1.92854 0.00043 0.00211 -0.00090 0.00144 1.92998 A12 1.87549 -0.00067 -0.00186 -0.01160 -0.01361 1.86188 A13 1.99854 -0.00020 0.00102 -0.00226 -0.00138 1.99716 A14 1.81404 -0.00011 0.00008 -0.00089 -0.00082 1.81322 A15 1.83347 0.00102 -0.00054 0.02282 0.02225 1.85572 A16 2.01824 -0.00011 0.00082 -0.00607 -0.00547 2.01277 A17 2.19218 0.00018 -0.00045 0.00409 0.00374 2.19592 A18 2.07226 -0.00007 -0.00040 0.00201 0.00172 2.07398 A19 1.95575 0.00014 -0.00068 0.00232 0.00107 1.95682 A20 2.14060 -0.00059 0.00279 0.00048 0.00133 2.14192 A21 2.17803 0.00054 0.00305 0.00339 0.00450 2.18253 A22 1.96101 -0.00044 -0.00127 -0.00427 -0.00612 1.95490 A23 2.14657 -0.00017 0.00310 0.00360 0.00473 2.15130 A24 2.16956 0.00071 0.00308 0.00548 0.00660 2.17617 A25 2.02772 -0.00123 -0.00075 -0.00320 -0.00454 2.02318 A26 1.70087 0.00081 0.00021 -0.00188 -0.00219 1.69868 A27 1.88534 -0.00207 0.00202 -0.01555 -0.01355 1.87178 A28 1.95003 -0.00059 0.00020 -0.00994 -0.00967 1.94036 A29 2.15753 -0.00018 -0.00010 -0.00112 -0.00164 2.15589 A30 2.14749 0.00035 0.00042 0.00272 0.00271 2.15021 A31 1.97778 -0.00013 -0.00038 -0.00012 -0.00093 1.97685 A32 2.15900 -0.00012 -0.00012 -0.00018 -0.00075 2.15826 A33 2.14779 0.00040 0.00045 0.00353 0.00354 2.15133 A34 1.97487 -0.00020 -0.00054 -0.00029 -0.00128 1.97358 D1 3.10809 0.00048 -0.00080 0.01218 0.01139 3.11948 D2 0.90297 0.00003 -0.00035 0.00032 0.00005 0.90302 D3 -1.06745 -0.00067 -0.00173 0.00000 -0.00171 -1.06916 D4 -0.02050 0.00055 0.00292 0.01032 0.01321 -0.00730 D5 -2.22562 0.00010 0.00337 -0.00154 0.00186 -2.22376 D6 2.08714 -0.00061 0.00199 -0.00187 0.00011 2.08725 D7 0.05151 -0.00007 0.00472 -0.00181 0.00287 0.05438 D8 -3.12479 0.00016 0.00330 -0.00058 0.00263 -3.12216 D9 -3.10406 -0.00015 0.00073 0.00021 0.00094 -3.10312 D10 0.00283 0.00008 -0.00070 0.00143 0.00070 0.00353 D11 -1.01604 -0.00002 -0.01242 0.02144 0.00901 -1.00703 D12 2.01222 0.00100 0.01404 0.06672 0.08052 2.09274 D13 3.03980 -0.00045 -0.01126 0.01400 0.00274 3.04254 D14 -0.21512 0.00057 0.01520 0.05927 0.07424 -0.14088 D15 0.92602 -0.00005 -0.01177 0.03033 0.01858 0.94459 D16 -2.32891 0.00097 0.01469 0.07560 0.09008 -2.23883 D17 0.95787 0.00048 -0.00528 -0.01983 -0.02508 0.93279 D18 2.97891 -0.00045 -0.00437 -0.03621 -0.04050 2.93841 D19 3.11598 -0.00010 -0.00567 -0.02522 -0.03098 3.08500 D20 -1.14617 -0.00103 -0.00476 -0.04160 -0.04641 -1.19257 D21 -1.02915 0.00000 -0.00379 -0.03025 -0.03419 -1.06334 D22 0.99189 -0.00093 -0.00288 -0.04663 -0.04961 0.94227 D23 3.09981 0.00010 -0.00217 0.00041 -0.00179 3.09801 D24 -0.00961 -0.00012 -0.00085 -0.00079 -0.00163 -0.01123 D25 -0.89622 -0.00016 0.00018 -0.00827 -0.00815 -0.90437 D26 2.27756 -0.00038 0.00151 -0.00947 -0.00799 2.26957 D27 1.09502 0.00090 -0.00039 0.01190 0.01138 1.10640 D28 -2.01439 0.00068 0.00094 0.01071 0.01155 -2.00285 D29 0.72538 0.00022 -0.01290 0.02852 0.01580 0.74119 D30 -2.55222 0.00100 0.01227 0.07628 0.08849 -2.46373 D31 3.01217 -0.00016 -0.01171 0.01831 0.00676 3.01893 D32 -0.26543 0.00062 0.01347 0.06607 0.07944 -0.18599 D33 -1.29231 0.00024 -0.01144 0.03011 0.01887 -1.27344 D34 1.71327 0.00102 0.01373 0.07787 0.09155 1.80482 D35 -1.00937 -0.00099 -0.00783 -0.03766 -0.04550 -1.05487 D36 -3.13333 -0.00012 -0.00562 -0.02556 -0.03115 3.11871 D37 1.04468 -0.00030 -0.00656 -0.03281 -0.03934 1.00534 D38 0.19832 -0.00019 0.01737 -0.03180 -0.01453 0.18379 D39 -2.82818 -0.00115 -0.00949 -0.07762 -0.08708 -2.91527 D40 -2.80380 -0.00088 -0.00837 -0.08051 -0.08892 -2.89272 D41 0.45288 -0.00184 -0.03523 -0.12633 -0.16148 0.29141 D42 0.18178 -0.00256 -0.02229 -0.10634 -0.12880 0.05299 D43 -2.99165 -0.00104 -0.02643 -0.04521 -0.07181 -3.06346 D44 -3.11344 -0.00173 0.00550 -0.05252 -0.04685 3.12290 D45 -0.00368 -0.00021 0.00136 0.00861 0.01014 0.00646 D46 0.17060 -0.00261 -0.02208 -0.10378 -0.12625 0.04435 D47 -3.03432 -0.00109 -0.02844 -0.04009 -0.06891 -3.10323 D48 -3.09795 -0.00155 0.00687 -0.05371 -0.04646 3.13878 D49 -0.01968 -0.00004 0.00051 0.00998 0.01088 -0.00880 D50 0.03242 0.00031 0.00978 0.03455 0.04420 0.07662 D51 -1.93685 0.00241 0.00735 0.05597 0.06328 -1.87357 Item Value Threshold Converged? Maximum Force 0.007465 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.258962 0.001800 NO RMS Displacement 0.049933 0.001200 NO Predicted change in Energy=-1.343736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.618213 -0.167205 1.722415 2 6 0 0.395096 0.941224 0.743487 3 6 0 -0.318357 -1.462053 -0.085966 4 6 0 0.224127 -1.386511 1.323590 5 1 0 1.061050 0.064819 2.682917 6 1 0 0.292441 -2.294349 1.904717 7 1 0 -0.596720 -2.484267 -0.409201 8 1 0 0.705919 1.938754 1.099620 9 6 0 -1.408472 -0.413449 -0.298650 10 6 0 -1.048331 0.898255 0.301916 11 8 0 0.769142 -1.102764 -0.969047 12 16 0 1.418770 0.460068 -0.754461 13 6 0 -2.509141 -0.652697 -1.011122 14 1 0 -2.738521 -1.613007 -1.450955 15 1 0 -3.252593 0.104424 -1.225658 16 6 0 -1.899937 1.909726 0.483953 17 1 0 -1.620923 2.854696 0.924260 18 1 0 -2.941473 1.866227 0.199023 19 8 0 1.031072 1.345884 -1.845529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495559 0.000000 3 C 2.413305 2.640596 0.000000 4 C 1.342040 2.405016 1.512231 0.000000 5 H 1.082822 2.230016 3.449756 2.157445 0.000000 6 H 2.159654 3.439176 2.242456 1.080068 2.600390 7 H 3.374704 3.747850 1.107650 2.209394 4.336731 8 H 2.197869 1.103860 3.744362 3.367443 2.478827 9 C 2.872767 2.484762 1.527467 2.498778 3.900900 10 C 2.435240 1.510070 2.500874 2.807689 3.288354 11 O 2.853422 2.692688 1.446228 2.373549 3.845166 12 S 2.677551 1.877037 2.675639 3.025776 3.478470 13 C 4.181898 3.748843 2.512072 3.668803 5.187198 14 H 4.840278 4.599916 2.782656 4.065302 5.860097 15 H 4.873198 4.228876 3.516033 4.561703 5.821172 16 C 3.491205 2.504501 3.767638 4.010214 4.123903 17 H 3.844824 2.785388 4.620774 4.642360 4.250797 18 H 4.373436 3.504963 4.247282 4.676108 5.043313 19 O 3.897450 2.696520 3.577923 4.261509 4.706257 6 7 8 9 10 6 H 0.000000 7 H 2.486140 0.000000 8 H 4.328777 4.851445 0.000000 9 C 3.359422 2.226982 3.458130 0.000000 10 C 3.815673 3.485842 2.190060 1.486926 0.000000 11 O 3.147322 2.021771 3.678887 2.380460 2.987077 12 S 3.990822 3.584761 2.476344 2.994009 2.719288 13 C 4.364172 2.715568 4.637614 1.332790 2.502696 14 H 4.572909 2.536071 5.566382 2.129737 3.497962 15 H 5.302888 3.797576 4.943834 2.127984 2.796859 16 C 4.949681 4.669397 2.677756 2.500229 1.334707 17 H 5.579868 5.597467 2.506770 3.495914 2.131393 18 H 5.538772 4.979418 3.757634 2.791898 2.128743 19 O 5.278373 4.402591 3.021774 3.382227 3.022550 11 12 13 14 15 11 O 0.000000 12 S 1.706021 0.000000 13 C 3.309300 4.090551 0.000000 14 H 3.577189 4.697426 1.080862 0.000000 15 H 4.206840 4.708517 1.082580 1.806820 0.000000 16 C 4.279052 3.827400 3.028595 4.105696 2.830470 17 H 4.995849 4.218066 4.103223 5.181799 3.853373 18 H 4.893665 4.679544 2.827780 3.855994 2.287020 19 O 2.613945 1.457879 4.150141 4.808384 4.502804 16 17 18 19 16 C 0.000000 17 H 1.079207 0.000000 18 H 1.080683 1.801914 0.000000 19 O 3.786187 4.120840 4.498006 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 0.421756 -0.900317 1.737886 2 6 0 0.373301 0.480784 1.166124 3 6 0 -0.278168 -1.458760 -0.503160 4 6 0 0.056282 -1.889168 0.907420 5 1 0 0.726990 -1.028951 2.768803 6 1 0 0.014753 -2.939633 1.155099 7 1 0 -0.534725 -2.295265 -1.182369 8 1 0 0.656520 1.280863 1.871933 9 6 0 -1.296781 -0.320600 -0.489972 10 6 0 -0.991569 0.691771 0.555446 11 8 0 0.935226 -0.911815 -1.068933 12 16 0 1.589566 0.442015 -0.263024 13 6 0 -2.288785 -0.231227 -1.375562 14 1 0 -2.478305 -0.974882 -2.136695 15 1 0 -2.972256 0.607281 -1.417410 16 6 0 -1.832475 1.648081 0.955183 17 1 0 -1.594354 2.373453 1.717955 18 1 0 -2.822551 1.777526 0.541819 19 8 0 1.388463 1.662312 -1.034934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3381331 1.1002482 1.0011095 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8161546597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.004246 -0.013179 -0.007694 Ang= 1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.315539422555E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286045 0.001232514 0.000057350 2 6 -0.000132823 -0.000687927 0.000718506 3 6 -0.001345171 0.000621824 -0.002133695 4 6 -0.000133293 -0.000418690 0.000795892 5 1 -0.000005793 0.000131528 -0.000094491 6 1 0.000078345 -0.000002314 -0.000002891 7 1 -0.000153104 0.000023024 -0.000777044 8 1 0.000193865 -0.000007577 0.000589524 9 6 0.001147223 0.001212395 0.001680758 10 6 -0.000390451 -0.001333947 -0.001275390 11 8 0.001395506 0.000187504 0.000687025 12 16 -0.001454490 0.000629803 -0.001608773 13 6 0.000040765 -0.000646486 0.000180509 14 1 -0.000060072 -0.000128054 -0.000206074 15 1 -0.000401181 -0.000378980 0.000478355 16 6 0.000695983 0.000178139 -0.000197676 17 1 0.000027225 0.000166174 0.000077483 18 1 0.000132462 0.000385359 -0.000445039 19 8 0.000078960 -0.001164289 0.001475670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133695 RMS 0.000766600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001832811 RMS 0.000477313 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 Update second derivatives using D2CorX and points 4 5 DE= -1.58D-03 DEPred=-1.34D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 2.4000D+00 1.1796D+00 Trust test= 1.18D+00 RLast= 3.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00610 0.01175 0.01192 0.01320 0.01782 Eigenvalues --- 0.02056 0.02451 0.02576 0.02957 0.02962 Eigenvalues --- 0.03483 0.04847 0.05262 0.05499 0.06979 Eigenvalues --- 0.08204 0.08309 0.10560 0.11544 0.12325 Eigenvalues --- 0.14488 0.15983 0.15989 0.16000 0.16000 Eigenvalues --- 0.16002 0.16018 0.18427 0.20666 0.21719 Eigenvalues --- 0.24227 0.24953 0.28189 0.29243 0.30223 Eigenvalues --- 0.31366 0.32798 0.32845 0.33207 0.33832 Eigenvalues --- 0.35529 0.35814 0.35834 0.35918 0.36003 Eigenvalues --- 0.36028 0.37146 0.48268 0.51880 0.58474 Eigenvalues --- 0.62119 RFO step: Lambda=-5.21516997D-04 EMin= 6.09773751D-03 Quartic linear search produced a step of 0.40401. Iteration 1 RMS(Cart)= 0.06104728 RMS(Int)= 0.00109971 Iteration 2 RMS(Cart)= 0.00166036 RMS(Int)= 0.00017504 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00017503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82620 -0.00098 0.00149 -0.00201 -0.00053 2.82567 R2 2.53609 0.00062 -0.00077 0.00205 0.00112 2.53721 R3 2.04624 -0.00006 -0.00029 -0.00011 -0.00040 2.04583 R4 2.08599 0.00024 -0.00039 0.00112 0.00072 2.08672 R5 2.85362 -0.00012 0.00090 -0.00157 -0.00062 2.85300 R6 3.54709 -0.00034 -0.00365 -0.00183 -0.00549 3.54159 R7 2.85770 0.00123 -0.00165 0.00399 0.00221 2.85991 R8 2.09315 0.00024 -0.00010 0.00109 0.00099 2.09414 R9 2.88649 -0.00092 0.00006 -0.00359 -0.00351 2.88298 R10 2.73297 0.00000 0.00194 0.00030 0.00227 2.73525 R11 2.04103 0.00001 0.00013 -0.00007 0.00007 2.04110 R12 2.80988 -0.00069 -0.00050 -0.00066 -0.00104 2.80884 R13 2.51861 0.00031 -0.00117 0.00134 0.00017 2.51877 R14 2.52223 -0.00007 -0.00130 0.00056 -0.00074 2.52149 R15 3.22391 -0.00089 -0.00016 -0.00320 -0.00330 3.22061 R16 2.75499 -0.00183 -0.00378 0.00001 -0.00376 2.75123 R17 2.04253 0.00021 0.00020 0.00073 0.00093 2.04346 R18 2.04578 -0.00008 -0.00006 -0.00029 -0.00035 2.04543 R19 2.03941 0.00018 0.00008 0.00066 0.00074 2.04015 R20 2.04220 -0.00003 -0.00002 -0.00008 -0.00010 2.04210 A1 2.02088 -0.00036 -0.00024 0.00136 0.00103 2.02190 A2 2.07466 0.00002 0.00048 -0.00206 -0.00154 2.07313 A3 2.18754 0.00034 -0.00025 0.00080 0.00058 2.18812 A4 2.00047 -0.00039 -0.00100 -0.00456 -0.00568 1.99479 A5 1.88906 0.00042 0.00271 0.00927 0.01197 1.90103 A6 1.82453 0.00027 0.00297 0.00582 0.00892 1.83345 A7 1.97057 0.00016 0.00235 0.00048 0.00287 1.97344 A8 1.91298 0.00019 -0.00546 0.00242 -0.00296 1.91002 A9 1.85526 -0.00067 -0.00158 -0.01394 -0.01573 1.83954 A10 1.99134 0.00036 -0.00262 0.00680 0.00408 1.99542 A11 1.92998 -0.00046 0.00058 -0.01010 -0.00950 1.92048 A12 1.86188 -0.00002 -0.00550 -0.00066 -0.00609 1.85579 A13 1.99716 -0.00006 -0.00056 -0.00317 -0.00365 1.99351 A14 1.81322 -0.00017 -0.00033 -0.00358 -0.00389 1.80933 A15 1.85572 0.00039 0.00899 0.01214 0.02094 1.87666 A16 2.01277 0.00000 -0.00221 -0.00193 -0.00434 2.00843 A17 2.19592 -0.00003 0.00151 0.00057 0.00218 2.19811 A18 2.07398 0.00002 0.00069 0.00141 0.00220 2.07618 A19 1.95682 0.00033 0.00043 0.00420 0.00388 1.96070 A20 2.14192 -0.00142 0.00054 -0.00863 -0.00856 2.13337 A21 2.18253 0.00108 0.00182 0.00487 0.00624 2.18877 A22 1.95490 0.00010 -0.00247 0.00257 -0.00060 1.95430 A23 2.15130 -0.00121 0.00191 -0.00751 -0.00598 2.14532 A24 2.17617 0.00111 0.00267 0.00505 0.00735 2.18352 A25 2.02318 -0.00052 -0.00183 0.00210 -0.00006 2.02312 A26 1.69868 0.00063 -0.00088 -0.00045 -0.00169 1.69699 A27 1.87178 -0.00032 -0.00548 -0.00045 -0.00594 1.86584 A28 1.94036 -0.00026 -0.00391 -0.00074 -0.00468 1.93569 A29 2.15589 -0.00004 -0.00066 0.00006 -0.00078 2.15511 A30 2.15021 0.00026 0.00110 0.00203 0.00295 2.15315 A31 1.97685 -0.00021 -0.00038 -0.00143 -0.00199 1.97485 A32 2.15826 -0.00010 -0.00030 -0.00076 -0.00125 2.15701 A33 2.15133 0.00025 0.00143 0.00166 0.00290 2.15424 A34 1.97358 -0.00015 -0.00052 -0.00106 -0.00176 1.97182 D1 3.11948 0.00008 0.00460 0.00423 0.00872 3.12819 D2 0.90302 -0.00018 0.00002 -0.00057 -0.00067 0.90235 D3 -1.06916 0.00028 -0.00069 0.00860 0.00788 -1.06128 D4 -0.00730 0.00006 0.00533 -0.00295 0.00233 -0.00497 D5 -2.22376 -0.00020 0.00075 -0.00775 -0.00706 -2.23082 D6 2.08725 0.00025 0.00004 0.00142 0.00149 2.08874 D7 0.05438 0.00005 0.00116 -0.00927 -0.00812 0.04626 D8 -3.12216 0.00003 0.00106 -0.00755 -0.00645 -3.12861 D9 -3.10312 0.00007 0.00038 -0.00159 -0.00127 -3.10439 D10 0.00353 0.00004 0.00028 0.00013 0.00040 0.00393 D11 -1.00703 0.00013 0.00364 0.03778 0.04139 -0.96564 D12 2.09274 0.00023 0.03253 0.04097 0.07330 2.16604 D13 3.04254 0.00020 0.00111 0.03608 0.03712 3.07966 D14 -0.14088 0.00029 0.02999 0.03927 0.06904 -0.07185 D15 0.94459 0.00032 0.00750 0.04200 0.04938 0.99397 D16 -2.23883 0.00041 0.03639 0.04519 0.08129 -2.15754 D17 0.93279 0.00016 -0.01013 -0.00392 -0.01401 0.91879 D18 2.93841 0.00004 -0.01636 -0.00503 -0.02142 2.91699 D19 3.08500 -0.00004 -0.01252 -0.00457 -0.01709 3.06792 D20 -1.19257 -0.00016 -0.01875 -0.00568 -0.02450 -1.21707 D21 -1.06334 -0.00014 -0.01381 -0.01106 -0.02468 -1.08802 D22 0.94227 -0.00026 -0.02004 -0.01217 -0.03209 0.91018 D23 3.09801 0.00009 -0.00073 0.00207 0.00140 3.09941 D24 -0.01123 0.00012 -0.00066 0.00049 -0.00016 -0.01139 D25 -0.90437 -0.00009 -0.00329 -0.00562 -0.00876 -0.91313 D26 2.26957 -0.00006 -0.00323 -0.00720 -0.01031 2.25926 D27 1.10640 0.00013 0.00460 0.00325 0.00779 1.11418 D28 -2.00285 0.00015 0.00467 0.00167 0.00623 -1.99662 D29 0.74119 0.00040 0.00638 0.04202 0.04850 0.78969 D30 -2.46373 0.00036 0.03575 0.04939 0.08497 -2.37876 D31 3.01893 0.00043 0.00273 0.03952 0.04243 3.06136 D32 -0.18599 0.00040 0.03210 0.04689 0.07890 -0.10709 D33 -1.27344 0.00044 0.00762 0.04113 0.04897 -1.22447 D34 1.80482 0.00040 0.03699 0.04850 0.08544 1.89026 D35 -1.05487 -0.00009 -0.01838 -0.00149 -0.01993 -1.07480 D36 3.11871 -0.00040 -0.01258 -0.00718 -0.01985 3.09886 D37 1.00534 -0.00043 -0.01589 -0.00745 -0.02357 0.98177 D38 0.18379 -0.00084 -0.00587 -0.05577 -0.06163 0.12216 D39 -2.91527 -0.00087 -0.03518 -0.05866 -0.09399 -3.00926 D40 -2.89272 -0.00070 -0.03593 -0.06277 -0.09884 -2.99156 D41 0.29141 -0.00072 -0.06524 -0.06565 -0.13120 0.16021 D42 0.05299 -0.00005 -0.05203 0.00663 -0.04533 0.00765 D43 -3.06346 -0.00055 -0.02901 -0.02815 -0.05709 -3.12055 D44 3.12290 -0.00013 -0.01893 0.01486 -0.00414 3.11877 D45 0.00646 -0.00063 0.00409 -0.01992 -0.01589 -0.00944 D46 0.04435 -0.00004 -0.05101 0.01283 -0.03829 0.00607 D47 -3.10323 -0.00052 -0.02784 -0.02188 -0.04982 3.13013 D48 3.13878 0.00003 -0.01877 0.01630 -0.00236 3.13642 D49 -0.00880 -0.00045 0.00439 -0.01840 -0.01390 -0.02270 D50 0.07662 0.00044 0.01786 0.00275 0.02051 0.09713 D51 -1.87357 0.00057 0.02557 0.00368 0.02924 -1.84433 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.260062 0.001800 NO RMS Displacement 0.061067 0.001200 NO Predicted change in Energy=-4.087616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602337 -0.194017 1.731724 2 6 0 0.387005 0.932881 0.772769 3 6 0 -0.301375 -1.452035 -0.116526 4 6 0 0.225773 -1.408811 1.301441 5 1 0 1.031984 0.021859 2.701695 6 1 0 0.296306 -2.329723 1.861412 7 1 0 -0.568944 -2.466475 -0.473403 8 1 0 0.693104 1.921615 1.157560 9 6 0 -1.405124 -0.414191 -0.295686 10 6 0 -1.044516 0.901628 0.294138 11 8 0 0.800973 -1.068111 -0.972382 12 16 0 1.422958 0.499633 -0.727719 13 6 0 -2.537918 -0.685725 -0.943460 14 1 0 -2.759690 -1.650498 -1.378607 15 1 0 -3.324568 0.041598 -1.097611 16 6 0 -1.870806 1.942859 0.410248 17 1 0 -1.583765 2.887231 0.847633 18 1 0 -2.893535 1.933039 0.061404 19 8 0 1.011166 1.395016 -1.799320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495280 0.000000 3 C 2.411500 2.636767 0.000000 4 C 1.342635 2.406037 1.513401 0.000000 5 H 1.082609 2.228612 3.448562 2.158125 0.000000 6 H 2.161415 3.440634 2.244950 1.080103 2.603313 7 H 3.376174 3.744651 1.108171 2.213662 4.340049 8 H 2.194037 1.104244 3.740828 3.366131 2.471490 9 C 2.861602 2.483531 1.525608 2.489961 3.887663 10 C 2.445243 1.509741 2.502126 2.822485 3.298814 11 O 2.848804 2.687171 1.447431 2.370064 3.839302 12 S 2.683921 1.874131 2.675050 3.031980 3.484538 13 C 4.154466 3.757726 2.504631 3.633239 5.150925 14 H 4.806113 4.604776 2.770478 4.019211 5.815705 15 H 4.845744 4.250704 3.511860 4.523721 5.780541 16 C 3.525475 2.499838 3.777025 4.052599 4.167392 17 H 3.880044 2.776512 4.626376 4.683625 4.300005 18 H 4.419893 3.502613 4.267280 4.736637 5.102298 19 O 3.893641 2.686781 3.558126 4.253588 4.705861 6 7 8 9 10 6 H 0.000000 7 H 2.493736 0.000000 8 H 4.327439 4.848519 0.000000 9 C 3.349209 2.223208 3.459837 0.000000 10 C 3.833508 3.487034 2.192075 1.486375 0.000000 11 O 3.142729 2.020167 3.672430 2.398414 2.981572 12 S 3.997274 3.581920 2.471638 3.003294 2.700782 13 C 4.313104 2.696088 4.653172 1.332878 2.506309 14 H 4.505350 2.506907 5.577985 2.129794 3.500463 15 H 5.243063 3.778033 4.976138 2.129576 2.806288 16 C 5.005718 4.681658 2.670685 2.504175 1.334316 17 H 5.637289 5.606886 2.492509 3.498354 2.130673 18 H 5.620165 5.004545 3.750422 2.802208 2.129987 19 O 5.271212 4.377890 3.020200 3.372329 2.975203 11 12 13 14 15 11 O 0.000000 12 S 1.704273 0.000000 13 C 3.360840 4.140067 0.000000 14 H 3.630773 4.747764 1.081353 0.000000 15 H 4.274017 4.783892 1.082395 1.805889 0.000000 16 C 4.256291 3.771837 3.031010 4.111245 2.828756 17 H 4.964288 4.150029 4.109067 5.189406 3.861606 18 H 4.870831 4.616219 2.827390 3.864361 2.259791 19 O 2.606722 1.455889 4.202139 4.865338 4.595947 16 17 18 19 16 C 0.000000 17 H 1.079600 0.000000 18 H 1.080631 1.801149 0.000000 19 O 3.672614 3.995839 4.358722 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 0.425749 -0.915830 1.730604 2 6 0 0.409097 0.465985 1.159489 3 6 0 -0.318456 -1.449304 -0.500292 4 6 0 0.026626 -1.895679 0.904005 5 1 0 0.742551 -1.051904 2.756841 6 1 0 -0.035798 -2.945748 1.149120 7 1 0 -0.605655 -2.273113 -1.183592 8 1 0 0.729183 1.252972 1.864861 9 6 0 -1.319046 -0.298668 -0.451956 10 6 0 -0.949185 0.729724 0.555477 11 8 0 0.906481 -0.937742 -1.077260 12 16 0 1.595509 0.407698 -0.290130 13 6 0 -2.376262 -0.241427 -1.261637 14 1 0 -2.604918 -0.999019 -1.998586 15 1 0 -3.086863 0.575025 -1.256057 16 6 0 -1.712327 1.764861 0.911154 17 1 0 -1.420715 2.495748 1.650276 18 1 0 -2.681025 1.967232 0.477064 19 8 0 1.383259 1.624950 -1.060105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3410788 1.1135458 0.9924150 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9744978289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.006567 -0.012120 0.013071 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320723489886E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380397 0.000448204 -0.000603817 2 6 -0.000066499 -0.000464746 0.002311232 3 6 0.001036605 -0.000579896 -0.001758562 4 6 -0.000429050 0.000287645 0.000732394 5 1 -0.000061634 0.000050274 0.000031095 6 1 0.000013656 0.000209312 -0.000110398 7 1 0.000130260 0.000004831 -0.000423894 8 1 -0.000208183 0.000124970 0.000663781 9 6 0.000141338 0.001223450 0.001693714 10 6 0.000256797 -0.001312896 -0.001760968 11 8 -0.000406825 0.000339001 0.000849265 12 16 -0.000349826 -0.001092110 -0.000924931 13 6 -0.000535825 -0.000400394 0.000251306 14 1 -0.000122589 0.000026464 0.000022934 15 1 0.000144344 -0.000046363 -0.000183497 16 6 -0.000072201 0.000609475 -0.000370477 17 1 0.000031457 0.000162543 -0.000108613 18 1 -0.000064270 -0.000073229 0.000220344 19 8 0.000182048 0.000483464 -0.000530909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002311232 RMS 0.000682237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001068299 RMS 0.000304929 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 5 6 DE= -5.18D-04 DEPred=-4.09D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 2.4000D+00 9.8073D-01 Trust test= 1.27D+00 RLast= 3.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00359 0.01186 0.01239 0.01322 0.01793 Eigenvalues --- 0.02101 0.02404 0.02740 0.02956 0.02962 Eigenvalues --- 0.03596 0.04890 0.05271 0.05490 0.07038 Eigenvalues --- 0.08199 0.08317 0.10608 0.11445 0.12551 Eigenvalues --- 0.14399 0.15987 0.15995 0.16000 0.16001 Eigenvalues --- 0.16011 0.16012 0.18182 0.20700 0.22117 Eigenvalues --- 0.24030 0.24991 0.28328 0.28959 0.30184 Eigenvalues --- 0.31341 0.32809 0.32919 0.33213 0.33932 Eigenvalues --- 0.35530 0.35812 0.35838 0.35918 0.36010 Eigenvalues --- 0.36027 0.37277 0.48994 0.51880 0.58504 Eigenvalues --- 0.62371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.67665691D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45779 -0.45779 Iteration 1 RMS(Cart)= 0.05249037 RMS(Int)= 0.00062921 Iteration 2 RMS(Cart)= 0.00108756 RMS(Int)= 0.00021206 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00021206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82567 -0.00086 -0.00024 -0.00214 -0.00238 2.82329 R2 2.53721 -0.00003 0.00051 -0.00048 -0.00002 2.53719 R3 2.04583 0.00001 -0.00018 0.00007 -0.00012 2.04572 R4 2.08672 0.00029 0.00033 0.00109 0.00142 2.08814 R5 2.85300 0.00025 -0.00028 0.00253 0.00224 2.85524 R6 3.54159 0.00107 -0.00251 0.00477 0.00223 3.54383 R7 2.85991 0.00058 0.00101 0.00057 0.00153 2.86144 R8 2.09414 0.00010 0.00045 0.00027 0.00072 2.09486 R9 2.88298 0.00031 -0.00161 0.00216 0.00057 2.88355 R10 2.73525 -0.00087 0.00104 -0.00217 -0.00109 2.73416 R11 2.04110 -0.00023 0.00003 -0.00091 -0.00088 2.04022 R12 2.80884 -0.00084 -0.00048 -0.00320 -0.00365 2.80519 R13 2.51877 0.00048 0.00008 0.00109 0.00116 2.51994 R14 2.52149 0.00059 -0.00034 0.00151 0.00117 2.52266 R15 3.22061 -0.00047 -0.00151 -0.00186 -0.00334 3.21727 R16 2.75123 0.00064 -0.00172 0.00232 0.00060 2.75183 R17 2.04346 -0.00001 0.00042 -0.00012 0.00031 2.04377 R18 2.04543 -0.00011 -0.00016 -0.00037 -0.00053 2.04490 R19 2.04015 0.00011 0.00034 0.00035 0.00069 2.04084 R20 2.04210 -0.00001 -0.00004 0.00001 -0.00004 2.04206 A1 2.02190 -0.00007 0.00047 0.00191 0.00222 2.02413 A2 2.07313 -0.00001 -0.00070 -0.00108 -0.00171 2.07141 A3 2.18812 0.00007 0.00027 -0.00084 -0.00050 2.18762 A4 1.99479 -0.00027 -0.00260 -0.00290 -0.00556 1.98923 A5 1.90103 0.00023 0.00548 0.00673 0.01195 1.91298 A6 1.83345 0.00016 0.00408 -0.00107 0.00326 1.83670 A7 1.97344 0.00009 0.00131 -0.00044 0.00114 1.97457 A8 1.91002 0.00042 -0.00136 0.00578 0.00441 1.91443 A9 1.83954 -0.00065 -0.00720 -0.00869 -0.01608 1.82345 A10 1.99542 0.00029 0.00187 0.00321 0.00503 2.00046 A11 1.92048 -0.00052 -0.00435 -0.00864 -0.01322 1.90726 A12 1.85579 0.00016 -0.00279 0.00294 0.00041 1.85620 A13 1.99351 0.00016 -0.00167 0.00144 0.00006 1.99357 A14 1.80933 -0.00014 -0.00178 -0.00264 -0.00444 1.80489 A15 1.87666 0.00008 0.00959 0.00463 0.01397 1.89063 A16 2.00843 0.00016 -0.00199 0.00021 -0.00197 2.00647 A17 2.19811 -0.00011 0.00100 -0.00026 0.00084 2.19894 A18 2.07618 -0.00006 0.00101 0.00012 0.00122 2.07740 A19 1.96070 0.00014 0.00178 0.00151 0.00220 1.96290 A20 2.13337 -0.00029 -0.00392 -0.00105 -0.00463 2.12874 A21 2.18877 0.00014 0.00286 -0.00048 0.00272 2.19149 A22 1.95430 0.00017 -0.00027 0.00335 0.00199 1.95629 A23 2.14532 -0.00028 -0.00274 -0.00186 -0.00420 2.14112 A24 2.18352 0.00010 0.00337 -0.00152 0.00225 2.18577 A25 2.02312 0.00023 -0.00003 0.00502 0.00482 2.02794 A26 1.69699 -0.00007 -0.00077 -0.00194 -0.00292 1.69407 A27 1.86584 0.00042 -0.00272 0.00301 0.00031 1.86615 A28 1.93569 0.00017 -0.00214 0.00355 0.00128 1.93697 A29 2.15511 0.00012 -0.00036 0.00110 0.00073 2.15584 A30 2.15315 -0.00002 0.00135 -0.00043 0.00091 2.15406 A31 1.97485 -0.00011 -0.00091 -0.00079 -0.00172 1.97314 A32 2.15701 0.00006 -0.00057 0.00070 0.00012 2.15713 A33 2.15424 -0.00002 0.00133 -0.00037 0.00095 2.15518 A34 1.97182 -0.00004 -0.00081 -0.00021 -0.00103 1.97080 D1 3.12819 -0.00013 0.00399 -0.00294 0.00088 3.12908 D2 0.90235 -0.00024 -0.00031 -0.00569 -0.00628 0.89607 D3 -1.06128 0.00033 0.00361 0.00184 0.00535 -1.05593 D4 -0.00497 -0.00006 0.00107 -0.00123 -0.00019 -0.00516 D5 -2.23082 -0.00017 -0.00323 -0.00398 -0.00735 -2.23817 D6 2.08874 0.00040 0.00068 0.00355 0.00428 2.09302 D7 0.04626 0.00016 -0.00372 -0.00328 -0.00697 0.03929 D8 -3.12861 0.00004 -0.00295 -0.00105 -0.00385 -3.13246 D9 -3.10439 0.00008 -0.00058 -0.00512 -0.00582 -3.11021 D10 0.00393 -0.00004 0.00018 -0.00289 -0.00270 0.00123 D11 -0.96564 0.00031 0.01895 0.03171 0.05068 -0.91495 D12 2.16604 0.00010 0.03356 0.02932 0.06282 2.22885 D13 3.07966 0.00042 0.01700 0.03045 0.04744 3.12710 D14 -0.07185 0.00020 0.03161 0.02805 0.05957 -0.01228 D15 0.99397 0.00028 0.02260 0.02924 0.05174 1.04571 D16 -2.15754 0.00006 0.03721 0.02684 0.06387 -2.09367 D17 0.91879 -0.00008 -0.00641 0.00589 -0.00042 0.91837 D18 2.91699 0.00020 -0.00981 0.00981 -0.00010 2.91689 D19 3.06792 -0.00008 -0.00782 0.00498 -0.00267 3.06524 D20 -1.21707 0.00019 -0.01122 0.00890 -0.00235 -1.21942 D21 -1.08802 -0.00012 -0.01130 0.00250 -0.00834 -1.09636 D22 0.91018 0.00015 -0.01469 0.00642 -0.00801 0.90217 D23 3.09941 -0.00008 0.00064 -0.00258 -0.00179 3.09762 D24 -0.01139 0.00003 -0.00007 -0.00464 -0.00468 -0.01607 D25 -0.91313 -0.00007 -0.00401 -0.00558 -0.00925 -0.92237 D26 2.25926 0.00004 -0.00472 -0.00764 -0.01213 2.24712 D27 1.11418 -0.00015 0.00356 -0.00288 0.00073 1.11491 D28 -1.99662 -0.00004 0.00285 -0.00493 -0.00216 -1.99878 D29 0.78969 0.00023 0.02220 0.03087 0.05306 0.84276 D30 -2.37876 0.00004 0.03890 0.03012 0.06887 -2.30989 D31 3.06136 0.00031 0.01942 0.02883 0.04834 3.10971 D32 -0.10709 0.00011 0.03612 0.02808 0.06415 -0.04294 D33 -1.22447 0.00027 0.02242 0.02933 0.05189 -1.17259 D34 1.89026 0.00008 0.03911 0.02858 0.06769 1.95795 D35 -1.07480 0.00024 -0.00912 0.01211 0.00287 -1.07193 D36 3.09886 -0.00010 -0.00909 0.00839 -0.00089 3.09797 D37 0.98177 -0.00025 -0.01079 0.00589 -0.00532 0.97644 D38 0.12216 -0.00069 -0.02821 -0.04265 -0.07087 0.05129 D39 -3.00926 -0.00047 -0.04303 -0.04018 -0.08333 -3.09259 D40 -2.99156 -0.00048 -0.04525 -0.04186 -0.08722 -3.07878 D41 0.16021 -0.00026 -0.06006 -0.03940 -0.09968 0.06053 D42 0.00765 0.00017 -0.02075 0.00002 -0.02068 -0.01302 D43 -3.12055 0.00029 -0.02614 0.01156 -0.01452 -3.13507 D44 3.11877 -0.00006 -0.00189 -0.00080 -0.00276 3.11601 D45 -0.00944 0.00006 -0.00728 0.01074 0.00340 -0.00604 D46 0.00607 0.00026 -0.01753 0.00452 -0.01301 -0.00694 D47 3.13013 0.00033 -0.02281 0.01297 -0.00984 3.12030 D48 3.13642 0.00001 -0.00108 0.00183 0.00075 3.13717 D49 -0.02270 0.00008 -0.00636 0.01028 0.00392 -0.01878 D50 0.09713 0.00021 0.00939 -0.01194 -0.00260 0.09453 D51 -1.84433 -0.00027 0.01338 -0.01540 -0.00196 -1.84629 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.194002 0.001800 NO RMS Displacement 0.052488 0.001200 NO Predicted change in Energy=-1.623649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588520 -0.217242 1.736933 2 6 0 0.378730 0.926257 0.798585 3 6 0 -0.287824 -1.444255 -0.143989 4 6 0 0.227940 -1.426970 1.279570 5 1 0 1.003731 -0.016277 2.716279 6 1 0 0.300944 -2.357806 1.821629 7 1 0 -0.542526 -2.451476 -0.530665 8 1 0 0.674727 1.907022 1.212714 9 6 0 -1.407384 -0.417309 -0.286693 10 6 0 -1.040882 0.904099 0.281757 11 8 0 0.816944 -1.032314 -0.982552 12 16 0 1.430468 0.530984 -0.702881 13 6 0 -2.566190 -0.713513 -0.876301 14 1 0 -2.790018 -1.683022 -1.300123 15 1 0 -3.373185 -0.002486 -0.995339 16 6 0 -1.846282 1.967034 0.341374 17 1 0 -1.552814 2.916107 0.765008 18 1 0 -2.856872 1.971471 -0.041257 19 8 0 1.023336 1.447468 -1.758740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494021 0.000000 3 C 2.410686 2.636677 0.000000 4 C 1.342624 2.406608 1.514210 0.000000 5 H 1.082546 2.226331 3.447951 2.157786 0.000000 6 H 2.161455 3.440601 2.246080 1.079636 2.603280 7 H 3.378323 3.744957 1.108551 2.218148 4.343242 8 H 2.189688 1.104996 3.741418 3.364460 2.463338 9 C 2.849337 2.484593 1.525909 2.479290 3.871969 10 C 2.455584 1.510927 2.502624 2.835388 3.309749 11 O 2.848178 2.683372 1.446857 2.370628 3.840388 12 S 2.687268 1.875312 2.677024 3.034760 3.488876 13 C 4.126435 3.763860 2.502243 3.600550 5.112446 14 H 4.773546 4.610193 2.766701 3.978499 5.770794 15 H 4.817316 4.261172 3.510406 4.491377 5.738788 16 C 3.556249 2.498586 3.781701 4.086792 4.206694 17 H 3.917630 2.773354 4.630252 4.722094 4.352270 18 H 4.452320 3.502417 4.275248 4.775987 5.143871 19 O 3.896158 2.688325 3.562109 4.257508 4.708368 6 7 8 9 10 6 H 0.000000 7 H 2.500700 0.000000 8 H 4.324263 4.849493 0.000000 9 C 3.336006 2.223812 3.462069 0.000000 10 C 3.848601 3.488305 2.194505 1.484445 0.000000 11 O 3.144299 2.016527 3.671392 2.410412 2.966427 12 S 3.999260 3.580145 2.476717 3.020907 2.686317 13 C 4.266495 2.689832 4.662052 1.333494 2.506857 14 H 4.444628 2.496760 5.586343 2.130903 3.500717 15 H 5.194426 3.771751 4.990722 2.130406 2.809360 16 C 5.050344 4.688653 2.668018 2.504434 1.334935 17 H 5.689202 5.613413 2.486088 3.498412 2.131615 18 H 5.673163 5.015793 3.748172 2.804910 2.131066 19 O 5.274561 4.377426 3.026921 3.398929 2.952943 11 12 13 14 15 11 O 0.000000 12 S 1.702507 0.000000 13 C 3.399782 4.189526 0.000000 14 H 3.678919 4.803231 1.081514 0.000000 15 H 4.314845 4.842025 1.082113 1.804765 0.000000 16 C 4.223936 3.726902 3.030896 4.111941 2.827940 17 H 4.925419 4.091880 4.110349 5.191091 3.864034 18 H 4.837942 4.571000 2.826823 3.865816 2.252411 19 O 2.606604 1.456206 4.281733 4.954995 4.691966 16 17 18 19 16 C 0.000000 17 H 1.079967 0.000000 18 H 1.080611 1.800825 0.000000 19 O 3.593763 3.893938 4.275552 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 0.391990 -0.955250 1.716392 2 6 0 0.438950 0.431241 1.161833 3 6 0 -0.386746 -1.427987 -0.515535 4 6 0 -0.052419 -1.907891 0.881157 5 1 0 0.704249 -1.116149 2.740360 6 1 0 -0.159564 -2.956571 1.114402 7 1 0 -0.711202 -2.226361 -1.212826 8 1 0 0.797505 1.190305 1.880357 9 6 0 -1.348207 -0.246503 -0.425597 10 6 0 -0.898230 0.778042 0.549804 11 8 0 0.854627 -0.961280 -1.093955 12 16 0 1.612719 0.338700 -0.297789 13 6 0 -2.452512 -0.176681 -1.169801 14 1 0 -2.737427 -0.933262 -1.888190 15 1 0 -3.147066 0.652127 -1.129298 16 6 0 -1.570887 1.886309 0.868124 17 1 0 -1.219815 2.613058 1.585698 18 1 0 -2.518545 2.156581 0.424708 19 8 0 1.452463 1.575453 -1.049650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3474265 1.1205468 0.9807036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9484076329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.000281 -0.006875 0.023767 Ang= 2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322822506450E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234932 0.000220043 -0.000612950 2 6 -0.000552094 0.000289367 0.001442144 3 6 0.001371284 -0.000627102 -0.000836250 4 6 -0.000432303 0.000119680 0.000308052 5 1 0.000059586 -0.000025863 0.000125552 6 1 -0.000011045 0.000071694 -0.000040666 7 1 0.000136251 0.000088683 -0.000045512 8 1 -0.000389364 -0.000084654 0.000153576 9 6 -0.000372495 0.000175704 0.000042389 10 6 0.000661023 -0.000200048 -0.000143120 11 8 -0.001172261 0.000276358 0.000590485 12 16 0.000092807 -0.000726201 -0.000752045 13 6 0.000112548 0.000023673 -0.000195428 14 1 -0.000112127 0.000053176 0.000354268 15 1 0.000086660 0.000031927 -0.000040411 16 6 -0.000083038 0.000081585 0.000089059 17 1 0.000109255 0.000038120 -0.000296965 18 1 -0.000024999 -0.000130238 0.000084104 19 8 0.000285379 0.000324098 -0.000226283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442144 RMS 0.000431482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028061 RMS 0.000208516 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.10D-04 DEPred=-1.62D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 2.4000D+00 8.0805D-01 Trust test= 1.29D+00 RLast= 2.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.01184 0.01297 0.01323 0.01802 Eigenvalues --- 0.02117 0.02406 0.02784 0.02957 0.02962 Eigenvalues --- 0.03651 0.04930 0.05259 0.05460 0.07034 Eigenvalues --- 0.08129 0.08342 0.10621 0.11364 0.12663 Eigenvalues --- 0.14322 0.15989 0.15997 0.16000 0.16001 Eigenvalues --- 0.16010 0.16041 0.17936 0.20774 0.22140 Eigenvalues --- 0.24293 0.24998 0.28495 0.28908 0.30207 Eigenvalues --- 0.31297 0.32809 0.32948 0.33307 0.33808 Eigenvalues --- 0.35538 0.35814 0.35851 0.35919 0.36006 Eigenvalues --- 0.36036 0.37425 0.49179 0.51887 0.58508 Eigenvalues --- 0.62421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.43220132D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58973 -0.73533 0.14560 Iteration 1 RMS(Cart)= 0.03256469 RMS(Int)= 0.00024533 Iteration 2 RMS(Cart)= 0.00041587 RMS(Int)= 0.00009421 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82329 -0.00034 -0.00133 -0.00053 -0.00184 2.82145 R2 2.53719 0.00006 -0.00018 0.00044 0.00031 2.53750 R3 2.04572 0.00013 -0.00001 0.00050 0.00049 2.04621 R4 2.08814 -0.00012 0.00073 -0.00100 -0.00027 2.08787 R5 2.85524 -0.00046 0.00141 -0.00236 -0.00097 2.85427 R6 3.54383 0.00088 0.00212 0.00213 0.00425 3.54807 R7 2.86144 0.00008 0.00058 0.00000 0.00060 2.86204 R8 2.09486 -0.00010 0.00028 -0.00052 -0.00024 2.09462 R9 2.88355 0.00027 0.00085 -0.00055 0.00030 2.88385 R10 2.73416 -0.00103 -0.00097 -0.00239 -0.00337 2.73080 R11 2.04022 -0.00008 -0.00053 0.00006 -0.00047 2.03975 R12 2.80519 -0.00006 -0.00200 0.00064 -0.00139 2.80381 R13 2.51994 -0.00015 0.00066 -0.00098 -0.00032 2.51962 R14 2.52266 -0.00001 0.00080 -0.00089 -0.00009 2.52257 R15 3.21727 -0.00010 -0.00149 -0.00019 -0.00170 3.21557 R16 2.75183 0.00029 0.00090 -0.00167 -0.00077 2.75106 R17 2.04377 -0.00016 0.00005 -0.00058 -0.00053 2.04323 R18 2.04490 -0.00004 -0.00026 -0.00004 -0.00030 2.04459 R19 2.04084 -0.00005 0.00030 -0.00032 -0.00002 2.04082 R20 2.04206 -0.00001 -0.00001 -0.00004 -0.00005 2.04201 A1 2.02413 0.00009 0.00116 0.00083 0.00191 2.02604 A2 2.07141 0.00001 -0.00079 0.00008 -0.00067 2.07074 A3 2.18762 -0.00010 -0.00038 -0.00090 -0.00124 2.18638 A4 1.98923 -0.00003 -0.00245 0.00141 -0.00102 1.98822 A5 1.91298 0.00009 0.00531 0.00155 0.00668 1.91966 A6 1.83670 -0.00003 0.00062 -0.00279 -0.00209 1.83462 A7 1.97457 -0.00001 0.00025 -0.00152 -0.00113 1.97344 A8 1.91443 0.00030 0.00303 0.00223 0.00523 1.91966 A9 1.82345 -0.00033 -0.00720 -0.00118 -0.00839 1.81506 A10 2.00046 0.00010 0.00237 0.00060 0.00300 2.00346 A11 1.90726 -0.00023 -0.00642 -0.00196 -0.00851 1.89874 A12 1.85620 0.00019 0.00113 0.00266 0.00385 1.86005 A13 1.99357 0.00015 0.00056 0.00068 0.00136 1.99493 A14 1.80489 -0.00001 -0.00205 0.00024 -0.00184 1.80305 A15 1.89063 -0.00020 0.00519 -0.00205 0.00310 1.89373 A16 2.00647 0.00004 -0.00053 0.00033 -0.00027 2.00620 A17 2.19894 -0.00002 0.00017 -0.00007 0.00014 2.19908 A18 2.07740 -0.00002 0.00040 -0.00028 0.00015 2.07754 A19 1.96290 -0.00003 0.00073 -0.00036 -0.00006 1.96284 A20 2.12874 0.00020 -0.00148 0.00086 -0.00037 2.12837 A21 2.19149 -0.00017 0.00069 -0.00046 0.00048 2.19197 A22 1.95629 0.00019 0.00126 0.00200 0.00281 1.95910 A23 2.14112 0.00006 -0.00160 -0.00056 -0.00190 2.13922 A24 2.18577 -0.00024 0.00025 -0.00145 -0.00094 2.18483 A25 2.02794 0.00044 0.00285 0.00255 0.00532 2.03326 A26 1.69407 -0.00025 -0.00148 -0.00053 -0.00207 1.69199 A27 1.86615 0.00027 0.00105 0.00069 0.00174 1.86789 A28 1.93697 0.00021 0.00143 0.00250 0.00390 1.94087 A29 2.15584 0.00007 0.00055 0.00014 0.00068 2.15652 A30 2.15406 -0.00008 0.00011 -0.00035 -0.00026 2.15380 A31 1.97314 0.00002 -0.00072 0.00042 -0.00031 1.97283 A32 2.15713 0.00003 0.00025 -0.00008 0.00016 2.15729 A33 2.15518 -0.00012 0.00014 -0.00075 -0.00062 2.15457 A34 1.97080 0.00008 -0.00035 0.00071 0.00036 1.97116 D1 3.12908 -0.00014 -0.00075 -0.00304 -0.00384 3.12523 D2 0.89607 -0.00017 -0.00360 -0.00341 -0.00714 0.88894 D3 -1.05593 0.00019 0.00201 -0.00136 0.00063 -1.05530 D4 -0.00516 -0.00008 -0.00045 -0.00369 -0.00414 -0.00931 D5 -2.23817 -0.00011 -0.00331 -0.00406 -0.00743 -2.24560 D6 2.09302 0.00025 0.00231 -0.00200 0.00033 2.09335 D7 0.03929 0.00016 -0.00293 0.00047 -0.00245 0.03684 D8 -3.13246 0.00005 -0.00133 -0.00044 -0.00171 -3.13417 D9 -3.11021 0.00009 -0.00325 0.00117 -0.00212 -3.11234 D10 0.00123 -0.00001 -0.00165 0.00026 -0.00138 -0.00016 D11 -0.91495 0.00020 0.02386 0.00828 0.03218 -0.88278 D12 2.22885 0.00013 0.02637 0.01219 0.03860 2.26746 D13 3.12710 0.00018 0.02257 0.00631 0.02890 -3.12718 D14 -0.01228 0.00011 0.02508 0.01021 0.03533 0.02305 D15 1.04571 0.00003 0.02332 0.00516 0.02847 1.07418 D16 -2.09367 -0.00003 0.02583 0.00907 0.03490 -2.05877 D17 0.91837 -0.00006 0.00179 0.00628 0.00809 0.92646 D18 2.91689 0.00015 0.00306 0.00897 0.01198 2.92887 D19 3.06524 0.00005 0.00091 0.00753 0.00853 3.07377 D20 -1.21942 0.00026 0.00218 0.01022 0.01241 -1.20701 D21 -1.09636 0.00000 -0.00132 0.00621 0.00505 -1.09131 D22 0.90217 0.00021 -0.00005 0.00890 0.00893 0.91110 D23 3.09762 -0.00006 -0.00126 -0.00084 -0.00203 3.09558 D24 -0.01607 0.00003 -0.00274 0.00000 -0.00272 -0.01879 D25 -0.92237 0.00002 -0.00418 -0.00114 -0.00518 -0.92756 D26 2.24712 0.00012 -0.00565 -0.00031 -0.00587 2.24125 D27 1.11491 -0.00022 -0.00070 -0.00311 -0.00380 1.11112 D28 -1.99878 -0.00012 -0.00218 -0.00227 -0.00448 -2.00326 D29 0.84276 0.00003 0.02423 0.00616 0.03033 0.87309 D30 -2.30989 0.00000 0.02824 0.01018 0.03839 -2.27150 D31 3.10971 0.00009 0.02233 0.00582 0.02813 3.13784 D32 -0.04294 0.00005 0.02634 0.00984 0.03619 -0.00675 D33 -1.17259 0.00003 0.02347 0.00518 0.02864 -1.14394 D34 1.95795 0.00000 0.02748 0.00920 0.03670 1.99466 D35 -1.07193 0.00025 0.00459 0.00978 0.01436 -1.05757 D36 3.09797 0.00006 0.00237 0.00777 0.01009 3.10806 D37 0.97644 -0.00002 0.00029 0.00785 0.00800 0.98444 D38 0.05129 -0.00021 -0.03282 -0.00944 -0.04229 0.00900 D39 -3.09259 -0.00014 -0.03546 -0.01346 -0.04892 -3.14150 D40 -3.07878 -0.00018 -0.03704 -0.01364 -0.05069 -3.12947 D41 0.06053 -0.00011 -0.03968 -0.01766 -0.05732 0.00321 D42 -0.01302 0.00031 -0.00559 0.00892 0.00332 -0.00971 D43 -3.13507 0.00008 -0.00025 -0.00592 -0.00618 -3.14126 D44 3.11601 0.00027 -0.00102 0.01348 0.01247 3.12848 D45 -0.00604 0.00005 0.00432 -0.00135 0.00297 -0.00307 D46 -0.00694 0.00030 -0.00210 0.00688 0.00480 -0.00213 D47 3.12030 0.00014 0.00145 -0.00363 -0.00216 3.11814 D48 3.13717 0.00023 0.00078 0.01131 0.01207 -3.13394 D49 -0.01878 0.00007 0.00434 0.00080 0.00511 -0.01367 D50 0.09453 -0.00007 -0.00452 -0.01040 -0.01494 0.07959 D51 -1.84629 -0.00031 -0.00541 -0.01162 -0.01701 -1.86330 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.115278 0.001800 NO RMS Displacement 0.032561 0.001200 NO Predicted change in Energy=-4.854991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580406 -0.230686 1.738387 2 6 0 0.371789 0.923294 0.814265 3 6 0 -0.280896 -1.440073 -0.161069 4 6 0 0.228954 -1.437134 1.265058 5 1 0 0.988664 -0.039995 2.722986 6 1 0 0.304658 -2.373708 1.796261 7 1 0 -0.526959 -2.442682 -0.564592 8 1 0 0.657319 1.899674 1.245378 9 6 0 -1.409710 -0.420208 -0.281627 10 6 0 -1.038876 0.904277 0.274809 11 8 0 0.818767 -1.007467 -0.992833 12 16 0 1.436698 0.547973 -0.685847 13 6 0 -2.582368 -0.728052 -0.836481 14 1 0 -2.813730 -1.702894 -1.242949 15 1 0 -3.398136 -0.024085 -0.934336 16 6 0 -1.832708 1.977159 0.300902 17 1 0 -1.533642 2.932230 0.706742 18 1 0 -2.836242 1.985419 -0.099740 19 8 0 1.047374 1.484731 -1.730001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493048 0.000000 3 C 2.410890 2.638708 0.000000 4 C 1.342787 2.407330 1.514528 0.000000 5 H 1.082807 2.225236 3.448155 2.157477 0.000000 6 H 2.161464 3.440791 2.246261 1.079387 2.602479 7 H 3.379778 3.746838 1.108424 2.220394 4.344903 8 H 2.188015 1.104854 3.743295 3.364250 2.460779 9 C 2.841995 2.485904 1.526067 2.472164 3.863219 10 C 2.460138 1.510415 2.502099 2.840809 3.316043 11 O 2.849521 2.682021 1.445075 2.372882 3.843459 12 S 2.686346 1.877560 2.679151 3.034028 3.488062 13 C 4.108583 3.765495 2.501984 3.580893 5.088761 14 H 4.751412 4.612649 2.766728 3.952044 5.740389 15 H 4.797387 4.262331 3.510006 4.470998 5.711415 16 C 3.572683 2.496795 3.781404 4.103346 4.230312 17 H 3.941767 2.770930 4.630281 4.744450 4.388780 18 H 4.468033 3.500712 4.274056 4.792909 5.167204 19 O 3.897490 2.691639 3.574959 4.263507 4.707157 6 7 8 9 10 6 H 0.000000 7 H 2.503991 0.000000 8 H 4.323151 4.851244 0.000000 9 C 3.327588 2.224797 3.462111 0.000000 10 C 3.855527 3.488380 2.193148 1.483712 0.000000 11 O 3.148010 2.013507 3.672482 2.411805 2.951699 12 S 3.997323 3.579758 2.482772 3.033613 2.679231 13 C 4.239626 2.690462 4.662044 1.333325 2.506358 14 H 4.405807 2.497354 5.587347 2.130890 3.500148 15 H 5.166001 3.772265 4.989862 2.129971 2.808913 16 C 5.072916 4.689250 2.664259 2.503126 1.334888 17 H 5.720085 5.614213 2.481252 3.497295 2.131654 18 H 5.697549 5.015672 3.744552 2.802698 2.130652 19 O 5.279555 4.388767 3.029390 3.429846 2.951039 11 12 13 14 15 11 O 0.000000 12 S 1.701609 0.000000 13 C 3.416173 4.219457 0.000000 14 H 3.706914 4.841787 1.081231 0.000000 15 H 4.330443 4.874896 1.081953 1.804209 0.000000 16 C 4.196674 3.702062 3.028828 4.109583 2.825130 17 H 4.893220 4.055478 4.108409 5.188862 3.861253 18 H 4.807711 4.546184 2.823148 3.861488 2.247306 19 O 2.608971 1.455798 4.343940 5.030536 4.761530 16 17 18 19 16 C 0.000000 17 H 1.079957 0.000000 18 H 1.080585 1.801009 0.000000 19 O 3.558360 3.833356 4.241570 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 0.356788 -0.982028 1.706517 2 6 0 0.454963 0.405712 1.164546 3 6 0 -0.442229 -1.409336 -0.527621 4 6 0 -0.122184 -1.912098 0.864714 5 1 0 0.663234 -1.162769 2.729207 6 1 0 -0.265952 -2.957882 1.089976 7 1 0 -0.793958 -2.188163 -1.233537 8 1 0 0.837624 1.144465 1.891538 9 6 0 -1.367560 -0.201203 -0.413359 10 6 0 -0.861044 0.812211 0.544678 11 8 0 0.808627 -0.975766 -1.106945 12 16 0 1.625650 0.278539 -0.297832 13 6 0 -2.495223 -0.107044 -1.118531 14 1 0 -2.827715 -0.861772 -1.817742 15 1 0 -3.167919 0.738070 -1.056204 16 6 0 -1.468386 1.964048 0.838504 17 1 0 -1.072730 2.687431 1.535985 18 1 0 -2.398943 2.278512 0.388128 19 8 0 1.527023 1.531255 -1.032897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3541567 1.1223277 0.9727667 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9190616590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.000732 -0.002750 0.019549 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323461560802E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107324 -0.000126520 -0.000297092 2 6 -0.000310367 0.000302008 0.000512548 3 6 0.000813100 -0.000226905 -0.000053047 4 6 -0.000036735 0.000082129 0.000077248 5 1 0.000062446 -0.000051722 0.000074943 6 1 -0.000037651 -0.000000183 0.000031651 7 1 0.000053463 -0.000007957 0.000104921 8 1 -0.000142541 -0.000080862 -0.000052484 9 6 -0.000371741 -0.000170348 -0.000350234 10 6 0.000579485 -0.000018636 0.000309924 11 8 -0.000570906 0.000071375 0.000037047 12 16 0.000370843 -0.000423952 -0.000054869 13 6 -0.000279668 -0.000092703 0.000150507 14 1 0.000022536 0.000065396 0.000007168 15 1 0.000034162 0.000093926 -0.000146528 16 6 -0.000254261 0.000375911 -0.000211284 17 1 -0.000004552 -0.000014306 -0.000002840 18 1 -0.000088669 -0.000060125 0.000068699 19 8 0.000053734 0.000283475 -0.000206276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813100 RMS 0.000239407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446105 RMS 0.000119752 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -6.39D-05 DEPred=-4.85D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.4000D+00 4.8194D-01 Trust test= 1.32D+00 RLast= 1.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.01177 0.01254 0.01322 0.01775 Eigenvalues --- 0.02039 0.02488 0.02658 0.02957 0.02969 Eigenvalues --- 0.03715 0.04953 0.05241 0.05460 0.07034 Eigenvalues --- 0.08058 0.08316 0.10640 0.11280 0.12685 Eigenvalues --- 0.14281 0.15988 0.15996 0.16000 0.16004 Eigenvalues --- 0.16007 0.16031 0.17924 0.20735 0.21686 Eigenvalues --- 0.24412 0.25002 0.28291 0.29364 0.30222 Eigenvalues --- 0.31342 0.32812 0.32925 0.33250 0.33896 Eigenvalues --- 0.35531 0.35820 0.35839 0.35924 0.36014 Eigenvalues --- 0.36034 0.36927 0.48972 0.51888 0.58522 Eigenvalues --- 0.62588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.73484035D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21730 -0.10096 -0.26312 0.14678 Iteration 1 RMS(Cart)= 0.00799839 RMS(Int)= 0.00004054 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00003388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82145 0.00006 -0.00060 0.00022 -0.00038 2.82108 R2 2.53750 -0.00008 -0.00010 -0.00003 -0.00009 2.53741 R3 2.04621 0.00008 0.00015 0.00022 0.00037 2.04658 R4 2.08787 -0.00013 0.00000 -0.00054 -0.00054 2.08734 R5 2.85427 -0.00004 0.00014 -0.00017 -0.00004 2.85423 R6 3.54807 0.00040 0.00199 0.00072 0.00271 3.55079 R7 2.86204 -0.00003 -0.00002 0.00021 0.00023 2.86227 R8 2.09462 -0.00004 -0.00011 -0.00009 -0.00020 2.09442 R9 2.88385 0.00042 0.00065 0.00051 0.00115 2.88500 R10 2.73080 -0.00032 -0.00119 -0.00029 -0.00150 2.72929 R11 2.03975 0.00001 -0.00021 0.00021 -0.00001 2.03974 R12 2.80381 0.00034 -0.00057 0.00153 0.00093 2.80474 R13 2.51962 0.00018 0.00004 0.00022 0.00026 2.51988 R14 2.52257 0.00045 0.00022 0.00061 0.00083 2.52341 R15 3.21557 0.00007 -0.00027 0.00025 -0.00003 3.21554 R16 2.75106 0.00032 0.00045 -0.00026 0.00019 2.75125 R17 2.04323 -0.00007 -0.00022 -0.00010 -0.00032 2.04292 R18 2.04459 0.00005 -0.00008 0.00019 0.00012 2.04471 R19 2.04082 -0.00001 -0.00003 -0.00003 -0.00006 2.04076 R20 2.04201 0.00006 0.00000 0.00018 0.00017 2.04218 A1 2.02604 0.00010 0.00052 0.00007 0.00059 2.02663 A2 2.07074 0.00001 -0.00012 0.00034 0.00022 2.07096 A3 2.18638 -0.00011 -0.00041 -0.00040 -0.00081 2.18557 A4 1.98822 0.00005 -0.00003 0.00062 0.00063 1.98885 A5 1.91966 0.00007 0.00108 0.00103 0.00211 1.92177 A6 1.83462 -0.00014 -0.00138 -0.00178 -0.00321 1.83140 A7 1.97344 -0.00005 -0.00054 -0.00031 -0.00087 1.97257 A8 1.91966 0.00007 0.00208 -0.00039 0.00169 1.92136 A9 1.81506 0.00000 -0.00139 0.00070 -0.00064 1.81443 A10 2.00346 -0.00004 0.00064 -0.00086 -0.00019 2.00327 A11 1.89874 0.00005 -0.00199 0.00051 -0.00146 1.89729 A12 1.86005 0.00002 0.00178 0.00076 0.00246 1.86251 A13 1.99493 0.00000 0.00084 -0.00026 0.00054 1.99547 A14 1.80305 0.00002 -0.00034 0.00042 0.00008 1.80313 A15 1.89373 -0.00006 -0.00078 -0.00051 -0.00122 1.89250 A16 2.00620 0.00000 0.00035 -0.00005 0.00033 2.00653 A17 2.19908 -0.00001 -0.00019 -0.00003 -0.00024 2.19884 A18 2.07754 0.00001 -0.00015 0.00011 -0.00006 2.07749 A19 1.96284 -0.00015 -0.00033 -0.00093 -0.00111 1.96173 A20 2.12837 0.00027 0.00064 0.00070 0.00135 2.12972 A21 2.19197 -0.00011 -0.00049 0.00023 -0.00025 2.19173 A22 1.95910 0.00004 0.00093 0.00038 0.00144 1.96054 A23 2.13922 0.00021 -0.00002 0.00027 0.00024 2.13946 A24 2.18483 -0.00025 -0.00102 -0.00067 -0.00169 2.18314 A25 2.03326 0.00019 0.00172 0.00024 0.00194 2.03519 A26 1.69199 -0.00013 -0.00054 -0.00005 -0.00058 1.69141 A27 1.86789 0.00003 0.00129 -0.00074 0.00055 1.86844 A28 1.94087 0.00011 0.00168 0.00046 0.00219 1.94305 A29 2.15652 0.00001 0.00035 -0.00017 0.00017 2.15669 A30 2.15380 -0.00003 -0.00038 0.00011 -0.00027 2.15353 A31 1.97283 0.00001 0.00002 0.00004 0.00006 1.97289 A32 2.15729 0.00002 0.00023 -0.00006 0.00017 2.15746 A33 2.15457 -0.00004 -0.00045 0.00004 -0.00041 2.15416 A34 1.97116 0.00002 0.00022 0.00004 0.00026 1.97142 D1 3.12523 -0.00002 -0.00201 0.00040 -0.00158 3.12365 D2 0.88894 -0.00005 -0.00218 -0.00056 -0.00271 0.88623 D3 -1.05530 0.00000 -0.00040 -0.00093 -0.00129 -1.05659 D4 -0.00931 0.00000 -0.00126 -0.00080 -0.00205 -0.01136 D5 -2.24560 -0.00003 -0.00143 -0.00176 -0.00318 -2.24878 D6 2.09335 0.00002 0.00035 -0.00212 -0.00176 2.09159 D7 0.03684 0.00006 -0.00015 -0.00054 -0.00070 0.03614 D8 -3.13417 0.00004 0.00013 0.00048 0.00059 -3.13358 D9 -3.11234 0.00004 -0.00095 0.00074 -0.00019 -3.11252 D10 -0.00016 0.00002 -0.00067 0.00177 0.00110 0.00094 D11 -0.88278 0.00012 0.00681 0.00238 0.00920 -0.87357 D12 2.26746 0.00010 0.00494 0.00536 0.01034 2.27780 D13 -3.12718 0.00004 0.00635 0.00092 0.00728 -3.11990 D14 0.02305 0.00003 0.00447 0.00390 0.00842 0.03147 D15 1.07418 -0.00002 0.00496 0.00112 0.00610 1.08028 D16 -2.05877 -0.00003 0.00308 0.00410 0.00723 -2.05154 D17 0.92646 0.00001 0.00377 0.00381 0.00754 0.93400 D18 2.92887 0.00009 0.00574 0.00409 0.00982 2.93869 D19 3.07377 0.00002 0.00405 0.00325 0.00728 3.08105 D20 -1.20701 0.00010 0.00602 0.00353 0.00957 -1.19744 D21 -1.09131 0.00000 0.00375 0.00309 0.00676 -1.08455 D22 0.91110 0.00008 0.00572 0.00337 0.00904 0.92014 D23 3.09558 -0.00003 -0.00086 0.00062 -0.00026 3.09533 D24 -0.01879 -0.00001 -0.00111 -0.00032 -0.00144 -0.02023 D25 -0.92756 -0.00001 -0.00092 0.00001 -0.00096 -0.92851 D26 2.24125 0.00001 -0.00117 -0.00094 -0.00214 2.23911 D27 1.11112 -0.00005 -0.00188 0.00008 -0.00182 1.10930 D28 -2.00326 -0.00003 -0.00214 -0.00087 -0.00300 -2.00626 D29 0.87309 -0.00003 0.00565 0.00155 0.00717 0.88026 D30 -2.27150 -0.00002 0.00388 0.00272 0.00663 -2.26487 D31 3.13784 -0.00004 0.00551 0.00061 0.00608 -3.13927 D32 -0.00675 -0.00003 0.00375 0.00177 0.00554 -0.00121 D33 -1.14394 -0.00004 0.00507 0.00065 0.00569 -1.13825 D34 1.99466 -0.00004 0.00331 0.00181 0.00515 1.99980 D35 -1.05757 0.00011 0.00638 0.00407 0.01049 -1.04708 D36 3.10806 0.00013 0.00500 0.00449 0.00954 3.11760 D37 0.98444 0.00014 0.00458 0.00481 0.00947 0.99391 D38 0.00900 -0.00002 -0.00839 -0.00264 -0.01105 -0.00205 D39 -3.14150 0.00000 -0.00653 -0.00571 -0.01220 3.12948 D40 -3.12947 -0.00003 -0.00665 -0.00386 -0.01049 -3.13996 D41 0.00321 -0.00001 -0.00479 -0.00693 -0.01164 -0.00843 D42 -0.00971 -0.00002 0.00497 -0.00317 0.00179 -0.00792 D43 -3.14126 0.00014 0.00535 0.00012 0.00546 -3.13580 D44 3.12848 -0.00001 0.00300 -0.00184 0.00117 3.12965 D45 -0.00307 0.00015 0.00337 0.00145 0.00484 0.00177 D46 -0.00213 0.00001 0.00515 -0.00372 0.00144 -0.00070 D47 3.11814 0.00010 0.00570 -0.00260 0.00311 3.12124 D48 -3.13394 -0.00001 0.00306 -0.00035 0.00270 -3.13124 D49 -0.01367 0.00008 0.00361 0.00077 0.00437 -0.00930 D50 0.07959 -0.00012 -0.00656 -0.00529 -0.01185 0.06774 D51 -1.86330 -0.00013 -0.00822 -0.00458 -0.01281 -1.87611 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.028998 0.001800 NO RMS Displacement 0.007997 0.001200 NO Predicted change in Energy=-8.477973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580003 -0.233573 1.738204 2 6 0 0.369796 0.922948 0.817948 3 6 0 -0.279912 -1.439613 -0.164405 4 6 0 0.230758 -1.439305 1.261558 5 1 0 0.988252 -0.045724 2.723570 6 1 0 0.307682 -2.376996 1.790600 7 1 0 -0.523742 -2.441704 -0.570270 8 1 0 0.651981 1.898599 1.252174 9 6 0 -1.412094 -0.421914 -0.279250 10 6 0 -1.038937 0.904004 0.273517 11 8 0 0.814957 -1.000679 -0.997797 12 16 0 1.439990 0.549880 -0.680763 13 6 0 -2.588098 -0.731216 -0.826492 14 1 0 -2.821799 -1.706755 -1.229489 15 1 0 -3.403336 -0.026468 -0.923814 16 6 0 -1.831080 1.978859 0.290871 17 1 0 -1.531418 2.935946 0.691397 18 1 0 -2.834172 1.985620 -0.111155 19 8 0 1.062530 1.495860 -1.721092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492849 0.000000 3 C 2.411205 2.639855 0.000000 4 C 1.342741 2.407563 1.514647 0.000000 5 H 1.083005 2.225356 3.448415 2.157160 0.000000 6 H 2.161289 3.440864 2.246330 1.079383 2.601623 7 H 3.379815 3.747859 1.108317 2.220286 4.344678 8 H 2.188050 1.104570 3.744166 3.364390 2.461397 9 C 2.841486 2.487495 1.526675 2.471465 3.862656 10 C 2.461779 1.510395 2.502086 2.842437 3.318770 11 O 2.851203 2.682432 1.444280 2.374525 3.845848 12 S 2.684171 1.878997 2.680069 3.031783 3.485440 13 C 4.106358 3.766906 2.503579 3.578728 5.085579 14 H 4.748655 4.614501 2.768927 3.949045 5.736043 15 H 4.795438 4.262822 3.511333 4.469743 5.708750 16 C 3.578121 2.497321 3.781448 4.108194 4.238584 17 H 3.949652 2.771784 4.630786 4.751123 4.401002 18 H 4.472308 3.501131 4.273090 4.796692 5.174258 19 O 3.897499 2.693479 3.583633 4.266525 4.704999 6 7 8 9 10 6 H 0.000000 7 H 2.503829 0.000000 8 H 4.323096 4.851995 0.000000 9 C 3.326298 2.225627 3.462723 0.000000 10 C 3.857446 3.488720 2.192303 1.484202 0.000000 11 O 3.150672 2.012820 3.673520 2.410609 2.946350 12 S 3.994541 3.580227 2.485205 3.039733 2.679763 13 C 4.235954 2.693137 4.662070 1.333464 2.506764 14 H 4.400433 2.501157 5.587878 2.130971 3.500527 15 H 5.163786 3.774973 4.988628 2.129997 2.808873 16 C 5.079071 4.689571 2.663858 2.502858 1.335330 17 H 5.728690 5.614832 2.481489 3.497373 2.132123 18 H 5.702661 5.014985 3.744262 2.801211 2.130900 19 O 5.282120 4.398302 3.028376 3.446814 2.957181 11 12 13 14 15 11 O 0.000000 12 S 1.701591 0.000000 13 C 3.418002 4.229413 0.000000 14 H 3.711902 4.853488 1.081064 0.000000 15 H 4.329961 4.883550 1.082014 1.804158 0.000000 16 C 4.188058 3.699453 3.027554 4.108135 2.822904 17 H 4.884247 4.050358 4.107145 5.187443 3.858612 18 H 4.797943 4.544696 2.820188 3.858039 2.243404 19 O 2.610968 1.455898 4.368897 5.058303 4.785092 16 17 18 19 16 C 0.000000 17 H 1.079923 0.000000 18 H 1.080677 1.801215 0.000000 19 O 3.557283 3.823940 4.244532 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 0.348743 -0.986955 1.704256 2 6 0 0.458393 0.400667 1.164736 3 6 0 -0.457875 -1.404763 -0.529287 4 6 0 -0.139257 -1.911800 0.861955 5 1 0 0.655232 -1.172571 2.726269 6 1 0 -0.292060 -2.956452 1.086499 7 1 0 -0.816864 -2.180006 -1.235325 8 1 0 0.846727 1.135348 1.892414 9 6 0 -1.374694 -0.189912 -0.409634 10 6 0 -0.852318 0.821202 0.543061 11 8 0 0.792590 -0.977535 -1.112173 12 16 0 1.629443 0.260283 -0.297989 13 6 0 -2.507543 -0.087697 -1.105573 14 1 0 -2.852440 -0.840902 -1.800145 15 1 0 -3.170676 0.764912 -1.041808 16 6 0 -1.443828 1.983620 0.829429 17 1 0 -1.037344 2.706933 1.520678 18 1 0 -2.371828 2.306122 0.379240 19 8 0 1.554715 1.518275 -1.027035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565090 1.1208191 0.9696385 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8400035065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000016 -0.000632 0.005329 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323573364599E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034133 -0.000083346 -0.000115398 2 6 -0.000300751 0.000072331 -0.000033178 3 6 0.000184402 0.000127989 0.000226616 4 6 -0.000011304 0.000047845 -0.000069812 5 1 0.000024910 -0.000018083 0.000013142 6 1 -0.000020374 -0.000017731 0.000016699 7 1 0.000006613 -0.000025784 0.000061081 8 1 -0.000015794 -0.000029652 -0.000060432 9 6 -0.000183011 -0.000065580 -0.000279597 10 6 0.000194280 0.000082106 0.000249504 11 8 -0.000182130 -0.000045076 -0.000125334 12 16 0.000120454 -0.000025130 0.000116805 13 6 0.000116469 0.000053125 0.000037515 14 1 0.000016730 0.000005140 0.000017325 15 1 -0.000009337 0.000008583 0.000023223 16 6 0.000028114 -0.000065685 -0.000077321 17 1 -0.000001564 -0.000032919 0.000022303 18 1 0.000005479 -0.000011368 -0.000011282 19 8 -0.000007320 0.000023234 -0.000011858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300751 RMS 0.000100331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213364 RMS 0.000043152 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.12D-05 DEPred=-8.48D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 2.4000D+00 1.4611D-01 Trust test= 1.32D+00 RLast= 4.87D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00958 0.01189 0.01322 0.01725 Eigenvalues --- 0.01984 0.02442 0.02708 0.02958 0.02981 Eigenvalues --- 0.03888 0.04948 0.05237 0.05484 0.07058 Eigenvalues --- 0.07995 0.08252 0.10745 0.11228 0.12698 Eigenvalues --- 0.14268 0.15963 0.15995 0.16000 0.16001 Eigenvalues --- 0.16006 0.16019 0.18017 0.20474 0.21611 Eigenvalues --- 0.23978 0.25004 0.27811 0.29072 0.30410 Eigenvalues --- 0.31542 0.32813 0.33045 0.33139 0.33882 Eigenvalues --- 0.35502 0.35801 0.35828 0.35930 0.36014 Eigenvalues --- 0.36035 0.36633 0.48672 0.51910 0.58487 Eigenvalues --- 0.64490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.07291403D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30446 -0.26899 -0.15116 0.16249 -0.04680 Iteration 1 RMS(Cart)= 0.00130956 RMS(Int)= 0.00001558 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00001550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82108 0.00001 0.00007 -0.00023 -0.00017 2.82091 R2 2.53741 -0.00008 0.00004 -0.00028 -0.00026 2.53716 R3 2.04658 0.00002 0.00013 -0.00002 0.00010 2.04669 R4 2.08734 -0.00005 -0.00030 0.00004 -0.00026 2.08707 R5 2.85423 -0.00021 -0.00033 -0.00044 -0.00076 2.85347 R6 3.55079 -0.00001 0.00046 0.00001 0.00047 3.55126 R7 2.86227 -0.00012 0.00002 -0.00037 -0.00036 2.86191 R8 2.09442 0.00000 -0.00011 0.00009 -0.00002 2.09440 R9 2.88500 0.00001 0.00013 -0.00019 -0.00006 2.88494 R10 2.72929 -0.00006 -0.00034 -0.00004 -0.00038 2.72891 R11 2.03974 0.00002 0.00009 -0.00001 0.00008 2.03982 R12 2.80474 0.00002 0.00061 -0.00051 0.00010 2.80484 R13 2.51988 -0.00016 -0.00006 -0.00025 -0.00031 2.51957 R14 2.52341 -0.00011 0.00008 -0.00023 -0.00015 2.52326 R15 3.21554 0.00004 0.00016 0.00015 0.00032 3.21586 R16 2.75125 0.00003 -0.00022 0.00034 0.00012 2.75137 R17 2.04292 -0.00001 -0.00011 0.00003 -0.00008 2.04283 R18 2.04471 0.00001 0.00007 -0.00002 0.00005 2.04476 R19 2.04076 -0.00002 -0.00007 -0.00002 -0.00008 2.04068 R20 2.04218 0.00000 0.00005 -0.00004 0.00001 2.04220 A1 2.02663 0.00002 0.00004 -0.00014 -0.00009 2.02654 A2 2.07096 0.00001 0.00017 0.00009 0.00025 2.07122 A3 2.18557 -0.00003 -0.00020 0.00005 -0.00016 2.18541 A4 1.98885 0.00003 0.00053 -0.00003 0.00050 1.98934 A5 1.92177 0.00003 0.00006 0.00052 0.00061 1.92238 A6 1.83140 -0.00005 -0.00101 -0.00048 -0.00150 1.82990 A7 1.97257 -0.00001 -0.00030 0.00010 -0.00023 1.97235 A8 1.92136 -0.00002 0.00005 -0.00018 -0.00012 1.92124 A9 1.81443 0.00002 0.00063 0.00002 0.00065 1.81508 A10 2.00327 -0.00005 -0.00034 -0.00048 -0.00083 2.00244 A11 1.89729 0.00005 0.00034 0.00027 0.00064 1.89792 A12 1.86251 0.00004 0.00055 0.00050 0.00105 1.86356 A13 1.99547 0.00000 0.00003 -0.00005 -0.00004 1.99543 A14 1.80313 -0.00001 0.00029 -0.00004 0.00026 1.80339 A15 1.89250 -0.00003 -0.00090 -0.00017 -0.00107 1.89144 A16 2.00653 -0.00001 0.00011 -0.00003 0.00010 2.00662 A17 2.19884 0.00001 -0.00006 0.00003 -0.00003 2.19881 A18 2.07749 0.00000 -0.00005 0.00000 -0.00005 2.07743 A19 1.96173 -0.00005 -0.00041 -0.00023 -0.00059 1.96114 A20 2.12972 0.00006 0.00053 0.00008 0.00057 2.13029 A21 2.19173 -0.00001 -0.00008 0.00015 0.00002 2.19175 A22 1.96054 0.00003 0.00028 0.00016 0.00050 1.96104 A23 2.13946 0.00006 0.00021 0.00009 0.00025 2.13971 A24 2.18314 -0.00010 -0.00046 -0.00024 -0.00076 2.18238 A25 2.03519 -0.00002 0.00022 -0.00047 -0.00025 2.03495 A26 1.69141 -0.00002 0.00001 0.00009 0.00009 1.69150 A27 1.86844 -0.00004 -0.00008 -0.00006 -0.00014 1.86830 A28 1.94305 0.00000 0.00044 -0.00018 0.00026 1.94331 A29 2.15669 -0.00002 -0.00004 -0.00007 -0.00012 2.15657 A30 2.15353 0.00000 -0.00006 0.00001 -0.00005 2.15349 A31 1.97289 0.00002 0.00011 0.00006 0.00017 1.97306 A32 2.15746 -0.00001 -0.00001 -0.00006 -0.00008 2.15739 A33 2.15416 -0.00001 -0.00012 0.00002 -0.00011 2.15405 A34 1.97142 0.00002 0.00013 0.00007 0.00020 1.97162 D1 3.12365 0.00000 -0.00031 -0.00001 -0.00031 3.12334 D2 0.88623 -0.00003 -0.00038 -0.00056 -0.00093 0.88530 D3 -1.05659 -0.00004 -0.00062 -0.00057 -0.00119 -1.05778 D4 -0.01136 0.00002 -0.00064 0.00031 -0.00033 -0.01169 D5 -2.24878 -0.00001 -0.00071 -0.00024 -0.00094 -2.24972 D6 2.09159 -0.00002 -0.00095 -0.00025 -0.00121 2.09038 D7 0.03614 0.00003 0.00013 0.00025 0.00037 0.03652 D8 -3.13358 0.00004 0.00026 0.00059 0.00084 -3.13274 D9 -3.11252 0.00000 0.00048 -0.00010 0.00039 -3.11213 D10 0.00094 0.00002 0.00062 0.00025 0.00086 0.00180 D11 -0.87357 0.00003 0.00002 0.00066 0.00067 -0.87290 D12 2.27780 0.00004 0.00068 0.00096 0.00162 2.27942 D13 -3.11990 -0.00002 -0.00051 0.00018 -0.00033 -3.12023 D14 0.03147 0.00000 0.00016 0.00048 0.00063 0.03209 D15 1.08028 -0.00001 -0.00081 0.00034 -0.00048 1.07980 D16 -2.05154 0.00001 -0.00015 0.00064 0.00048 -2.05106 D17 0.93400 0.00003 0.00198 0.00112 0.00310 0.93709 D18 2.93869 0.00001 0.00242 0.00094 0.00337 2.94206 D19 3.08105 0.00002 0.00203 0.00070 0.00271 3.08376 D20 -1.19744 0.00000 0.00248 0.00051 0.00299 -1.19445 D21 -1.08455 0.00001 0.00205 0.00073 0.00276 -1.08180 D22 0.92014 -0.00001 0.00249 0.00055 0.00304 0.92318 D23 3.09533 0.00001 0.00012 0.00012 0.00023 3.09556 D24 -0.02023 0.00000 0.00000 -0.00020 -0.00020 -0.02044 D25 -0.92851 0.00001 0.00018 -0.00011 0.00006 -0.92845 D26 2.23911 0.00000 0.00006 -0.00043 -0.00038 2.23873 D27 1.10930 0.00002 -0.00041 0.00010 -0.00031 1.10899 D28 -2.00626 0.00001 -0.00053 -0.00022 -0.00075 -2.00701 D29 0.88026 -0.00002 -0.00061 0.00028 -0.00032 0.87994 D30 -2.26487 0.00002 -0.00061 0.00080 0.00019 -2.26468 D31 -3.13927 -0.00005 -0.00076 -0.00018 -0.00093 -3.14020 D32 -0.00121 -0.00001 -0.00076 0.00033 -0.00043 -0.00164 D33 -1.13825 -0.00008 -0.00096 -0.00037 -0.00132 -1.13958 D34 1.99980 -0.00004 -0.00096 0.00015 -0.00082 1.99898 D35 -1.04708 0.00001 0.00244 0.00094 0.00338 -1.04370 D36 3.11760 0.00005 0.00244 0.00128 0.00372 3.12132 D37 0.99391 0.00007 0.00268 0.00144 0.00414 0.99805 D38 -0.00205 0.00003 0.00045 -0.00057 -0.00011 -0.00216 D39 3.12948 0.00002 -0.00021 -0.00087 -0.00109 3.12839 D40 -3.13996 -0.00001 0.00047 -0.00111 -0.00063 -3.14059 D41 -0.00843 -0.00002 -0.00019 -0.00141 -0.00161 -0.01004 D42 -0.00792 -0.00001 0.00093 -0.00069 0.00024 -0.00768 D43 -3.13580 -0.00004 0.00045 -0.00079 -0.00034 -3.13614 D44 3.12965 0.00003 0.00092 -0.00010 0.00082 3.13047 D45 0.00177 0.00000 0.00044 -0.00020 0.00023 0.00201 D46 -0.00070 -0.00003 0.00032 -0.00165 -0.00133 -0.00203 D47 3.12124 -0.00001 -0.00032 0.00004 -0.00029 3.12095 D48 -3.13124 -0.00002 0.00105 -0.00131 -0.00026 -3.13150 D49 -0.00930 0.00000 0.00041 0.00037 0.00078 -0.00852 D50 0.06774 -0.00007 -0.00288 -0.00139 -0.00427 0.06347 D51 -1.87611 -0.00002 -0.00291 -0.00132 -0.00423 -1.88034 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.007981 0.001800 NO RMS Displacement 0.001310 0.001200 NO Predicted change in Energy=-1.041846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580550 -0.233688 1.737894 2 6 0 0.369145 0.922966 0.818222 3 6 0 -0.280136 -1.439352 -0.164346 4 6 0 0.231276 -1.439221 1.261148 5 1 0 0.989644 -0.046256 2.723048 6 1 0 0.308282 -2.377018 1.790076 7 1 0 -0.523967 -2.441767 -0.569384 8 1 0 0.650920 1.898745 1.252074 9 6 0 -1.412606 -0.422035 -0.279310 10 6 0 -1.039116 0.903746 0.273702 11 8 0 0.813013 -0.999835 -0.999337 12 16 0 1.440751 0.549267 -0.679632 13 6 0 -2.588754 -0.731134 -0.825956 14 1 0 -2.822786 -1.706763 -1.228428 15 1 0 -3.403968 -0.026250 -0.922794 16 6 0 -1.831296 1.978497 0.289797 17 1 0 -1.532152 2.935611 0.690529 18 1 0 -2.834191 1.984751 -0.112749 19 8 0 1.066754 1.497510 -1.719242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492761 0.000000 3 C 2.411000 2.639612 0.000000 4 C 1.342605 2.407305 1.514455 0.000000 5 H 1.083059 2.225482 3.448202 2.156994 0.000000 6 H 2.161184 3.440654 2.246156 1.079425 2.601373 7 H 3.379216 3.747603 1.108307 2.219536 4.343915 8 H 2.188206 1.104432 3.743796 3.364254 2.462017 9 C 2.842051 2.487618 1.526643 2.471847 3.863440 10 C 2.461896 1.509990 2.501608 2.842259 3.319287 11 O 2.851921 2.682854 1.444078 2.375136 3.846643 12 S 2.682797 1.879244 2.679847 3.030436 3.483731 13 C 4.106734 3.766767 2.503801 3.579100 5.086199 14 H 4.748864 4.614399 2.769269 3.949286 5.736381 15 H 4.795693 4.262456 3.511471 4.470021 5.709325 16 C 3.578792 2.497063 3.780745 4.108348 4.240052 17 H 3.950309 2.771638 4.630190 4.751257 4.402513 18 H 4.472896 3.500779 4.272042 4.796693 5.175756 19 O 3.896823 2.693601 3.585662 4.266747 4.703520 6 7 8 9 10 6 H 0.000000 7 H 2.502775 0.000000 8 H 4.323078 4.851610 0.000000 9 C 3.326526 2.225565 3.462557 0.000000 10 C 3.857238 3.488356 2.191679 1.484255 0.000000 11 O 3.151541 2.012845 3.673812 2.409496 2.945273 12 S 3.993131 3.580302 2.485239 3.040614 2.680344 13 C 4.236198 2.693592 4.661541 1.333300 2.506683 14 H 4.400477 2.501827 5.587416 2.130718 3.500376 15 H 5.163969 3.775451 4.987763 2.129845 2.808740 16 C 5.079286 4.688927 2.663407 2.502347 1.335252 17 H 5.728895 5.614269 2.481175 3.496951 2.131972 18 H 5.702711 5.013952 3.743814 2.800226 2.130777 19 O 5.282287 4.401189 3.026984 3.450403 2.959572 11 12 13 14 15 11 O 0.000000 12 S 1.701759 0.000000 13 C 3.416765 4.230574 0.000000 14 H 3.710966 4.854751 1.081021 0.000000 15 H 4.328586 4.884839 1.082041 1.804247 0.000000 16 C 4.186251 3.699836 3.026673 4.107213 2.821823 17 H 4.882948 4.050942 4.106234 5.186499 3.857347 18 H 4.795403 4.545009 2.818676 3.856442 2.241639 19 O 2.611393 1.455962 4.373505 5.063278 4.789940 16 17 18 19 16 C 0.000000 17 H 1.079880 0.000000 18 H 1.080685 1.801304 0.000000 19 O 3.558972 3.824846 4.246833 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 0.349083 -0.986653 1.703996 2 6 0 0.458475 0.400845 1.164348 3 6 0 -0.459811 -1.404271 -0.528538 4 6 0 -0.140168 -1.911192 0.862301 5 1 0 0.656720 -1.172616 2.725659 6 1 0 -0.293713 -2.955696 1.087231 7 1 0 -0.820026 -2.180025 -1.233375 8 1 0 0.847517 1.135793 1.891168 9 6 0 -1.375809 -0.188814 -0.409166 10 6 0 -0.851758 0.821966 0.543045 11 8 0 0.789356 -0.977063 -1.113720 12 16 0 1.629797 0.257677 -0.298207 13 6 0 -2.509111 -0.085824 -1.103939 14 1 0 -2.855451 -0.839177 -1.797564 15 1 0 -3.171459 0.767393 -1.039684 16 6 0 -1.441970 1.985301 0.828002 17 1 0 -1.035005 2.708611 1.518902 18 1 0 -2.369746 2.308078 0.377527 19 8 0 1.559499 1.516646 -1.026136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571783 1.1203471 0.9692549 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8355914973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 -0.000143 0.000557 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587004101E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031090 0.000029846 0.000072309 2 6 -0.000058466 0.000020485 -0.000054844 3 6 0.000011204 0.000032780 0.000067426 4 6 -0.000014538 -0.000070035 -0.000037264 5 1 0.000009486 0.000002784 0.000001145 6 1 -0.000000997 -0.000016916 0.000005663 7 1 0.000000068 -0.000041914 -0.000004575 8 1 0.000024166 0.000023003 -0.000001792 9 6 -0.000015116 -0.000014946 -0.000027117 10 6 0.000081572 0.000012769 0.000048532 11 8 -0.000007752 -0.000062072 -0.000105948 12 16 0.000034184 0.000109004 0.000029973 13 6 -0.000042115 -0.000009837 -0.000005488 14 1 0.000000376 -0.000009677 -0.000016716 15 1 -0.000006213 -0.000002055 0.000000321 16 6 -0.000057955 0.000036871 0.000014158 17 1 -0.000001457 0.000007666 0.000005112 18 1 0.000006976 0.000011969 -0.000021502 19 8 0.000005489 -0.000059727 0.000030606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109004 RMS 0.000037802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085872 RMS 0.000021926 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.36D-06 DEPred=-1.04D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 2.4000D+00 3.8604D-02 Trust test= 1.31D+00 RLast= 1.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00822 0.01193 0.01323 0.01739 Eigenvalues --- 0.02009 0.02309 0.02662 0.02949 0.03027 Eigenvalues --- 0.03938 0.04919 0.05193 0.05369 0.06982 Eigenvalues --- 0.07977 0.08199 0.10340 0.11238 0.12668 Eigenvalues --- 0.14350 0.15990 0.15995 0.15999 0.16001 Eigenvalues --- 0.16010 0.16020 0.17955 0.20519 0.21725 Eigenvalues --- 0.23622 0.24955 0.27382 0.28856 0.30411 Eigenvalues --- 0.31629 0.32813 0.33083 0.33285 0.34872 Eigenvalues --- 0.35502 0.35819 0.35863 0.35934 0.35992 Eigenvalues --- 0.36099 0.36986 0.49557 0.52774 0.58448 Eigenvalues --- 0.66651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.48948807D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07730 -0.03571 -0.06837 0.02958 -0.00280 Iteration 1 RMS(Cart)= 0.00031063 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82091 0.00006 0.00001 0.00014 0.00015 2.82106 R2 2.53716 0.00009 -0.00003 0.00016 0.00013 2.53728 R3 2.04669 0.00001 0.00001 0.00002 0.00003 2.04671 R4 2.08707 0.00003 -0.00003 0.00008 0.00005 2.08712 R5 2.85347 0.00000 -0.00003 -0.00009 -0.00012 2.85335 R6 3.55126 0.00000 0.00004 0.00008 0.00012 3.55138 R7 2.86191 0.00001 -0.00003 0.00002 -0.00001 2.86190 R8 2.09440 0.00004 0.00000 0.00012 0.00012 2.09452 R9 2.88494 0.00004 0.00004 0.00009 0.00013 2.88506 R10 2.72891 0.00005 0.00000 0.00007 0.00006 2.72897 R11 2.03982 0.00002 0.00002 0.00004 0.00006 2.03988 R12 2.80484 0.00008 0.00007 0.00018 0.00026 2.80509 R13 2.51957 0.00006 0.00000 0.00006 0.00005 2.51963 R14 2.52326 0.00008 0.00003 0.00008 0.00011 2.52337 R15 3.21586 0.00007 0.00006 0.00021 0.00027 3.21613 R16 2.75137 -0.00006 0.00004 -0.00017 -0.00013 2.75124 R17 2.04283 0.00001 0.00000 0.00004 0.00003 2.04286 R18 2.04476 0.00000 0.00002 0.00000 0.00001 2.04478 R19 2.04068 0.00001 -0.00001 0.00002 0.00001 2.04069 R20 2.04220 0.00000 0.00001 -0.00001 0.00000 2.04220 A1 2.02654 -0.00001 -0.00003 -0.00007 -0.00009 2.02644 A2 2.07122 0.00000 0.00004 0.00001 0.00005 2.07127 A3 2.18541 0.00001 -0.00001 0.00006 0.00004 2.18545 A4 1.98934 0.00000 0.00008 0.00002 0.00010 1.98944 A5 1.92238 0.00001 -0.00001 0.00015 0.00014 1.92252 A6 1.82990 -0.00001 -0.00018 -0.00015 -0.00033 1.82957 A7 1.97235 0.00000 -0.00002 0.00007 0.00005 1.97240 A8 1.92124 -0.00001 -0.00007 -0.00014 -0.00020 1.92104 A9 1.81508 0.00001 0.00020 0.00001 0.00022 1.81529 A10 2.00244 -0.00001 -0.00014 -0.00012 -0.00026 2.00217 A11 1.89792 0.00001 0.00018 0.00004 0.00022 1.89814 A12 1.86356 0.00001 0.00008 0.00016 0.00024 1.86380 A13 1.99543 0.00000 -0.00002 0.00004 0.00002 1.99545 A14 1.80339 -0.00001 0.00006 -0.00008 -0.00002 1.80337 A15 1.89144 0.00000 -0.00018 -0.00003 -0.00020 1.89124 A16 2.00662 0.00000 0.00002 0.00001 0.00004 2.00666 A17 2.19881 0.00000 -0.00001 0.00003 0.00001 2.19882 A18 2.07743 0.00000 -0.00001 -0.00004 -0.00005 2.07739 A19 1.96114 -0.00001 -0.00008 -0.00005 -0.00012 1.96101 A20 2.13029 -0.00001 0.00010 -0.00005 0.00005 2.13034 A21 2.19175 0.00002 -0.00001 0.00009 0.00007 2.19182 A22 1.96104 0.00000 0.00003 0.00001 0.00004 1.96108 A23 2.13971 0.00001 0.00007 0.00002 0.00009 2.13980 A24 2.18238 -0.00001 -0.00010 -0.00003 -0.00013 2.18225 A25 2.03495 -0.00003 -0.00007 -0.00018 -0.00024 2.03470 A26 1.69150 0.00003 0.00003 0.00011 0.00014 1.69164 A27 1.86830 0.00000 -0.00003 0.00007 0.00004 1.86834 A28 1.94331 -0.00003 0.00001 -0.00024 -0.00023 1.94308 A29 2.15657 0.00000 -0.00002 -0.00001 -0.00003 2.15654 A30 2.15349 0.00001 -0.00001 0.00003 0.00003 2.15351 A31 1.97306 0.00000 0.00002 -0.00002 0.00000 1.97306 A32 2.15739 0.00000 0.00000 0.00000 -0.00001 2.15738 A33 2.15405 0.00000 -0.00001 0.00002 0.00001 2.15406 A34 1.97162 -0.00001 0.00001 -0.00003 -0.00001 1.97161 D1 3.12334 0.00001 0.00002 0.00027 0.00029 3.12362 D2 0.88530 0.00000 -0.00001 0.00003 0.00002 0.88532 D3 -1.05778 -0.00001 -0.00015 0.00002 -0.00013 -1.05791 D4 -0.01169 0.00001 0.00000 -0.00001 -0.00001 -0.01170 D5 -2.24972 0.00000 -0.00003 -0.00025 -0.00028 -2.25000 D6 2.09038 -0.00001 -0.00016 -0.00026 -0.00042 2.08996 D7 0.03652 0.00000 0.00005 -0.00015 -0.00011 0.03641 D8 -3.13274 0.00001 0.00012 -0.00013 0.00000 -3.13274 D9 -3.11213 0.00001 0.00006 0.00015 0.00021 -3.11192 D10 0.00180 0.00001 0.00014 0.00017 0.00032 0.00212 D11 -0.87290 0.00000 -0.00029 0.00027 -0.00002 -0.87292 D12 2.27942 0.00001 -0.00030 0.00059 0.00029 2.27971 D13 -3.12023 -0.00001 -0.00036 0.00005 -0.00031 -3.12054 D14 0.03209 -0.00001 -0.00038 0.00038 0.00000 0.03209 D15 1.07980 -0.00001 -0.00040 0.00017 -0.00023 1.07957 D16 -2.05106 0.00000 -0.00042 0.00050 0.00008 -2.05098 D17 0.93709 0.00001 0.00033 0.00038 0.00072 0.93781 D18 2.94206 -0.00001 0.00035 0.00019 0.00054 2.94260 D19 3.08376 0.00001 0.00028 0.00025 0.00052 3.08428 D20 -1.19445 -0.00002 0.00029 0.00005 0.00034 -1.19411 D21 -1.08180 0.00000 0.00034 0.00027 0.00060 -1.08119 D22 0.92318 -0.00002 0.00035 0.00007 0.00042 0.92360 D23 3.09556 0.00000 0.00006 0.00011 0.00016 3.09572 D24 -0.02044 0.00000 -0.00002 0.00008 0.00007 -0.02037 D25 -0.92845 0.00000 0.00008 0.00009 0.00017 -0.92828 D26 2.23873 0.00000 0.00000 0.00007 0.00007 2.23881 D27 1.10899 0.00001 0.00000 0.00017 0.00017 1.10916 D28 -2.00701 0.00001 -0.00007 0.00014 0.00007 -2.00693 D29 0.87994 0.00000 -0.00039 0.00022 -0.00017 0.87977 D30 -2.26468 0.00000 -0.00054 0.00028 -0.00026 -2.26495 D31 -3.14020 0.00000 -0.00044 0.00011 -0.00032 -3.14052 D32 -0.00164 0.00000 -0.00059 0.00018 -0.00042 -0.00206 D33 -1.13958 -0.00001 -0.00049 0.00002 -0.00047 -1.14004 D34 1.99898 -0.00001 -0.00064 0.00008 -0.00056 1.99842 D35 -1.04370 0.00000 0.00032 0.00038 0.00070 -1.04300 D36 3.12132 0.00001 0.00041 0.00048 0.00089 3.12221 D37 0.99805 0.00001 0.00048 0.00049 0.00098 0.99902 D38 -0.00216 0.00000 0.00047 -0.00036 0.00010 -0.00205 D39 3.12839 0.00000 0.00048 -0.00070 -0.00021 3.12818 D40 -3.14059 0.00000 0.00063 -0.00043 0.00020 -3.14039 D41 -0.01004 -0.00001 0.00065 -0.00076 -0.00012 -0.01016 D42 -0.00768 -0.00001 -0.00005 -0.00019 -0.00024 -0.00791 D43 -3.13614 0.00000 0.00033 -0.00034 -0.00001 -3.13615 D44 3.13047 -0.00001 -0.00023 -0.00011 -0.00034 3.13012 D45 0.00201 0.00000 0.00015 -0.00027 -0.00012 0.00189 D46 -0.00203 -0.00001 -0.00021 -0.00015 -0.00036 -0.00238 D47 3.12095 -0.00002 0.00014 -0.00100 -0.00087 3.12008 D48 -3.13150 0.00000 -0.00023 0.00022 -0.00001 -3.13150 D49 -0.00852 -0.00002 0.00012 -0.00063 -0.00052 -0.00904 D50 0.06347 -0.00002 -0.00043 -0.00055 -0.00098 0.06249 D51 -1.88034 -0.00002 -0.00041 -0.00061 -0.00102 -1.88136 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001247 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.346921D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,10) 1.51 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1083 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4441 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0794 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0001 ! ! R13 R(9,13) 1.3333 -DE/DX = 0.0001 ! ! R14 R(10,16) 1.3353 -DE/DX = 0.0001 ! ! R15 R(11,12) 1.7018 -DE/DX = 0.0001 ! ! R16 R(12,19) 1.456 -DE/DX = -0.0001 ! ! R17 R(13,14) 1.081 -DE/DX = 0.0 ! ! R18 R(13,15) 1.082 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0799 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.112 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.672 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2148 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.981 -DE/DX = 0.0 ! ! A5 A(1,2,10) 110.1442 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.8456 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.0072 -DE/DX = 0.0 ! ! A8 A(8,2,12) 110.0788 -DE/DX = 0.0 ! ! A9 A(10,2,12) 103.9962 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7311 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.7429 -DE/DX = 0.0 ! ! A12 A(4,3,11) 106.7742 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.3297 -DE/DX = 0.0 ! ! A14 A(7,3,11) 103.3268 -DE/DX = 0.0 ! ! A15 A(9,3,11) 108.3715 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9709 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9825 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0282 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.365 -DE/DX = 0.0 ! ! A20 A(3,9,13) 122.0567 -DE/DX = 0.0 ! ! A21 A(10,9,13) 125.578 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.3591 -DE/DX = 0.0 ! ! A23 A(2,10,16) 122.5965 -DE/DX = 0.0 ! ! A24 A(9,10,16) 125.0413 -DE/DX = 0.0 ! ! A25 A(3,11,12) 116.5938 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.9159 -DE/DX = 0.0 ! ! A27 A(2,12,19) 107.0457 -DE/DX = 0.0 ! ! A28 A(11,12,19) 111.3436 -DE/DX = 0.0 ! ! A29 A(9,13,14) 123.5625 -DE/DX = 0.0 ! ! A30 A(9,13,15) 123.3857 -DE/DX = 0.0 ! ! A31 A(14,13,15) 113.048 -DE/DX = 0.0 ! ! A32 A(10,16,17) 123.6091 -DE/DX = 0.0 ! ! A33 A(10,16,18) 123.418 -DE/DX = 0.0 ! ! A34 A(17,16,18) 112.9654 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.954 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.724 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -60.6063 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6697 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -128.8997 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 119.7699 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0922 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4925 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3119 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1034 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -50.0138 -DE/DX = 0.0 ! ! D12 D(1,2,10,16) 130.6012 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -178.776 -DE/DX = 0.0 ! ! D14 D(8,2,10,16) 1.8389 -DE/DX = 0.0 ! ! D15 D(12,2,10,9) 61.8681 -DE/DX = 0.0 ! ! D16 D(12,2,10,16) -117.517 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 53.6915 -DE/DX = 0.0 ! ! D18 D(1,2,12,19) 168.5679 -DE/DX = 0.0 ! ! D19 D(8,2,12,11) 176.6865 -DE/DX = 0.0 ! ! D20 D(8,2,12,19) -68.437 -DE/DX = 0.0 ! ! D21 D(10,2,12,11) -61.9824 -DE/DX = 0.0 ! ! D22 D(10,2,12,19) 52.8941 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3626 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1709 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -53.1965 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 128.27 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) 63.5405 -DE/DX = 0.0 ! ! D28 D(11,3,4,6) -114.993 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 50.4171 -DE/DX = 0.0 ! ! D30 D(4,3,9,13) -129.7567 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -179.9203 -DE/DX = 0.0 ! ! D32 D(7,3,9,13) -0.094 -DE/DX = 0.0 ! ! D33 D(11,3,9,10) -65.293 -DE/DX = 0.0 ! ! D34 D(11,3,9,13) 114.5333 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) -59.7993 -DE/DX = 0.0 ! ! D36 D(7,3,11,12) 178.8384 -DE/DX = 0.0 ! ! D37 D(9,3,11,12) 57.1839 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -0.1236 -DE/DX = 0.0 ! ! D39 D(3,9,10,16) 179.2436 -DE/DX = 0.0 ! ! D40 D(13,9,10,2) -179.9426 -DE/DX = 0.0 ! ! D41 D(13,9,10,16) -0.5754 -DE/DX = 0.0 ! ! D42 D(3,9,13,14) -0.4398 -DE/DX = 0.0 ! ! D43 D(3,9,13,15) -179.6875 -DE/DX = 0.0 ! ! D44 D(10,9,13,14) 179.3626 -DE/DX = 0.0 ! ! D45 D(10,9,13,15) 0.115 -DE/DX = 0.0 ! ! D46 D(2,10,16,17) -0.1161 -DE/DX = 0.0 ! ! D47 D(2,10,16,18) 178.8173 -DE/DX = 0.0 ! ! D48 D(9,10,16,17) -179.4215 -DE/DX = 0.0 ! ! D49 D(9,10,16,18) -0.4881 -DE/DX = 0.0 ! ! D50 D(3,11,12,2) 3.6368 -DE/DX = 0.0 ! ! D51 D(3,11,12,19) -107.7353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580550 -0.233688 1.737894 2 6 0 0.369145 0.922966 0.818222 3 6 0 -0.280136 -1.439352 -0.164346 4 6 0 0.231276 -1.439221 1.261148 5 1 0 0.989644 -0.046256 2.723048 6 1 0 0.308282 -2.377018 1.790076 7 1 0 -0.523967 -2.441767 -0.569384 8 1 0 0.650920 1.898745 1.252074 9 6 0 -1.412606 -0.422035 -0.279310 10 6 0 -1.039116 0.903746 0.273702 11 8 0 0.813013 -0.999835 -0.999337 12 16 0 1.440751 0.549267 -0.679632 13 6 0 -2.588754 -0.731134 -0.825956 14 1 0 -2.822786 -1.706763 -1.228428 15 1 0 -3.403968 -0.026250 -0.922794 16 6 0 -1.831296 1.978497 0.289797 17 1 0 -1.532152 2.935611 0.690529 18 1 0 -2.834191 1.984751 -0.112749 19 8 0 1.066754 1.497510 -1.719242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492761 0.000000 3 C 2.411000 2.639612 0.000000 4 C 1.342605 2.407305 1.514455 0.000000 5 H 1.083059 2.225482 3.448202 2.156994 0.000000 6 H 2.161184 3.440654 2.246156 1.079425 2.601373 7 H 3.379216 3.747603 1.108307 2.219536 4.343915 8 H 2.188206 1.104432 3.743796 3.364254 2.462017 9 C 2.842051 2.487618 1.526643 2.471847 3.863440 10 C 2.461896 1.509990 2.501608 2.842259 3.319287 11 O 2.851921 2.682854 1.444078 2.375136 3.846643 12 S 2.682797 1.879244 2.679847 3.030436 3.483731 13 C 4.106734 3.766767 2.503801 3.579100 5.086199 14 H 4.748864 4.614399 2.769269 3.949286 5.736381 15 H 4.795693 4.262456 3.511471 4.470021 5.709325 16 C 3.578792 2.497063 3.780745 4.108348 4.240052 17 H 3.950309 2.771638 4.630190 4.751257 4.402513 18 H 4.472896 3.500779 4.272042 4.796693 5.175756 19 O 3.896823 2.693601 3.585662 4.266747 4.703520 6 7 8 9 10 6 H 0.000000 7 H 2.502775 0.000000 8 H 4.323078 4.851610 0.000000 9 C 3.326526 2.225565 3.462557 0.000000 10 C 3.857238 3.488356 2.191679 1.484255 0.000000 11 O 3.151541 2.012845 3.673812 2.409496 2.945273 12 S 3.993131 3.580302 2.485239 3.040614 2.680344 13 C 4.236198 2.693592 4.661541 1.333300 2.506683 14 H 4.400477 2.501827 5.587416 2.130718 3.500376 15 H 5.163969 3.775451 4.987763 2.129845 2.808740 16 C 5.079286 4.688927 2.663407 2.502347 1.335252 17 H 5.728895 5.614269 2.481175 3.496951 2.131972 18 H 5.702711 5.013952 3.743814 2.800226 2.130777 19 O 5.282287 4.401189 3.026984 3.450403 2.959572 11 12 13 14 15 11 O 0.000000 12 S 1.701759 0.000000 13 C 3.416765 4.230574 0.000000 14 H 3.710966 4.854751 1.081021 0.000000 15 H 4.328586 4.884839 1.082041 1.804247 0.000000 16 C 4.186251 3.699836 3.026673 4.107213 2.821823 17 H 4.882948 4.050942 4.106234 5.186499 3.857347 18 H 4.795403 4.545009 2.818676 3.856442 2.241639 19 O 2.611393 1.455962 4.373505 5.063278 4.789940 16 17 18 19 16 C 0.000000 17 H 1.079880 0.000000 18 H 1.080685 1.801304 0.000000 19 O 3.558972 3.824846 4.246833 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 0.349083 -0.986653 1.703996 2 6 0 0.458475 0.400845 1.164348 3 6 0 -0.459811 -1.404271 -0.528538 4 6 0 -0.140168 -1.911192 0.862301 5 1 0 0.656720 -1.172616 2.725659 6 1 0 -0.293713 -2.955696 1.087231 7 1 0 -0.820026 -2.180025 -1.233375 8 1 0 0.847517 1.135793 1.891168 9 6 0 -1.375809 -0.188814 -0.409166 10 6 0 -0.851758 0.821966 0.543045 11 8 0 0.789356 -0.977063 -1.113720 12 16 0 1.629797 0.257677 -0.298207 13 6 0 -2.509111 -0.085824 -1.103939 14 1 0 -2.855451 -0.839177 -1.797564 15 1 0 -3.171459 0.767393 -1.039684 16 6 0 -1.441970 1.985301 0.828002 17 1 0 -1.035005 2.708611 1.518902 18 1 0 -2.369746 2.308078 0.377527 19 8 0 1.559499 1.516646 -1.026136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571783 1.1203471 0.9692549 ********************************************************************** 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 -- -1.17310 -1.11266 -1.03898 -1.01205 -0.98353 Alpha occ. eigenvalues -- -0.90313 -0.86574 -0.79893 -0.78177 -0.71128 Alpha occ. eigenvalues -- -0.64589 -0.63747 -0.61304 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51910 -0.50483 -0.49430 Alpha occ. eigenvalues -- -0.47265 -0.46704 -0.45292 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39728 -0.38787 -0.36010 -0.32184 Alpha virt. eigenvalues -- -0.00886 -0.00171 0.01789 0.03448 0.04167 Alpha virt. eigenvalues -- 0.06335 0.11375 0.11653 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13606 0.14836 0.18335 0.18884 0.20158 Alpha virt. eigenvalues -- 0.20267 0.20387 0.20431 0.20700 0.20986 Alpha virt. eigenvalues -- 0.21187 0.21349 0.22116 0.22385 0.22824 Alpha virt. eigenvalues -- 0.23230 0.23516 0.26769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095644 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843388 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250168 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835816 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 0.851088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821089 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047208 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912317 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572380 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822519 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311729 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843092 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839290 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.360085 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839176 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837242 19 O 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 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652802 Mulliken charges: 1 1 C -0.095644 2 C -0.414625 3 C 0.156612 4 C -0.250168 5 H 0.149659 6 H 0.164184 7 H 0.148912 8 H 0.178911 9 C -0.047208 10 C 0.087683 11 O -0.572380 12 S 1.177481 13 C -0.311729 14 H 0.156908 15 H 0.160710 16 C -0.360085 17 H 0.160824 18 H 0.162758 19 O -0.652802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054014 2 C -0.235714 3 C 0.305524 4 C -0.085984 9 C -0.047208 10 C 0.087683 11 O -0.572380 12 S 1.177481 13 C 0.005888 16 C -0.036503 19 O -0.652802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7586 Y= -1.5142 Z= 3.4984 Tot= 3.8868 N-N= 3.528355914973D+02 E-N=-6.337421074513D+02 KE=-3.453724618073D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|CJC415|07-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.5805495067,-0.2336883536,1.7378936661|C,0.36914 49795,0.9229658632,0.8182221307|C,-0.2801362039,-1.4393521509,-0.16434 5948|C,0.2312763574,-1.4392208697,1.2611476001|H,0.9896439064,-0.04625 64994,2.7230477886|H,0.3082822273,-2.377018406,1.790075674|H,-0.523967 0689,-2.4417671426,-0.5693843247|H,0.6509202636,1.8987453657,1.2520743 077|C,-1.4126057909,-0.4220351581,-0.2793102341|C,-1.0391158962,0.9037 459577,0.2737019201|O,0.813013358,-0.9998347213,-0.999337411|S,1.44075 1483,0.5492674764,-0.6796323346|C,-2.5887540169,-0.7311341021,-0.82595 61326|H,-2.8227864879,-1.7067630463,-1.2284275536|H,-3.4039680908,-0.0 262499181,-0.9227940139|C,-1.831296299,1.9784970405,0.2897968659|H,-1. 5321522213,2.9356110461,0.6905291779|H,-2.8341909866,1.9847508662,-0.1 127488287|O,1.0667535605,1.4975095221,-1.7192423901||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0323587|RMSD=4.219e-009|RMSF=3.780e-005|Dipole =-0.0753953,-0.1942526,1.5149199|PG=C01 [X(C8H8O2S1)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 18:30:50 2018. 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5805495067,-0.2336883536,1.7378936661 C,0,0.3691449795,0.9229658632,0.8182221307 C,0,-0.2801362039,-1.4393521509,-0.164345948 C,0,0.2312763574,-1.4392208697,1.2611476001 H,0,0.9896439064,-0.0462564994,2.7230477886 H,0,0.3082822273,-2.377018406,1.790075674 H,0,-0.5239670689,-2.4417671426,-0.5693843247 H,0,0.6509202636,1.8987453657,1.2520743077 C,0,-1.4126057909,-0.4220351581,-0.2793102341 C,0,-1.0391158962,0.9037459577,0.2737019201 O,0,0.813013358,-0.9998347213,-0.999337411 S,0,1.440751483,0.5492674764,-0.6796323346 C,0,-2.5887540169,-0.7311341021,-0.8259561326 H,0,-2.8227864879,-1.7067630463,-1.2284275536 H,0,-3.4039680908,-0.0262499181,-0.9227940139 C,0,-1.831296299,1.9784970405,0.2897968659 H,0,-1.5321522213,2.9356110461,0.6905291779 H,0,-2.8341909866,1.9847508662,-0.1127488287 O,0,1.0667535605,1.4975095221,-1.7192423901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1044 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.51 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.8792 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1083 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5266 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.4441 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0794 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4843 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.7018 calculate D2E/DX2 analytically ! ! R16 R(12,19) 1.456 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.081 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.082 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0799 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.112 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.672 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2148 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.981 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 110.1442 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 104.8456 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 113.0072 calculate D2E/DX2 analytically ! ! A8 A(8,2,12) 110.0788 calculate D2E/DX2 analytically ! ! A9 A(10,2,12) 103.9962 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7311 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 108.7429 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 106.7742 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 114.3297 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 103.3268 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 108.3715 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9709 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9825 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0282 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 112.365 calculate D2E/DX2 analytically ! ! A20 A(3,9,13) 122.0567 calculate D2E/DX2 analytically ! ! A21 A(10,9,13) 125.578 calculate D2E/DX2 analytically ! ! A22 A(2,10,9) 112.3591 calculate D2E/DX2 analytically ! ! A23 A(2,10,16) 122.5965 calculate D2E/DX2 analytically ! ! A24 A(9,10,16) 125.0413 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 116.5938 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 96.9159 calculate D2E/DX2 analytically ! ! A27 A(2,12,19) 107.0457 calculate D2E/DX2 analytically ! ! A28 A(11,12,19) 111.3436 calculate D2E/DX2 analytically ! ! A29 A(9,13,14) 123.5625 calculate D2E/DX2 analytically ! ! A30 A(9,13,15) 123.3857 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 113.048 calculate D2E/DX2 analytically ! ! A32 A(10,16,17) 123.6091 calculate D2E/DX2 analytically ! ! A33 A(10,16,18) 123.418 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 112.9654 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 178.954 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 50.724 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -60.6063 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6697 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -128.8997 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) 119.7699 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.0922 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.4925 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -178.3119 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.1034 calculate D2E/DX2 analytically ! ! D11 D(1,2,10,9) -50.0138 calculate D2E/DX2 analytically ! ! D12 D(1,2,10,16) 130.6012 calculate D2E/DX2 analytically ! ! D13 D(8,2,10,9) -178.776 calculate D2E/DX2 analytically ! ! D14 D(8,2,10,16) 1.8389 calculate D2E/DX2 analytically ! ! D15 D(12,2,10,9) 61.8681 calculate D2E/DX2 analytically ! ! D16 D(12,2,10,16) -117.517 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,11) 53.6915 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,19) 168.5679 calculate D2E/DX2 analytically ! ! D19 D(8,2,12,11) 176.6865 calculate D2E/DX2 analytically ! ! D20 D(8,2,12,19) -68.437 calculate D2E/DX2 analytically ! ! D21 D(10,2,12,11) -61.9824 calculate D2E/DX2 analytically ! ! D22 D(10,2,12,19) 52.8941 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.3626 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -1.1709 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) -53.1965 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 128.27 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,1) 63.5405 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,6) -114.993 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,10) 50.4171 calculate D2E/DX2 analytically ! ! D30 D(4,3,9,13) -129.7567 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,10) -179.9203 calculate D2E/DX2 analytically ! ! D32 D(7,3,9,13) -0.094 calculate D2E/DX2 analytically ! ! D33 D(11,3,9,10) -65.293 calculate D2E/DX2 analytically ! ! D34 D(11,3,9,13) 114.5333 calculate D2E/DX2 analytically ! ! D35 D(4,3,11,12) -59.7993 calculate D2E/DX2 analytically ! ! D36 D(7,3,11,12) 178.8384 calculate D2E/DX2 analytically ! ! D37 D(9,3,11,12) 57.1839 calculate D2E/DX2 analytically ! ! D38 D(3,9,10,2) -0.1236 calculate D2E/DX2 analytically ! ! D39 D(3,9,10,16) 179.2436 calculate D2E/DX2 analytically ! ! D40 D(13,9,10,2) -179.9426 calculate D2E/DX2 analytically ! ! D41 D(13,9,10,16) -0.5754 calculate D2E/DX2 analytically ! ! D42 D(3,9,13,14) -0.4398 calculate D2E/DX2 analytically ! ! D43 D(3,9,13,15) -179.6875 calculate D2E/DX2 analytically ! ! D44 D(10,9,13,14) 179.3626 calculate D2E/DX2 analytically ! ! D45 D(10,9,13,15) 0.115 calculate D2E/DX2 analytically ! ! D46 D(2,10,16,17) -0.1161 calculate D2E/DX2 analytically ! ! D47 D(2,10,16,18) 178.8173 calculate D2E/DX2 analytically ! ! D48 D(9,10,16,17) -179.4215 calculate D2E/DX2 analytically ! ! D49 D(9,10,16,18) -0.4881 calculate D2E/DX2 analytically ! ! D50 D(3,11,12,2) 3.6368 calculate D2E/DX2 analytically ! ! D51 D(3,11,12,19) -107.7353 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 0.580550 -0.233688 1.737894 2 6 0 0.369145 0.922966 0.818222 3 6 0 -0.280136 -1.439352 -0.164346 4 6 0 0.231276 -1.439221 1.261148 5 1 0 0.989644 -0.046256 2.723048 6 1 0 0.308282 -2.377018 1.790076 7 1 0 -0.523967 -2.441767 -0.569384 8 1 0 0.650920 1.898745 1.252074 9 6 0 -1.412606 -0.422035 -0.279310 10 6 0 -1.039116 0.903746 0.273702 11 8 0 0.813013 -0.999835 -0.999337 12 16 0 1.440751 0.549267 -0.679632 13 6 0 -2.588754 -0.731134 -0.825956 14 1 0 -2.822786 -1.706763 -1.228428 15 1 0 -3.403968 -0.026250 -0.922794 16 6 0 -1.831296 1.978497 0.289797 17 1 0 -1.532152 2.935611 0.690529 18 1 0 -2.834191 1.984751 -0.112749 19 8 0 1.066754 1.497510 -1.719242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492761 0.000000 3 C 2.411000 2.639612 0.000000 4 C 1.342605 2.407305 1.514455 0.000000 5 H 1.083059 2.225482 3.448202 2.156994 0.000000 6 H 2.161184 3.440654 2.246156 1.079425 2.601373 7 H 3.379216 3.747603 1.108307 2.219536 4.343915 8 H 2.188206 1.104432 3.743796 3.364254 2.462017 9 C 2.842051 2.487618 1.526643 2.471847 3.863440 10 C 2.461896 1.509990 2.501608 2.842259 3.319287 11 O 2.851921 2.682854 1.444078 2.375136 3.846643 12 S 2.682797 1.879244 2.679847 3.030436 3.483731 13 C 4.106734 3.766767 2.503801 3.579100 5.086199 14 H 4.748864 4.614399 2.769269 3.949286 5.736381 15 H 4.795693 4.262456 3.511471 4.470021 5.709325 16 C 3.578792 2.497063 3.780745 4.108348 4.240052 17 H 3.950309 2.771638 4.630190 4.751257 4.402513 18 H 4.472896 3.500779 4.272042 4.796693 5.175756 19 O 3.896823 2.693601 3.585662 4.266747 4.703520 6 7 8 9 10 6 H 0.000000 7 H 2.502775 0.000000 8 H 4.323078 4.851610 0.000000 9 C 3.326526 2.225565 3.462557 0.000000 10 C 3.857238 3.488356 2.191679 1.484255 0.000000 11 O 3.151541 2.012845 3.673812 2.409496 2.945273 12 S 3.993131 3.580302 2.485239 3.040614 2.680344 13 C 4.236198 2.693592 4.661541 1.333300 2.506683 14 H 4.400477 2.501827 5.587416 2.130718 3.500376 15 H 5.163969 3.775451 4.987763 2.129845 2.808740 16 C 5.079286 4.688927 2.663407 2.502347 1.335252 17 H 5.728895 5.614269 2.481175 3.496951 2.131972 18 H 5.702711 5.013952 3.743814 2.800226 2.130777 19 O 5.282287 4.401189 3.026984 3.450403 2.959572 11 12 13 14 15 11 O 0.000000 12 S 1.701759 0.000000 13 C 3.416765 4.230574 0.000000 14 H 3.710966 4.854751 1.081021 0.000000 15 H 4.328586 4.884839 1.082041 1.804247 0.000000 16 C 4.186251 3.699836 3.026673 4.107213 2.821823 17 H 4.882948 4.050942 4.106234 5.186499 3.857347 18 H 4.795403 4.545009 2.818676 3.856442 2.241639 19 O 2.611393 1.455962 4.373505 5.063278 4.789940 16 17 18 19 16 C 0.000000 17 H 1.079880 0.000000 18 H 1.080685 1.801304 0.000000 19 O 3.558972 3.824846 4.246833 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 0.349083 -0.986653 1.703996 2 6 0 0.458475 0.400845 1.164348 3 6 0 -0.459811 -1.404271 -0.528538 4 6 0 -0.140168 -1.911192 0.862301 5 1 0 0.656720 -1.172616 2.725659 6 1 0 -0.293713 -2.955696 1.087231 7 1 0 -0.820026 -2.180025 -1.233375 8 1 0 0.847517 1.135793 1.891168 9 6 0 -1.375809 -0.188814 -0.409166 10 6 0 -0.851758 0.821966 0.543045 11 8 0 0.789356 -0.977063 -1.113720 12 16 0 1.629797 0.257677 -0.298207 13 6 0 -2.509111 -0.085824 -1.103939 14 1 0 -2.855451 -0.839177 -1.797564 15 1 0 -3.171459 0.767393 -1.039684 16 6 0 -1.441970 1.985301 0.828002 17 1 0 -1.035005 2.708611 1.518902 18 1 0 -2.369746 2.308078 0.377527 19 8 0 1.559499 1.516646 -1.026136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3571783 1.1203471 0.9692549 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8355914973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\extension\exo product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587004132E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.50D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.53D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17310 -1.11266 -1.03898 -1.01205 -0.98353 Alpha occ. eigenvalues -- -0.90313 -0.86574 -0.79893 -0.78177 -0.71128 Alpha occ. eigenvalues -- -0.64589 -0.63747 -0.61304 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51910 -0.50483 -0.49430 Alpha occ. eigenvalues -- -0.47265 -0.46704 -0.45292 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39728 -0.38787 -0.36010 -0.32184 Alpha virt. eigenvalues -- -0.00886 -0.00171 0.01789 0.03448 0.04167 Alpha virt. eigenvalues -- 0.06335 0.11375 0.11653 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13606 0.14836 0.18335 0.18884 0.20158 Alpha virt. eigenvalues -- 0.20267 0.20387 0.20431 0.20700 0.20986 Alpha virt. eigenvalues -- 0.21187 0.21349 0.22116 0.22385 0.22824 Alpha virt. eigenvalues -- 0.23230 0.23516 0.26769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095644 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843388 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250168 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850341 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835816 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 0.851088 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821089 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047208 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912317 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572380 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.822519 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311729 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843092 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839290 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.360085 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839176 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837242 19 O 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 C 0.000000 10 C 0.000000 11 O 0.000000 12 S 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652802 Mulliken charges: 1 1 C -0.095644 2 C -0.414625 3 C 0.156612 4 C -0.250168 5 H 0.149659 6 H 0.164184 7 H 0.148912 8 H 0.178911 9 C -0.047208 10 C 0.087683 11 O -0.572380 12 S 1.177481 13 C -0.311729 14 H 0.156908 15 H 0.160710 16 C -0.360085 17 H 0.160824 18 H 0.162758 19 O -0.652802 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054014 2 C -0.235714 3 C 0.305524 4 C -0.085984 9 C -0.047208 10 C 0.087683 11 O -0.572380 12 S 1.177481 13 C 0.005888 16 C -0.036502 19 O -0.652802 APT charges: 1 1 C -0.051565 2 C -0.547130 3 C 0.368507 4 C -0.365535 5 H 0.173193 6 H 0.202667 7 H 0.104655 8 H 0.170801 9 C -0.046867 10 C 0.177659 11 O -0.772885 12 S 1.409676 13 C -0.393272 14 H 0.202101 15 H 0.170096 16 C -0.468730 17 H 0.205950 18 H 0.175440 19 O -0.714753 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121628 2 C -0.376330 3 C 0.473162 4 C -0.162868 9 C -0.046867 10 C 0.177659 11 O -0.772885 12 S 1.409676 13 C -0.021075 16 C -0.087340 19 O -0.714753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7586 Y= -1.5142 Z= 3.4984 Tot= 3.8868 N-N= 3.528355914973D+02 E-N=-6.337421074431D+02 KE=-3.453724618093D+01 Exact polarizability: 89.157 7.483 110.069 9.825 12.788 79.823 Approx polarizability: 63.256 7.820 92.959 9.999 9.842 63.874 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 --- -4.8454 -4.1904 -2.8906 0.0107 0.0378 0.1132 Low frequencies --- 55.4228 111.1664 177.4371 Diagonal vibrational polarizability: 31.2174391 11.5900021 24.4270174 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 55.4227 111.1663 177.4371 Red. masses -- 4.0829 6.3271 5.3444 Frc consts -- 0.0074 0.0461 0.0991 IR Inten -- 0.3148 4.3203 4.9730 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.02 -0.13 0.02 -0.16 0.00 -0.04 2 6 0.04 0.02 0.00 0.02 -0.11 0.09 0.01 0.01 -0.02 3 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 0.08 0.08 -0.13 4 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 -0.16 0.04 -0.08 5 1 0.06 0.06 0.03 -0.04 -0.17 0.02 -0.30 -0.02 0.00 6 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 -0.31 0.06 -0.10 7 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 0.11 0.14 -0.21 8 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 -0.04 0.04 9 6 0.06 0.04 -0.03 0.07 0.00 0.00 0.06 0.07 -0.08 10 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 0.03 0.05 -0.03 11 8 0.02 -0.09 0.05 0.08 -0.07 0.09 0.22 -0.07 0.09 12 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 0.09 0.04 0.06 13 6 0.19 0.16 -0.23 0.09 0.06 -0.02 -0.11 -0.06 0.18 14 1 0.24 0.21 -0.30 0.07 0.08 -0.04 -0.16 -0.08 0.23 15 1 0.26 0.23 -0.33 0.12 0.09 -0.02 -0.21 -0.15 0.36 16 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 -0.05 -0.03 0.13 17 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 -0.11 -0.10 0.24 18 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 -0.07 -0.03 0.17 19 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 -0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 226.3802 293.3274 302.6984 Red. masses -- 7.0836 6.4247 3.2776 Frc consts -- 0.2139 0.3257 0.1769 IR Inten -- 14.6127 5.3122 5.5049 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 3 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 4 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 5 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.14 6 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 7 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 8 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 9 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.02 -0.03 -0.01 10 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 11 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 12 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 13 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 14 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 15 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 16 6 -0.01 0.09 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 17 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 18 1 0.05 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 19 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 7 8 9 A A A Frequencies -- 345.4077 363.6713 392.3861 Red. masses -- 3.5133 6.8587 2.6571 Frc consts -- 0.2470 0.5345 0.2410 IR Inten -- 0.9013 34.9806 2.5033 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.05 0.06 -0.02 0.06 3 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 5 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 6 1 0.13 0.01 -0.07 -0.51 0.18 0.22 -0.30 0.02 -0.03 7 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 8 1 -0.11 0.07 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 9 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 10 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 11 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 12 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 13 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 14 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 15 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 16 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 17 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 18 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 19 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.3801 470.6237 512.2249 Red. masses -- 3.3242 2.9838 3.6151 Frc consts -- 0.3885 0.3894 0.5588 IR Inten -- 12.2197 7.9663 10.0389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 4 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.08 0.08 0.03 5 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 6 1 0.10 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 7 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 8 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 9 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 10 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 11 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 12 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 13 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 14 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 15 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 16 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 17 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 18 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.27 0.13 -0.45 19 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 561.9714 614.5499 618.2214 Red. masses -- 2.7396 1.8421 1.2967 Frc consts -- 0.5098 0.4099 0.2920 IR Inten -- 9.0250 6.3175 5.1163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 3 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 4 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 5 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 6 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 7 1 -0.13 0.06 -0.07 0.00 -0.02 -0.12 0.05 0.04 -0.05 8 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 9 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 10 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 11 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 12 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 13 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 14 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 15 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 16 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 17 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 18 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 19 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.5197 698.0078 751.2412 Red. masses -- 6.4151 3.5352 4.7989 Frc consts -- 1.5026 1.0148 1.5957 IR Inten -- 59.6345 47.4055 3.1238 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 0.01 -0.04 0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 3 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 4 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 5 1 0.25 -0.07 -0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 6 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 7 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 8 1 -0.04 0.06 0.00 -0.30 0.07 0.34 -0.16 -0.04 0.23 9 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 -0.21 -0.17 0.27 10 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 0.18 0.17 -0.28 11 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 12 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 0.00 -0.02 13 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 14 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 15 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 16 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 17 1 0.24 0.05 -0.17 0.28 0.06 -0.20 -0.21 -0.19 0.34 18 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 -0.03 0.02 0.07 19 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3401 837.5615 864.4792 Red. masses -- 2.3148 3.9221 1.8672 Frc consts -- 0.9200 1.6211 0.8221 IR Inten -- 14.1018 3.1079 15.0572 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.02 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 6 1 -0.51 0.06 0.33 -0.35 0.25 -0.13 0.51 -0.08 -0.08 7 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 8 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 9 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 10 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 11 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 12 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 13 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 14 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 15 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 16 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 17 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 18 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0699 948.7908 966.8232 Red. masses -- 1.7886 1.5846 1.5875 Frc consts -- 0.9155 0.8405 0.8743 IR Inten -- 7.2873 9.8380 3.1929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 -0.03 0.03 -0.01 -0.14 0.02 0.05 2 6 -0.08 -0.05 -0.03 -0.12 -0.02 -0.05 0.06 0.02 0.01 3 6 -0.02 -0.15 -0.09 0.00 0.05 0.01 0.02 0.02 0.00 4 6 0.05 0.02 0.00 0.06 0.01 -0.03 0.12 -0.04 -0.05 5 1 0.18 0.05 -0.01 0.12 0.10 -0.05 0.63 -0.19 -0.23 6 1 -0.13 0.10 0.26 -0.30 0.08 0.03 -0.53 0.09 0.12 7 1 0.11 -0.15 -0.11 -0.09 0.07 0.03 -0.05 0.03 0.01 8 1 -0.12 0.01 -0.05 -0.26 0.02 0.01 0.26 0.00 -0.09 9 6 -0.01 0.05 0.02 0.01 -0.01 0.00 0.00 0.01 -0.01 10 6 0.02 0.00 0.00 0.03 -0.01 0.01 -0.01 0.00 0.01 11 8 0.02 0.03 0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 12 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 13 6 -0.03 0.12 0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 14 1 0.47 -0.26 0.15 -0.21 0.13 -0.07 -0.06 0.02 -0.01 15 1 -0.41 -0.20 -0.38 0.21 0.09 0.19 0.02 0.01 0.03 16 6 0.04 0.00 0.02 0.11 0.00 0.08 -0.04 -0.01 -0.03 17 1 -0.11 0.10 -0.02 -0.37 0.33 -0.06 0.14 -0.13 0.02 18 1 0.01 -0.18 -0.08 0.05 -0.52 -0.26 -0.01 0.19 0.09 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.5915 1035.8431 1041.9664 Red. masses -- 1.3842 3.1513 1.4144 Frc consts -- 0.8645 1.9922 0.9047 IR Inten -- 14.9912 67.1202 132.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 4 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 5 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 6 1 0.01 -0.01 -0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.12 7 1 0.03 -0.01 0.00 0.45 -0.13 0.00 0.10 -0.11 0.11 8 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 6 0.01 0.01 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 10 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 11 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 12 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 13 6 -0.03 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 14 1 0.10 0.07 -0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 15 1 0.08 0.08 -0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 16 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 17 1 -0.34 -0.28 0.50 -0.08 0.10 -0.02 0.08 0.11 -0.15 18 1 -0.34 -0.30 0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 19 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8027 1073.8956 1091.8159 Red. masses -- 2.0669 2.3553 1.9537 Frc consts -- 1.3704 1.6004 1.3721 IR Inten -- 9.5350 139.4718 118.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 4 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 5 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 6 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 7 1 0.02 -0.44 0.61 -0.10 0.27 -0.33 -0.11 0.02 0.03 8 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.43 -0.64 9 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 10 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 11 8 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 12 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 13 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 14 1 0.01 -0.08 0.10 -0.10 0.09 -0.08 0.05 -0.01 -0.01 15 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 16 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 17 1 -0.02 -0.03 0.04 0.10 -0.08 0.00 0.01 0.08 -0.08 18 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 19 8 0.00 -0.10 0.05 0.01 -0.18 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4489 1145.8921 1195.4315 Red. masses -- 1.7408 1.1687 1.4550 Frc consts -- 1.2830 0.9042 1.2251 IR Inten -- 52.3041 3.5711 5.9202 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 6 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 7 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.71 -0.30 -0.06 8 1 0.73 -0.30 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 9 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.04 10 6 0.05 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 11 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.03 -0.01 12 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 14 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.14 0.08 -0.05 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.11 0.06 0.12 16 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 17 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.5292 1225.2962 1258.0668 Red. masses -- 1.5047 2.2730 1.8265 Frc consts -- 1.2735 2.0106 1.7033 IR Inten -- 20.5807 14.0329 41.9229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 6 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.03 -0.02 7 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 8 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 9 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 10 6 -0.05 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 11 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 12 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 14 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 15 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 16 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 17 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.4481 1312.7651 1330.4627 Red. masses -- 2.2538 2.4264 1.1564 Frc consts -- 2.2838 2.4637 1.2061 IR Inten -- 16.4352 0.2740 18.1976 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 3 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 4 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 5 1 -0.18 -0.60 -0.12 0.04 0.10 0.00 0.01 0.03 0.00 6 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 -0.01 0.00 0.00 7 1 -0.04 -0.01 -0.03 0.13 -0.15 0.02 0.06 -0.04 0.02 8 1 -0.09 0.03 -0.07 0.16 -0.07 0.04 -0.05 0.07 -0.04 9 6 0.00 -0.01 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 10 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 16 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 0.01 -0.03 -0.02 0.04 0.00 0.03 14 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 15 1 -0.02 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 16 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.04 0.01 17 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 18 1 0.00 0.16 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8720 1737.1628 1791.0955 Red. masses -- 1.4518 8.5763 9.7406 Frc consts -- 1.5610 15.2486 18.4108 IR Inten -- 40.1441 6.4453 6.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 7 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 8 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 9 6 -0.01 -0.10 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.13 10 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 11 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 14 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 15 1 0.21 0.20 0.26 0.00 0.00 0.00 -0.08 0.11 0.01 16 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 17 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 18 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.6420 2705.7844 2720.4072 Red. masses -- 9.9233 1.0676 1.0706 Frc consts -- 19.0198 4.6051 4.6679 IR Inten -- 0.5034 55.4629 39.0634 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 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 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 6 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 8 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 9 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.09 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.03 0.00 16 6 -0.09 0.20 0.05 0.00 0.00 0.00 0.02 0.01 0.02 17 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.07 -0.07 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7636 2729.4242 2757.9096 Red. masses -- 1.0943 1.0933 1.0723 Frc consts -- 4.7834 4.7988 4.8052 IR Inten -- 79.3147 76.2834 100.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 5 1 0.00 0.00 -0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.07 0.44 -0.09 7 1 0.03 0.07 0.06 0.01 0.02 0.01 0.00 0.01 0.01 8 1 0.03 0.06 0.06 -0.10 -0.18 -0.18 0.03 0.06 0.06 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.25 0.43 0.43 0.05 0.08 0.08 0.00 0.00 0.00 15 1 -0.47 0.54 0.01 -0.08 0.09 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.01 0.06 0.02 0.05 0.00 0.00 0.00 17 1 0.03 0.07 0.06 -0.20 -0.45 -0.40 0.00 0.00 0.00 18 1 0.11 -0.04 0.05 -0.60 0.25 -0.27 0.02 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0979 2781.0960 2789.7616 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9020 4.8097 4.8371 IR Inten -- 157.4966 169.7392 124.0140 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 0.02 -0.01 0.05 6 1 0.13 0.85 -0.17 0.01 0.06 -0.01 -0.01 -0.07 0.01 7 1 0.02 0.04 0.04 0.01 0.02 0.02 -0.01 -0.01 -0.01 8 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.05 0.00 -0.03 0.02 0.00 0.02 14 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 -0.10 -0.22 -0.20 15 1 -0.05 0.06 0.00 0.37 -0.47 -0.04 -0.19 0.24 0.02 16 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.05 -0.01 17 1 0.01 0.02 0.02 0.12 0.22 0.21 0.24 0.44 0.42 18 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 -0.52 0.18 -0.25 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.774571610.876781861.98822 X 0.99513 -0.07513 0.06380 Y 0.07181 0.99602 0.05280 Z -0.06751 -0.04797 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06513 0.05377 0.04652 Rotational constants (GHZ): 1.35718 1.12035 0.96925 Zero-point vibrational energy 353113.5 (Joules/Mol) 84.39616 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.74 159.94 255.29 325.71 422.03 (Kelvin) 435.51 496.96 523.24 564.56 640.80 677.12 736.98 808.55 884.20 889.48 907.18 1004.28 1080.87 1181.72 1205.06 1243.79 1341.04 1365.10 1391.04 1481.35 1490.35 1499.16 1526.26 1545.09 1570.88 1609.20 1648.68 1719.96 1724.41 1762.93 1810.08 1886.88 1888.77 1914.24 1943.60 2499.39 2576.98 2595.04 3893.02 3914.05 3918.88 3927.03 3968.01 3989.86 4001.37 4013.84 Zero-point correction= 0.134494 (Hartree/Particle) Thermal correction to Energy= 0.144088 Thermal correction to Enthalpy= 0.145032 Thermal correction to Gibbs Free Energy= 0.099660 Sum of electronic and zero-point Energies= 0.102135 Sum of electronic and thermal Energies= 0.111730 Sum of electronic and thermal Enthalpies= 0.112674 Sum of electronic and thermal Free Energies= 0.067301 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.417 37.976 95.494 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.639 32.014 24.461 Vibration 1 0.596 1.975 4.614 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.355 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.669 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.114 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.144430D-45 -45.840344 -105.551293 Total V=0 0.105293D+17 16.022399 36.892937 Vib (Bot) 0.235986D-59 -59.627113 -137.296502 Vib (Bot) 1 0.372787D+01 0.571461 1.315836 Vib (Bot) 2 0.184193D+01 0.265274 0.610815 Vib (Bot) 3 0.113295D+01 0.054210 0.124824 Vib (Bot) 4 0.871402D+00 -0.059781 -0.137652 Vib (Bot) 5 0.650757D+00 -0.186581 -0.429619 Vib (Bot) 6 0.627314D+00 -0.202515 -0.466308 Vib (Bot) 7 0.535735D+00 -0.271050 -0.624116 Vib (Bot) 8 0.502765D+00 -0.298635 -0.687633 Vib (Bot) 9 0.456754D+00 -0.340317 -0.783610 Vib (Bot) 10 0.386476D+00 -0.412878 -0.950686 Vib (Bot) 11 0.358217D+00 -0.445853 -1.026615 Vib (Bot) 12 0.317364D+00 -0.498443 -1.147707 Vib (Bot) 13 0.276035D+00 -0.559036 -1.287227 Vib (Bot) 14 0.239332D+00 -0.621000 -1.429906 Vib (Bot) 15 0.236995D+00 -0.625262 -1.439718 Vib (V=0) 0.172040D+03 2.235630 5.147728 Vib (V=0) 1 0.426125D+01 0.629537 1.449562 Vib (V=0) 2 0.240859D+01 0.381763 0.879041 Vib (V=0) 3 0.173838D+01 0.240144 0.552951 Vib (V=0) 4 0.150466D+01 0.177438 0.408567 Vib (V=0) 5 0.132066D+01 0.120791 0.278132 Vib (V=0) 6 0.130220D+01 0.114677 0.264054 Vib (V=0) 7 0.123281D+01 0.090896 0.209297 Vib (V=0) 8 0.120906D+01 0.082449 0.189847 Vib (V=0) 9 0.117722D+01 0.070857 0.163154 Vib (V=0) 10 0.113195D+01 0.053828 0.123944 Vib (V=0) 11 0.111508D+01 0.047305 0.108923 Vib (V=0) 12 0.109222D+01 0.038309 0.088209 Vib (V=0) 13 0.107114D+01 0.029844 0.068719 Vib (V=0) 14 0.105433D+01 0.022976 0.052904 Vib (V=0) 15 0.105332D+01 0.022562 0.051950 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714916D+06 5.854255 13.479920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031090 0.000029847 0.000072309 2 6 -0.000058466 0.000020485 -0.000054843 3 6 0.000011203 0.000032780 0.000067427 4 6 -0.000014539 -0.000070035 -0.000037263 5 1 0.000009487 0.000002783 0.000001145 6 1 -0.000000996 -0.000016916 0.000005663 7 1 0.000000068 -0.000041914 -0.000004575 8 1 0.000024166 0.000023003 -0.000001792 9 6 -0.000015116 -0.000014945 -0.000027119 10 6 0.000081573 0.000012768 0.000048533 11 8 -0.000007753 -0.000062073 -0.000105949 12 16 0.000034184 0.000109007 0.000029973 13 6 -0.000042115 -0.000009837 -0.000005487 14 1 0.000000376 -0.000009677 -0.000016716 15 1 -0.000006213 -0.000002055 0.000000321 16 6 -0.000057955 0.000036871 0.000014157 17 1 -0.000001457 0.000007666 0.000005113 18 1 0.000006976 0.000011969 -0.000021502 19 8 0.000005489 -0.000059728 0.000030606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109007 RMS 0.000037802 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085873 RMS 0.000021926 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01127 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02892 Eigenvalues --- 0.03559 0.03867 0.04373 0.04506 0.04938 Eigenvalues --- 0.05621 0.05753 0.08012 0.08482 0.08548 Eigenvalues --- 0.08720 0.09499 0.09669 0.09933 0.10451 Eigenvalues --- 0.10644 0.10690 0.13704 0.14382 0.15115 Eigenvalues --- 0.15568 0.16567 0.20022 0.25081 0.25913 Eigenvalues --- 0.26108 0.26828 0.26916 0.27072 0.27926 Eigenvalues --- 0.28086 0.28594 0.30254 0.32570 0.34552 Eigenvalues --- 0.36389 0.43394 0.48679 0.64564 0.77316 Eigenvalues --- 0.78160 Angle between quadratic step and forces= 65.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039428 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82091 0.00006 0.00000 0.00018 0.00018 2.82109 R2 2.53716 0.00009 0.00000 0.00009 0.00009 2.53725 R3 2.04669 0.00001 0.00000 -0.00002 -0.00002 2.04666 R4 2.08707 0.00003 0.00000 0.00011 0.00011 2.08719 R5 2.85347 0.00000 0.00000 -0.00017 -0.00017 2.85330 R6 3.55126 0.00000 0.00000 -0.00010 -0.00010 3.55116 R7 2.86191 0.00001 0.00000 -0.00002 -0.00002 2.86189 R8 2.09440 0.00004 0.00000 0.00019 0.00019 2.09459 R9 2.88494 0.00004 0.00000 0.00010 0.00010 2.88504 R10 2.72891 0.00005 0.00000 0.00000 0.00000 2.72892 R11 2.03982 0.00002 0.00000 0.00007 0.00007 2.03988 R12 2.80484 0.00008 0.00000 0.00018 0.00018 2.80502 R13 2.51957 0.00006 0.00000 0.00005 0.00005 2.51962 R14 2.52326 0.00008 0.00000 0.00010 0.00010 2.52336 R15 3.21586 0.00007 0.00000 0.00070 0.00070 3.21656 R16 2.75137 -0.00006 0.00000 -0.00012 -0.00012 2.75125 R17 2.04283 0.00001 0.00000 0.00005 0.00005 2.04289 R18 2.04476 0.00000 0.00000 -0.00001 -0.00001 2.04475 R19 2.04068 0.00001 0.00000 0.00002 0.00002 2.04070 R20 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 A1 2.02654 -0.00001 0.00000 -0.00015 -0.00015 2.02638 A2 2.07122 0.00000 0.00000 0.00003 0.00003 2.07125 A3 2.18541 0.00001 0.00000 0.00012 0.00012 2.18553 A4 1.98934 0.00000 0.00000 0.00000 0.00000 1.98935 A5 1.92238 0.00001 0.00000 0.00020 0.00020 1.92258 A6 1.82990 -0.00001 0.00000 -0.00040 -0.00040 1.82951 A7 1.97235 0.00000 0.00000 0.00011 0.00011 1.97246 A8 1.92124 -0.00001 0.00000 -0.00026 -0.00026 1.92098 A9 1.81508 0.00001 0.00000 0.00033 0.00033 1.81540 A10 2.00244 -0.00001 0.00000 -0.00028 -0.00028 2.00216 A11 1.89792 0.00001 0.00000 0.00017 0.00017 1.89809 A12 1.86356 0.00001 0.00000 0.00033 0.00033 1.86389 A13 1.99543 0.00000 0.00000 -0.00002 -0.00002 1.99541 A14 1.80339 -0.00001 0.00000 -0.00007 -0.00007 1.80332 A15 1.89144 0.00000 0.00000 -0.00011 -0.00012 1.89132 A16 2.00662 0.00000 0.00000 0.00008 0.00008 2.00670 A17 2.19881 0.00000 0.00000 -0.00001 -0.00001 2.19880 A18 2.07743 0.00000 0.00000 -0.00006 -0.00006 2.07737 A19 1.96114 -0.00001 0.00000 -0.00008 -0.00008 1.96106 A20 2.13029 -0.00001 0.00000 -0.00004 -0.00004 2.13025 A21 2.19175 0.00002 0.00000 0.00012 0.00012 2.19187 A22 1.96104 0.00000 0.00000 0.00000 0.00000 1.96104 A23 2.13971 0.00001 0.00000 0.00011 0.00011 2.13983 A24 2.18238 -0.00001 0.00000 -0.00012 -0.00012 2.18226 A25 2.03495 -0.00003 0.00000 -0.00049 -0.00049 2.03446 A26 1.69150 0.00003 0.00000 0.00022 0.00022 1.69172 A27 1.86830 0.00000 0.00000 0.00031 0.00031 1.86861 A28 1.94331 -0.00003 0.00000 -0.00089 -0.00089 1.94242 A29 2.15657 0.00000 0.00000 -0.00005 -0.00005 2.15653 A30 2.15349 0.00001 0.00000 0.00006 0.00006 2.15355 A31 1.97306 0.00000 0.00000 -0.00002 -0.00002 1.97305 A32 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A33 2.15405 0.00000 0.00000 0.00003 0.00003 2.15408 A34 1.97162 -0.00001 0.00000 -0.00003 -0.00003 1.97159 D1 3.12334 0.00001 0.00000 0.00041 0.00041 3.12375 D2 0.88530 0.00000 0.00000 0.00009 0.00009 0.88539 D3 -1.05778 -0.00001 0.00000 -0.00017 -0.00017 -1.05795 D4 -0.01169 0.00001 0.00000 0.00017 0.00017 -0.01152 D5 -2.24972 0.00000 0.00000 -0.00015 -0.00015 -2.24987 D6 2.09038 -0.00001 0.00000 -0.00041 -0.00041 2.08997 D7 0.03652 0.00000 0.00000 -0.00021 -0.00021 0.03630 D8 -3.13274 0.00001 0.00000 -0.00005 -0.00005 -3.13278 D9 -3.11213 0.00001 0.00000 0.00004 0.00004 -3.11209 D10 0.00180 0.00001 0.00000 0.00021 0.00021 0.00201 D11 -0.87290 0.00000 0.00000 0.00009 0.00009 -0.87282 D12 2.27942 0.00001 0.00000 0.00039 0.00039 2.27981 D13 -3.12023 -0.00001 0.00000 -0.00017 -0.00017 -3.12040 D14 0.03209 -0.00001 0.00000 0.00013 0.00013 0.03223 D15 1.07980 -0.00001 0.00000 -0.00012 -0.00012 1.07968 D16 -2.05106 0.00000 0.00000 0.00018 0.00018 -2.05088 D17 0.93709 0.00001 0.00000 0.00097 0.00097 0.93807 D18 2.94206 -0.00001 0.00000 0.00018 0.00018 2.94225 D19 3.08376 0.00001 0.00000 0.00059 0.00059 3.08435 D20 -1.19445 -0.00002 0.00000 -0.00020 -0.00020 -1.19465 D21 -1.08180 0.00000 0.00000 0.00078 0.00078 -1.08102 D22 0.92318 -0.00002 0.00000 -0.00001 -0.00001 0.92316 D23 3.09556 0.00000 0.00000 0.00033 0.00033 3.09590 D24 -0.02044 0.00000 0.00000 0.00018 0.00018 -0.02025 D25 -0.92845 0.00000 0.00000 0.00023 0.00023 -0.92822 D26 2.23873 0.00000 0.00000 0.00008 0.00008 2.23882 D27 1.10899 0.00001 0.00000 0.00036 0.00036 1.10935 D28 -2.00701 0.00001 0.00000 0.00021 0.00021 -2.00680 D29 0.87994 0.00000 0.00000 -0.00004 -0.00004 0.87990 D30 -2.26468 0.00000 0.00000 -0.00004 -0.00004 -2.26472 D31 -3.14020 0.00000 0.00000 -0.00029 -0.00029 -3.14049 D32 -0.00164 0.00000 0.00000 -0.00029 -0.00029 -0.00193 D33 -1.13958 -0.00001 0.00000 -0.00046 -0.00046 -1.14004 D34 1.99898 -0.00001 0.00000 -0.00046 -0.00046 1.99852 D35 -1.04370 0.00000 0.00000 0.00090 0.00090 -1.04280 D36 3.12132 0.00001 0.00000 0.00110 0.00110 3.12242 D37 0.99805 0.00001 0.00000 0.00121 0.00121 0.99926 D38 -0.00216 0.00000 0.00000 -0.00011 -0.00011 -0.00226 D39 3.12839 0.00000 0.00000 -0.00042 -0.00042 3.12798 D40 -3.14059 0.00000 0.00000 -0.00011 -0.00011 -3.14070 D41 -0.01004 -0.00001 0.00000 -0.00042 -0.00042 -0.01046 D42 -0.00768 -0.00001 0.00000 -0.00040 -0.00040 -0.00808 D43 -3.13614 0.00000 0.00000 -0.00021 -0.00021 -3.13635 D44 3.13047 -0.00001 0.00000 -0.00040 -0.00040 3.13007 D45 0.00201 0.00000 0.00000 -0.00021 -0.00021 0.00180 D46 -0.00203 -0.00001 0.00000 -0.00062 -0.00062 -0.00265 D47 3.12095 -0.00002 0.00000 -0.00099 -0.00099 3.11996 D48 -3.13150 0.00000 0.00000 -0.00028 -0.00028 -3.13177 D49 -0.00852 -0.00002 0.00000 -0.00065 -0.00065 -0.00917 D50 0.06347 -0.00002 0.00000 -0.00130 -0.00130 0.06218 D51 -1.88034 -0.00002 0.00000 -0.00149 -0.00149 -1.88183 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001735 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.883415D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3426 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,10) 1.51 -DE/DX = 0.0 ! ! R6 R(2,12) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5145 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1083 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5266 -DE/DX = 0.0 ! ! R10 R(3,11) 1.4441 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0794 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0001 ! ! R13 R(9,13) 1.3333 -DE/DX = 0.0001 ! ! R14 R(10,16) 1.3353 -DE/DX = 0.0001 ! ! R15 R(11,12) 1.7018 -DE/DX = 0.0001 ! ! R16 R(12,19) 1.456 -DE/DX = -0.0001 ! ! R17 R(13,14) 1.081 -DE/DX = 0.0 ! ! R18 R(13,15) 1.082 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0799 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.112 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.672 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2148 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.981 -DE/DX = 0.0 ! ! A5 A(1,2,10) 110.1442 -DE/DX = 0.0 ! ! A6 A(1,2,12) 104.8456 -DE/DX = 0.0 ! ! A7 A(8,2,10) 113.0072 -DE/DX = 0.0 ! ! A8 A(8,2,12) 110.0788 -DE/DX = 0.0 ! ! A9 A(10,2,12) 103.9962 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7311 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.7429 -DE/DX = 0.0 ! ! A12 A(4,3,11) 106.7742 -DE/DX = 0.0 ! ! A13 A(7,3,9) 114.3297 -DE/DX = 0.0 ! ! A14 A(7,3,11) 103.3268 -DE/DX = 0.0 ! ! A15 A(9,3,11) 108.3715 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9709 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9825 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0282 -DE/DX = 0.0 ! ! A19 A(3,9,10) 112.365 -DE/DX = 0.0 ! ! A20 A(3,9,13) 122.0567 -DE/DX = 0.0 ! ! A21 A(10,9,13) 125.578 -DE/DX = 0.0 ! ! A22 A(2,10,9) 112.3591 -DE/DX = 0.0 ! ! A23 A(2,10,16) 122.5965 -DE/DX = 0.0 ! ! A24 A(9,10,16) 125.0413 -DE/DX = 0.0 ! ! A25 A(3,11,12) 116.5938 -DE/DX = 0.0 ! ! A26 A(2,12,11) 96.9159 -DE/DX = 0.0 ! ! A27 A(2,12,19) 107.0457 -DE/DX = 0.0 ! ! A28 A(11,12,19) 111.3436 -DE/DX = 0.0 ! ! A29 A(9,13,14) 123.5625 -DE/DX = 0.0 ! ! A30 A(9,13,15) 123.3857 -DE/DX = 0.0 ! ! A31 A(14,13,15) 113.048 -DE/DX = 0.0 ! ! A32 A(10,16,17) 123.6091 -DE/DX = 0.0 ! ! A33 A(10,16,18) 123.418 -DE/DX = 0.0 ! ! A34 A(17,16,18) 112.9654 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 178.954 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 50.724 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -60.6063 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6697 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -128.8997 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 119.7699 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0922 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.4925 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -178.3119 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.1034 -DE/DX = 0.0 ! ! D11 D(1,2,10,9) -50.0138 -DE/DX = 0.0 ! ! D12 D(1,2,10,16) 130.6012 -DE/DX = 0.0 ! ! D13 D(8,2,10,9) -178.776 -DE/DX = 0.0 ! ! D14 D(8,2,10,16) 1.8389 -DE/DX = 0.0 ! ! D15 D(12,2,10,9) 61.8681 -DE/DX = 0.0 ! ! D16 D(12,2,10,16) -117.517 -DE/DX = 0.0 ! ! D17 D(1,2,12,11) 53.6915 -DE/DX = 0.0 ! ! D18 D(1,2,12,19) 168.5679 -DE/DX = 0.0 ! ! D19 D(8,2,12,11) 176.6865 -DE/DX = 0.0 ! ! D20 D(8,2,12,19) -68.437 -DE/DX = 0.0 ! ! D21 D(10,2,12,11) -61.9824 -DE/DX = 0.0 ! ! D22 D(10,2,12,19) 52.8941 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 177.3626 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -1.1709 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) -53.1965 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 128.27 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) 63.5405 -DE/DX = 0.0 ! ! D28 D(11,3,4,6) -114.993 -DE/DX = 0.0 ! ! D29 D(4,3,9,10) 50.4171 -DE/DX = 0.0 ! ! D30 D(4,3,9,13) -129.7567 -DE/DX = 0.0 ! ! D31 D(7,3,9,10) -179.9203 -DE/DX = 0.0 ! ! D32 D(7,3,9,13) -0.094 -DE/DX = 0.0 ! ! D33 D(11,3,9,10) -65.293 -DE/DX = 0.0 ! ! D34 D(11,3,9,13) 114.5333 -DE/DX = 0.0 ! ! D35 D(4,3,11,12) -59.7993 -DE/DX = 0.0 ! ! D36 D(7,3,11,12) 178.8384 -DE/DX = 0.0 ! ! D37 D(9,3,11,12) 57.1839 -DE/DX = 0.0 ! ! D38 D(3,9,10,2) -0.1236 -DE/DX = 0.0 ! ! D39 D(3,9,10,16) 179.2436 -DE/DX = 0.0 ! ! D40 D(13,9,10,2) -179.9426 -DE/DX = 0.0 ! ! D41 D(13,9,10,16) -0.5754 -DE/DX = 0.0 ! ! D42 D(3,9,13,14) -0.4398 -DE/DX = 0.0 ! ! D43 D(3,9,13,15) -179.6875 -DE/DX = 0.0 ! ! D44 D(10,9,13,14) 179.3626 -DE/DX = 0.0 ! ! D45 D(10,9,13,15) 0.115 -DE/DX = 0.0 ! ! D46 D(2,10,16,17) -0.1161 -DE/DX = 0.0 ! ! D47 D(2,10,16,18) 178.8173 -DE/DX = 0.0 ! ! D48 D(9,10,16,17) -179.4215 -DE/DX = 0.0 ! ! D49 D(9,10,16,18) -0.4881 -DE/DX = 0.0 ! ! D50 D(3,11,12,2) 3.6368 -DE/DX = 0.0 ! ! 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