Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2336. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.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 0.55728 1.37759 -0.01803 C 0.18738 0.14341 -0.39755 H 1.01838 1.62837 0.93018 H 0.29328 -0.75591 0.19087 C -0.38598 0.04667 -1.78876 H -0.66077 -0.97714 -2.11111 C 0.35044 2.46444 -1.022 H 0.67195 3.45859 -0.66336 C -1.51065 1.07575 -1.92011 C -1.05503 2.44407 -1.56464 S 1.38452 1.93512 -2.50071 O 0.62835 0.43552 -2.7441 C -1.78377 3.5538 -1.71298 C -2.74306 0.74231 -2.30299 H -3.55395 1.45223 -2.39402 H -3.03543 -0.26769 -2.55575 H -1.43549 4.53965 -1.44322 H -2.78889 3.55744 -2.11016 O 1.28373 2.96934 -3.80804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 estimate D2E/DX2 ! ! R2 R(1,3) 1.0838 estimate D2E/DX2 ! ! R3 R(1,7) 1.494 estimate D2E/DX2 ! ! R4 R(2,4) 1.0799 estimate D2E/DX2 ! ! R5 R(2,5) 1.5078 estimate D2E/DX2 ! ! R6 R(5,6) 1.108 estimate D2E/DX2 ! ! R7 R(5,9) 1.5301 estimate D2E/DX2 ! ! R8 R(5,12) 1.4466 estimate D2E/DX2 ! ! R9 R(7,8) 1.1047 estimate D2E/DX2 ! ! R10 R(7,10) 1.5067 estimate D2E/DX2 ! ! R11 R(7,11) 1.8804 estimate D2E/DX2 ! ! R12 R(9,10) 1.4853 estimate D2E/DX2 ! ! R13 R(9,14) 1.3329 estimate D2E/DX2 ! ! R14 R(10,13) 1.3359 estimate D2E/DX2 ! ! R15 R(11,12) 1.697 estimate D2E/DX2 ! ! R16 R(11,19) 1.67 estimate D2E/DX2 ! ! R17 R(13,17) 1.0798 estimate D2E/DX2 ! ! R18 R(13,18) 1.0808 estimate D2E/DX2 ! ! R19 R(14,15) 1.0816 estimate D2E/DX2 ! ! R20 R(14,16) 1.0814 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.2391 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.1329 estimate D2E/DX2 ! ! A3 A(3,1,7) 118.5885 estimate D2E/DX2 ! ! A4 A(1,2,4) 125.7494 estimate D2E/DX2 ! ! A5 A(1,2,5) 115.1113 estimate D2E/DX2 ! ! A6 A(4,2,5) 119.1162 estimate D2E/DX2 ! ! A7 A(2,5,6) 114.963 estimate D2E/DX2 ! ! A8 A(2,5,9) 108.3942 estimate D2E/DX2 ! ! A9 A(2,5,12) 108.9925 estimate D2E/DX2 ! ! A10 A(6,5,9) 114.4689 estimate D2E/DX2 ! ! A11 A(6,5,12) 103.3054 estimate D2E/DX2 ! ! A12 A(9,5,12) 106.1358 estimate D2E/DX2 ! ! A13 A(1,7,8) 113.3428 estimate D2E/DX2 ! ! A14 A(1,7,10) 111.1817 estimate D2E/DX2 ! ! A15 A(1,7,11) 104.3315 estimate D2E/DX2 ! ! A16 A(8,7,10) 113.6137 estimate D2E/DX2 ! ! A17 A(8,7,11) 110.3997 estimate D2E/DX2 ! ! A18 A(10,7,11) 103.0589 estimate D2E/DX2 ! ! A19 A(5,9,10) 111.9355 estimate D2E/DX2 ! ! A20 A(5,9,14) 122.4143 estimate D2E/DX2 ! ! A21 A(10,9,14) 125.6488 estimate D2E/DX2 ! ! A22 A(7,10,9) 112.6297 estimate D2E/DX2 ! ! A23 A(7,10,13) 122.5214 estimate D2E/DX2 ! ! A24 A(9,10,13) 124.8449 estimate D2E/DX2 ! ! A25 A(7,11,12) 96.6897 estimate D2E/DX2 ! ! A26 A(7,11,19) 114.0843 estimate D2E/DX2 ! ! A27 A(12,11,19) 114.0843 estimate D2E/DX2 ! ! A28 A(5,12,11) 117.0804 estimate D2E/DX2 ! ! A29 A(10,13,17) 123.693 estimate D2E/DX2 ! ! A30 A(10,13,18) 123.4315 estimate D2E/DX2 ! ! A31 A(17,13,18) 112.8741 estimate D2E/DX2 ! ! A32 A(9,14,15) 123.586 estimate D2E/DX2 ! ! A33 A(9,14,16) 123.4185 estimate D2E/DX2 ! ! A34 A(15,14,16) 112.9954 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.4605 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -177.7668 estimate D2E/DX2 ! ! D3 D(7,1,2,4) 178.1302 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -0.0971 estimate D2E/DX2 ! ! D5 D(2,1,7,8) -179.8714 estimate D2E/DX2 ! ! D6 D(2,1,7,10) 50.6998 estimate D2E/DX2 ! ! D7 D(2,1,7,11) -59.7331 estimate D2E/DX2 ! ! D8 D(3,1,7,8) -2.0389 estimate D2E/DX2 ! ! D9 D(3,1,7,10) -131.4676 estimate D2E/DX2 ! ! D10 D(3,1,7,11) 118.0995 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 178.1672 estimate D2E/DX2 ! ! D12 D(1,2,5,9) -52.3174 estimate D2E/DX2 ! ! D13 D(1,2,5,12) 62.7823 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -0.186 estimate D2E/DX2 ! ! D15 D(4,2,5,9) 129.3294 estimate D2E/DX2 ! ! D16 D(4,2,5,12) -115.5709 estimate D2E/DX2 ! ! D17 D(2,5,9,10) 54.2363 estimate D2E/DX2 ! ! D18 D(2,5,9,14) -125.3551 estimate D2E/DX2 ! ! D19 D(6,5,9,10) -175.9738 estimate D2E/DX2 ! ! D20 D(6,5,9,14) 4.4347 estimate D2E/DX2 ! ! D21 D(12,5,9,10) -62.7155 estimate D2E/DX2 ! ! D22 D(12,5,9,14) 117.6931 estimate D2E/DX2 ! ! D23 D(2,5,12,11) -53.0037 estimate D2E/DX2 ! ! D24 D(6,5,12,11) -175.6899 estimate D2E/DX2 ! ! D25 D(9,5,12,11) 63.5465 estimate D2E/DX2 ! ! D26 D(1,7,10,9) -45.2506 estimate D2E/DX2 ! ! D27 D(1,7,10,13) 135.4429 estimate D2E/DX2 ! ! D28 D(8,7,10,9) -174.5359 estimate D2E/DX2 ! ! D29 D(8,7,10,13) 6.1576 estimate D2E/DX2 ! ! D30 D(11,7,10,9) 65.997 estimate D2E/DX2 ! ! D31 D(11,7,10,13) -113.3095 estimate D2E/DX2 ! ! D32 D(1,7,11,12) 57.7407 estimate D2E/DX2 ! ! D33 D(1,7,11,19) 177.9053 estimate D2E/DX2 ! ! D34 D(8,7,11,12) 179.8364 estimate D2E/DX2 ! ! D35 D(8,7,11,19) -59.999 estimate D2E/DX2 ! ! D36 D(10,7,11,12) -58.4968 estimate D2E/DX2 ! ! D37 D(10,7,11,19) 61.6678 estimate D2E/DX2 ! ! D38 D(5,9,10,7) -6.1842 estimate D2E/DX2 ! ! D39 D(5,9,10,13) 173.1033 estimate D2E/DX2 ! ! D40 D(14,9,10,7) 173.3914 estimate D2E/DX2 ! ! D41 D(14,9,10,13) -7.3211 estimate D2E/DX2 ! ! D42 D(5,9,14,15) 179.4585 estimate D2E/DX2 ! ! D43 D(5,9,14,16) -0.586 estimate D2E/DX2 ! ! D44 D(10,9,14,15) -0.0751 estimate D2E/DX2 ! ! D45 D(10,9,14,16) 179.8804 estimate D2E/DX2 ! ! D46 D(7,10,13,17) -1.1156 estimate D2E/DX2 ! ! D47 D(7,10,13,18) 179.3355 estimate D2E/DX2 ! ! D48 D(9,10,13,17) 179.6644 estimate D2E/DX2 ! ! D49 D(9,10,13,18) 0.1155 estimate D2E/DX2 ! ! D50 D(7,11,12,5) -3.9038 estimate D2E/DX2 ! ! D51 D(19,11,12,5) -124.0684 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 0.557276 1.377591 -0.018034 2 6 0 0.187380 0.143414 -0.397549 3 1 0 1.018378 1.628366 0.930177 4 1 0 0.293279 -0.755914 0.190871 5 6 0 -0.385978 0.046669 -1.788759 6 1 0 -0.660773 -0.977144 -2.111114 7 6 0 0.350441 2.464436 -1.022004 8 1 0 0.671949 3.458594 -0.663365 9 6 0 -1.510651 1.075749 -1.920108 10 6 0 -1.055029 2.444067 -1.564638 11 16 0 1.384522 1.935118 -2.500706 12 8 0 0.628355 0.435516 -2.744102 13 6 0 -1.783768 3.553805 -1.712984 14 6 0 -2.743056 0.742315 -2.302994 15 1 0 -3.553952 1.452231 -2.394018 16 1 0 -3.035425 -0.267690 -2.555746 17 1 0 -1.435491 4.539651 -1.443217 18 1 0 -2.788887 3.557442 -2.110161 19 8 0 1.283734 2.969336 -3.808044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343148 0.000000 3 H 1.083793 2.158355 0.000000 4 H 2.159903 1.079928 2.599449 0.000000 5 C 2.407602 1.507834 3.444792 2.241532 0.000000 6 H 3.377781 2.216150 4.342543 2.501658 1.107979 7 C 1.493977 2.409082 2.226244 3.441655 2.641178 8 H 2.181783 3.360935 2.451351 4.316849 3.745257 9 C 2.825830 2.463888 3.850389 3.326467 1.530081 10 C 2.475658 2.863334 3.344920 3.890967 2.499075 11 S 2.675599 3.011083 3.463974 3.959426 2.684731 12 O 2.885135 2.405430 3.882697 3.185255 1.446635 13 C 3.617907 4.152898 4.306465 5.149026 3.776183 14 C 4.064088 3.546387 5.038538 4.205161 2.510812 15 H 4.749007 4.438069 5.655749 5.134077 3.518239 16 H 4.696215 3.900422 5.672742 4.343102 2.776087 17 H 4.000111 4.801461 4.486653 5.805334 4.626853 18 H 4.508387 4.842189 5.240253 5.779233 4.266474 19 O 4.174395 4.562818 4.931466 5.554261 3.925231 6 7 8 9 10 6 H 0.000000 7 C 3.748758 0.000000 8 H 4.852618 1.104690 0.000000 9 C 2.230055 2.489720 3.467145 0.000000 10 C 3.486941 1.506722 2.196363 1.485343 0.000000 11 S 3.579984 1.880442 2.490896 3.075327 2.662078 12 O 2.014481 2.675701 3.670200 2.379960 2.873881 13 C 4.684989 2.493798 2.672323 2.501650 1.335884 14 C 2.707261 3.765151 4.661418 1.332892 2.508100 15 H 3.788454 4.260430 4.987874 2.131058 2.813579 16 H 2.517935 4.613130 5.586673 2.129272 3.501127 17 H 5.610820 2.770107 2.493623 3.497383 2.133299 18 H 5.009126 3.497732 3.752383 2.798001 2.131540 19 O 4.715442 2.981272 3.240782 3.867631 3.283077 11 12 13 14 15 11 S 0.000000 12 O 1.697008 0.000000 13 C 3.643997 4.074956 0.000000 14 C 4.301020 3.413959 3.028667 0.000000 15 H 4.963173 4.318328 2.830896 1.081581 0.000000 16 H 4.938757 3.735406 4.108615 1.081422 1.803650 17 H 3.981752 4.774483 1.079798 4.107153 3.863167 18 H 4.494642 4.671814 1.080753 2.822096 2.257834 19 O 1.670000 2.825198 3.760380 4.841471 5.263486 16 17 18 19 16 H 0.000000 17 H 5.187296 0.000000 18 H 3.858881 1.800342 0.000000 19 O 5.540914 3.930965 4.451396 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 0.028177 -1.159486 1.642093 2 6 0 -0.573711 -1.915388 0.709146 3 1 0 0.262908 -1.479834 2.650501 4 1 0 -0.907774 -2.933789 0.841453 5 6 0 -0.742857 -1.256730 -0.636634 6 1 0 -1.210793 -1.893422 -1.413344 7 6 0 0.440600 0.210852 1.213083 8 1 0 0.932354 0.790913 2.014361 9 6 0 -1.426894 0.096166 -0.429481 10 6 0 -0.699992 0.940869 0.552524 11 16 0 1.635059 -0.086241 -0.208558 12 8 0 0.563449 -0.966766 -1.186395 13 6 0 -0.993504 2.214508 0.828714 14 6 0 -2.546903 0.435612 -1.067414 15 1 0 -3.050686 1.382659 -0.929126 16 1 0 -3.045964 -0.208525 -1.778398 17 1 0 -0.455268 2.810253 1.550762 18 1 0 -1.801246 2.755319 0.356377 19 8 0 2.212305 1.311498 -0.917086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3562936 1.0676004 0.9118580 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 349.2638564978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.221715771102E-02 A.U. after 20 cycles NFock= 19 Conv=0.41D-08 -V/T= 1.0001 ********************************************************************** 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 -- -1.16183 -1.05046 -1.03316 -1.02007 -0.97105 Alpha occ. eigenvalues -- -0.90680 -0.87457 -0.81280 -0.79304 -0.71958 Alpha occ. eigenvalues -- -0.65474 -0.64415 -0.61999 -0.60472 -0.56320 Alpha occ. eigenvalues -- -0.55431 -0.53343 -0.52785 -0.50771 -0.48971 Alpha occ. eigenvalues -- -0.47532 -0.45618 -0.44843 -0.43024 -0.40375 Alpha occ. eigenvalues -- -0.39126 -0.37831 -0.36633 -0.32501 Alpha virt. eigenvalues -- -0.03184 -0.01465 0.00257 0.01860 0.03515 Alpha virt. eigenvalues -- 0.05395 0.10047 0.10459 0.11793 0.12473 Alpha virt. eigenvalues -- 0.12569 0.13835 0.15307 0.15992 0.17250 Alpha virt. eigenvalues -- 0.17316 0.17917 0.18501 0.19448 0.19535 Alpha virt. eigenvalues -- 0.19657 0.19704 0.20130 0.20292 0.20681 Alpha virt. eigenvalues -- 0.21453 0.21691 0.22745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243284 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845301 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832313 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.848781 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845374 7 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.364503 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.817338 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.039706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.943967 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.919322 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.537113 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.338263 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.313207 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837625 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841457 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837538 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835714 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.663646 Mulliken charges: 1 1 C -0.095547 2 C -0.243284 3 H 0.154699 4 H 0.167687 5 C 0.151219 6 H 0.154626 7 C -0.364503 8 H 0.182662 9 C -0.039706 10 C 0.056033 11 S 1.080678 12 O -0.537113 13 C -0.338263 14 C -0.313207 15 H 0.162375 16 H 0.158543 17 H 0.162462 18 H 0.164286 19 O -0.663646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059151 2 C -0.075597 5 C 0.305845 7 C -0.181841 9 C -0.039706 10 C 0.056033 11 S 1.080678 12 O -0.537113 13 C -0.011514 14 C 0.007711 19 O -0.663646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9083 Y= -2.2367 Z= 3.8246 Tot= 5.2998 N-N= 3.492638564978D+02 E-N=-6.268399182519D+02 KE=-3.424732917648D+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 0.003467550 -0.001112273 -0.003065365 2 6 0.002659422 0.001257017 0.000814816 3 1 -0.001093897 0.000314330 0.000296400 4 1 -0.000883699 -0.000252299 0.000555197 5 6 -0.005135209 0.005520988 -0.004318824 6 1 0.000617055 -0.000238602 -0.000715897 7 6 -0.000624588 0.004294039 -0.008817685 8 1 -0.000100904 0.001148360 -0.000623959 9 6 -0.000323439 0.000239403 0.001282687 10 6 -0.003355335 0.000168648 0.000775536 11 16 0.006389883 0.067191220 -0.087605054 12 8 0.002304806 0.000070160 -0.002744645 13 6 -0.000337186 -0.000986882 0.001909056 14 6 0.000338796 -0.000729618 0.000539177 15 1 0.000034978 0.000299780 -0.000382232 16 1 -0.000090579 0.000047007 -0.000227361 17 1 0.000503954 0.000524208 -0.000556021 18 1 0.000010731 0.000025750 -0.000964031 19 8 -0.004382339 -0.077781238 0.103848207 ------------------------------------------------------------------- Cartesian Forces: Max 0.103848207 RMS 0.022682886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129201120 RMS 0.012948332 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 --- 0.00851 0.01182 0.01261 0.01319 0.01773 Eigenvalues --- 0.01918 0.02065 0.02937 0.02937 0.02976 Eigenvalues --- 0.02976 0.04795 0.05017 0.05181 0.06511 Eigenvalues --- 0.07929 0.08207 0.10474 0.11715 0.12585 Eigenvalues --- 0.14602 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18109 0.20727 0.21651 Eigenvalues --- 0.24997 0.24999 0.28033 0.28951 0.29907 Eigenvalues --- 0.31047 0.32008 0.32815 0.33169 0.34180 Eigenvalues --- 0.35540 0.35804 0.35823 0.35904 0.36003 Eigenvalues --- 0.36019 0.37144 0.39757 0.51630 0.58137 Eigenvalues --- 0.58828 RFO step: Lambda=-4.35794035D-02 EMin= 8.51400441D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.03798735 RMS(Int)= 0.00907402 Iteration 2 RMS(Cart)= 0.00839673 RMS(Int)= 0.00040033 Iteration 3 RMS(Cart)= 0.00002882 RMS(Int)= 0.00040001 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00040001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53818 -0.00029 0.00000 -0.00022 -0.00053 2.53766 R2 2.04807 -0.00013 0.00000 -0.00032 -0.00032 2.04776 R3 2.82321 -0.00105 0.00000 -0.00389 -0.00394 2.81926 R4 2.04077 0.00043 0.00000 0.00100 0.00100 2.04176 R5 2.84939 0.00186 0.00000 0.00651 0.00630 2.85569 R6 2.09378 0.00028 0.00000 0.00070 0.00070 2.09448 R7 2.89143 0.00010 0.00000 -0.00374 -0.00369 2.88775 R8 2.73374 0.00035 0.00000 -0.00161 -0.00170 2.73204 R9 2.08756 0.00080 0.00000 0.00202 0.00202 2.08958 R10 2.84729 0.00161 0.00000 0.00584 0.00582 2.85312 R11 3.55352 -0.00752 0.00000 -0.02226 -0.02203 3.53149 R12 2.80689 -0.00104 0.00000 -0.00500 -0.00493 2.80196 R13 2.51880 -0.00015 0.00000 -0.00022 -0.00022 2.51858 R14 2.52445 -0.00050 0.00000 -0.00076 -0.00076 2.52369 R15 3.20688 -0.00300 0.00000 -0.00584 -0.00562 3.20126 R16 3.15584 -0.12920 0.00000 -0.27684 -0.27684 2.87900 R17 2.04052 0.00050 0.00000 0.00118 0.00118 2.04170 R18 2.04233 0.00034 0.00000 0.00081 0.00081 2.04314 R19 2.04389 0.00020 0.00000 0.00048 0.00048 2.04437 R20 2.04359 0.00003 0.00000 0.00008 0.00008 2.04367 A1 2.18583 0.00019 0.00000 0.00260 0.00254 2.18838 A2 2.02690 -0.00002 0.00000 -0.00320 -0.00317 2.02373 A3 2.06976 -0.00013 0.00000 0.00107 0.00101 2.07077 A4 2.19474 0.00016 0.00000 0.00037 0.00041 2.19515 A5 2.00907 -0.00013 0.00000 0.00008 -0.00002 2.00905 A6 2.07897 0.00000 0.00000 -0.00024 -0.00021 2.07876 A7 2.00648 0.00097 0.00000 0.00228 0.00212 2.00860 A8 1.89184 -0.00037 0.00000 0.00144 0.00160 1.89344 A9 1.90228 -0.00155 0.00000 -0.01012 -0.01016 1.89211 A10 1.99786 -0.00067 0.00000 -0.00210 -0.00206 1.99580 A11 1.80302 -0.00100 0.00000 -0.00501 -0.00492 1.79810 A12 1.85242 0.00270 0.00000 0.01364 0.01352 1.86594 A13 1.97821 0.00132 0.00000 0.00901 0.00878 1.98698 A14 1.94049 0.00068 0.00000 0.00271 0.00283 1.94332 A15 1.82093 -0.00461 0.00000 -0.01904 -0.01880 1.80213 A16 1.98293 -0.00130 0.00000 -0.00914 -0.00903 1.97390 A17 1.92684 0.00095 0.00000 -0.00081 -0.00081 1.92603 A18 1.79872 0.00282 0.00000 0.01696 0.01682 1.81554 A19 1.95364 0.00051 0.00000 -0.00186 -0.00195 1.95170 A20 2.13653 -0.00054 0.00000 0.00002 0.00006 2.13659 A21 2.19299 0.00003 0.00000 0.00187 0.00191 2.19489 A22 1.96576 -0.00053 0.00000 0.00078 0.00062 1.96637 A23 2.13840 0.00024 0.00000 -0.00055 -0.00048 2.13792 A24 2.17895 0.00029 0.00000 -0.00030 -0.00022 2.17873 A25 1.68755 0.00478 0.00000 0.00952 0.00900 1.69656 A26 1.99115 -0.01780 0.00000 -0.09735 -0.09865 1.89250 A27 1.99115 -0.00361 0.00000 -0.03983 -0.04301 1.94814 A28 2.04344 -0.00432 0.00000 -0.01035 -0.01002 2.03341 A29 2.15885 -0.00003 0.00000 -0.00014 -0.00018 2.15867 A30 2.15429 -0.00006 0.00000 -0.00026 -0.00030 2.15399 A31 1.97002 0.00010 0.00000 0.00050 0.00046 1.97049 A32 2.15698 -0.00028 0.00000 -0.00128 -0.00129 2.15569 A33 2.15406 0.00028 0.00000 0.00131 0.00131 2.15537 A34 1.97214 -0.00001 0.00000 -0.00003 -0.00004 1.97210 D1 0.00804 0.00006 0.00000 -0.00311 -0.00312 0.00492 D2 -3.10262 -0.00089 0.00000 -0.01133 -0.01122 -3.11384 D3 3.10896 0.00126 0.00000 0.01059 0.01051 3.11946 D4 -0.00169 0.00031 0.00000 0.00237 0.00240 0.00071 D5 -3.13935 -0.00039 0.00000 -0.00548 -0.00532 3.13851 D6 0.88488 -0.00032 0.00000 -0.00292 -0.00283 0.88205 D7 -1.04254 -0.00150 0.00000 -0.01388 -0.01374 -1.05628 D8 -0.03559 0.00074 0.00000 0.00731 0.00738 -0.02821 D9 -2.29454 0.00081 0.00000 0.00988 0.00987 -2.28467 D10 2.06122 -0.00037 0.00000 -0.00109 -0.00104 2.06018 D11 3.10960 0.00035 0.00000 -0.00352 -0.00367 3.10594 D12 -0.91311 -0.00010 0.00000 -0.00328 -0.00335 -0.91647 D13 1.09576 0.00207 0.00000 0.00827 0.00809 1.10385 D14 -0.00325 -0.00054 0.00000 -0.01116 -0.01121 -0.01445 D15 2.25722 -0.00099 0.00000 -0.01092 -0.01089 2.24633 D16 -2.01709 0.00119 0.00000 0.00063 0.00055 -2.01654 D17 0.94660 0.00020 0.00000 0.00010 0.00011 0.94672 D18 -2.18786 -0.00053 0.00000 -0.00407 -0.00402 -2.19188 D19 -3.07132 0.00066 0.00000 0.00276 0.00272 -3.06860 D20 0.07740 -0.00007 0.00000 -0.00141 -0.00141 0.07599 D21 -1.09459 0.00078 0.00000 0.00407 0.00409 -1.09050 D22 2.05413 0.00005 0.00000 -0.00010 -0.00004 2.05409 D23 -0.92509 0.00159 0.00000 0.00612 0.00578 -0.91931 D24 -3.06637 0.00179 0.00000 0.01134 0.01104 -3.05533 D25 1.10910 0.00182 0.00000 0.01001 0.00969 1.11878 D26 -0.78977 0.00025 0.00000 -0.00133 -0.00138 -0.79115 D27 2.36393 0.00091 0.00000 0.00467 0.00460 2.36853 D28 -3.04623 -0.00106 0.00000 -0.00839 -0.00829 -3.05452 D29 0.10747 -0.00041 0.00000 -0.00239 -0.00231 0.10516 D30 1.15186 -0.00332 0.00000 -0.01346 -0.01324 1.13862 D31 -1.97762 -0.00267 0.00000 -0.00746 -0.00726 -1.98488 D32 1.00777 0.00449 0.00000 0.02384 0.02344 1.03121 D33 3.10503 -0.00396 0.00000 -0.05546 -0.05454 3.05049 D34 3.13874 0.00381 0.00000 0.02275 0.02232 -3.12213 D35 -1.04718 -0.00464 0.00000 -0.05656 -0.05566 -1.10284 D36 -1.02096 0.00439 0.00000 0.02141 0.02105 -0.99992 D37 1.07631 -0.00406 0.00000 -0.05790 -0.05694 1.01937 D38 -0.10793 -0.00078 0.00000 -0.00065 -0.00055 -0.10849 D39 3.02122 -0.00145 0.00000 -0.00682 -0.00670 3.01452 D40 3.02625 -0.00002 0.00000 0.00367 0.00374 3.02999 D41 -0.12778 -0.00069 0.00000 -0.00249 -0.00241 -0.13019 D42 3.13214 0.00078 0.00000 0.00701 0.00699 3.13914 D43 -0.01023 0.00025 0.00000 0.00016 0.00014 -0.01009 D44 -0.00131 -0.00006 0.00000 0.00227 0.00228 0.00097 D45 3.13950 -0.00059 0.00000 -0.00459 -0.00457 3.13493 D46 -0.01947 0.00028 0.00000 0.00501 0.00502 -0.01445 D47 3.13000 -0.00113 0.00000 -0.01327 -0.01327 3.11673 D48 3.13574 0.00102 0.00000 0.01175 0.01174 -3.13571 D49 0.00202 -0.00040 0.00000 -0.00653 -0.00654 -0.00453 D50 -0.06813 -0.00373 0.00000 -0.01648 -0.01602 -0.08415 D51 -2.16540 0.01563 0.00000 0.10707 0.10664 -2.05876 Item Value Threshold Converged? Maximum Force 0.129201 0.000450 NO RMS Force 0.012948 0.000300 NO Maximum Displacement 0.320044 0.001800 NO RMS Displacement 0.042710 0.001200 NO Predicted change in Energy=-2.416507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573978 1.383572 -0.032152 2 6 0 0.200177 0.150489 -0.410413 3 1 0 1.032351 1.636969 0.916494 4 1 0 0.301966 -0.749105 0.179293 5 6 0 -0.383206 0.055598 -1.801200 6 1 0 -0.658796 -0.967519 -2.126350 7 6 0 0.357922 2.467464 -1.034267 8 1 0 0.674710 3.467969 -0.685932 9 6 0 -1.509458 1.080954 -1.925206 10 6 0 -1.053174 2.446497 -1.570808 11 16 0 1.402280 1.923688 -2.485466 12 8 0 0.637899 0.435511 -2.751545 13 6 0 -1.780527 3.556534 -1.720092 14 6 0 -2.741907 0.745981 -2.306203 15 1 0 -3.552607 1.456432 -2.397794 16 1 0 -3.033724 -0.263329 -2.562522 17 1 0 -1.427162 4.543913 -1.460238 18 1 0 -2.783657 3.561309 -2.123402 19 8 0 1.165233 2.890621 -3.638684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342870 0.000000 3 H 1.083626 2.159356 0.000000 4 H 2.160326 1.080455 2.601975 0.000000 5 C 2.410238 1.511168 3.448245 2.244851 0.000000 6 H 3.381276 2.220859 4.347670 2.507340 1.108350 7 C 1.491890 2.404672 2.224870 3.438339 2.637149 8 H 2.186844 3.362553 2.459317 4.321026 3.742631 9 C 2.831243 2.466418 3.852947 3.325551 1.528129 10 C 2.478890 2.861653 3.345358 3.887304 2.493660 11 S 2.645101 2.982470 3.434004 3.931342 2.673189 12 O 2.880626 2.398695 3.879897 3.178990 1.445734 13 C 3.621409 4.152059 4.306809 5.146161 3.770364 14 C 4.070985 3.550280 5.042287 4.204537 2.509009 15 H 4.757129 4.442810 5.660295 5.134540 3.516158 16 H 4.704314 3.906525 5.678701 4.345153 2.776072 17 H 4.003966 4.801306 4.488695 5.804652 4.620722 18 H 4.515482 4.844718 5.244614 5.779545 4.260985 19 O 3.953208 4.342970 4.726410 5.345071 3.716365 6 7 8 9 10 6 H 0.000000 7 C 3.745060 0.000000 8 H 4.850422 1.105758 0.000000 9 C 2.227179 2.490641 3.464712 0.000000 10 C 3.481331 1.509804 2.193626 1.482734 0.000000 11 S 3.568764 1.868784 2.480419 3.082582 2.671925 12 O 2.010170 2.675120 3.669320 2.389682 2.880614 13 C 4.678716 2.495875 2.665619 2.498809 1.335481 14 C 2.703290 3.766996 4.659159 1.332777 2.506866 15 H 3.784622 4.263054 4.984673 2.130441 2.812703 16 H 2.515236 4.614765 5.585397 2.129943 3.499890 17 H 5.604460 2.771212 2.484970 3.495004 2.133365 18 H 5.002532 3.500319 3.746377 2.795537 2.131370 19 O 4.527635 2.759312 3.048391 3.655801 3.065076 11 12 13 14 15 11 S 0.000000 12 O 1.694033 0.000000 13 C 3.658175 4.080866 0.000000 14 C 4.312008 3.423128 3.027703 0.000000 15 H 4.977642 4.327558 2.830190 1.081834 0.000000 16 H 4.946424 3.742316 4.107499 1.081464 1.803872 17 H 3.990290 4.776078 1.080420 4.107127 3.863815 18 H 4.509430 4.676775 1.081181 2.821565 2.257672 19 O 1.523503 2.663205 3.577980 4.651959 5.084754 16 17 18 19 16 H 0.000000 17 H 5.187065 0.000000 18 H 3.857877 1.801493 0.000000 19 O 5.360669 3.768225 4.282481 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 0.235483 -1.057116 1.671892 2 6 0 -0.325739 -1.911280 0.800839 3 1 0 0.538054 -1.300967 2.683442 4 1 0 -0.553604 -2.949912 0.992425 5 6 0 -0.621730 -1.333421 -0.563748 6 1 0 -1.052192 -2.048107 -1.293382 7 6 0 0.480038 0.324800 1.165693 8 1 0 0.939879 0.999254 1.911588 9 6 0 -1.434917 -0.052524 -0.381518 10 6 0 -0.760054 0.904074 0.528416 11 16 0 1.643819 0.055014 -0.271382 12 8 0 0.629670 -0.953025 -1.179736 13 6 0 -1.168904 2.154067 0.760516 14 6 0 -2.608082 0.140748 -0.983702 15 1 0 -3.199272 1.039031 -0.865607 16 1 0 -3.064762 -0.581416 -1.646640 17 1 0 -0.659337 2.837704 1.424059 18 1 0 -2.041546 2.591135 0.295309 19 8 0 1.872218 1.392645 -0.963942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3805013 1.1030428 0.9388360 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 351.7994611331 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998306 0.021976 -0.019341 -0.050290 Ang= 6.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279316497922E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000888096 -0.000989635 0.000205158 2 6 0.001175554 -0.000101163 0.000825627 3 1 -0.000747185 -0.000115744 0.000207269 4 1 -0.000629976 0.000123198 -0.000012214 5 6 -0.002874801 0.001774665 -0.003440174 6 1 0.000204156 -0.000243688 0.000191440 7 6 -0.001017517 0.002399594 -0.001407049 8 1 -0.000472355 0.000218256 -0.000132942 9 6 0.000135939 -0.000505723 0.000525332 10 6 -0.000661860 0.001201830 0.001626453 11 16 -0.001244706 0.034852911 -0.041275443 12 8 0.000613724 -0.004184639 0.000637246 13 6 -0.000340973 0.000161483 0.000884237 14 6 -0.000219859 -0.000673036 -0.000011238 15 1 0.000092441 0.000104291 -0.000091287 16 1 0.000015528 0.000185763 -0.000031130 17 1 0.000180255 -0.000050120 -0.000311111 18 1 0.000227943 -0.000009643 -0.000290974 19 8 0.004675596 -0.034148600 0.041900801 ------------------------------------------------------------------- Cartesian Forces: Max 0.041900801 RMS 0.010196396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054117705 RMS 0.005348296 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= -3.01D-02 DEPred=-2.42D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0163D+00 Trust test= 1.25D+00 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00850 0.01184 0.01264 0.01320 0.01774 Eigenvalues --- 0.01930 0.02072 0.02937 0.02939 0.02976 Eigenvalues --- 0.02977 0.04913 0.05063 0.05413 0.06903 Eigenvalues --- 0.07954 0.08257 0.10601 0.11737 0.12647 Eigenvalues --- 0.14406 0.15989 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18047 0.20682 0.21988 Eigenvalues --- 0.24983 0.24998 0.26807 0.28048 0.28943 Eigenvalues --- 0.29948 0.31044 0.32020 0.32815 0.33170 Eigenvalues --- 0.34473 0.35540 0.35804 0.35824 0.35904 Eigenvalues --- 0.36005 0.36020 0.37181 0.51612 0.58138 Eigenvalues --- 0.58828 RFO step: Lambda=-1.97817868D-03 EMin= 8.50126183D-03 Quartic linear search produced a step of 0.42795. Iteration 1 RMS(Cart)= 0.01855097 RMS(Int)= 0.00030590 Iteration 2 RMS(Cart)= 0.00033633 RMS(Int)= 0.00017663 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53766 0.00023 -0.00022 0.00183 0.00147 2.53913 R2 2.04776 -0.00016 -0.00014 -0.00046 -0.00059 2.04716 R3 2.81926 0.00119 -0.00169 0.00778 0.00605 2.82532 R4 2.04176 -0.00017 0.00043 -0.00126 -0.00083 2.04093 R5 2.85569 0.00107 0.00270 0.00226 0.00488 2.86057 R6 2.09448 0.00012 0.00030 0.00008 0.00038 2.09486 R7 2.88775 0.00002 -0.00158 0.00245 0.00091 2.88865 R8 2.73204 0.00032 -0.00073 0.00153 0.00075 2.73279 R9 2.08958 0.00002 0.00086 -0.00114 -0.00028 2.08930 R10 2.85312 0.00004 0.00249 -0.00464 -0.00217 2.85094 R11 3.53149 0.00143 -0.00943 0.02673 0.01741 3.54890 R12 2.80196 0.00101 -0.00211 0.00579 0.00370 2.80566 R13 2.51858 0.00024 -0.00009 0.00069 0.00060 2.51918 R14 2.52369 0.00002 -0.00033 0.00044 0.00011 2.52380 R15 3.20126 0.00287 -0.00241 0.01421 0.01190 3.21316 R16 2.87900 -0.05412 -0.11847 -0.03480 -0.15328 2.72573 R17 2.04170 -0.00006 0.00050 -0.00094 -0.00044 2.04126 R18 2.04314 -0.00010 0.00035 -0.00089 -0.00054 2.04259 R19 2.04437 0.00001 0.00020 -0.00026 -0.00005 2.04432 R20 2.04367 -0.00017 0.00003 -0.00072 -0.00069 2.04298 A1 2.18838 -0.00021 0.00109 -0.00344 -0.00237 2.18600 A2 2.02373 0.00001 -0.00136 0.00145 0.00006 2.02379 A3 2.07077 0.00022 0.00043 0.00161 0.00202 2.07280 A4 2.19515 0.00005 0.00017 0.00008 0.00027 2.19542 A5 2.00905 0.00031 -0.00001 0.00269 0.00264 2.01169 A6 2.07876 -0.00035 -0.00009 -0.00285 -0.00292 2.07585 A7 2.00860 0.00005 0.00091 -0.00414 -0.00332 2.00528 A8 1.89344 -0.00081 0.00069 -0.00613 -0.00538 1.88806 A9 1.89211 -0.00035 -0.00435 0.00195 -0.00243 1.88969 A10 1.99580 0.00026 -0.00088 -0.00058 -0.00150 1.99430 A11 1.79810 -0.00035 -0.00211 0.00654 0.00447 1.80257 A12 1.86594 0.00133 0.00579 0.00403 0.00979 1.87573 A13 1.98698 0.00069 0.00376 0.00247 0.00605 1.99303 A14 1.94332 -0.00058 0.00121 -0.01123 -0.00999 1.93333 A15 1.80213 -0.00076 -0.00804 0.00950 0.00158 1.80371 A16 1.97390 -0.00064 -0.00387 -0.00538 -0.00921 1.96469 A17 1.92603 0.00017 -0.00035 0.00846 0.00810 1.93412 A18 1.81554 0.00117 0.00720 -0.00226 0.00485 1.82039 A19 1.95170 0.00039 -0.00083 0.00532 0.00443 1.95612 A20 2.13659 -0.00047 0.00003 -0.00361 -0.00359 2.13301 A21 2.19489 0.00008 0.00082 -0.00175 -0.00093 2.19396 A22 1.96637 -0.00001 0.00026 -0.00022 -0.00007 1.96631 A23 2.13792 -0.00029 -0.00020 -0.00144 -0.00159 2.13633 A24 2.17873 0.00030 -0.00010 0.00172 0.00168 2.18041 A25 1.69656 0.00005 0.00385 -0.00070 0.00290 1.69945 A26 1.89250 -0.00411 -0.04222 0.04910 0.00618 1.89867 A27 1.94814 -0.00086 -0.01841 0.04211 0.02237 1.97051 A28 2.03341 -0.00057 -0.00429 -0.00052 -0.00471 2.02870 A29 2.15867 -0.00008 -0.00008 -0.00052 -0.00063 2.15804 A30 2.15399 -0.00001 -0.00013 0.00019 0.00002 2.15401 A31 1.97049 0.00009 0.00020 0.00049 0.00065 1.97114 A32 2.15569 -0.00018 -0.00055 -0.00051 -0.00108 2.15462 A33 2.15537 0.00014 0.00056 0.00018 0.00073 2.15610 A34 1.97210 0.00004 -0.00002 0.00039 0.00037 1.97247 D1 0.00492 -0.00003 -0.00133 0.00368 0.00232 0.00724 D2 -3.11384 -0.00045 -0.00480 0.00741 0.00261 -3.11123 D3 3.11946 0.00053 0.00450 -0.01284 -0.00837 3.11109 D4 0.00071 0.00010 0.00103 -0.00911 -0.00809 -0.00738 D5 3.13851 -0.00053 -0.00228 -0.00091 -0.00317 3.13535 D6 0.88205 0.00027 -0.00121 0.01446 0.01327 0.89531 D7 -1.05628 -0.00045 -0.00588 0.01675 0.01093 -1.04535 D8 -0.02821 -0.00002 0.00316 -0.01634 -0.01320 -0.04141 D9 -2.28467 0.00078 0.00422 -0.00097 0.00323 -2.28144 D10 2.06018 0.00006 -0.00045 0.00132 0.00090 2.06108 D11 3.10594 0.00012 -0.00157 0.01717 0.01553 3.12147 D12 -0.91647 -0.00019 -0.00144 0.00756 0.00610 -0.91037 D13 1.10385 0.00076 0.00346 0.01011 0.01351 1.11735 D14 -0.01445 -0.00028 -0.00480 0.02059 0.01576 0.00131 D15 2.24633 -0.00059 -0.00466 0.01099 0.00633 2.25266 D16 -2.01654 0.00036 0.00023 0.01353 0.01374 -2.00281 D17 0.94672 0.00011 0.00005 -0.00742 -0.00737 0.93935 D18 -2.19188 0.00003 -0.00172 0.00538 0.00369 -2.18819 D19 -3.06860 -0.00030 0.00117 -0.01889 -0.01773 -3.08633 D20 0.07599 -0.00039 -0.00060 -0.00608 -0.00667 0.06932 D21 -1.09050 0.00023 0.00175 -0.00872 -0.00692 -1.09742 D22 2.05409 0.00014 -0.00002 0.00409 0.00414 2.05823 D23 -0.91931 -0.00016 0.00247 -0.01435 -0.01201 -0.93132 D24 -3.05533 0.00013 0.00472 -0.01403 -0.00939 -3.06472 D25 1.11878 -0.00059 0.00415 -0.01840 -0.01441 1.10438 D26 -0.79115 -0.00033 -0.00059 -0.01387 -0.01445 -0.80561 D27 2.36853 -0.00006 0.00197 -0.01759 -0.01560 2.35293 D28 -3.05452 -0.00024 -0.00355 -0.00280 -0.00638 -3.06089 D29 0.10516 0.00003 -0.00099 -0.00652 -0.00753 0.09764 D30 1.13862 -0.00085 -0.00567 -0.00874 -0.01432 1.12430 D31 -1.98488 -0.00058 -0.00311 -0.01247 -0.01547 -2.00035 D32 1.03121 0.00036 0.01003 -0.02034 -0.01051 1.02070 D33 3.05049 -0.00180 -0.02334 0.04027 0.01729 3.06778 D34 -3.12213 0.00082 0.00955 -0.00755 0.00181 -3.12032 D35 -1.10284 -0.00133 -0.02382 0.05307 0.02961 -1.07324 D36 -0.99992 0.00084 0.00901 -0.01086 -0.00201 -1.00193 D37 1.01937 -0.00131 -0.02437 0.04976 0.02579 1.04515 D38 -0.10849 0.00002 -0.00024 0.01165 0.01150 -0.09699 D39 3.01452 -0.00027 -0.00287 0.01543 0.01264 3.02716 D40 3.02999 0.00011 0.00160 -0.00168 -0.00003 3.02996 D41 -0.13019 -0.00018 -0.00103 0.00211 0.00112 -0.12908 D42 3.13914 0.00016 0.00299 -0.01429 -0.01129 3.12784 D43 -0.01009 -0.00001 0.00006 -0.00415 -0.00408 -0.01417 D44 0.00097 0.00006 0.00098 0.00034 0.00131 0.00228 D45 3.13493 -0.00011 -0.00196 0.01049 0.00852 -3.13973 D46 -0.01445 0.00014 0.00215 -0.00611 -0.00396 -0.01841 D47 3.11673 -0.00045 -0.00568 0.01400 0.00832 3.12505 D48 -3.13571 0.00045 0.00503 -0.01026 -0.00523 -3.14094 D49 -0.00453 -0.00015 -0.00280 0.00984 0.00705 0.00252 D50 -0.08415 -0.00013 -0.00686 0.01923 0.01260 -0.07155 D51 -2.05876 0.00470 0.04564 -0.04827 -0.00293 -2.06169 Item Value Threshold Converged? Maximum Force 0.054118 0.000450 NO RMS Force 0.005348 0.000300 NO Maximum Displacement 0.088801 0.001800 NO RMS Displacement 0.018477 0.001200 NO Predicted change in Energy=-5.030163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567901 1.393071 -0.038544 2 6 0 0.199891 0.157620 -0.417521 3 1 0 1.025422 1.645669 0.910367 4 1 0 0.304652 -0.741292 0.171899 5 6 0 -0.382190 0.055951 -1.811178 6 1 0 -0.665159 -0.968885 -2.125070 7 6 0 0.358360 2.476554 -1.047237 8 1 0 0.665079 3.481473 -0.703086 9 6 0 -1.506964 1.083746 -1.934343 10 6 0 -1.055208 2.451298 -1.573754 11 16 0 1.405870 1.921341 -2.503720 12 8 0 0.646142 0.421891 -2.759819 13 6 0 -1.788504 3.559314 -1.708831 14 6 0 -2.740809 0.745467 -2.308950 15 1 0 -3.554415 1.453739 -2.390810 16 1 0 -3.032244 -0.264209 -2.562712 17 1 0 -1.438383 4.545194 -1.440013 18 1 0 -2.796935 3.561981 -2.097921 19 8 0 1.209789 2.843629 -3.595248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343649 0.000000 3 H 1.083311 2.158489 0.000000 4 H 2.160808 1.080016 2.600467 0.000000 5 C 2.415117 1.513748 3.451866 2.244981 0.000000 6 H 3.384208 2.221047 4.348314 2.503677 1.108553 7 C 1.495094 2.408134 2.228801 3.441469 2.644114 8 H 2.193737 3.368374 2.470476 4.327499 3.749511 9 C 2.827508 2.464105 3.849820 3.324000 1.528610 10 C 2.472084 2.858864 3.338999 3.884476 2.499402 11 S 2.656756 2.986188 3.446263 3.932077 2.675154 12 O 2.890441 2.399029 3.887384 3.172472 1.446132 13 C 3.610417 4.146409 4.294230 5.139422 3.776472 14 C 4.064689 3.545530 5.035758 4.199988 2.507248 15 H 4.746612 4.434931 5.648851 5.126211 3.514655 16 H 4.698834 3.902112 5.672262 4.340574 2.773102 17 H 3.990636 4.793771 4.472344 5.795116 4.626728 18 H 4.501925 4.836774 5.228045 5.769756 4.266786 19 O 3.894392 4.281646 4.665798 5.278478 3.672663 6 7 8 9 10 6 H 0.000000 7 C 3.752382 0.000000 8 H 4.857701 1.105611 0.000000 9 C 2.226726 2.491246 3.461626 0.000000 10 C 3.486222 1.508653 2.186026 1.484691 0.000000 11 S 3.575744 1.877999 2.495008 3.083887 2.683765 12 O 2.014119 2.690241 3.686672 2.399026 2.901695 13 C 4.683988 2.493812 2.652857 2.501710 1.335540 14 C 2.698358 3.767417 4.654524 1.333093 2.508311 15 H 3.779884 4.261590 4.976369 2.130097 2.812248 16 H 2.508224 4.615696 5.581983 2.130331 3.501526 17 H 5.610014 2.768001 2.469639 3.497240 2.132865 18 H 5.007390 3.498282 3.733308 2.798648 2.131192 19 O 4.495790 2.711464 3.011338 3.638206 3.061140 11 12 13 14 15 11 S 0.000000 12 O 1.700331 0.000000 13 C 3.676796 4.107979 0.000000 14 C 4.314575 3.432116 3.030637 0.000000 15 H 4.983556 4.341147 2.831428 1.081807 0.000000 16 H 4.947420 3.747012 4.110393 1.081099 1.803763 17 H 4.013210 4.805077 1.080189 4.109658 3.865062 18 H 4.529894 4.706703 1.080894 2.824966 2.259257 19 O 1.442393 2.623063 3.613936 4.654468 5.106869 16 17 18 19 16 H 0.000000 17 H 5.189528 0.000000 18 H 3.861493 1.801448 0.000000 19 O 5.359070 3.814863 4.337264 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 0.243531 -0.972532 1.711530 2 6 0 -0.287131 -1.875107 0.869419 3 1 0 0.544563 -1.171756 2.732927 4 1 0 -0.488805 -2.910987 1.099018 5 6 0 -0.587851 -1.361410 -0.522384 6 1 0 -1.006774 -2.116124 -1.217941 7 6 0 0.466296 0.394908 1.149579 8 1 0 0.897851 1.115454 1.868572 9 6 0 -1.430043 -0.092539 -0.390746 10 6 0 -0.788353 0.914062 0.492031 11 16 0 1.646437 0.089513 -0.279016 12 8 0 0.661744 -0.990117 -1.148442 13 6 0 -1.236596 2.156992 0.686633 14 6 0 -2.607032 0.045671 -1.001263 15 1 0 -3.224896 0.929194 -0.912166 16 1 0 -3.042943 -0.712610 -1.636690 17 1 0 -0.752341 2.873362 1.334027 18 1 0 -2.124723 2.550529 0.212615 19 8 0 1.865526 1.333925 -0.974671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3929542 1.0979941 0.9408022 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 352.1719211684 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.019329 0.003169 -0.010064 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.314852508873E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001715759 -0.000273414 -0.002545234 2 6 0.000863215 0.000765886 -0.000072243 3 1 -0.000945177 0.000173859 0.000107226 4 1 -0.000708508 0.000187481 0.000112412 5 6 -0.001247584 0.001986605 -0.002547751 6 1 0.000357351 0.000121658 0.000140799 7 6 -0.002235566 -0.000878483 0.001393260 8 1 0.000632480 -0.000929894 -0.000288650 9 6 0.000306693 0.000015040 0.000505257 10 6 -0.000122977 -0.000143234 0.000124669 11 16 0.007599888 -0.004580060 0.007209103 12 8 -0.001485969 -0.002476061 0.003063564 13 6 -0.000950298 -0.000200021 0.001208739 14 6 -0.000047666 -0.000135310 0.000432534 15 1 0.000106069 0.000093402 -0.000298947 16 1 0.000076668 0.000108350 -0.000241881 17 1 0.000182383 -0.000027968 -0.000494420 18 1 0.000292680 0.000072866 -0.000509879 19 8 -0.004389440 0.006119298 -0.007298558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007599888 RMS 0.002277941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010032650 RMS 0.001187240 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 1 2 3 DE= -3.55D-03 DEPred=-5.03D-03 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 8.4853D-01 5.3192D-01 Trust test= 7.06D-01 RLast= 1.77D-01 DXMaxT set to 5.32D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00849 0.01183 0.01263 0.01320 0.01776 Eigenvalues --- 0.01918 0.02075 0.02937 0.02938 0.02976 Eigenvalues --- 0.02977 0.04951 0.05120 0.05335 0.06779 Eigenvalues --- 0.07921 0.08279 0.10566 0.11687 0.12592 Eigenvalues --- 0.14462 0.15981 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18120 0.20699 0.21790 Eigenvalues --- 0.24995 0.24998 0.28036 0.28955 0.29927 Eigenvalues --- 0.30907 0.31986 0.32814 0.33143 0.34123 Eigenvalues --- 0.35534 0.35804 0.35822 0.35901 0.35997 Eigenvalues --- 0.36017 0.36693 0.44646 0.51639 0.58139 Eigenvalues --- 0.58828 RFO step: Lambda=-8.63097671D-04 EMin= 8.49385832D-03 Quartic linear search produced a step of -0.15105. Iteration 1 RMS(Cart)= 0.03178853 RMS(Int)= 0.00086071 Iteration 2 RMS(Cart)= 0.00090506 RMS(Int)= 0.00013748 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00013748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53913 -0.00092 -0.00022 -0.00253 -0.00284 2.53628 R2 2.04716 -0.00026 0.00009 -0.00073 -0.00064 2.04652 R3 2.82532 -0.00174 -0.00091 -0.00386 -0.00475 2.82057 R4 2.04093 -0.00016 0.00013 -0.00051 -0.00038 2.04055 R5 2.86057 -0.00035 -0.00074 -0.00214 -0.00298 2.85759 R6 2.09486 -0.00024 -0.00006 -0.00058 -0.00064 2.09422 R7 2.88865 -0.00083 -0.00014 -0.00102 -0.00117 2.88748 R8 2.73279 -0.00207 -0.00011 -0.00471 -0.00487 2.72793 R9 2.08930 -0.00076 0.00004 -0.00201 -0.00197 2.08733 R10 2.85094 0.00027 0.00033 -0.00043 -0.00008 2.85087 R11 3.54890 0.00064 -0.00263 0.00699 0.00445 3.55336 R12 2.80566 -0.00095 -0.00056 -0.00150 -0.00205 2.80361 R13 2.51918 -0.00011 -0.00009 -0.00008 -0.00017 2.51901 R14 2.52380 0.00011 -0.00002 0.00019 0.00017 2.52397 R15 3.21316 0.00169 -0.00180 0.00726 0.00553 3.21869 R16 2.72573 0.01003 0.02315 0.00075 0.02390 2.74963 R17 2.04126 -0.00009 0.00007 -0.00027 -0.00021 2.04105 R18 2.04259 -0.00009 0.00008 -0.00029 -0.00021 2.04239 R19 2.04432 0.00000 0.00001 0.00000 0.00001 2.04433 R20 2.04298 -0.00007 0.00010 -0.00025 -0.00015 2.04283 A1 2.18600 0.00000 0.00036 0.00026 0.00034 2.18634 A2 2.02379 0.00021 -0.00001 0.00114 0.00083 2.02462 A3 2.07280 -0.00018 -0.00031 -0.00001 -0.00059 2.07220 A4 2.19542 0.00011 -0.00004 0.00182 0.00185 2.19727 A5 2.01169 -0.00002 -0.00040 -0.00201 -0.00256 2.00913 A6 2.07585 -0.00008 0.00044 0.00020 0.00072 2.07657 A7 2.00528 0.00008 0.00050 -0.00428 -0.00383 2.00145 A8 1.88806 0.00006 0.00081 0.00316 0.00401 1.89207 A9 1.88969 -0.00074 0.00037 -0.01052 -0.01026 1.87943 A10 1.99430 -0.00009 0.00023 0.00119 0.00149 1.99579 A11 1.80257 -0.00008 -0.00068 0.00030 -0.00027 1.80230 A12 1.87573 0.00078 -0.00148 0.01024 0.00860 1.88434 A13 1.99303 0.00019 -0.00091 -0.00200 -0.00297 1.99006 A14 1.93333 0.00000 0.00151 -0.00054 0.00102 1.93435 A15 1.80371 -0.00032 -0.00024 0.00802 0.00779 1.81151 A16 1.96469 -0.00006 0.00139 -0.00013 0.00133 1.96602 A17 1.93412 -0.00059 -0.00122 -0.00490 -0.00601 1.92811 A18 1.82039 0.00080 -0.00073 0.00026 -0.00065 1.81974 A19 1.95612 -0.00010 -0.00067 0.00136 0.00038 1.95651 A20 2.13301 0.00013 0.00054 -0.00065 0.00005 2.13305 A21 2.19396 -0.00003 0.00014 -0.00075 -0.00046 2.19350 A22 1.96631 0.00004 0.00001 -0.00153 -0.00180 1.96451 A23 2.13633 0.00041 0.00024 0.00190 0.00224 2.13857 A24 2.18041 -0.00045 -0.00025 -0.00058 -0.00074 2.17967 A25 1.69945 -0.00145 -0.00044 -0.00754 -0.00851 1.69094 A26 1.89867 -0.00200 -0.00093 -0.02147 -0.02263 1.87604 A27 1.97051 -0.00054 -0.00338 -0.01874 -0.02254 1.94797 A28 2.02870 0.00081 0.00071 0.00619 0.00630 2.03500 A29 2.15804 -0.00004 0.00010 -0.00031 -0.00031 2.15773 A30 2.15401 0.00002 0.00000 0.00012 0.00002 2.15403 A31 1.97114 0.00002 -0.00010 0.00023 0.00004 1.97117 A32 2.15462 -0.00007 0.00016 -0.00059 -0.00045 2.15417 A33 2.15610 0.00004 -0.00011 0.00037 0.00024 2.15634 A34 1.97247 0.00003 -0.00006 0.00021 0.00013 1.97260 D1 0.00724 -0.00027 -0.00035 -0.01242 -0.01280 -0.00556 D2 -3.11123 -0.00064 -0.00039 -0.01321 -0.01357 -3.12479 D3 3.11109 0.00053 0.00127 0.03148 0.03265 -3.13945 D4 -0.00738 0.00016 0.00122 0.03069 0.03188 0.02450 D5 3.13535 -0.00021 0.00048 -0.01609 -0.01553 3.11982 D6 0.89531 -0.00029 -0.00200 -0.01377 -0.01576 0.87955 D7 -1.04535 -0.00104 -0.00165 -0.01785 -0.01935 -1.06470 D8 -0.04141 0.00053 0.00199 0.02481 0.02681 -0.01460 D9 -2.28144 0.00046 -0.00049 0.02713 0.02658 -2.25487 D10 2.06108 -0.00030 -0.00014 0.02305 0.02299 2.08407 D11 3.12147 -0.00017 -0.00235 -0.01753 -0.01997 3.10151 D12 -0.91037 -0.00019 -0.00092 -0.01661 -0.01753 -0.92790 D13 1.11735 0.00038 -0.00204 -0.00844 -0.01073 1.10662 D14 0.00131 -0.00051 -0.00238 -0.01829 -0.02069 -0.01938 D15 2.25266 -0.00053 -0.00096 -0.01737 -0.01826 2.23439 D16 -2.00281 0.00004 -0.00207 -0.00920 -0.01146 -2.01426 D17 0.93935 -0.00027 0.00111 -0.02210 -0.02100 0.91835 D18 -2.18819 -0.00034 -0.00056 -0.01846 -0.01907 -2.20726 D19 -3.08633 -0.00020 0.00268 -0.02426 -0.02158 -3.10790 D20 0.06932 -0.00026 0.00101 -0.02062 -0.01964 0.04968 D21 -1.09742 0.00015 0.00104 -0.01677 -0.01560 -1.11301 D22 2.05823 0.00008 -0.00062 -0.01314 -0.01366 2.04457 D23 -0.93132 -0.00014 0.00181 -0.04922 -0.04752 -0.97885 D24 -3.06472 0.00017 0.00142 -0.03928 -0.03803 -3.10275 D25 1.10438 -0.00004 0.00218 -0.04556 -0.04365 1.06073 D26 -0.80561 -0.00003 0.00218 -0.02448 -0.02235 -0.82796 D27 2.35293 0.00011 0.00236 -0.01125 -0.00891 2.34401 D28 -3.06089 -0.00024 0.00096 -0.02119 -0.02026 -3.08115 D29 0.09764 -0.00011 0.00114 -0.00796 -0.00683 0.09081 D30 1.12430 0.00000 0.00216 -0.01536 -0.01330 1.11100 D31 -2.00035 0.00014 0.00234 -0.00214 0.00013 -2.00022 D32 1.02070 0.00050 0.00159 -0.03287 -0.03119 0.98951 D33 3.06778 -0.00139 -0.00261 -0.06384 -0.06631 3.00147 D34 -3.12032 0.00023 -0.00027 -0.03298 -0.03321 3.12965 D35 -1.07324 -0.00166 -0.00447 -0.06395 -0.06834 -1.14158 D36 -1.00193 0.00032 0.00030 -0.03558 -0.03518 -1.03711 D37 1.04515 -0.00157 -0.00390 -0.06654 -0.07031 0.97485 D38 -0.09699 0.00012 -0.00174 0.03804 0.03628 -0.06071 D39 3.02716 -0.00001 -0.00191 0.02445 0.02250 3.04966 D40 3.02996 0.00019 0.00000 0.03425 0.03426 3.06422 D41 -0.12908 0.00006 -0.00017 0.02066 0.02049 -0.10859 D42 3.12784 0.00032 0.00171 0.00498 0.00670 3.13454 D43 -0.01417 -0.00019 0.00062 -0.00818 -0.00755 -0.02172 D44 0.00228 0.00024 -0.00020 0.00912 0.00891 0.01119 D45 -3.13973 -0.00027 -0.00129 -0.00405 -0.00534 3.13811 D46 -0.01841 0.00037 0.00060 0.00523 0.00580 -0.01261 D47 3.12505 -0.00057 -0.00126 -0.02100 -0.02227 3.10277 D48 -3.14094 0.00051 0.00079 0.02012 0.02093 -3.12001 D49 0.00252 -0.00043 -0.00106 -0.00610 -0.00714 -0.00462 D50 -0.07155 0.00010 -0.00190 0.05849 0.05663 -0.01493 D51 -2.06169 0.00330 0.00044 0.09295 0.09328 -1.96841 Item Value Threshold Converged? Maximum Force 0.010033 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.219857 0.001800 NO RMS Displacement 0.031896 0.001200 NO Predicted change in Energy=-6.154093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587660 1.393223 -0.041366 2 6 0 0.196214 0.161617 -0.403673 3 1 0 1.034312 1.652686 0.910481 4 1 0 0.277436 -0.731180 0.198253 5 6 0 -0.379258 0.055279 -1.798014 6 1 0 -0.663067 -0.971249 -2.104328 7 6 0 0.368173 2.472427 -1.048808 8 1 0 0.681806 3.475481 -0.708826 9 6 0 -1.497984 1.086563 -1.938217 10 6 0 -1.051431 2.449551 -1.558824 11 16 0 1.399047 1.925627 -2.523274 12 8 0 0.665832 0.402413 -2.731363 13 6 0 -1.789055 3.556421 -1.679872 14 6 0 -2.724836 0.753996 -2.339622 15 1 0 -3.532720 1.466485 -2.439627 16 1 0 -3.012342 -0.252043 -2.611337 17 1 0 -1.436282 4.542271 -1.414879 18 1 0 -2.794656 3.561199 -2.075900 19 8 0 1.093446 2.822785 -3.627293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342144 0.000000 3 H 1.082973 2.157011 0.000000 4 H 2.160265 1.079814 2.600566 0.000000 5 C 2.410567 1.512171 3.447583 2.243846 0.000000 6 H 3.377996 2.216749 4.342258 2.498811 1.108213 7 C 1.492580 2.405330 2.225878 3.438967 2.638667 8 H 2.188645 3.363126 2.463534 4.322303 3.742989 9 C 2.835841 2.465899 3.853323 3.319761 1.527990 10 C 2.470855 2.850549 3.329081 3.869141 2.498312 11 S 2.664896 3.008529 3.463842 3.965267 2.680778 12 O 2.867734 2.386768 3.868073 3.165206 1.443556 13 C 3.607340 4.134570 4.278497 5.116763 3.776173 14 C 4.082061 3.554060 5.049951 4.202403 2.506648 15 H 4.768076 4.444405 5.667069 5.128882 3.513900 16 H 4.719287 3.916596 5.692680 4.352701 2.772919 17 H 3.987403 4.783065 4.456550 5.774799 4.625710 18 H 4.503277 4.826883 5.217460 5.747524 4.266479 19 O 3.893372 4.275344 4.686579 5.285011 3.629629 6 7 8 9 10 6 H 0.000000 7 C 3.746529 0.000000 8 H 4.850723 1.104568 0.000000 9 C 2.226943 2.488817 3.459742 0.000000 10 C 3.485724 1.508613 2.186124 1.483605 0.000000 11 S 3.580464 1.880356 2.491726 3.072314 2.685051 12 O 2.011490 2.684128 3.678947 2.404005 2.917980 13 C 4.684849 2.495379 2.656056 2.500332 1.335629 14 C 2.698653 3.766418 4.655232 1.333001 2.506957 15 H 3.780197 4.261837 4.979354 2.129766 2.810521 16 H 2.508668 4.614338 5.582178 2.130314 3.500224 17 H 5.610001 2.770256 2.474439 3.495655 2.132676 18 H 5.008749 3.499118 3.736579 2.797165 2.131188 19 O 4.449658 2.701362 3.018759 3.547246 3.003059 11 12 13 14 15 11 S 0.000000 12 O 1.703258 0.000000 13 C 3.678969 4.132779 0.000000 14 C 4.291021 3.431282 3.027299 0.000000 15 H 4.953800 4.341105 2.825850 1.081812 0.000000 16 H 4.920403 3.737871 4.107123 1.081020 1.803778 17 H 4.014281 4.826016 1.080078 4.106890 3.860779 18 H 4.523536 4.731018 1.080784 2.820427 2.250524 19 O 1.455041 2.616055 3.555205 4.529598 4.965029 16 17 18 19 16 H 0.000000 17 H 5.186610 0.000000 18 H 3.856798 1.801286 0.000000 19 O 5.229171 3.775040 4.250813 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 0.290943 -1.002643 1.695628 2 6 0 -0.241543 -1.898358 0.849752 3 1 0 0.586040 -1.206166 2.717551 4 1 0 -0.441752 -2.936269 1.070331 5 6 0 -0.547889 -1.371153 -0.534035 6 1 0 -0.949938 -2.126433 -1.238341 7 6 0 0.469760 0.378519 1.158774 8 1 0 0.889815 1.093636 1.888316 9 6 0 -1.411574 -0.118604 -0.392890 10 6 0 -0.805268 0.876948 0.524909 11 16 0 1.647401 0.147781 -0.288866 12 8 0 0.702533 -0.983533 -1.142351 13 6 0 -1.291364 2.099580 0.754661 14 6 0 -2.578101 0.015028 -1.023959 15 1 0 -3.207929 0.889898 -0.933201 16 1 0 -2.986626 -0.732831 -1.689104 17 1 0 -0.822297 2.815771 1.413156 18 1 0 -2.184047 2.483751 0.281773 19 8 0 1.728535 1.418314 -0.993357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3773534 1.1112709 0.9518756 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 352.5381112368 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.008601 -0.002658 -0.014977 Ang= -2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.321765101199E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.000705277 0.000668399 0.000500222 2 6 0.000862302 -0.000771476 0.000802089 3 1 0.000207507 -0.000013148 -0.000009036 4 1 -0.000119116 -0.000004737 0.000059846 5 6 -0.001432687 0.000817120 -0.002205259 6 1 -0.000042666 -0.000140435 -0.000235644 7 6 0.000465378 0.000193937 0.000201077 8 1 0.000539568 -0.000086377 -0.000120796 9 6 0.000015406 -0.000602178 0.001355644 10 6 0.000069010 0.000414363 -0.001039075 11 16 0.000356528 0.000937589 -0.000060135 12 8 0.000621718 -0.001052909 0.000942772 13 6 0.000058228 0.000066624 -0.000127566 14 6 0.000023135 -0.000155956 -0.000543216 15 1 -0.000024484 0.000048078 0.000020421 16 1 -0.000001526 0.000009931 0.000008505 17 1 -0.000071386 -0.000067919 0.000187462 18 1 -0.000046758 -0.000049070 0.000218587 19 8 -0.000774880 -0.000211836 0.000044101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205259 RMS 0.000584124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286555 RMS 0.000253625 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.91D-04 DEPred=-6.15D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 8.9458D-01 6.8355D-01 Trust test= 1.12D+00 RLast= 2.28D-01 DXMaxT set to 6.84D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.01112 0.01253 0.01373 0.01772 Eigenvalues --- 0.01845 0.02089 0.02937 0.02971 0.02976 Eigenvalues --- 0.03086 0.04951 0.05171 0.05435 0.06903 Eigenvalues --- 0.07960 0.08299 0.10669 0.11608 0.12485 Eigenvalues --- 0.14196 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.18111 0.20771 0.21630 Eigenvalues --- 0.24982 0.25013 0.28024 0.29003 0.29958 Eigenvalues --- 0.31054 0.31967 0.32824 0.33128 0.34316 Eigenvalues --- 0.35542 0.35804 0.35821 0.35900 0.35997 Eigenvalues --- 0.36017 0.36633 0.46377 0.52035 0.58141 Eigenvalues --- 0.58839 RFO step: Lambda=-1.84526612D-04 EMin= 6.40014539D-03 Quartic linear search produced a step of 0.25419. Iteration 1 RMS(Cart)= 0.02556219 RMS(Int)= 0.00038903 Iteration 2 RMS(Cart)= 0.00040461 RMS(Int)= 0.00010545 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53628 0.00073 -0.00072 0.00186 0.00108 2.53736 R2 2.04652 0.00007 -0.00016 0.00029 0.00013 2.04666 R3 2.82057 0.00016 -0.00121 0.00203 0.00081 2.82138 R4 2.04055 0.00003 -0.00010 0.00010 0.00001 2.04056 R5 2.85759 0.00129 -0.00076 0.00448 0.00368 2.86127 R6 2.09422 0.00021 -0.00016 0.00086 0.00069 2.09491 R7 2.88748 -0.00046 -0.00030 -0.00033 -0.00064 2.88685 R8 2.72793 -0.00020 -0.00124 -0.00108 -0.00233 2.72559 R9 2.08733 0.00004 -0.00050 0.00024 -0.00026 2.08707 R10 2.85087 0.00045 -0.00002 0.00058 0.00055 2.85142 R11 3.55336 -0.00035 0.00113 -0.00104 0.00016 3.55352 R12 2.80361 0.00044 -0.00052 0.00219 0.00164 2.80525 R13 2.51901 0.00018 -0.00004 0.00042 0.00038 2.51939 R14 2.52397 -0.00003 0.00004 -0.00008 -0.00004 2.52393 R15 3.21869 0.00051 0.00141 0.00139 0.00286 3.22155 R16 2.74963 0.00000 0.00608 -0.00394 0.00213 2.75176 R17 2.04105 -0.00004 -0.00005 -0.00014 -0.00020 2.04086 R18 2.04239 -0.00004 -0.00005 -0.00014 -0.00019 2.04220 R19 2.04433 0.00005 0.00000 0.00017 0.00018 2.04450 R20 2.04283 -0.00001 -0.00004 -0.00005 -0.00008 2.04275 A1 2.18634 0.00002 0.00009 -0.00081 -0.00076 2.18558 A2 2.02462 -0.00003 0.00021 0.00156 0.00162 2.02624 A3 2.07220 0.00001 -0.00015 -0.00069 -0.00088 2.07133 A4 2.19727 0.00007 0.00047 0.00086 0.00139 2.19866 A5 2.00913 -0.00013 -0.00065 -0.00162 -0.00239 2.00675 A6 2.07657 0.00006 0.00018 0.00072 0.00096 2.07753 A7 2.00145 0.00008 -0.00097 0.00120 0.00019 2.00163 A8 1.89207 -0.00009 0.00102 -0.00006 0.00106 1.89313 A9 1.87943 -0.00021 -0.00261 -0.00713 -0.00985 1.86958 A10 1.99579 0.00002 0.00038 0.00029 0.00067 1.99646 A11 1.80230 -0.00004 -0.00007 -0.00120 -0.00115 1.80115 A12 1.88434 0.00024 0.00219 0.00675 0.00881 1.89315 A13 1.99006 -0.00003 -0.00076 -0.00001 -0.00079 1.98927 A14 1.93435 -0.00010 0.00026 -0.00302 -0.00268 1.93167 A15 1.81151 0.00023 0.00198 0.00876 0.01067 1.82217 A16 1.96602 0.00024 0.00034 0.00412 0.00445 1.97047 A17 1.92811 -0.00011 -0.00153 -0.00370 -0.00510 1.92301 A18 1.81974 -0.00025 -0.00016 -0.00650 -0.00679 1.81296 A19 1.95651 0.00007 0.00010 0.00220 0.00211 1.95861 A20 2.13305 -0.00018 0.00001 -0.00182 -0.00174 2.13132 A21 2.19350 0.00011 -0.00012 -0.00021 -0.00026 2.19324 A22 1.96451 0.00012 -0.00046 -0.00108 -0.00172 1.96278 A23 2.13857 -0.00008 0.00057 0.00045 0.00108 2.13965 A24 2.17967 -0.00003 -0.00019 0.00100 0.00087 2.18054 A25 1.69094 0.00021 -0.00216 0.00156 -0.00110 1.68984 A26 1.87604 -0.00035 -0.00575 -0.00357 -0.00937 1.86667 A27 1.94797 -0.00032 -0.00573 -0.00549 -0.01132 1.93666 A28 2.03500 -0.00003 0.00160 -0.00022 0.00074 2.03574 A29 2.15773 -0.00001 -0.00008 0.00006 -0.00007 2.15766 A30 2.15403 -0.00001 0.00000 0.00001 -0.00003 2.15400 A31 1.97117 0.00002 0.00001 0.00031 0.00028 1.97145 A32 2.15417 -0.00004 -0.00011 -0.00030 -0.00042 2.15375 A33 2.15634 0.00002 0.00006 0.00019 0.00024 2.15658 A34 1.97260 0.00002 0.00003 0.00014 0.00017 1.97276 D1 -0.00556 0.00013 -0.00325 0.00768 0.00441 -0.00115 D2 -3.12479 0.00007 -0.00345 0.00965 0.00625 -3.11854 D3 -3.13945 -0.00008 0.00830 -0.00147 0.00675 -3.13270 D4 0.02450 -0.00015 0.00810 0.00050 0.00859 0.03309 D5 3.11982 0.00022 -0.00395 0.00579 0.00191 3.12173 D6 0.87955 0.00000 -0.00401 0.00275 -0.00123 0.87832 D7 -1.06470 0.00022 -0.00492 0.00703 0.00229 -1.06241 D8 -0.01460 0.00003 0.00681 -0.00272 0.00409 -0.01051 D9 -2.25487 -0.00019 0.00676 -0.00576 0.00094 -2.25393 D10 2.08407 0.00002 0.00584 -0.00148 0.00446 2.08853 D11 3.10151 -0.00006 -0.00508 -0.00047 -0.00562 3.09588 D12 -0.92790 -0.00004 -0.00446 0.00084 -0.00364 -0.93155 D13 1.10662 0.00008 -0.00273 0.00496 0.00202 1.10865 D14 -0.01938 -0.00012 -0.00526 0.00134 -0.00393 -0.02331 D15 2.23439 -0.00010 -0.00464 0.00265 -0.00195 2.23245 D16 -2.01426 0.00003 -0.00291 0.00678 0.00372 -2.01054 D17 0.91835 0.00009 -0.00534 -0.00549 -0.01081 0.90754 D18 -2.20726 -0.00017 -0.00485 -0.01679 -0.02166 -2.22891 D19 -3.10790 0.00015 -0.00548 -0.00367 -0.00910 -3.11701 D20 0.04968 -0.00011 -0.00499 -0.01497 -0.01995 0.02973 D21 -1.11301 0.00027 -0.00396 -0.00065 -0.00444 -1.11745 D22 2.04457 0.00000 -0.00347 -0.01195 -0.01529 2.02928 D23 -0.97885 -0.00030 -0.01208 -0.02896 -0.04104 -1.01989 D24 -3.10275 -0.00027 -0.00967 -0.02634 -0.03606 -3.13880 D25 1.06073 -0.00039 -0.01109 -0.02924 -0.04044 1.02029 D26 -0.82796 -0.00013 -0.00568 -0.00786 -0.01358 -0.84153 D27 2.34401 -0.00023 -0.00227 -0.02045 -0.02270 2.32131 D28 -3.08115 -0.00020 -0.00515 -0.00870 -0.01392 -3.09507 D29 0.09081 -0.00031 -0.00173 -0.02129 -0.02304 0.06777 D30 1.11100 -0.00004 -0.00338 -0.00235 -0.00587 1.10513 D31 -2.00022 -0.00014 0.00003 -0.01494 -0.01500 -2.01521 D32 0.98951 -0.00012 -0.00793 -0.02373 -0.03161 0.95790 D33 3.00147 -0.00048 -0.01686 -0.03007 -0.04689 2.95458 D34 3.12965 -0.00008 -0.00844 -0.02045 -0.02888 3.10077 D35 -1.14158 -0.00044 -0.01737 -0.02678 -0.04415 -1.18573 D36 -1.03711 0.00000 -0.00894 -0.02134 -0.03021 -1.06732 D37 0.97485 -0.00036 -0.01787 -0.02767 -0.04549 0.92936 D38 -0.06071 -0.00015 0.00922 0.00917 0.01839 -0.04232 D39 3.04966 -0.00004 0.00572 0.02210 0.02777 3.07743 D40 3.06422 0.00012 0.00871 0.02092 0.02969 3.09391 D41 -0.10859 0.00023 0.00521 0.03385 0.03907 -0.06952 D42 3.13454 0.00013 0.00170 0.00481 0.00653 3.14107 D43 -0.02172 0.00015 -0.00192 0.00732 0.00542 -0.01630 D44 0.01119 -0.00016 0.00226 -0.00810 -0.00585 0.00534 D45 3.13811 -0.00014 -0.00136 -0.00558 -0.00696 3.13115 D46 -0.01261 -0.00012 0.00147 -0.00208 -0.00063 -0.01325 D47 3.10277 0.00025 -0.00566 0.01727 0.01159 3.11436 D48 -3.12001 -0.00024 0.00532 -0.01622 -0.01088 -3.13088 D49 -0.00462 0.00013 -0.00182 0.00314 0.00135 -0.00328 D50 -0.01493 0.00046 0.01439 0.03405 0.04845 0.03353 D51 -1.96841 0.00084 0.02371 0.03888 0.06257 -1.90584 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.142865 0.001800 NO RMS Displacement 0.025600 0.001200 NO Predicted change in Energy=-1.259976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592690 1.398533 -0.039764 2 6 0 0.192584 0.165887 -0.391026 3 1 0 1.042909 1.662414 0.909263 4 1 0 0.265316 -0.722397 0.218618 5 6 0 -0.378807 0.053170 -1.788654 6 1 0 -0.665369 -0.974403 -2.090195 7 6 0 0.375988 2.473081 -1.053405 8 1 0 0.699229 3.475457 -0.720952 9 6 0 -1.491327 1.088847 -1.941614 10 6 0 -1.046346 2.451747 -1.556697 11 16 0 1.388626 1.924833 -2.540026 12 8 0 0.681871 0.382672 -2.708806 13 6 0 -1.790155 3.556397 -1.658413 14 6 0 -2.710725 0.761215 -2.369579 15 1 0 -3.513676 1.477065 -2.485109 16 1 0 -2.995792 -0.243005 -2.650267 17 1 0 -1.441255 4.539986 -1.380622 18 1 0 -2.801309 3.559991 -2.039771 19 8 0 1.017845 2.792060 -3.649469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342716 0.000000 3 H 1.083043 2.157174 0.000000 4 H 2.161546 1.079817 2.601724 0.000000 5 C 2.410897 1.514119 3.448145 2.246228 0.000000 6 H 3.379025 2.218901 4.343705 2.502059 1.108581 7 C 1.493012 2.407390 2.225765 3.441130 2.639371 8 H 2.188374 3.364342 2.462284 4.323547 3.743554 9 C 2.838321 2.468144 3.857309 3.321596 1.527653 10 C 2.469167 2.849367 3.327010 3.866186 2.500517 11 S 2.676158 3.023675 3.476490 3.984943 2.681698 12 O 2.857222 2.378761 3.854675 3.156661 1.442321 13 C 3.599216 4.127116 4.266894 5.104536 3.779083 14 C 4.092280 3.563465 5.064853 4.213868 2.505323 15 H 4.779971 4.454294 5.684944 5.140871 3.512824 16 H 4.731445 3.929008 5.710690 4.369799 2.771048 17 H 3.975369 4.772994 4.437912 5.758700 4.628910 18 H 4.493457 4.816813 5.203423 5.730912 4.269586 19 O 3.892640 4.265594 4.696676 5.280133 3.593715 6 7 8 9 10 6 H 0.000000 7 C 3.747600 0.000000 8 H 4.851620 1.104431 0.000000 9 C 2.227394 2.488350 3.461858 0.000000 10 C 3.488305 1.508904 2.189403 1.484476 0.000000 11 S 3.581454 1.880441 2.487717 3.057958 2.678370 12 O 2.009823 2.683976 3.676573 2.410406 2.931751 13 C 4.688255 2.496354 2.661282 2.501661 1.335608 14 C 2.697018 3.767040 4.659706 1.333201 2.507754 15 H 3.778691 4.262782 4.985418 2.129787 2.810635 16 H 2.505892 4.614758 5.585911 2.130594 3.501132 17 H 5.613731 2.771558 2.479931 3.496796 2.132533 18 H 5.012535 3.499929 3.741684 2.798614 2.131070 19 O 4.410305 2.693191 3.024031 3.480467 2.959120 11 12 13 14 15 11 S 0.000000 12 O 1.704773 0.000000 13 C 3.680204 4.157737 0.000000 14 C 4.264708 3.430463 3.027581 0.000000 15 H 4.923015 4.341699 2.824460 1.081905 0.000000 16 H 4.892320 3.730966 4.107650 1.080975 1.803918 17 H 4.023863 4.853349 1.079975 4.107152 3.859573 18 H 4.525434 4.761880 1.080684 2.819596 2.245968 19 O 1.456168 2.608232 3.526100 4.434487 4.860003 16 17 18 19 16 H 0.000000 17 H 5.187060 0.000000 18 H 3.856592 1.801282 0.000000 19 O 5.130234 3.774929 4.215066 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 0.325833 -1.006154 1.694498 2 6 0 -0.189143 -1.911722 0.847366 3 1 0 0.629015 -1.206717 2.714713 4 1 0 -0.368679 -2.953974 1.065268 5 6 0 -0.503866 -1.385635 -0.537098 6 1 0 -0.885965 -2.147432 -1.246053 7 6 0 0.468936 0.382187 1.164296 8 1 0 0.877032 1.102085 1.895712 9 6 0 -1.394728 -0.152755 -0.395346 10 6 0 -0.822177 0.849205 0.538427 11 16 0 1.640409 0.206701 -0.296154 12 8 0 0.746167 -0.980207 -1.131517 13 6 0 -1.353909 2.047273 0.794831 14 6 0 -2.550289 -0.034296 -1.049618 15 1 0 -3.197226 0.828677 -0.964368 16 1 0 -2.931152 -0.782778 -1.730225 17 1 0 -0.913760 2.764439 1.471801 18 1 0 -2.264526 2.404836 0.335696 19 8 0 1.619428 1.474586 -1.012010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3654820 1.1202677 0.9613720 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 352.7751537188 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.003175 -0.001031 -0.015660 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323171976431E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810241 0.000117907 0.000100603 2 6 0.000346121 0.000066657 0.000355417 3 1 0.000136790 -0.000020220 -0.000064761 4 1 0.000010542 0.000134432 -0.000096550 5 6 -0.000806982 0.000114507 -0.000164941 6 1 -0.000184803 0.000021797 -0.000017980 7 6 0.001021213 -0.000206787 -0.000066070 8 1 0.000142402 0.000002050 0.000032889 9 6 0.000443352 -0.000168561 0.000197950 10 6 -0.000502924 -0.000083471 -0.000220132 11 16 -0.001349184 0.000057969 -0.000282820 12 8 0.000980859 0.000243471 0.000041368 13 6 -0.000061119 -0.000209871 0.000602695 14 6 0.000167458 0.000037513 -0.000305918 15 1 -0.000028162 0.000017265 0.000062264 16 1 -0.000013451 -0.000020779 0.000076418 17 1 0.000062343 -0.000014481 -0.000143870 18 1 0.000043875 -0.000002390 -0.000119172 19 8 0.000401910 -0.000087007 0.000012610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349184 RMS 0.000352302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504489 RMS 0.000152939 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.41D-04 DEPred=-1.26D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.1496D+00 4.9980D-01 Trust test= 1.12D+00 RLast= 1.67D-01 DXMaxT set to 6.84D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00462 0.01116 0.01269 0.01415 0.01782 Eigenvalues --- 0.01887 0.02090 0.02937 0.02976 0.02999 Eigenvalues --- 0.03166 0.04956 0.05186 0.05485 0.07290 Eigenvalues --- 0.07985 0.08343 0.10676 0.11649 0.12967 Eigenvalues --- 0.14522 0.15990 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.18137 0.20839 0.21671 Eigenvalues --- 0.24993 0.25023 0.27937 0.28943 0.29861 Eigenvalues --- 0.31189 0.31979 0.32828 0.33158 0.34420 Eigenvalues --- 0.35547 0.35804 0.35822 0.35901 0.36005 Eigenvalues --- 0.36019 0.37162 0.45175 0.52082 0.58170 Eigenvalues --- 0.58851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.49678059D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17022 -0.17022 Iteration 1 RMS(Cart)= 0.01297068 RMS(Int)= 0.00006050 Iteration 2 RMS(Cart)= 0.00007125 RMS(Int)= 0.00002998 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53736 -0.00021 0.00018 -0.00056 -0.00038 2.53699 R2 2.04666 0.00000 0.00002 -0.00008 -0.00006 2.04659 R3 2.82138 -0.00021 0.00014 -0.00111 -0.00098 2.82041 R4 2.04056 -0.00016 0.00000 -0.00056 -0.00056 2.04000 R5 2.86127 0.00028 0.00063 0.00086 0.00149 2.86276 R6 2.09491 0.00003 0.00012 0.00003 0.00015 2.09506 R7 2.88685 -0.00050 -0.00011 -0.00144 -0.00155 2.88530 R8 2.72559 0.00048 -0.00040 0.00072 0.00032 2.72591 R9 2.08707 0.00005 -0.00004 0.00003 -0.00002 2.08705 R10 2.85142 0.00028 0.00009 0.00058 0.00067 2.85208 R11 3.55352 -0.00024 0.00003 -0.00050 -0.00046 3.55305 R12 2.80525 -0.00015 0.00028 -0.00053 -0.00027 2.80499 R13 2.51939 -0.00007 0.00006 -0.00016 -0.00010 2.51929 R14 2.52393 -0.00024 -0.00001 -0.00045 -0.00046 2.52347 R15 3.22155 -0.00038 0.00049 -0.00121 -0.00071 3.22084 R16 2.75176 -0.00016 0.00036 -0.00092 -0.00056 2.75120 R17 2.04086 -0.00003 -0.00003 -0.00011 -0.00014 2.04072 R18 2.04220 0.00000 -0.00003 -0.00001 -0.00004 2.04216 R19 2.04450 0.00003 0.00003 0.00008 0.00011 2.04461 R20 2.04275 0.00000 -0.00001 -0.00001 -0.00002 2.04273 A1 2.18558 -0.00002 -0.00013 -0.00004 -0.00016 2.18542 A2 2.02624 0.00005 0.00028 0.00028 0.00052 2.02675 A3 2.07133 -0.00004 -0.00015 -0.00021 -0.00035 2.07098 A4 2.19866 0.00000 0.00024 -0.00009 0.00016 2.19883 A5 2.00675 -0.00001 -0.00041 0.00017 -0.00027 2.00648 A6 2.07753 0.00001 0.00016 -0.00013 0.00005 2.07758 A7 2.00163 0.00007 0.00003 0.00040 0.00043 2.00206 A8 1.89313 -0.00009 0.00018 0.00066 0.00086 1.89399 A9 1.86958 -0.00006 -0.00168 -0.00205 -0.00376 1.86581 A10 1.99646 -0.00005 0.00011 -0.00100 -0.00088 1.99558 A11 1.80115 0.00006 -0.00020 0.00107 0.00091 1.80206 A12 1.89315 0.00007 0.00150 0.00085 0.00233 1.89547 A13 1.98927 -0.00007 -0.00013 -0.00060 -0.00073 1.98854 A14 1.93167 -0.00022 -0.00046 -0.00391 -0.00435 1.92732 A15 1.82217 0.00026 0.00182 0.00333 0.00512 1.82729 A16 1.97047 0.00017 0.00076 0.00147 0.00223 1.97270 A17 1.92301 -0.00001 -0.00087 -0.00011 -0.00094 1.92207 A18 1.81296 -0.00012 -0.00116 0.00008 -0.00109 1.81187 A19 1.95861 0.00009 0.00036 0.00130 0.00159 1.96020 A20 2.13132 -0.00006 -0.00030 -0.00070 -0.00096 2.13035 A21 2.19324 -0.00002 -0.00004 -0.00061 -0.00062 2.19263 A22 1.96278 -0.00002 -0.00029 -0.00044 -0.00081 1.96197 A23 2.13965 -0.00003 0.00018 0.00012 0.00034 2.13998 A24 2.18054 0.00005 0.00015 0.00031 0.00049 2.18103 A25 1.68984 0.00016 -0.00019 0.00145 0.00112 1.69096 A26 1.86667 0.00050 -0.00160 0.00329 0.00171 1.86838 A27 1.93666 0.00012 -0.00193 0.00228 0.00037 1.93702 A28 2.03574 -0.00011 0.00013 -0.00147 -0.00152 2.03422 A29 2.15766 -0.00002 -0.00001 -0.00018 -0.00021 2.15746 A30 2.15400 -0.00001 0.00000 -0.00013 -0.00015 2.15385 A31 1.97145 0.00003 0.00005 0.00018 0.00021 1.97166 A32 2.15375 -0.00001 -0.00007 -0.00011 -0.00019 2.15356 A33 2.15658 0.00000 0.00004 0.00001 0.00005 2.15663 A34 1.97276 0.00002 0.00003 0.00015 0.00018 1.97294 D1 -0.00115 0.00006 0.00075 0.00197 0.00272 0.00157 D2 -3.11854 0.00008 0.00106 0.00406 0.00514 -3.11340 D3 -3.13270 -0.00012 0.00115 -0.00007 0.00107 -3.13164 D4 0.03309 -0.00009 0.00146 0.00202 0.00348 0.03657 D5 3.12173 0.00007 0.00033 0.00050 0.00084 3.12258 D6 0.87832 0.00009 -0.00021 0.00238 0.00216 0.88048 D7 -1.06241 0.00019 0.00039 0.00225 0.00269 -1.05972 D8 -0.01051 -0.00009 0.00070 -0.00140 -0.00070 -0.01121 D9 -2.25393 -0.00007 0.00016 0.00048 0.00062 -2.25331 D10 2.08853 0.00003 0.00076 0.00035 0.00114 2.08967 D11 3.09588 0.00002 -0.00096 0.00076 -0.00021 3.09568 D12 -0.93155 -0.00006 -0.00062 0.00030 -0.00032 -0.93187 D13 1.10865 -0.00005 0.00034 0.00055 0.00085 1.10950 D14 -0.02331 0.00004 -0.00067 0.00269 0.00202 -0.02129 D15 2.23245 -0.00004 -0.00033 0.00223 0.00191 2.23436 D16 -2.01054 -0.00003 0.00063 0.00248 0.00308 -2.00746 D17 0.90754 -0.00006 -0.00184 -0.00992 -0.01175 0.89579 D18 -2.22891 -0.00005 -0.00369 -0.00890 -0.01260 -2.24151 D19 -3.11701 -0.00007 -0.00155 -0.00961 -0.01114 -3.12815 D20 0.02973 -0.00006 -0.00340 -0.00860 -0.01199 0.01774 D21 -1.11745 0.00002 -0.00076 -0.00830 -0.00901 -1.12646 D22 2.02928 0.00003 -0.00260 -0.00729 -0.00985 2.01943 D23 -1.01989 -0.00013 -0.00699 -0.01041 -0.01738 -1.03727 D24 -3.13880 -0.00022 -0.00614 -0.01045 -0.01658 3.12780 D25 1.02029 -0.00023 -0.00688 -0.01028 -0.01717 1.00312 D26 -0.84153 -0.00021 -0.00231 -0.01190 -0.01421 -0.85574 D27 2.32131 -0.00019 -0.00386 -0.01140 -0.01525 2.30606 D28 -3.09507 -0.00006 -0.00237 -0.00897 -0.01135 -3.10642 D29 0.06777 -0.00005 -0.00392 -0.00847 -0.01240 0.05538 D30 1.10513 -0.00006 -0.00100 -0.00965 -0.01069 1.09444 D31 -2.01521 -0.00004 -0.00255 -0.00916 -0.01174 -2.02695 D32 0.95790 -0.00027 -0.00538 -0.00940 -0.01478 0.94312 D33 2.95458 0.00006 -0.00798 -0.00548 -0.01348 2.94110 D34 3.10077 -0.00021 -0.00492 -0.00817 -0.01308 3.08769 D35 -1.18573 0.00013 -0.00752 -0.00426 -0.01178 -1.19751 D36 -1.06732 -0.00008 -0.00514 -0.00644 -0.01156 -1.07888 D37 0.92936 0.00025 -0.00774 -0.00253 -0.01026 0.91910 D38 -0.04232 0.00012 0.00313 0.01467 0.01781 -0.02451 D39 3.07743 0.00010 0.00473 0.01416 0.01888 3.09631 D40 3.09391 0.00011 0.00505 0.01361 0.01868 3.11260 D41 -0.06952 0.00009 0.00665 0.01310 0.01976 -0.04976 D42 3.14107 -0.00006 0.00111 -0.00210 -0.00098 3.14009 D43 -0.01630 0.00007 0.00092 0.00154 0.00247 -0.01384 D44 0.00534 -0.00005 -0.00100 -0.00094 -0.00195 0.00339 D45 3.13115 0.00007 -0.00118 0.00269 0.00150 3.13265 D46 -0.01325 0.00012 -0.00011 0.00608 0.00597 -0.00728 D47 3.11436 -0.00012 0.00197 -0.00585 -0.00389 3.11047 D48 -3.13088 0.00014 -0.00185 0.00665 0.00480 -3.12608 D49 -0.00328 -0.00010 0.00023 -0.00529 -0.00505 -0.00833 D50 0.03353 0.00035 0.00825 0.01346 0.02170 0.05522 D51 -1.90584 -0.00032 0.01065 0.00853 0.01919 -1.88666 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.043984 0.001800 NO RMS Displacement 0.012978 0.001200 NO Predicted change in Energy=-2.165991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594446 1.403102 -0.039954 2 6 0 0.190109 0.170233 -0.384760 3 1 0 1.048280 1.669600 0.906579 4 1 0 0.260187 -0.715084 0.228971 5 6 0 -0.379728 0.052102 -1.783431 6 1 0 -0.669904 -0.975890 -2.080343 7 6 0 0.379767 2.473700 -1.057437 8 1 0 0.707748 3.475949 -0.729304 9 6 0 -1.487729 1.090120 -1.944900 10 6 0 -1.045835 2.451724 -1.552451 11 16 0 1.381615 1.921456 -2.549569 12 8 0 0.687582 0.372008 -2.699556 13 6 0 -1.794290 3.554137 -1.640185 14 6 0 -2.702734 0.765301 -2.387102 15 1 0 -3.503677 1.482532 -2.508384 16 1 0 -2.986645 -0.238112 -2.671776 17 1 0 -1.445516 4.537287 -1.360973 18 1 0 -2.806481 3.557527 -2.018719 19 8 0 0.995101 2.775861 -3.663194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342515 0.000000 3 H 1.083010 2.156877 0.000000 4 H 2.161195 1.079520 2.601338 0.000000 5 C 2.411209 1.514909 3.448429 2.246737 0.000000 6 H 3.379552 2.219959 4.344247 2.503202 1.108660 7 C 1.492494 2.407162 2.225050 3.440566 2.639704 8 H 2.187403 3.363691 2.460685 4.322425 3.743864 9 C 2.839406 2.468879 3.859802 3.322602 1.526833 10 C 2.465314 2.845393 3.323231 3.861066 2.501047 11 S 2.680764 3.028674 3.481309 3.991144 2.680258 12 O 2.853999 2.376230 3.849423 3.152888 1.442489 13 C 3.590787 4.118827 4.256488 5.093218 3.779650 14 C 4.097230 3.568195 5.073085 4.220696 2.503882 15 H 4.784775 4.458247 5.693618 5.146776 3.511516 16 H 4.737540 3.935601 5.720543 4.379926 2.769368 17 H 3.966062 4.764391 4.425431 5.746716 4.629391 18 H 4.485907 4.808652 5.194306 5.719420 4.269952 19 O 3.895235 4.264439 4.702071 5.279748 3.583647 6 7 8 9 10 6 H 0.000000 7 C 3.748042 0.000000 8 H 4.852020 1.104421 0.000000 9 C 2.226113 2.487855 3.462654 0.000000 10 C 3.488342 1.509258 2.191269 1.484335 0.000000 11 S 3.580994 1.880195 2.486747 3.047930 2.677301 12 O 2.010727 2.684849 3.676513 2.411880 2.940374 13 C 4.688191 2.496690 2.663834 2.501642 1.335364 14 C 2.694113 3.766755 4.661255 1.333150 2.507186 15 H 3.775888 4.262487 4.987479 2.129683 2.809650 16 H 2.502279 4.614406 5.587127 2.130563 3.500693 17 H 5.613750 2.771674 2.482336 3.496529 2.132131 18 H 5.012049 3.500131 3.744203 2.798688 2.130747 19 O 4.399238 2.694421 3.029918 3.458136 2.953934 11 12 13 14 15 11 S 0.000000 12 O 1.704396 0.000000 13 C 3.684970 4.172278 0.000000 14 C 4.247940 3.427323 3.026675 0.000000 15 H 4.905143 4.340099 2.822645 1.081961 0.000000 16 H 4.874461 3.724642 4.106951 1.080964 1.804061 17 H 4.030881 4.867387 1.079901 4.106266 3.857994 18 H 4.527547 4.776981 1.080662 2.818332 2.243092 19 O 1.455871 2.608002 3.532561 4.398267 4.821338 16 17 18 19 16 H 0.000000 17 H 5.186302 0.000000 18 H 3.855622 1.801329 0.000000 19 O 5.091291 3.789387 4.215131 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 0.337402 -1.001332 1.697312 2 6 0 -0.166029 -1.913594 0.850741 3 1 0 0.643388 -1.197804 2.717451 4 1 0 -0.334267 -2.957232 1.069554 5 6 0 -0.481423 -1.393042 -0.536522 6 1 0 -0.853771 -2.159643 -1.245611 7 6 0 0.464739 0.387859 1.166771 8 1 0 0.864555 1.112045 1.898514 9 6 0 -1.384417 -0.169275 -0.401556 10 6 0 -0.835083 0.834901 0.543492 11 16 0 1.634890 0.234092 -0.296866 12 8 0 0.769521 -0.979354 -1.123698 13 6 0 -1.392652 2.018155 0.812237 14 6 0 -2.531463 -0.058829 -1.071910 15 1 0 -3.188027 0.797388 -0.991559 16 1 0 -2.896503 -0.808854 -1.759435 17 1 0 -0.966340 2.738809 1.494221 18 1 0 -2.307924 2.362757 0.352502 19 8 0 1.582255 1.496605 -1.019949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3608240 1.1219940 0.9658433 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 352.8478144795 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000599 0.001093 -0.007568 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323430120919E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.000265575 0.000020012 0.000222452 2 6 0.000099312 -0.000208739 -0.000081777 3 1 0.000056876 -0.000010212 0.000031107 4 1 0.000008684 0.000018850 -0.000048939 5 6 -0.000324916 -0.000304176 0.000440292 6 1 -0.000071559 0.000034588 0.000054508 7 6 0.000543310 -0.000007639 -0.000286957 8 1 0.000008021 0.000049474 -0.000044500 9 6 0.000219803 -0.000056654 0.000205039 10 6 -0.000246247 0.000029239 -0.000290439 11 16 -0.000681313 -0.000418362 0.000016283 12 8 0.000607908 0.000628583 -0.000108503 13 6 0.000074111 0.000079410 -0.000096619 14 6 -0.000122863 0.000007057 -0.000101539 15 1 -0.000014481 0.000020440 -0.000037025 16 1 -0.000001338 -0.000021541 -0.000032025 17 1 -0.000040454 -0.000009109 0.000110683 18 1 -0.000074306 -0.000011722 0.000127012 19 8 0.000225027 0.000160501 -0.000079053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681313 RMS 0.000221431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468587 RMS 0.000102088 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.58D-05 DEPred=-2.17D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 1.1496D+00 2.3377D-01 Trust test= 1.19D+00 RLast= 7.79D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00331 0.01140 0.01350 0.01456 0.01782 Eigenvalues --- 0.01903 0.02062 0.02937 0.02976 0.03018 Eigenvalues --- 0.03616 0.04961 0.05211 0.05414 0.07030 Eigenvalues --- 0.07998 0.08223 0.10527 0.11555 0.12816 Eigenvalues --- 0.14306 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.18272 0.20828 0.21671 Eigenvalues --- 0.25011 0.25025 0.27869 0.29607 0.29771 Eigenvalues --- 0.31649 0.32033 0.32833 0.33140 0.34482 Eigenvalues --- 0.35559 0.35803 0.35825 0.35905 0.36007 Eigenvalues --- 0.36019 0.36909 0.44945 0.52247 0.58237 Eigenvalues --- 0.59072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.04194599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19190 -0.14978 -0.04212 Iteration 1 RMS(Cart)= 0.00893250 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00003425 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53699 0.00007 -0.00003 0.00012 0.00009 2.53708 R2 2.04659 0.00005 -0.00001 0.00011 0.00011 2.04670 R3 2.82041 0.00022 -0.00015 0.00049 0.00034 2.82074 R4 2.04000 -0.00004 -0.00011 -0.00019 -0.00030 2.03970 R5 2.86276 -0.00012 0.00044 -0.00030 0.00015 2.86291 R6 2.09506 -0.00003 0.00006 -0.00013 -0.00007 2.09499 R7 2.88530 0.00001 -0.00032 0.00002 -0.00031 2.88499 R8 2.72591 0.00047 -0.00004 0.00125 0.00121 2.72712 R9 2.08705 0.00003 -0.00001 0.00005 0.00003 2.08708 R10 2.85208 0.00024 0.00015 0.00079 0.00094 2.85303 R11 3.55305 -0.00017 -0.00008 -0.00108 -0.00116 3.55190 R12 2.80499 0.00004 0.00002 0.00003 0.00004 2.80503 R13 2.51929 0.00018 0.00000 0.00032 0.00031 2.51960 R14 2.52347 0.00006 -0.00009 0.00009 0.00000 2.52347 R15 3.22084 -0.00042 -0.00002 -0.00144 -0.00145 3.21940 R16 2.75120 0.00009 -0.00002 -0.00005 -0.00007 2.75113 R17 2.04072 0.00001 -0.00004 0.00001 -0.00002 2.04069 R18 2.04216 0.00003 -0.00002 0.00007 0.00006 2.04221 R19 2.04461 0.00003 0.00003 0.00009 0.00012 2.04473 R20 2.04273 0.00003 -0.00001 0.00008 0.00007 2.04280 A1 2.18542 -0.00002 -0.00006 -0.00013 -0.00019 2.18524 A2 2.02675 0.00002 0.00017 0.00010 0.00025 2.02701 A3 2.07098 0.00001 -0.00010 0.00004 -0.00006 2.07092 A4 2.19883 0.00005 0.00009 0.00023 0.00033 2.19916 A5 2.00648 -0.00006 -0.00015 -0.00008 -0.00024 2.00623 A6 2.07758 0.00001 0.00005 -0.00013 -0.00008 2.07750 A7 2.00206 -0.00005 0.00009 -0.00003 0.00006 2.00212 A8 1.89399 0.00011 0.00021 0.00091 0.00112 1.89511 A9 1.86581 -0.00005 -0.00114 -0.00080 -0.00195 1.86387 A10 1.99558 -0.00003 -0.00014 -0.00033 -0.00047 1.99511 A11 1.80206 0.00013 0.00013 0.00093 0.00107 1.80313 A12 1.89547 -0.00012 0.00082 -0.00082 -0.00001 1.89546 A13 1.98854 0.00000 -0.00017 0.00012 -0.00005 1.98849 A14 1.92732 -0.00007 -0.00095 -0.00162 -0.00256 1.92476 A15 1.82729 0.00007 0.00143 0.00090 0.00232 1.82962 A16 1.97270 0.00001 0.00061 0.00000 0.00061 1.97331 A17 1.92207 -0.00003 -0.00040 -0.00022 -0.00060 1.92147 A18 1.81187 0.00002 -0.00050 0.00098 0.00048 1.81235 A19 1.96020 0.00004 0.00039 0.00046 0.00082 1.96102 A20 2.13035 0.00002 -0.00026 -0.00006 -0.00030 2.13005 A21 2.19263 -0.00005 -0.00013 -0.00039 -0.00051 2.19212 A22 1.96197 -0.00009 -0.00023 -0.00045 -0.00072 1.96126 A23 2.13998 -0.00003 0.00011 0.00000 0.00012 2.14011 A24 2.18103 0.00011 0.00013 0.00054 0.00069 2.18172 A25 1.69096 0.00005 0.00017 0.00029 0.00040 1.69137 A26 1.86838 0.00015 -0.00007 0.00125 0.00119 1.86957 A27 1.93702 0.00016 -0.00041 0.00231 0.00191 1.93894 A28 2.03422 0.00007 -0.00026 0.00019 -0.00014 2.03408 A29 2.15746 0.00000 -0.00004 0.00001 -0.00004 2.15741 A30 2.15385 0.00001 -0.00003 0.00012 0.00009 2.15394 A31 1.97166 -0.00001 0.00005 -0.00002 0.00003 1.97169 A32 2.15356 0.00001 -0.00005 0.00002 -0.00004 2.15353 A33 2.15663 0.00000 0.00002 -0.00001 0.00001 2.15663 A34 1.97294 -0.00001 0.00004 -0.00003 0.00001 1.97295 D1 0.00157 0.00000 0.00071 0.00085 0.00156 0.00313 D2 -3.11340 0.00000 0.00125 0.00012 0.00138 -3.11203 D3 -3.13164 -0.00009 0.00049 -0.00048 0.00001 -3.13163 D4 0.03657 -0.00009 0.00103 -0.00120 -0.00017 0.03640 D5 3.12258 0.00005 0.00024 0.00091 0.00116 3.12374 D6 0.88048 0.00009 0.00036 0.00221 0.00257 0.88305 D7 -1.05972 0.00006 0.00061 0.00132 0.00195 -1.05777 D8 -0.01121 -0.00004 0.00004 -0.00032 -0.00028 -0.01149 D9 -2.25331 0.00000 0.00016 0.00098 0.00113 -2.25218 D10 2.08967 -0.00003 0.00041 0.00008 0.00050 2.09018 D11 3.09568 0.00001 -0.00028 0.00109 0.00081 3.09648 D12 -0.93187 0.00002 -0.00022 0.00140 0.00119 -0.93068 D13 1.10950 -0.00009 0.00025 0.00048 0.00071 1.11021 D14 -0.02129 0.00001 0.00022 0.00041 0.00064 -0.02065 D15 2.23436 0.00002 0.00028 0.00073 0.00102 2.23537 D16 -2.00746 -0.00009 0.00075 -0.00019 0.00054 -2.00692 D17 0.89579 0.00002 -0.00271 -0.00340 -0.00611 0.88967 D18 -2.24151 -0.00001 -0.00333 -0.00619 -0.00952 -2.25103 D19 -3.12815 0.00002 -0.00252 -0.00293 -0.00544 -3.13359 D20 0.01774 -0.00001 -0.00314 -0.00572 -0.00886 0.00888 D21 -1.12646 0.00008 -0.00192 -0.00250 -0.00440 -1.13086 D22 2.01943 0.00005 -0.00253 -0.00529 -0.00781 2.01162 D23 -1.03727 -0.00008 -0.00506 -0.00171 -0.00677 -1.04403 D24 3.12780 -0.00006 -0.00470 -0.00177 -0.00647 3.12133 D25 1.00312 -0.00003 -0.00500 -0.00149 -0.00650 0.99662 D26 -0.85574 -0.00004 -0.00330 -0.00415 -0.00744 -0.86318 D27 2.30606 -0.00009 -0.00388 -0.00913 -0.01300 2.29306 D28 -3.10642 0.00000 -0.00276 -0.00294 -0.00571 -3.11213 D29 0.05538 -0.00005 -0.00335 -0.00792 -0.01127 0.04411 D30 1.09444 0.00002 -0.00230 -0.00329 -0.00560 1.08883 D31 -2.02695 -0.00003 -0.00288 -0.00827 -0.01116 -2.03812 D32 0.94312 -0.00011 -0.00417 -0.00176 -0.00593 0.93719 D33 2.94110 0.00013 -0.00456 0.00119 -0.00338 2.93773 D34 3.08769 -0.00008 -0.00373 -0.00119 -0.00491 3.08279 D35 -1.19751 0.00016 -0.00412 0.00177 -0.00236 -1.19987 D36 -1.07888 -0.00007 -0.00349 -0.00073 -0.00421 -1.08309 D37 0.91910 0.00017 -0.00388 0.00222 -0.00166 0.91744 D38 -0.02451 0.00009 0.00419 0.00502 0.00921 -0.01530 D39 3.09631 0.00014 0.00479 0.01013 0.01492 3.11123 D40 3.11260 0.00012 0.00484 0.00793 0.01277 3.12537 D41 -0.04976 0.00017 0.00544 0.01304 0.01848 -0.03128 D42 3.14009 0.00005 0.00009 0.00292 0.00301 -3.14008 D43 -0.01384 -0.00001 0.00070 0.00066 0.00136 -0.01247 D44 0.00339 0.00001 -0.00062 -0.00026 -0.00088 0.00252 D45 3.13265 -0.00004 0.00000 -0.00251 -0.00252 3.13013 D46 -0.00728 -0.00007 0.00112 0.00023 0.00135 -0.00593 D47 3.11047 0.00015 -0.00026 0.00622 0.00596 3.11644 D48 -3.12608 -0.00013 0.00046 -0.00538 -0.00491 -3.13099 D49 -0.00833 0.00010 -0.00091 0.00062 -0.00030 -0.00862 D50 0.05522 0.00004 0.00620 0.00200 0.00820 0.06342 D51 -1.88666 -0.00019 0.00632 -0.00017 0.00616 -1.88050 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.037348 0.001800 NO RMS Displacement 0.008934 0.001200 NO Predicted change in Energy=-7.702057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595344 1.406764 -0.040759 2 6 0 0.189218 0.173133 -0.380902 3 1 0 1.050788 1.675758 0.904360 4 1 0 0.257838 -0.710006 0.235847 5 6 0 -0.380939 0.050914 -1.779174 6 1 0 -0.673427 -0.977499 -2.072193 7 6 0 0.382368 2.474179 -1.062199 8 1 0 0.712962 3.476871 -0.738009 9 6 0 -1.486395 1.090496 -1.946368 10 6 0 -1.045413 2.451985 -1.552419 11 16 0 1.379070 1.917071 -2.555198 12 8 0 0.689241 0.365616 -2.694764 13 6 0 -1.797372 3.552840 -1.629051 14 6 0 -2.698587 0.767668 -2.398148 15 1 0 -3.497180 1.486418 -2.526304 16 1 0 -2.981701 -0.235150 -2.685844 17 1 0 -1.450024 4.535005 -1.344694 18 1 0 -2.812783 3.555350 -1.998955 19 8 0 0.989287 2.766138 -3.671716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342565 0.000000 3 H 1.083068 2.156868 0.000000 4 H 2.161281 1.079362 2.601451 0.000000 5 C 2.411129 1.514985 3.448378 2.246630 0.000000 6 H 3.379529 2.220040 4.344256 2.503170 1.108623 7 C 1.492673 2.407548 2.225222 3.440853 2.639868 8 H 2.187541 3.364003 2.460794 4.322670 3.744038 9 C 2.839896 2.469802 3.860891 3.323586 1.526669 10 C 2.463673 2.844280 3.321497 3.859345 2.501616 11 S 2.682731 3.030616 3.483466 3.993574 2.679998 12 O 2.852464 2.375085 3.847191 3.151436 1.443131 13 C 3.585164 4.114224 4.248955 5.086609 3.780516 14 C 4.100696 3.572418 5.078286 4.226334 2.503669 15 H 4.788844 4.462846 5.699939 5.153050 3.511386 16 H 4.742110 3.941343 5.727312 4.388210 2.769088 17 H 3.958494 4.758355 4.414476 5.738035 4.630204 18 H 4.479540 4.803072 5.185488 5.711070 4.271210 19 O 3.897042 4.265353 4.704591 5.280875 3.582132 6 7 8 9 10 6 H 0.000000 7 C 3.748183 0.000000 8 H 4.852169 1.104438 0.000000 9 C 2.225613 2.487692 3.462960 0.000000 10 C 3.488538 1.509757 2.192154 1.484356 0.000000 11 S 3.581142 1.879583 2.485730 3.043812 2.677651 12 O 2.012068 2.684302 3.675509 2.412248 2.943962 13 C 4.688667 2.497218 2.664865 2.502106 1.335364 14 C 2.693163 3.766858 4.662028 1.333316 2.507023 15 H 3.775008 4.262648 4.988506 2.129867 2.809258 16 H 2.501155 4.614504 5.587817 2.130752 3.500651 17 H 5.614274 2.772087 2.483188 3.496853 2.132096 18 H 5.012876 3.500776 3.745266 2.799567 2.130823 19 O 4.397489 2.695027 3.031194 3.451608 2.954677 11 12 13 14 15 11 S 0.000000 12 O 1.703631 0.000000 13 C 3.690972 4.180597 0.000000 14 C 4.239467 3.424472 3.026694 0.000000 15 H 4.895315 4.337130 2.822146 1.082024 0.000000 16 H 4.864715 3.719787 4.107106 1.081003 1.804154 17 H 4.040133 4.876777 1.079888 4.106276 3.857581 18 H 4.534864 4.787768 1.080692 2.818433 2.242091 19 O 1.455836 2.609017 3.543565 4.383637 4.803960 16 17 18 19 16 H 0.000000 17 H 5.186435 0.000000 18 H 3.855936 1.801359 0.000000 19 O 5.074290 3.807120 4.228087 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 0.342079 -0.995277 1.700369 2 6 0 -0.153446 -1.913231 0.855207 3 1 0 0.648398 -1.187396 2.721297 4 1 0 -0.315296 -2.957261 1.076178 5 6 0 -0.469428 -1.398183 -0.534059 6 1 0 -0.835897 -2.168777 -1.241823 7 6 0 0.461450 0.393555 1.166543 8 1 0 0.855972 1.121932 1.897023 9 6 0 -1.379444 -0.179127 -0.405639 10 6 0 -0.843002 0.828498 0.543168 11 16 0 1.632333 0.247589 -0.296522 12 8 0 0.781984 -0.979017 -1.117923 13 6 0 -1.417099 2.001967 0.819900 14 6 0 -2.520343 -0.073083 -1.087427 15 1 0 -3.180636 0.780975 -1.014118 16 1 0 -2.875290 -0.824173 -1.779124 17 1 0 -1.001667 2.723189 1.507951 18 1 0 -2.338510 2.335784 0.364420 19 8 0 1.568140 1.506966 -1.024055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3586637 1.1215970 0.9676301 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 352.8424870341 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000251 0.001112 -0.004115 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323527000033E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000001234 -0.000008728 0.000101263 2 6 -0.000074825 -0.000063044 -0.000157901 3 1 0.000000011 0.000004622 0.000014892 4 1 0.000036860 -0.000025235 -0.000003206 5 6 -0.000070548 -0.000277680 0.000504171 6 1 0.000017900 0.000055426 0.000025207 7 6 0.000125440 0.000002595 -0.000286317 8 1 -0.000049359 0.000041385 -0.000046057 9 6 0.000060869 0.000013400 -0.000128326 10 6 -0.000133995 0.000040809 0.000030768 11 16 -0.000215321 -0.000464993 0.000043751 12 8 0.000175989 0.000517832 -0.000114181 13 6 0.000031504 -0.000031917 0.000089367 14 6 0.000026492 0.000059838 -0.000104199 15 1 -0.000001950 -0.000001568 0.000005127 16 1 -0.000008874 -0.000017879 0.000028401 17 1 0.000003595 0.000004262 -0.000009854 18 1 -0.000006324 0.000002939 0.000014707 19 8 0.000081301 0.000147936 -0.000007613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517832 RMS 0.000142919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334035 RMS 0.000061716 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -9.69D-06 DEPred=-7.70D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-02 DXNew= 1.1496D+00 1.3861D-01 Trust test= 1.26D+00 RLast= 4.62D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00261 0.01135 0.01238 0.01382 0.01780 Eigenvalues --- 0.02011 0.02095 0.02934 0.02976 0.03037 Eigenvalues --- 0.03830 0.04972 0.05219 0.05351 0.06952 Eigenvalues --- 0.08011 0.08225 0.10418 0.11729 0.12402 Eigenvalues --- 0.14582 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.17896 0.21247 0.21673 Eigenvalues --- 0.24959 0.25029 0.27968 0.29560 0.30331 Eigenvalues --- 0.31186 0.32114 0.32887 0.33132 0.34437 Eigenvalues --- 0.35568 0.35807 0.35818 0.35904 0.36014 Eigenvalues --- 0.36037 0.36055 0.44946 0.52332 0.58258 Eigenvalues --- 0.59207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.22654035D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55834 -0.50207 -0.15020 0.09394 Iteration 1 RMS(Cart)= 0.00671188 RMS(Int)= 0.00001691 Iteration 2 RMS(Cart)= 0.00001885 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53708 0.00003 -0.00007 0.00026 0.00020 2.53728 R2 2.04670 0.00001 0.00004 0.00004 0.00008 2.04678 R3 2.82074 0.00012 0.00006 0.00025 0.00031 2.82106 R4 2.03970 0.00002 -0.00020 0.00015 -0.00004 2.03966 R5 2.86291 -0.00018 -0.00018 -0.00005 -0.00023 2.86268 R6 2.09499 -0.00006 -0.00010 -0.00019 -0.00028 2.09471 R7 2.88499 0.00006 -0.00020 0.00012 -0.00008 2.88490 R8 2.72712 0.00020 0.00091 0.00018 0.00109 2.72822 R9 2.08708 0.00001 0.00004 0.00001 0.00005 2.08713 R10 2.85303 0.00000 0.00051 -0.00007 0.00044 2.85347 R11 3.55190 -0.00008 -0.00069 -0.00045 -0.00114 3.55075 R12 2.80503 0.00000 -0.00015 0.00012 -0.00002 2.80500 R13 2.51960 0.00000 0.00013 -0.00006 0.00007 2.51967 R14 2.52347 -0.00004 -0.00002 -0.00013 -0.00016 2.52332 R15 3.21940 -0.00033 -0.00112 -0.00082 -0.00195 3.21745 R16 2.75113 0.00007 -0.00027 0.00034 0.00007 2.75120 R17 2.04069 0.00000 0.00000 -0.00001 -0.00001 2.04068 R18 2.04221 0.00000 0.00005 -0.00003 0.00001 2.04222 R19 2.04473 0.00000 0.00006 -0.00001 0.00004 2.04477 R20 2.04280 0.00001 0.00005 0.00002 0.00006 2.04286 A1 2.18524 0.00000 -0.00004 0.00016 0.00011 2.18534 A2 2.02701 0.00000 0.00002 -0.00025 -0.00022 2.02679 A3 2.07092 0.00000 0.00003 0.00009 0.00012 2.07104 A4 2.19916 0.00002 0.00006 -0.00005 0.00001 2.19917 A5 2.00623 -0.00005 0.00007 0.00001 0.00009 2.00633 A6 2.07750 0.00002 -0.00013 0.00001 -0.00012 2.07738 A7 2.00212 -0.00003 0.00004 0.00025 0.00029 2.00241 A8 1.89511 0.00010 0.00057 0.00112 0.00168 1.89678 A9 1.86387 0.00001 -0.00037 -0.00005 -0.00041 1.86346 A10 1.99511 -0.00001 -0.00037 0.00034 -0.00003 1.99508 A11 1.80313 0.00006 0.00075 -0.00036 0.00038 1.80351 A12 1.89546 -0.00015 -0.00070 -0.00157 -0.00226 1.89320 A13 1.98849 0.00001 0.00001 0.00036 0.00036 1.98885 A14 1.92476 0.00000 -0.00143 -0.00050 -0.00194 1.92281 A15 1.82962 0.00000 0.00058 0.00005 0.00066 1.83027 A16 1.97331 -0.00003 0.00005 -0.00045 -0.00040 1.97292 A17 1.92147 -0.00001 0.00009 -0.00035 -0.00028 1.92118 A18 1.81235 0.00004 0.00085 0.00099 0.00185 1.81419 A19 1.96102 0.00000 0.00035 -0.00004 0.00032 1.96134 A20 2.13005 0.00003 -0.00006 0.00009 0.00003 2.13007 A21 2.19212 -0.00003 -0.00030 -0.00005 -0.00034 2.19177 A22 1.96126 -0.00005 -0.00028 -0.00007 -0.00035 1.96091 A23 2.14011 -0.00003 -0.00001 -0.00021 -0.00023 2.13988 A24 2.18172 0.00008 0.00033 0.00029 0.00061 2.18233 A25 1.69137 -0.00001 0.00039 -0.00016 0.00029 1.69166 A26 1.86957 -0.00005 0.00164 -0.00133 0.00030 1.86987 A27 1.93894 0.00011 0.00215 0.00042 0.00256 1.94150 A28 2.03408 0.00009 -0.00023 0.00046 0.00031 2.03439 A29 2.15741 0.00000 -0.00003 -0.00003 -0.00006 2.15736 A30 2.15394 0.00001 0.00004 0.00003 0.00007 2.15401 A31 1.97169 0.00000 0.00000 -0.00001 -0.00001 1.97168 A32 2.15353 0.00000 0.00001 0.00000 0.00001 2.15353 A33 2.15663 -0.00001 -0.00002 -0.00003 -0.00004 2.15659 A34 1.97295 0.00000 0.00000 0.00005 0.00005 1.97300 D1 0.00313 -0.00002 0.00061 -0.00082 -0.00021 0.00292 D2 -3.11203 -0.00001 0.00047 0.00026 0.00072 -3.11131 D3 -3.13163 -0.00005 -0.00057 -0.00065 -0.00121 -3.13285 D4 0.03640 -0.00003 -0.00071 0.00042 -0.00029 0.03611 D5 3.12374 0.00001 0.00052 -0.00027 0.00024 3.12398 D6 0.88305 0.00005 0.00167 0.00049 0.00215 0.88520 D7 -1.05777 0.00000 0.00102 -0.00046 0.00054 -1.05724 D8 -0.01149 -0.00002 -0.00058 -0.00011 -0.00069 -0.01219 D9 -2.25218 0.00002 0.00058 0.00064 0.00122 -2.25097 D10 2.09018 -0.00002 -0.00007 -0.00031 -0.00040 2.08978 D11 3.09648 -0.00002 0.00097 -0.00104 -0.00006 3.09643 D12 -0.93068 0.00004 0.00099 0.00060 0.00160 -0.92908 D13 1.11021 -0.00008 0.00025 -0.00069 -0.00041 1.10979 D14 -0.02065 0.00000 0.00084 -0.00004 0.00080 -0.01985 D15 2.23537 0.00005 0.00086 0.00160 0.00245 2.23783 D16 -2.00692 -0.00006 0.00012 0.00030 0.00044 -2.00648 D17 0.88967 -0.00002 -0.00306 -0.00340 -0.00647 0.88321 D18 -2.25103 -0.00001 -0.00399 -0.00446 -0.00845 -2.25948 D19 -3.13359 0.00002 -0.00281 -0.00182 -0.00465 -3.13824 D20 0.00888 0.00003 -0.00374 -0.00288 -0.00663 0.00226 D21 -1.13086 -0.00001 -0.00255 -0.00310 -0.00567 -1.13653 D22 2.01162 0.00000 -0.00348 -0.00415 -0.00765 2.00397 D23 -1.04403 0.00001 -0.00090 0.00015 -0.00075 -1.04479 D24 3.12133 0.00001 -0.00116 0.00007 -0.00109 3.12024 D25 0.99662 0.00006 -0.00079 0.00064 -0.00016 0.99646 D26 -0.86318 -0.00003 -0.00368 -0.00336 -0.00703 -0.87021 D27 2.29306 -0.00002 -0.00599 -0.00373 -0.00972 2.28334 D28 -3.11213 -0.00002 -0.00252 -0.00305 -0.00556 -3.11769 D29 0.04411 0.00000 -0.00482 -0.00343 -0.00825 0.03586 D30 1.08883 -0.00001 -0.00318 -0.00301 -0.00617 1.08266 D31 -2.03812 0.00000 -0.00548 -0.00338 -0.00885 -2.04697 D32 0.93719 0.00000 -0.00117 0.00026 -0.00091 0.93628 D33 2.93773 0.00010 0.00176 0.00029 0.00205 2.93978 D34 3.08279 0.00000 -0.00076 0.00052 -0.00024 3.08254 D35 -1.19987 0.00010 0.00217 0.00055 0.00273 -1.19714 D36 -1.08309 -0.00002 -0.00016 0.00038 0.00021 -1.08288 D37 0.91744 0.00009 0.00277 0.00041 0.00318 0.92062 D38 -0.01530 0.00010 0.00442 0.00462 0.00904 -0.00626 D39 3.11123 0.00009 0.00678 0.00500 0.01179 3.12302 D40 3.12537 0.00009 0.00539 0.00572 0.01110 3.13647 D41 -0.03128 0.00008 0.00776 0.00610 0.01386 -0.01743 D42 -3.14008 -0.00001 0.00101 0.00008 0.00108 -3.13900 D43 -0.01247 0.00002 0.00039 0.00214 0.00253 -0.00994 D44 0.00252 0.00000 -0.00005 -0.00112 -0.00117 0.00135 D45 3.13013 0.00003 -0.00067 0.00094 0.00028 3.13040 D46 -0.00593 0.00000 0.00115 0.00099 0.00214 -0.00379 D47 3.11644 0.00001 0.00202 0.00033 0.00235 3.11879 D48 -3.13099 0.00002 -0.00145 0.00057 -0.00088 -3.13188 D49 -0.00862 0.00002 -0.00058 -0.00009 -0.00067 -0.00929 D50 0.06342 -0.00007 0.00124 -0.00010 0.00115 0.06457 D51 -1.88050 -0.00004 -0.00136 0.00132 -0.00005 -1.88055 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.028420 0.001800 NO RMS Displacement 0.006712 0.001200 NO Predicted change in Energy=-3.522702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596452 1.409777 -0.041578 2 6 0 0.188844 0.175483 -0.377936 3 1 0 1.053553 1.680993 0.902153 4 1 0 0.257883 -0.706129 0.240907 5 6 0 -0.382593 0.049750 -1.775242 6 1 0 -0.676273 -0.979001 -2.065303 7 6 0 0.383802 2.474341 -1.066297 8 1 0 0.715646 3.477852 -0.745854 9 6 0 -1.486056 1.090535 -1.947650 10 6 0 -1.045886 2.451672 -1.551632 11 16 0 1.377595 1.912396 -2.558660 12 8 0 0.687719 0.361594 -2.692567 13 6 0 -1.800175 3.551399 -1.619652 14 6 0 -2.695786 0.769482 -2.407336 15 1 0 -3.492646 1.489328 -2.540220 16 1 0 -2.978704 -0.233112 -2.696134 17 1 0 -1.453020 4.532976 -1.333059 18 1 0 -2.817631 3.553642 -1.983916 19 8 0 0.989571 2.760574 -3.676514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342670 0.000000 3 H 1.083111 2.157061 0.000000 4 H 2.161362 1.079339 2.601671 0.000000 5 C 2.411181 1.514864 3.448466 2.246424 0.000000 6 H 3.379578 2.220016 4.344383 2.503140 1.108473 7 C 1.492838 2.407613 2.225481 3.440935 2.639812 8 H 2.187955 3.364301 2.461465 4.323071 3.744015 9 C 2.841102 2.471156 3.862593 3.325523 1.526626 10 C 2.462333 2.843090 3.320038 3.858072 2.501837 11 S 2.683005 3.030768 3.483645 3.993496 2.679824 12 O 2.852150 2.375086 3.846644 3.151201 1.443710 13 C 3.580598 4.110336 4.242839 5.081715 3.780911 14 C 4.104341 3.576645 5.083415 4.232585 2.503680 15 H 4.792730 4.467106 5.705663 5.159571 3.511411 16 H 4.746313 3.946436 5.733286 4.396073 2.769087 17 H 3.952547 4.753496 4.406006 5.731735 4.630405 18 H 4.474907 4.798960 5.179022 5.705635 4.272026 19 O 3.897686 4.266671 4.704656 5.282006 3.584164 6 7 8 9 10 6 H 0.000000 7 C 3.747979 0.000000 8 H 4.852002 1.104462 0.000000 9 C 2.225437 2.487583 3.462815 0.000000 10 C 3.488551 1.509991 2.192103 1.484343 0.000000 11 S 3.580775 1.878977 2.484974 3.041264 2.679214 12 O 2.012741 2.683435 3.674444 2.410716 2.945428 13 C 4.688954 2.497201 2.664261 2.502420 1.335282 14 C 2.693067 3.766802 4.661937 1.333354 2.506823 15 H 3.774938 4.262576 4.988356 2.129925 2.808923 16 H 2.501098 4.614447 5.587760 2.130791 3.500534 17 H 5.614393 2.771833 2.482178 3.497030 2.131984 18 H 5.013670 3.500870 3.744674 2.800233 2.130794 19 O 4.399484 2.694831 3.029569 3.450613 2.958653 11 12 13 14 15 11 S 0.000000 12 O 1.702600 0.000000 13 C 3.696795 4.185167 0.000000 14 C 4.233389 3.419917 3.026818 0.000000 15 H 4.888617 4.332487 2.822063 1.082046 0.000000 16 H 4.857926 3.714343 4.107343 1.081037 1.804230 17 H 4.047459 4.881747 1.079883 4.106389 3.857604 18 H 4.541359 4.793624 1.080698 2.818808 2.241988 19 O 1.455873 2.610435 3.555105 4.376884 4.795571 16 17 18 19 16 H 0.000000 17 H 5.186644 0.000000 18 H 3.856514 1.801353 0.000000 19 O 5.066607 3.820921 4.241300 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 0.345630 -0.989264 1.703169 2 6 0 -0.145148 -1.911857 0.860127 3 1 0 0.652823 -1.177221 2.724654 4 1 0 -0.301552 -2.956171 1.083558 5 6 0 -0.462655 -1.402207 -0.530650 6 1 0 -0.825025 -2.176155 -1.236628 7 6 0 0.459154 0.398631 1.165185 8 1 0 0.850016 1.131241 1.893434 9 6 0 -1.376588 -0.185478 -0.408645 10 6 0 -0.849057 0.824373 0.542768 11 16 0 1.630585 0.254640 -0.296858 12 8 0 0.787849 -0.978307 -1.114469 13 6 0 -1.434199 1.990959 0.825010 14 6 0 -2.512429 -0.081779 -1.099257 15 1 0 -3.174871 0.771087 -1.031333 16 1 0 -2.861256 -0.834398 -1.792456 17 1 0 -1.024968 2.713291 1.515599 18 1 0 -2.359448 2.317653 0.372136 19 8 0 1.562986 1.512827 -1.026216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575550 1.1206445 0.9687071 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 352.8294425955 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000454 0.000784 -0.002528 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323576124269E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 0.000107136 -0.000080845 -0.000003201 2 6 -0.000069548 0.000059340 -0.000178506 3 1 -0.000040477 0.000000782 -0.000007952 4 1 0.000009670 -0.000022907 0.000023175 5 6 0.000038594 -0.000072781 0.000304743 6 1 0.000039148 0.000016302 0.000024459 7 6 -0.000130906 0.000011394 -0.000065512 8 1 -0.000027207 0.000027581 -0.000020895 9 6 -0.000063235 0.000021675 -0.000077206 10 6 0.000045606 -0.000008245 0.000043471 11 16 0.000112705 -0.000230804 -0.000024522 12 8 0.000000972 0.000190739 -0.000086032 13 6 -0.000020750 0.000004227 0.000018025 14 6 0.000005264 0.000020269 0.000030666 15 1 0.000016991 0.000002085 -0.000033779 16 1 0.000004363 -0.000001386 -0.000005681 17 1 -0.000000480 0.000008821 -0.000008084 18 1 0.000001630 0.000004933 0.000008243 19 8 -0.000029477 0.000048820 0.000058587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304743 RMS 0.000075165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177123 RMS 0.000035385 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.91D-06 DEPred=-3.52D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-02 DXNew= 1.1496D+00 1.0650D-01 Trust test= 1.39D+00 RLast= 3.55D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00911 0.01201 0.01393 0.01780 Eigenvalues --- 0.01915 0.02097 0.02927 0.02970 0.03092 Eigenvalues --- 0.03910 0.04921 0.05222 0.05440 0.07325 Eigenvalues --- 0.08031 0.08313 0.10545 0.11795 0.12573 Eigenvalues --- 0.15391 0.15997 0.15999 0.15999 0.16001 Eigenvalues --- 0.16010 0.16023 0.17644 0.21384 0.21697 Eigenvalues --- 0.24923 0.25033 0.28090 0.29063 0.30152 Eigenvalues --- 0.31194 0.32005 0.32862 0.33156 0.34026 Eigenvalues --- 0.35590 0.35806 0.35827 0.35908 0.36015 Eigenvalues --- 0.36024 0.36412 0.45146 0.52486 0.58341 Eigenvalues --- 0.59281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.49039023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52109 -0.62612 0.00561 0.11219 -0.01276 Iteration 1 RMS(Cart)= 0.00288027 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53728 -0.00005 0.00014 -0.00025 -0.00010 2.53717 R2 2.04678 -0.00002 0.00004 -0.00012 -0.00008 2.04671 R3 2.82106 0.00003 0.00023 -0.00020 0.00003 2.82109 R4 2.03966 0.00003 0.00006 0.00003 0.00009 2.03975 R5 2.86268 -0.00018 -0.00024 -0.00036 -0.00060 2.86208 R6 2.09471 -0.00003 -0.00015 -0.00002 -0.00017 2.09454 R7 2.88490 0.00006 0.00014 -0.00007 0.00006 2.88497 R8 2.72822 0.00007 0.00038 0.00019 0.00057 2.72879 R9 2.08713 0.00001 0.00002 0.00006 0.00008 2.08722 R10 2.85347 -0.00005 0.00007 -0.00004 0.00003 2.85350 R11 3.55075 0.00003 -0.00043 0.00034 -0.00009 3.55066 R12 2.80500 -0.00001 0.00003 -0.00009 -0.00005 2.80495 R13 2.51967 -0.00003 0.00002 -0.00007 -0.00005 2.51963 R14 2.52332 0.00002 -0.00004 0.00005 0.00002 2.52333 R15 3.21745 -0.00013 -0.00076 -0.00016 -0.00092 3.21653 R16 2.75120 -0.00001 0.00013 -0.00013 0.00000 2.75120 R17 2.04068 0.00001 0.00001 0.00001 0.00002 2.04070 R18 2.04222 0.00000 0.00000 -0.00002 -0.00001 2.04221 R19 2.04477 -0.00001 0.00000 -0.00001 -0.00001 2.04476 R20 2.04286 0.00000 0.00003 -0.00001 0.00002 2.04288 A1 2.18534 0.00000 0.00008 0.00006 0.00014 2.18548 A2 2.02679 0.00000 -0.00017 -0.00011 -0.00028 2.02651 A3 2.07104 0.00000 0.00009 0.00005 0.00014 2.07118 A4 2.19917 -0.00001 -0.00003 -0.00016 -0.00019 2.19898 A5 2.00633 0.00000 0.00007 0.00016 0.00023 2.00655 A6 2.07738 0.00001 -0.00005 0.00001 -0.00004 2.07734 A7 2.00241 -0.00002 0.00011 -0.00023 -0.00012 2.00229 A8 1.89678 0.00005 0.00068 0.00026 0.00094 1.89773 A9 1.86346 0.00001 0.00024 0.00005 0.00029 1.86374 A10 1.99508 0.00000 0.00013 0.00007 0.00020 1.99528 A11 1.80351 0.00000 -0.00002 -0.00003 -0.00005 1.80346 A12 1.89320 -0.00005 -0.00130 -0.00015 -0.00144 1.89176 A13 1.98885 0.00002 0.00026 0.00005 0.00030 1.98915 A14 1.92281 0.00002 -0.00034 -0.00010 -0.00044 1.92237 A15 1.83027 -0.00004 -0.00028 -0.00013 -0.00041 1.82987 A16 1.97292 -0.00003 -0.00044 -0.00002 -0.00046 1.97246 A17 1.92118 0.00000 -0.00006 -0.00001 -0.00006 1.92112 A18 1.81419 0.00004 0.00093 0.00022 0.00115 1.81535 A19 1.96134 -0.00002 -0.00005 -0.00011 -0.00016 1.96118 A20 2.13007 0.00002 0.00012 0.00005 0.00017 2.13024 A21 2.19177 0.00000 -0.00007 0.00006 -0.00001 2.19176 A22 1.96091 -0.00001 -0.00005 0.00004 0.00000 1.96090 A23 2.13988 0.00001 -0.00015 0.00006 -0.00010 2.13978 A24 2.18233 0.00001 0.00021 -0.00009 0.00011 2.18244 A25 1.69166 -0.00003 -0.00002 0.00003 0.00001 1.69167 A26 1.86987 -0.00013 -0.00026 -0.00049 -0.00074 1.86913 A27 1.94150 0.00004 0.00095 0.00009 0.00104 1.94254 A28 2.03439 0.00003 0.00034 -0.00017 0.00018 2.03456 A29 2.15736 0.00000 -0.00001 0.00002 0.00002 2.15738 A30 2.15401 0.00000 0.00004 0.00000 0.00005 2.15406 A31 1.97168 -0.00001 -0.00003 -0.00004 -0.00007 1.97161 A32 2.15353 0.00000 0.00002 -0.00002 0.00000 2.15354 A33 2.15659 0.00000 -0.00002 -0.00002 -0.00005 2.15654 A34 1.97300 0.00000 0.00001 0.00002 0.00003 1.97303 D1 0.00292 -0.00002 -0.00049 -0.00022 -0.00071 0.00222 D2 -3.11131 -0.00002 -0.00020 -0.00039 -0.00059 -3.11190 D3 -3.13285 0.00000 -0.00065 0.00051 -0.00015 -3.13299 D4 0.03611 0.00000 -0.00037 0.00034 -0.00003 0.03608 D5 3.12398 -0.00001 -0.00006 -0.00018 -0.00024 3.12375 D6 0.88520 0.00000 0.00062 -0.00010 0.00052 0.88572 D7 -1.05724 -0.00003 -0.00016 -0.00025 -0.00041 -1.05765 D8 -0.01219 0.00001 -0.00021 0.00050 0.00029 -0.01190 D9 -2.25097 0.00002 0.00047 0.00057 0.00104 -2.24993 D10 2.08978 -0.00001 -0.00032 0.00043 0.00011 2.08989 D11 3.09643 -0.00001 -0.00017 -0.00018 -0.00034 3.09608 D12 -0.92908 0.00002 0.00069 -0.00003 0.00066 -0.92842 D13 1.10979 -0.00001 -0.00035 -0.00005 -0.00040 1.10939 D14 -0.01985 -0.00001 0.00010 -0.00033 -0.00023 -0.02008 D15 2.23783 0.00002 0.00096 -0.00019 0.00077 2.23859 D16 -2.00648 -0.00001 -0.00009 -0.00021 -0.00029 -2.00677 D17 0.88321 -0.00001 -0.00170 -0.00090 -0.00260 0.88061 D18 -2.25948 -0.00001 -0.00243 -0.00199 -0.00442 -2.26390 D19 -3.13824 0.00000 -0.00086 -0.00093 -0.00178 -3.14002 D20 0.00226 0.00000 -0.00159 -0.00202 -0.00360 -0.00135 D21 -1.13653 -0.00002 -0.00165 -0.00101 -0.00267 -1.13920 D22 2.00397 -0.00002 -0.00238 -0.00211 -0.00449 1.99948 D23 -1.04479 0.00003 0.00152 -0.00003 0.00149 -1.04330 D24 3.12024 0.00005 0.00130 0.00022 0.00152 3.12176 D25 0.99646 0.00007 0.00179 0.00022 0.00201 0.99847 D26 -0.87021 0.00002 -0.00164 -0.00076 -0.00241 -0.87262 D27 2.28334 0.00002 -0.00247 -0.00090 -0.00338 2.27996 D28 -3.11769 0.00000 -0.00135 -0.00073 -0.00207 -3.11976 D29 0.03586 0.00000 -0.00218 -0.00087 -0.00304 0.03282 D30 1.08266 0.00000 -0.00164 -0.00085 -0.00249 1.08018 D31 -2.04697 0.00000 -0.00247 -0.00099 -0.00345 -2.05043 D32 0.93628 0.00003 0.00121 0.00003 0.00125 0.93753 D33 2.93978 0.00003 0.00217 0.00001 0.00218 2.94196 D34 3.08254 0.00002 0.00132 0.00001 0.00133 3.08388 D35 -1.19714 0.00002 0.00228 -0.00001 0.00226 -1.19488 D36 -1.08288 0.00001 0.00132 0.00011 0.00143 -1.08145 D37 0.92062 0.00000 0.00227 0.00009 0.00236 0.92298 D38 -0.00626 0.00003 0.00221 0.00117 0.00337 -0.00289 D39 3.12302 0.00003 0.00305 0.00131 0.00437 3.12739 D40 3.13647 0.00003 0.00296 0.00230 0.00527 -3.14145 D41 -0.01743 0.00003 0.00381 0.00245 0.00626 -0.01116 D42 -3.13900 0.00003 0.00043 0.00205 0.00248 -3.13652 D43 -0.00994 -0.00001 0.00100 0.00013 0.00113 -0.00881 D44 0.00135 0.00003 -0.00040 0.00081 0.00041 0.00175 D45 3.13040 0.00000 0.00017 -0.00111 -0.00094 3.12946 D46 -0.00379 0.00001 0.00037 0.00065 0.00102 -0.00277 D47 3.11879 0.00001 0.00113 -0.00010 0.00104 3.11983 D48 -3.13188 0.00001 -0.00056 0.00049 -0.00007 -3.13195 D49 -0.00929 0.00001 0.00020 -0.00026 -0.00006 -0.00935 D50 0.06457 -0.00007 -0.00180 0.00006 -0.00174 0.06282 D51 -1.88055 0.00007 -0.00178 0.00056 -0.00122 -1.88177 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.013106 0.001800 NO RMS Displacement 0.002880 0.001200 NO Predicted change in Energy=-8.532240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597500 1.410907 -0.042117 2 6 0 0.189138 0.176490 -0.376884 3 1 0 1.055063 1.683108 0.901060 4 1 0 0.258567 -0.704490 0.242902 5 6 0 -0.383521 0.049293 -1.773212 6 1 0 -0.677403 -0.979732 -2.061753 7 6 0 0.384215 2.474271 -1.067974 8 1 0 0.716336 3.478293 -0.749271 9 6 0 -1.486435 1.090396 -1.947500 10 6 0 -1.046256 2.451370 -1.551039 11 16 0 1.377279 1.909950 -2.559865 12 8 0 0.685850 0.360254 -2.692408 13 6 0 -1.801396 3.550717 -1.615846 14 6 0 -2.694964 0.770189 -2.410849 15 1 0 -3.490579 1.490762 -2.547156 16 1 0 -2.977610 -0.232210 -2.700631 17 1 0 -1.454155 4.532174 -1.328914 18 1 0 -2.819752 3.552819 -1.977564 19 8 0 0.990421 2.758989 -3.677469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342614 0.000000 3 H 1.083070 2.157050 0.000000 4 H 2.161253 1.079389 2.601578 0.000000 5 C 2.411034 1.514546 3.448277 2.246148 0.000000 6 H 3.379270 2.219578 4.344010 2.502645 1.108384 7 C 1.492855 2.407376 2.225550 3.440742 2.639564 8 H 2.188213 3.364300 2.461914 4.323151 3.743819 9 C 2.841830 2.471761 3.863265 3.326335 1.526660 10 C 2.461979 2.842519 3.319421 3.857491 2.501709 11 S 2.682565 3.030176 3.483287 3.992783 2.679792 12 O 2.852318 2.375320 3.846983 3.151554 1.444012 13 C 3.579122 4.108851 4.240535 5.079879 3.780886 14 C 4.106304 3.578762 5.085752 4.235613 2.503805 15 H 4.795205 4.469643 5.708770 5.163298 3.511499 16 H 4.748572 3.949066 5.736120 4.400030 2.769231 17 H 3.950626 4.751711 4.402969 5.729456 4.630322 18 H 4.473406 4.797416 5.176533 5.703613 4.272198 19 O 3.897115 4.266758 4.703683 5.282103 3.585577 6 7 8 9 10 6 H 0.000000 7 C 3.747635 0.000000 8 H 4.851711 1.104507 0.000000 9 C 2.225537 2.487571 3.462658 0.000000 10 C 3.488458 1.510008 2.191833 1.484314 0.000000 11 S 3.580516 1.878929 2.484914 3.040974 2.680372 12 O 2.012895 2.683065 3.674081 2.409734 2.945451 13 C 4.689047 2.497158 2.663676 2.502473 1.335290 14 C 2.693444 3.766770 4.661721 1.333330 2.506768 15 H 3.775304 4.262546 4.988066 2.129900 2.808866 16 H 2.501580 4.614377 5.587564 2.130750 3.500470 17 H 5.614402 2.771761 2.481468 3.497074 2.132010 18 H 5.014057 3.500861 3.744086 2.800387 2.130822 19 O 4.401160 2.694070 3.027683 3.451350 2.960471 11 12 13 14 15 11 S 0.000000 12 O 1.702116 0.000000 13 C 3.699631 4.186219 0.000000 14 C 4.231363 3.417196 3.026852 0.000000 15 H 4.885891 4.329169 2.822072 1.082039 0.000000 16 H 4.855278 3.711067 4.107404 1.081048 1.804252 17 H 4.050719 4.882996 1.079891 4.106425 3.857632 18 H 4.544576 4.795072 1.080691 2.818926 2.241991 19 O 1.455873 2.610946 3.559686 4.375125 4.792220 16 17 18 19 16 H 0.000000 17 H 5.186702 0.000000 18 H 3.856707 1.801316 0.000000 19 O 5.064262 3.825683 4.247030 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 0.348196 -0.986471 1.704182 2 6 0 -0.141008 -1.910992 0.862425 3 1 0 0.655822 -1.172401 2.725866 4 1 0 -0.294929 -2.955428 1.087241 5 6 0 -0.460308 -1.403963 -0.528553 6 1 0 -0.820993 -2.179719 -1.233269 7 6 0 0.458397 0.400951 1.164245 8 1 0 0.847796 1.135724 1.891164 9 6 0 -1.376127 -0.188363 -0.409046 10 6 0 -0.851568 0.822653 0.542728 11 16 0 1.630004 0.256921 -0.297592 12 8 0 0.788937 -0.977382 -1.113864 13 6 0 -1.440971 1.986635 0.826895 14 6 0 -2.509806 -0.085523 -1.103281 15 1 0 -3.172273 0.767577 -1.038736 16 1 0 -2.856025 -0.838650 -1.797253 17 1 0 -1.033800 2.709850 1.517791 18 1 0 -2.368018 2.310206 0.375475 19 8 0 1.561255 1.515200 -1.026684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573239 1.1201532 0.9690640 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 352.8266081797 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000241 0.000163 -0.001010 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587537712E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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 0.000077707 0.000015648 0.000021480 2 6 -0.000034873 -0.000022436 -0.000069825 3 1 -0.000013004 0.000002023 -0.000000869 4 1 0.000001914 -0.000020196 0.000023128 5 6 0.000013125 -0.000002365 0.000080610 6 1 0.000015063 -0.000012615 0.000001107 7 6 -0.000113040 0.000045491 0.000025830 8 1 -0.000002939 0.000003096 -0.000012032 9 6 -0.000033904 0.000015809 -0.000053503 10 6 0.000061860 0.000010980 0.000041411 11 16 0.000103104 -0.000046024 -0.000015673 12 8 -0.000030367 0.000000751 -0.000037948 13 6 -0.000012223 -0.000002274 -0.000005568 14 6 0.000009450 0.000005722 -0.000041652 15 1 -0.000002748 -0.000002343 0.000008765 16 1 -0.000007131 -0.000005456 0.000020684 17 1 -0.000000124 0.000001399 -0.000004242 18 1 0.000002920 0.000001287 0.000004364 19 8 -0.000034791 0.000011501 0.000013933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113040 RMS 0.000034210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057704 RMS 0.000014653 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.14D-06 DEPred=-8.53D-07 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 1.1496D+00 4.9580D-02 Trust test= 1.34D+00 RLast= 1.65D-02 DXMaxT set to 6.84D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00848 0.01204 0.01400 0.01780 Eigenvalues --- 0.01863 0.02074 0.02915 0.02961 0.03196 Eigenvalues --- 0.03959 0.04916 0.05248 0.05430 0.07238 Eigenvalues --- 0.08039 0.08329 0.10603 0.11679 0.12676 Eigenvalues --- 0.14494 0.15983 0.15999 0.15999 0.16001 Eigenvalues --- 0.16001 0.16017 0.17942 0.20702 0.21718 Eigenvalues --- 0.25019 0.25027 0.27575 0.28363 0.29824 Eigenvalues --- 0.31073 0.31960 0.32856 0.33157 0.34232 Eigenvalues --- 0.35567 0.35804 0.35825 0.35907 0.36003 Eigenvalues --- 0.36024 0.36227 0.45041 0.52985 0.58313 Eigenvalues --- 0.59324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.96956513D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08546 -0.00432 -0.16673 0.07621 0.00939 Iteration 1 RMS(Cart)= 0.00040816 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53717 0.00005 0.00000 0.00007 0.00007 2.53724 R2 2.04671 -0.00001 -0.00001 -0.00002 -0.00002 2.04668 R3 2.82109 0.00002 0.00001 0.00004 0.00004 2.82113 R4 2.03975 0.00003 0.00004 0.00006 0.00010 2.03985 R5 2.86208 -0.00003 -0.00010 -0.00004 -0.00013 2.86194 R6 2.09454 0.00001 -0.00003 0.00004 0.00001 2.09455 R7 2.88497 0.00003 0.00004 0.00005 0.00009 2.88506 R8 2.72879 0.00001 0.00003 0.00007 0.00011 2.72889 R9 2.08722 0.00000 0.00001 0.00000 0.00001 2.08723 R10 2.85350 -0.00004 -0.00005 -0.00004 -0.00009 2.85341 R11 3.55066 0.00004 0.00000 0.00026 0.00026 3.55092 R12 2.80495 0.00002 -0.00001 0.00006 0.00005 2.80500 R13 2.51963 0.00001 -0.00002 0.00003 0.00001 2.51964 R14 2.52333 0.00001 -0.00001 0.00002 0.00002 2.52335 R15 3.21653 0.00001 -0.00011 0.00004 -0.00006 3.21647 R16 2.75120 0.00001 0.00002 0.00003 0.00005 2.75125 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04221 0.00000 0.00000 -0.00001 -0.00001 2.04220 R19 2.04476 0.00000 -0.00001 0.00001 0.00000 2.04476 R20 2.04288 0.00000 0.00000 0.00001 0.00001 2.04289 A1 2.18548 0.00001 0.00004 0.00003 0.00006 2.18554 A2 2.02651 -0.00001 -0.00007 -0.00005 -0.00012 2.02640 A3 2.07118 0.00000 0.00003 0.00002 0.00005 2.07123 A4 2.19898 -0.00001 -0.00004 -0.00006 -0.00010 2.19887 A5 2.00655 0.00000 0.00005 0.00005 0.00010 2.00665 A6 2.07734 0.00001 -0.00001 0.00001 0.00000 2.07734 A7 2.00229 -0.00001 0.00000 -0.00010 -0.00009 2.00220 A8 1.89773 0.00002 0.00011 0.00018 0.00029 1.89802 A9 1.86374 0.00001 0.00019 -0.00005 0.00014 1.86389 A10 1.99528 0.00001 0.00006 0.00006 0.00012 1.99540 A11 1.80346 -0.00001 -0.00007 -0.00002 -0.00009 1.80337 A12 1.89176 -0.00002 -0.00033 -0.00010 -0.00042 1.89133 A13 1.98915 0.00000 0.00007 0.00007 0.00013 1.98928 A14 1.92237 0.00002 0.00006 0.00003 0.00009 1.92246 A15 1.82987 -0.00002 -0.00023 -0.00004 -0.00027 1.82960 A16 1.97246 -0.00001 -0.00014 0.00005 -0.00010 1.97236 A17 1.92112 0.00000 0.00003 -0.00007 -0.00004 1.92108 A18 1.81535 0.00000 0.00022 -0.00005 0.00017 1.81551 A19 1.96118 -0.00001 -0.00007 -0.00003 -0.00010 1.96108 A20 2.13024 0.00000 0.00005 -0.00001 0.00004 2.13028 A21 2.19176 0.00001 0.00002 0.00004 0.00006 2.19182 A22 1.96090 0.00001 0.00004 0.00004 0.00008 1.96099 A23 2.13978 0.00001 -0.00004 0.00003 -0.00001 2.13977 A24 2.18244 -0.00002 0.00000 -0.00007 -0.00008 2.18237 A25 1.69167 0.00000 -0.00002 0.00003 0.00002 1.69168 A26 1.86913 -0.00006 -0.00016 -0.00027 -0.00043 1.86870 A27 1.94254 0.00000 0.00013 -0.00011 0.00002 1.94256 A28 2.03456 0.00000 0.00007 -0.00008 -0.00001 2.03455 A29 2.15738 0.00000 0.00000 0.00001 0.00001 2.15739 A30 2.15406 0.00000 0.00000 0.00001 0.00001 2.15408 A31 1.97161 0.00000 -0.00001 -0.00001 -0.00002 1.97159 A32 2.15354 0.00000 0.00001 0.00000 0.00001 2.15355 A33 2.15654 0.00000 -0.00001 0.00000 -0.00001 2.15653 A34 1.97303 0.00000 0.00000 0.00000 0.00000 1.97304 D1 0.00222 0.00000 -0.00024 -0.00003 -0.00026 0.00195 D2 -3.11190 -0.00001 -0.00016 -0.00012 -0.00027 -3.11217 D3 -3.13299 0.00001 -0.00012 0.00034 0.00021 -3.13278 D4 0.03608 0.00001 -0.00004 0.00025 0.00020 0.03628 D5 3.12375 0.00000 -0.00011 -0.00003 -0.00014 3.12361 D6 0.88572 -0.00001 -0.00002 -0.00017 -0.00019 0.88553 D7 -1.05765 -0.00001 -0.00018 -0.00010 -0.00029 -1.05794 D8 -0.01190 0.00001 0.00000 0.00031 0.00031 -0.01159 D9 -2.24993 0.00000 0.00009 0.00017 0.00026 -2.24967 D10 2.08989 0.00000 -0.00008 0.00024 0.00016 2.09005 D11 3.09608 0.00000 -0.00010 -0.00012 -0.00022 3.09586 D12 -0.92842 0.00001 0.00009 0.00003 0.00012 -0.92831 D13 1.10939 0.00000 -0.00014 -0.00002 -0.00015 1.10924 D14 -0.02008 -0.00001 -0.00003 -0.00020 -0.00023 -0.02032 D15 2.23859 0.00001 0.00016 -0.00005 0.00011 2.23870 D16 -2.00677 0.00000 -0.00006 -0.00010 -0.00016 -2.00693 D17 0.88061 -0.00001 -0.00011 -0.00053 -0.00065 0.87996 D18 -2.26390 0.00000 -0.00013 -0.00048 -0.00061 -2.26451 D19 -3.14002 0.00000 0.00004 -0.00047 -0.00042 -3.14045 D20 -0.00135 0.00001 0.00002 -0.00041 -0.00039 -0.00173 D21 -1.13920 -0.00002 -0.00023 -0.00052 -0.00075 -1.13994 D22 1.99948 -0.00001 -0.00024 -0.00047 -0.00071 1.99877 D23 -1.04330 0.00001 0.00081 -0.00030 0.00051 -1.04279 D24 3.12176 0.00002 0.00075 -0.00016 0.00059 3.12236 D25 0.99847 0.00002 0.00088 -0.00017 0.00071 0.99918 D26 -0.87262 0.00001 -0.00001 -0.00035 -0.00035 -0.87297 D27 2.27996 0.00001 0.00018 -0.00052 -0.00034 2.27962 D28 -3.11976 -0.00001 -0.00003 -0.00050 -0.00053 -3.12030 D29 0.03282 0.00000 0.00015 -0.00067 -0.00052 0.03230 D30 1.08018 0.00000 -0.00013 -0.00040 -0.00054 1.07964 D31 -2.05043 0.00000 0.00005 -0.00058 -0.00053 -2.05095 D32 0.93753 0.00002 0.00068 -0.00018 0.00050 0.93802 D33 2.94196 0.00000 0.00077 -0.00037 0.00040 2.94236 D34 3.08388 0.00002 0.00064 -0.00016 0.00047 3.08435 D35 -1.19488 -0.00001 0.00073 -0.00035 0.00038 -1.19450 D36 -1.08145 0.00001 0.00061 -0.00018 0.00043 -1.08102 D37 0.92298 -0.00001 0.00070 -0.00036 0.00034 0.92332 D38 -0.00289 0.00001 0.00007 0.00063 0.00070 -0.00220 D39 3.12739 0.00000 -0.00012 0.00081 0.00069 3.12808 D40 -3.14145 0.00000 0.00008 0.00058 0.00066 -3.14079 D41 -0.01116 0.00000 -0.00011 0.00076 0.00065 -0.01051 D42 -3.13652 -0.00001 0.00005 -0.00020 -0.00015 -3.13667 D43 -0.00881 0.00002 0.00016 0.00050 0.00066 -0.00816 D44 0.00175 0.00000 0.00003 -0.00014 -0.00010 0.00165 D45 3.12946 0.00002 0.00014 0.00056 0.00070 3.13016 D46 -0.00277 0.00000 0.00009 0.00000 0.00009 -0.00269 D47 3.11983 0.00000 -0.00019 0.00042 0.00023 3.12005 D48 -3.13195 0.00000 0.00030 -0.00020 0.00010 -3.13185 D49 -0.00935 0.00000 0.00001 0.00022 0.00024 -0.00911 D50 0.06282 -0.00002 -0.00096 0.00035 -0.00061 0.06221 D51 -1.88177 0.00004 -0.00082 0.00067 -0.00015 -1.88192 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001847 0.001800 NO RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.096842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597826 1.411046 -0.042181 2 6 0 0.189216 0.176623 -0.376773 3 1 0 1.055347 1.683382 0.900963 4 1 0 0.258643 -0.704283 0.243207 5 6 0 -0.383662 0.049227 -1.772917 6 1 0 -0.677474 -0.979897 -2.061199 7 6 0 0.384235 2.474291 -1.068132 8 1 0 0.716360 3.478425 -0.749767 9 6 0 -1.486473 1.090427 -1.947706 10 6 0 -1.046269 2.451338 -1.550951 11 16 0 1.377370 1.909506 -2.559973 12 8 0 0.685451 0.360068 -2.692541 13 6 0 -1.801544 3.550625 -1.615377 14 6 0 -2.694830 0.770340 -2.411602 15 1 0 -3.490363 1.490960 -2.548133 16 1 0 -2.977618 -0.232141 -2.700973 17 1 0 -1.454347 4.532072 -1.328348 18 1 0 -2.820022 3.552682 -1.976732 19 8 0 0.990451 2.758858 -3.677354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342652 0.000000 3 H 1.083057 2.157108 0.000000 4 H 2.161274 1.079440 2.601600 0.000000 5 C 2.411082 1.514476 3.448310 2.246128 0.000000 6 H 3.379265 2.219455 4.343976 2.502512 1.108390 7 C 1.492879 2.407341 2.225593 3.440744 2.639568 8 H 2.188330 3.364358 2.462114 4.323257 3.743832 9 C 2.842204 2.472004 3.863595 3.326637 1.526709 10 C 2.462040 2.842437 3.319402 3.857427 2.501690 11 S 2.682430 3.030010 3.483232 3.992651 2.679800 12 O 2.852480 2.375433 3.847240 3.151765 1.444068 13 C 3.579067 4.108668 4.240329 5.079660 3.780872 14 C 4.106853 3.579211 5.086311 4.236216 2.503881 15 H 4.795776 4.470077 5.709358 5.163886 3.511573 16 H 4.749003 3.949409 5.736548 4.400511 2.769308 17 H 3.950499 4.751497 4.402661 5.729182 4.630324 18 H 4.473341 4.797203 5.176282 5.703338 4.272188 19 O 3.896823 4.266585 4.703386 5.282015 3.585689 6 7 8 9 10 6 H 0.000000 7 C 3.747642 0.000000 8 H 4.851727 1.104513 0.000000 9 C 2.225668 2.487625 3.462668 0.000000 10 C 3.488515 1.509961 2.191726 1.484343 0.000000 11 S 3.580476 1.879066 2.485012 3.040948 2.680622 12 O 2.012874 2.683165 3.674163 2.409452 2.945419 13 C 4.689128 2.497118 2.663519 2.502456 1.335299 14 C 2.693666 3.766829 4.661720 1.333334 2.506836 15 H 3.775524 4.262610 4.988051 2.129909 2.808966 16 H 2.501822 4.614434 5.587573 2.130753 3.500531 17 H 5.614481 2.771742 2.481309 3.497078 2.132025 18 H 5.014172 3.500820 3.743922 2.800339 2.130833 19 O 4.401388 2.693792 3.027155 3.451159 2.960470 11 12 13 14 15 11 S 0.000000 12 O 1.702083 0.000000 13 C 3.700139 4.186297 0.000000 14 C 4.231138 3.416658 3.026866 0.000000 15 H 4.885708 4.328648 2.822120 1.082038 0.000000 16 H 4.855148 3.710642 4.107431 1.081052 1.804257 17 H 4.051342 4.883172 1.079893 4.106441 3.857667 18 H 4.545140 4.795155 1.080685 2.818903 2.241998 19 O 1.455900 2.610953 3.560039 4.374657 4.791701 16 17 18 19 16 H 0.000000 17 H 5.186730 0.000000 18 H 3.856714 1.801298 0.000000 19 O 5.064086 3.826114 4.247585 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 0.349140 -0.985955 1.704369 2 6 0 -0.139913 -1.910840 0.862865 3 1 0 0.656898 -1.171475 2.726074 4 1 0 -0.293319 -2.955334 1.088007 5 6 0 -0.459815 -1.404333 -0.528089 6 1 0 -0.820135 -2.180547 -1.232496 7 6 0 0.458311 0.401447 1.164106 8 1 0 0.847454 1.136723 1.890663 9 6 0 -1.376042 -0.188931 -0.409070 10 6 0 -0.851984 0.822285 0.542813 11 16 0 1.629917 0.257402 -0.297905 12 8 0 0.788993 -0.977083 -1.113980 13 6 0 -1.442172 1.985826 0.827194 14 6 0 -2.509528 -0.086461 -1.103686 15 1 0 -3.172298 0.766419 -1.039373 16 1 0 -2.855626 -0.840040 -1.797233 17 1 0 -1.035394 2.709285 1.518068 18 1 0 -2.369598 2.308723 0.376085 19 8 0 1.560428 1.515780 -1.026810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572602 1.1200860 0.9691301 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 352.8251944980 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000039 -0.000230 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588707174E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 0.000004284 0.000002505 0.000000471 2 6 -0.000005889 0.000007252 -0.000023348 3 1 0.000000023 -0.000002340 -0.000005322 4 1 0.000002240 -0.000003993 0.000007291 5 6 -0.000002053 0.000022240 0.000010433 6 1 0.000002084 -0.000005764 -0.000001126 7 6 -0.000045876 0.000014108 0.000032363 8 1 0.000003645 -0.000006943 -0.000006768 9 6 -0.000019796 -0.000001307 -0.000001296 10 6 0.000039291 0.000000549 0.000001839 11 16 0.000028686 0.000006848 -0.000010879 12 8 -0.000006015 -0.000021834 -0.000012933 13 6 -0.000009078 -0.000006381 0.000004934 14 6 0.000006250 -0.000003960 0.000017157 15 1 0.000004258 0.000001551 -0.000008351 16 1 0.000002658 0.000001665 -0.000003576 17 1 0.000000895 -0.000000323 -0.000003475 18 1 0.000003008 0.000000612 -0.000002564 19 8 -0.000008614 -0.000004485 0.000005149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045876 RMS 0.000012732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022557 RMS 0.000005364 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.17D-07 DEPred=-1.10D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.25D-03 DXMaxT set to 6.84D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00817 0.01224 0.01397 0.01781 Eigenvalues --- 0.01950 0.02072 0.02883 0.02948 0.03561 Eigenvalues --- 0.04057 0.04942 0.05156 0.05346 0.06742 Eigenvalues --- 0.07904 0.08106 0.10262 0.11764 0.12363 Eigenvalues --- 0.13604 0.15964 0.15999 0.15999 0.16000 Eigenvalues --- 0.16007 0.16017 0.17860 0.20621 0.21700 Eigenvalues --- 0.24930 0.25038 0.27384 0.28323 0.29691 Eigenvalues --- 0.31214 0.31971 0.32866 0.33154 0.34302 Eigenvalues --- 0.35537 0.35802 0.35827 0.35904 0.35993 Eigenvalues --- 0.36020 0.36128 0.44971 0.53301 0.58316 Eigenvalues --- 0.59625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.32701991D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03884 0.04792 -0.15388 0.07339 -0.00626 Iteration 1 RMS(Cart)= 0.00011384 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53724 0.00000 -0.00002 0.00002 0.00000 2.53725 R2 2.04668 -0.00001 -0.00001 0.00000 -0.00002 2.04667 R3 2.82113 -0.00001 -0.00001 -0.00001 -0.00002 2.82111 R4 2.03985 0.00001 0.00001 0.00002 0.00003 2.03988 R5 2.86194 -0.00001 -0.00004 -0.00001 -0.00005 2.86190 R6 2.09455 0.00001 0.00000 0.00002 0.00002 2.09457 R7 2.88506 -0.00001 0.00001 -0.00003 -0.00001 2.88505 R8 2.72889 0.00000 -0.00001 0.00002 0.00000 2.72890 R9 2.08723 -0.00001 0.00000 -0.00003 -0.00002 2.08720 R10 2.85341 -0.00002 -0.00002 -0.00006 -0.00009 2.85332 R11 3.55092 0.00002 0.00007 0.00008 0.00016 3.55108 R12 2.80500 0.00000 0.00000 0.00001 0.00001 2.80501 R13 2.51964 -0.00001 -0.00001 -0.00002 -0.00002 2.51961 R14 2.52335 0.00000 0.00001 -0.00001 0.00000 2.52335 R15 3.21647 0.00001 0.00004 0.00002 0.00006 3.21653 R16 2.75125 0.00000 0.00000 0.00001 0.00000 2.75126 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04220 0.00000 0.00000 0.00000 -0.00001 2.04219 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.18554 0.00000 0.00001 0.00000 0.00001 2.18555 A2 2.02640 0.00000 -0.00001 -0.00001 -0.00002 2.02638 A3 2.07123 0.00000 0.00001 0.00001 0.00001 2.07124 A4 2.19887 -0.00001 -0.00002 -0.00003 -0.00005 2.19882 A5 2.00665 0.00001 0.00002 0.00002 0.00003 2.00669 A6 2.07734 0.00000 0.00000 0.00001 0.00002 2.07736 A7 2.00220 0.00000 -0.00003 0.00000 -0.00003 2.00216 A8 1.89802 0.00000 -0.00001 0.00005 0.00004 1.89806 A9 1.86389 0.00000 0.00005 -0.00002 0.00002 1.86391 A10 1.99540 0.00000 0.00002 0.00001 0.00003 1.99543 A11 1.80337 -0.00001 -0.00003 -0.00002 -0.00005 1.80332 A12 1.89133 0.00000 0.00001 -0.00003 -0.00002 1.89132 A13 1.98928 0.00000 0.00001 0.00004 0.00005 1.98933 A14 1.92246 0.00000 0.00008 0.00000 0.00008 1.92254 A15 1.82960 0.00000 -0.00008 0.00000 -0.00007 1.82953 A16 1.97236 0.00000 -0.00001 0.00005 0.00004 1.97240 A17 1.92108 0.00000 0.00001 -0.00007 -0.00006 1.92102 A18 1.81551 0.00000 -0.00001 -0.00005 -0.00006 1.81545 A19 1.96108 0.00000 -0.00003 0.00001 -0.00003 1.96106 A20 2.13028 0.00000 0.00001 -0.00002 -0.00001 2.13027 A21 2.19182 0.00001 0.00002 0.00002 0.00004 2.19186 A22 1.96099 0.00001 0.00002 0.00002 0.00004 1.96103 A23 2.13977 0.00001 0.00001 0.00002 0.00002 2.13980 A24 2.18237 -0.00001 -0.00003 -0.00004 -0.00007 2.18230 A25 1.69168 0.00000 -0.00002 0.00003 0.00002 1.69170 A26 1.86870 -0.00001 -0.00009 -0.00003 -0.00012 1.86858 A27 1.94256 0.00000 -0.00007 -0.00003 -0.00010 1.94246 A28 2.03455 -0.00001 -0.00001 -0.00005 -0.00005 2.03450 A29 2.15739 0.00000 0.00001 -0.00001 0.00000 2.15739 A30 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A31 1.97159 0.00000 -0.00001 0.00000 0.00000 1.97159 A32 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A33 2.15653 0.00000 0.00000 0.00000 -0.00001 2.15653 A34 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 D1 0.00195 0.00000 -0.00005 0.00007 0.00003 0.00198 D2 -3.11217 0.00000 -0.00010 0.00015 0.00005 -3.11213 D3 -3.13278 0.00000 0.00008 -0.00008 -0.00001 -3.13278 D4 0.03628 0.00000 0.00002 -0.00001 0.00001 0.03629 D5 3.12361 0.00000 -0.00003 0.00010 0.00007 3.12368 D6 0.88553 -0.00001 -0.00009 0.00000 -0.00009 0.88544 D7 -1.05794 0.00000 -0.00007 0.00005 -0.00002 -1.05796 D8 -0.01159 0.00000 0.00008 -0.00004 0.00004 -0.01156 D9 -2.24967 0.00000 0.00003 -0.00015 -0.00013 -2.24979 D10 2.09005 0.00000 0.00005 -0.00010 -0.00005 2.08999 D11 3.09586 0.00000 -0.00003 0.00003 0.00000 3.09586 D12 -0.92831 0.00000 -0.00004 0.00009 0.00005 -0.92826 D13 1.10924 0.00001 -0.00001 0.00007 0.00006 1.10930 D14 -0.02032 0.00000 -0.00008 0.00010 0.00002 -0.02030 D15 2.23870 0.00000 -0.00009 0.00015 0.00007 2.23877 D16 -2.00693 0.00001 -0.00006 0.00014 0.00008 -2.00686 D17 0.87996 0.00000 0.00015 -0.00016 -0.00002 0.87995 D18 -2.26451 0.00000 0.00010 -0.00027 -0.00017 -2.26468 D19 -3.14045 0.00000 0.00011 -0.00011 0.00000 -3.14045 D20 -0.00173 0.00000 0.00006 -0.00021 -0.00015 -0.00188 D21 -1.13994 -0.00001 0.00009 -0.00015 -0.00006 -1.14000 D22 1.99877 -0.00001 0.00005 -0.00025 -0.00021 1.99857 D23 -1.04279 0.00000 0.00016 -0.00010 0.00005 -1.04274 D24 3.12236 0.00000 0.00019 -0.00008 0.00010 3.12246 D25 0.99918 0.00000 0.00017 -0.00007 0.00011 0.99929 D26 -0.87297 0.00001 0.00020 -0.00009 0.00012 -0.87286 D27 2.27962 0.00000 0.00026 -0.00009 0.00017 2.27979 D28 -3.12030 0.00000 0.00014 -0.00019 -0.00005 -3.12034 D29 0.03230 0.00000 0.00020 -0.00019 0.00000 0.03230 D30 1.07964 0.00000 0.00014 -0.00010 0.00004 1.07968 D31 -2.05095 0.00000 0.00020 -0.00011 0.00009 -2.05086 D32 0.93802 0.00000 0.00015 -0.00008 0.00007 0.93810 D33 2.94236 0.00000 0.00005 -0.00010 -0.00006 2.94230 D34 3.08435 0.00000 0.00012 -0.00006 0.00006 3.08441 D35 -1.19450 0.00000 0.00001 -0.00009 -0.00008 -1.19458 D36 -1.08102 0.00000 0.00010 -0.00006 0.00004 -1.08098 D37 0.92332 0.00000 -0.00001 -0.00009 -0.00009 0.92322 D38 -0.00220 0.00000 -0.00023 0.00016 -0.00007 -0.00227 D39 3.12808 0.00000 -0.00029 0.00017 -0.00013 3.12795 D40 -3.14079 0.00000 -0.00018 0.00027 0.00008 -3.14071 D41 -0.01051 0.00000 -0.00025 0.00027 0.00003 -0.01049 D42 -3.13667 0.00001 0.00016 0.00016 0.00032 -3.13635 D43 -0.00816 0.00000 -0.00004 0.00008 0.00004 -0.00812 D44 0.00165 0.00001 0.00010 0.00004 0.00015 0.00180 D45 3.13016 0.00000 -0.00009 -0.00004 -0.00013 3.13003 D46 -0.00269 0.00000 -0.00004 0.00011 0.00006 -0.00262 D47 3.12005 0.00000 -0.00002 -0.00008 -0.00010 3.11996 D48 -3.13185 0.00000 0.00003 0.00010 0.00012 -3.13173 D49 -0.00911 0.00000 0.00005 -0.00009 -0.00004 -0.00915 D50 0.06221 0.00000 -0.00020 0.00011 -0.00009 0.06213 D51 -1.88192 0.00001 -0.00007 0.00014 0.00007 -1.88185 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.428471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4929 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0794 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1084 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5267 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4441 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1045 -DE/DX = 0.0 ! ! R10 R(7,10) 1.51 -DE/DX = 0.0 ! ! R11 R(7,11) 1.8791 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,12) 1.7021 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4559 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0807 -DE/DX = 0.0 ! ! R19 R(14,15) 1.082 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2224 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.1039 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.6726 -DE/DX = 0.0 ! ! A4 A(1,2,4) 125.9862 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.9728 -DE/DX = 0.0 ! ! A6 A(4,2,5) 119.0229 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.7174 -DE/DX = 0.0 ! ! A8 A(2,5,9) 108.7485 -DE/DX = 0.0 ! ! A9 A(2,5,12) 106.7929 -DE/DX = 0.0 ! ! A10 A(6,5,9) 114.3281 -DE/DX = 0.0 ! ! A11 A(6,5,12) 103.3252 -DE/DX = 0.0 ! ! A12 A(9,5,12) 108.3655 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.9774 -DE/DX = 0.0 ! ! A14 A(1,7,10) 110.1491 -DE/DX = 0.0 ! ! A15 A(1,7,11) 104.8284 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.0081 -DE/DX = 0.0 ! ! A17 A(8,7,11) 110.0699 -DE/DX = 0.0 ! ! A18 A(10,7,11) 104.0213 -DE/DX = 0.0 ! ! A19 A(5,9,10) 112.3618 -DE/DX = 0.0 ! ! A20 A(5,9,14) 122.056 -DE/DX = 0.0 ! ! A21 A(10,9,14) 125.5819 -DE/DX = 0.0 ! ! A22 A(7,10,9) 112.3563 -DE/DX = 0.0 ! ! A23 A(7,10,13) 122.6001 -DE/DX = 0.0 ! ! A24 A(9,10,13) 125.0404 -DE/DX = 0.0 ! ! A25 A(7,11,12) 96.9264 -DE/DX = 0.0 ! ! A26 A(7,11,19) 107.0688 -DE/DX = 0.0 ! ! A27 A(12,11,19) 111.3003 -DE/DX = 0.0 ! ! A28 A(5,12,11) 116.5713 -DE/DX = 0.0 ! ! A29 A(10,13,17) 123.6091 -DE/DX = 0.0 ! ! A30 A(10,13,18) 123.4194 -DE/DX = 0.0 ! ! A31 A(17,13,18) 112.9637 -DE/DX = 0.0 ! ! A32 A(9,14,15) 123.3892 -DE/DX = 0.0 ! ! A33 A(9,14,16) 123.5603 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.0468 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.1119 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -178.3144 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -179.4949 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 2.0788 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 178.9697 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 50.7374 -DE/DX = 0.0 ! ! D7 D(2,1,7,11) -60.6153 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -0.6642 -DE/DX = 0.0 ! ! D9 D(3,1,7,10) -128.8965 -DE/DX = 0.0 ! ! D10 D(3,1,7,11) 119.7508 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.3797 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) -53.188 -DE/DX = 0.0 ! ! D13 D(1,2,5,12) 63.5549 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -1.164 -DE/DX = 0.0 ! ! D15 D(4,2,5,9) 128.2683 -DE/DX = 0.0 ! ! D16 D(4,2,5,12) -114.9889 -DE/DX = 0.0 ! ! D17 D(2,5,9,10) 50.4181 -DE/DX = 0.0 ! ! D18 D(2,5,9,14) -129.7468 -DE/DX = 0.0 ! ! D19 D(6,5,9,10) -179.9344 -DE/DX = 0.0 ! ! D20 D(6,5,9,14) -0.0993 -DE/DX = 0.0 ! ! D21 D(12,5,9,10) -65.3138 -DE/DX = 0.0 ! ! D22 D(12,5,9,14) 114.5212 -DE/DX = 0.0 ! ! D23 D(2,5,12,11) -59.7477 -DE/DX = 0.0 ! ! D24 D(6,5,12,11) 178.8978 -DE/DX = 0.0 ! ! D25 D(9,5,12,11) 57.2489 -DE/DX = 0.0 ! ! D26 D(1,7,10,9) -50.0177 -DE/DX = 0.0 ! ! D27 D(1,7,10,13) 130.6126 -DE/DX = 0.0 ! ! D28 D(8,7,10,9) -178.7798 -DE/DX = 0.0 ! ! D29 D(8,7,10,13) 1.8505 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 61.8589 -DE/DX = 0.0 ! ! D31 D(11,7,10,13) -117.5108 -DE/DX = 0.0 ! ! D32 D(1,7,11,12) 53.7448 -DE/DX = 0.0 ! ! D33 D(1,7,11,19) 168.5849 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) 176.7201 -DE/DX = 0.0 ! ! D35 D(8,7,11,19) -68.4398 -DE/DX = 0.0 ! ! D36 D(10,7,11,12) -61.9379 -DE/DX = 0.0 ! ! D37 D(10,7,11,19) 52.9022 -DE/DX = 0.0 ! ! D38 D(5,9,10,7) -0.1258 -DE/DX = 0.0 ! ! D39 D(5,9,10,13) 179.2257 -DE/DX = 0.0 ! ! D40 D(14,9,10,7) -179.9539 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) -0.6024 -DE/DX = 0.0 ! ! D42 D(5,9,14,15) -179.7179 -DE/DX = 0.0 ! ! D43 D(5,9,14,16) -0.4674 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 0.0945 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) 179.3451 -DE/DX = 0.0 ! ! D46 D(7,10,13,17) -0.1539 -DE/DX = 0.0 ! ! D47 D(7,10,13,18) 178.7659 -DE/DX = 0.0 ! ! D48 D(9,10,13,17) -179.442 -DE/DX = 0.0 ! ! D49 D(9,10,13,18) -0.5222 -DE/DX = 0.0 ! ! D50 D(7,11,12,5) 3.5645 -DE/DX = 0.0 ! ! D51 D(19,11,12,5) -107.8259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597826 1.411046 -0.042181 2 6 0 0.189216 0.176623 -0.376773 3 1 0 1.055347 1.683382 0.900963 4 1 0 0.258643 -0.704283 0.243207 5 6 0 -0.383662 0.049227 -1.772917 6 1 0 -0.677474 -0.979897 -2.061199 7 6 0 0.384235 2.474291 -1.068132 8 1 0 0.716360 3.478425 -0.749767 9 6 0 -1.486473 1.090427 -1.947706 10 6 0 -1.046269 2.451338 -1.550951 11 16 0 1.377370 1.909506 -2.559973 12 8 0 0.685451 0.360068 -2.692541 13 6 0 -1.801544 3.550625 -1.615377 14 6 0 -2.694830 0.770340 -2.411602 15 1 0 -3.490363 1.490960 -2.548133 16 1 0 -2.977618 -0.232141 -2.700973 17 1 0 -1.454347 4.532072 -1.328348 18 1 0 -2.820022 3.552682 -1.976732 19 8 0 0.990451 2.758858 -3.677354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342652 0.000000 3 H 1.083057 2.157108 0.000000 4 H 2.161274 1.079440 2.601600 0.000000 5 C 2.411082 1.514476 3.448310 2.246128 0.000000 6 H 3.379265 2.219455 4.343976 2.502512 1.108390 7 C 1.492879 2.407341 2.225593 3.440744 2.639568 8 H 2.188330 3.364358 2.462114 4.323257 3.743832 9 C 2.842204 2.472004 3.863595 3.326637 1.526709 10 C 2.462040 2.842437 3.319402 3.857427 2.501690 11 S 2.682430 3.030010 3.483232 3.992651 2.679800 12 O 2.852480 2.375433 3.847240 3.151765 1.444068 13 C 3.579067 4.108668 4.240329 5.079660 3.780872 14 C 4.106853 3.579211 5.086311 4.236216 2.503881 15 H 4.795776 4.470077 5.709358 5.163886 3.511573 16 H 4.749003 3.949409 5.736548 4.400511 2.769308 17 H 3.950499 4.751497 4.402661 5.729182 4.630324 18 H 4.473341 4.797203 5.176282 5.703338 4.272188 19 O 3.896823 4.266585 4.703386 5.282015 3.585689 6 7 8 9 10 6 H 0.000000 7 C 3.747642 0.000000 8 H 4.851727 1.104513 0.000000 9 C 2.225668 2.487625 3.462668 0.000000 10 C 3.488515 1.509961 2.191726 1.484343 0.000000 11 S 3.580476 1.879066 2.485012 3.040948 2.680622 12 O 2.012874 2.683165 3.674163 2.409452 2.945419 13 C 4.689128 2.497118 2.663519 2.502456 1.335299 14 C 2.693666 3.766829 4.661720 1.333334 2.506836 15 H 3.775524 4.262610 4.988051 2.129909 2.808966 16 H 2.501822 4.614434 5.587573 2.130753 3.500531 17 H 5.614481 2.771742 2.481309 3.497078 2.132025 18 H 5.014172 3.500820 3.743922 2.800339 2.130833 19 O 4.401388 2.693792 3.027155 3.451159 2.960470 11 12 13 14 15 11 S 0.000000 12 O 1.702083 0.000000 13 C 3.700139 4.186297 0.000000 14 C 4.231138 3.416658 3.026866 0.000000 15 H 4.885708 4.328648 2.822120 1.082038 0.000000 16 H 4.855148 3.710642 4.107431 1.081052 1.804257 17 H 4.051342 4.883172 1.079893 4.106441 3.857667 18 H 4.545140 4.795155 1.080685 2.818903 2.241998 19 O 1.455900 2.610953 3.560039 4.374657 4.791701 16 17 18 19 16 H 0.000000 17 H 5.186730 0.000000 18 H 3.856714 1.801298 0.000000 19 O 5.064086 3.826114 4.247585 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 0.349140 -0.985955 1.704369 2 6 0 -0.139913 -1.910840 0.862865 3 1 0 0.656898 -1.171475 2.726074 4 1 0 -0.293319 -2.955334 1.088007 5 6 0 -0.459815 -1.404333 -0.528089 6 1 0 -0.820135 -2.180547 -1.232496 7 6 0 0.458311 0.401447 1.164106 8 1 0 0.847454 1.136723 1.890663 9 6 0 -1.376042 -0.188931 -0.409070 10 6 0 -0.851984 0.822285 0.542813 11 16 0 1.629917 0.257402 -0.297905 12 8 0 0.788993 -0.977083 -1.113980 13 6 0 -1.442172 1.985826 0.827194 14 6 0 -2.509528 -0.086461 -1.103686 15 1 0 -3.172298 0.766419 -1.039373 16 1 0 -2.855626 -0.840040 -1.797233 17 1 0 -1.035394 2.709285 1.518068 18 1 0 -2.369598 2.308723 0.376085 19 8 0 1.560428 1.515780 -1.026810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572602 1.1200860 0.9691301 ********************************************************************** 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 -- -1.17309 -1.11267 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78179 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01789 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11654 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21185 0.21348 0.22116 0.22384 0.22820 Alpha virt. eigenvalues -- 0.23227 0.23515 0.26768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095656 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250176 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850330 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.835806 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843422 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851080 7 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821070 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047148 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912277 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822515 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572403 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360126 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311765 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843084 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839182 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837230 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652737 Mulliken charges: 1 1 C -0.095656 2 C -0.250176 3 H 0.149670 4 H 0.164194 5 C 0.156578 6 H 0.148920 7 C -0.414695 8 H 0.178930 9 C -0.047148 10 C 0.087723 11 S 1.177485 12 O -0.572403 13 C -0.360126 14 C -0.311765 15 H 0.160702 16 H 0.156916 17 H 0.160818 18 H 0.162770 19 O -0.652737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054014 2 C -0.085981 5 C 0.305498 7 C -0.235765 9 C -0.047148 10 C 0.087723 11 S 1.177485 12 O -0.572403 13 C -0.036537 14 C 0.005853 19 O -0.652737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7584 Y= -1.5136 Z= 3.5027 Tot= 3.8904 N-N= 3.528251944980D+02 E-N=-6.337223319965D+02 KE=-3.453667042865D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|ST3515|25-Jan-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.5978255269,1.4110458371,-0.0421810108|C,0.18921 60772,0.1766229094,-0.3767728596|H,1.0553473013,1.6833820126,0.9009627 399|H,0.2586430301,-0.7042830164,0.2432069487|C,-0.3836620491,0.049227 3391,-1.7729170763|H,-0.6774739879,-0.9798965788,-2.0611991111|C,0.384 2346767,2.4742911032,-1.0681321275|H,0.7163596742,3.4784252938,-0.7497 67379|C,-1.4864733097,1.0904268805,-1.9477062209|C,-1.0462691375,2.451 3381341,-1.550950861|S,1.3773704171,1.909506464,-2.5599727201|O,0.6854 512377,0.3600680543,-2.6925410764|C,-1.8015440419,3.5506250107,-1.6153 767574|C,-2.6948298155,0.7703401101,-2.4116021631|H,-3.4903627267,1.49 09600055,-2.5481329283|H,-2.9776183312,-0.2321408069,-2.7009726374|H,- 1.4543472944,4.5320715018,-1.3283481273|H,-2.8200222607,3.5526820791,- 1.9767319259|O,0.9904506733,2.7588579968,-3.6773537767||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0323589|RMSD=4.132e-009|RMSF=1.273e-005|Dip ole=-0.0154919,-0.0345726,1.5301252|PG=C01 [X(C8H8O2S1)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 09:51:55 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5978255269,1.4110458371,-0.0421810108 C,0,0.1892160772,0.1766229094,-0.3767728596 H,0,1.0553473013,1.6833820126,0.9009627399 H,0,0.2586430301,-0.7042830164,0.2432069487 C,0,-0.3836620491,0.0492273391,-1.7729170763 H,0,-0.6774739879,-0.9798965788,-2.0611991111 C,0,0.3842346767,2.4742911032,-1.0681321275 H,0,0.7163596742,3.4784252938,-0.749767379 C,0,-1.4864733097,1.0904268805,-1.9477062209 C,0,-1.0462691375,2.4513381341,-1.550950861 S,0,1.3773704171,1.909506464,-2.5599727201 O,0,0.6854512377,0.3600680543,-2.6925410764 C,0,-1.8015440419,3.5506250107,-1.6153767574 C,0,-2.6948298155,0.7703401101,-2.4116021631 H,0,-3.4903627267,1.4909600055,-2.5481329283 H,0,-2.9776183312,-0.2321408069,-2.7009726374 H,0,-1.4543472944,4.5320715018,-1.3283481273 H,0,-2.8200222607,3.5526820791,-1.9767319259 O,0,0.9904506733,2.7588579968,-3.6773537767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0831 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4929 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0794 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1084 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.5267 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4441 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.51 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.8791 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.4843 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.7021 calculate D2E/DX2 analytically ! ! R16 R(11,19) 1.4559 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.082 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.2224 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.1039 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.6726 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 125.9862 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 114.9728 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 119.0229 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 114.7174 calculate D2E/DX2 analytically ! ! A8 A(2,5,9) 108.7485 calculate D2E/DX2 analytically ! ! A9 A(2,5,12) 106.7929 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 114.3281 calculate D2E/DX2 analytically ! ! A11 A(6,5,12) 103.3252 calculate D2E/DX2 analytically ! ! A12 A(9,5,12) 108.3655 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 113.9774 calculate D2E/DX2 analytically ! ! A14 A(1,7,10) 110.1491 calculate D2E/DX2 analytically ! ! A15 A(1,7,11) 104.8284 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 113.0081 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 110.0699 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 104.0213 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 112.3618 calculate D2E/DX2 analytically ! ! A20 A(5,9,14) 122.056 calculate D2E/DX2 analytically ! ! A21 A(10,9,14) 125.5819 calculate D2E/DX2 analytically ! ! A22 A(7,10,9) 112.3563 calculate D2E/DX2 analytically ! ! A23 A(7,10,13) 122.6001 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 125.0404 calculate D2E/DX2 analytically ! ! A25 A(7,11,12) 96.9264 calculate D2E/DX2 analytically ! ! A26 A(7,11,19) 107.0688 calculate D2E/DX2 analytically ! ! A27 A(12,11,19) 111.3003 calculate D2E/DX2 analytically ! ! A28 A(5,12,11) 116.5713 calculate D2E/DX2 analytically ! ! A29 A(10,13,17) 123.6091 calculate D2E/DX2 analytically ! ! A30 A(10,13,18) 123.4194 calculate D2E/DX2 analytically ! ! A31 A(17,13,18) 112.9637 calculate D2E/DX2 analytically ! ! A32 A(9,14,15) 123.3892 calculate D2E/DX2 analytically ! ! A33 A(9,14,16) 123.5603 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.0468 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.1119 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -178.3144 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -179.4949 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 2.0788 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 178.9697 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,10) 50.7374 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,11) -60.6153 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) -0.6642 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,10) -128.8965 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,11) 119.7508 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 177.3797 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,9) -53.188 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,12) 63.5549 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -1.164 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,9) 128.2683 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,12) -114.9889 calculate D2E/DX2 analytically ! ! D17 D(2,5,9,10) 50.4181 calculate D2E/DX2 analytically ! ! D18 D(2,5,9,14) -129.7468 calculate D2E/DX2 analytically ! ! D19 D(6,5,9,10) -179.9344 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,14) -0.0993 calculate D2E/DX2 analytically ! ! D21 D(12,5,9,10) -65.3138 calculate D2E/DX2 analytically ! ! D22 D(12,5,9,14) 114.5212 calculate D2E/DX2 analytically ! ! D23 D(2,5,12,11) -59.7477 calculate D2E/DX2 analytically ! ! D24 D(6,5,12,11) 178.8978 calculate D2E/DX2 analytically ! ! D25 D(9,5,12,11) 57.2489 calculate D2E/DX2 analytically ! ! D26 D(1,7,10,9) -50.0177 calculate D2E/DX2 analytically ! ! D27 D(1,7,10,13) 130.6126 calculate D2E/DX2 analytically ! ! D28 D(8,7,10,9) -178.7798 calculate D2E/DX2 analytically ! ! D29 D(8,7,10,13) 1.8505 calculate D2E/DX2 analytically ! ! D30 D(11,7,10,9) 61.8589 calculate D2E/DX2 analytically ! ! D31 D(11,7,10,13) -117.5108 calculate D2E/DX2 analytically ! ! D32 D(1,7,11,12) 53.7448 calculate D2E/DX2 analytically ! ! D33 D(1,7,11,19) 168.5849 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,12) 176.7201 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,19) -68.4398 calculate D2E/DX2 analytically ! ! D36 D(10,7,11,12) -61.9379 calculate D2E/DX2 analytically ! ! D37 D(10,7,11,19) 52.9022 calculate D2E/DX2 analytically ! ! D38 D(5,9,10,7) -0.1258 calculate D2E/DX2 analytically ! ! D39 D(5,9,10,13) 179.2257 calculate D2E/DX2 analytically ! ! D40 D(14,9,10,7) -179.9539 calculate D2E/DX2 analytically ! ! D41 D(14,9,10,13) -0.6024 calculate D2E/DX2 analytically ! ! D42 D(5,9,14,15) -179.7179 calculate D2E/DX2 analytically ! ! D43 D(5,9,14,16) -0.4674 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 0.0945 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) 179.3451 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,17) -0.1539 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,18) 178.7659 calculate D2E/DX2 analytically ! ! D48 D(9,10,13,17) -179.442 calculate D2E/DX2 analytically ! ! D49 D(9,10,13,18) -0.5222 calculate D2E/DX2 analytically ! ! D50 D(7,11,12,5) 3.5645 calculate D2E/DX2 analytically ! ! D51 D(19,11,12,5) -107.8259 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 0.597826 1.411046 -0.042181 2 6 0 0.189216 0.176623 -0.376773 3 1 0 1.055347 1.683382 0.900963 4 1 0 0.258643 -0.704283 0.243207 5 6 0 -0.383662 0.049227 -1.772917 6 1 0 -0.677474 -0.979897 -2.061199 7 6 0 0.384235 2.474291 -1.068132 8 1 0 0.716360 3.478425 -0.749767 9 6 0 -1.486473 1.090427 -1.947706 10 6 0 -1.046269 2.451338 -1.550951 11 16 0 1.377370 1.909506 -2.559973 12 8 0 0.685451 0.360068 -2.692541 13 6 0 -1.801544 3.550625 -1.615377 14 6 0 -2.694830 0.770340 -2.411602 15 1 0 -3.490363 1.490960 -2.548133 16 1 0 -2.977618 -0.232141 -2.700973 17 1 0 -1.454347 4.532072 -1.328348 18 1 0 -2.820022 3.552682 -1.976732 19 8 0 0.990451 2.758858 -3.677354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342652 0.000000 3 H 1.083057 2.157108 0.000000 4 H 2.161274 1.079440 2.601600 0.000000 5 C 2.411082 1.514476 3.448310 2.246128 0.000000 6 H 3.379265 2.219455 4.343976 2.502512 1.108390 7 C 1.492879 2.407341 2.225593 3.440744 2.639568 8 H 2.188330 3.364358 2.462114 4.323257 3.743832 9 C 2.842204 2.472004 3.863595 3.326637 1.526709 10 C 2.462040 2.842437 3.319402 3.857427 2.501690 11 S 2.682430 3.030010 3.483232 3.992651 2.679800 12 O 2.852480 2.375433 3.847240 3.151765 1.444068 13 C 3.579067 4.108668 4.240329 5.079660 3.780872 14 C 4.106853 3.579211 5.086311 4.236216 2.503881 15 H 4.795776 4.470077 5.709358 5.163886 3.511573 16 H 4.749003 3.949409 5.736548 4.400511 2.769308 17 H 3.950499 4.751497 4.402661 5.729182 4.630324 18 H 4.473341 4.797203 5.176282 5.703338 4.272188 19 O 3.896823 4.266585 4.703386 5.282015 3.585689 6 7 8 9 10 6 H 0.000000 7 C 3.747642 0.000000 8 H 4.851727 1.104513 0.000000 9 C 2.225668 2.487625 3.462668 0.000000 10 C 3.488515 1.509961 2.191726 1.484343 0.000000 11 S 3.580476 1.879066 2.485012 3.040948 2.680622 12 O 2.012874 2.683165 3.674163 2.409452 2.945419 13 C 4.689128 2.497118 2.663519 2.502456 1.335299 14 C 2.693666 3.766829 4.661720 1.333334 2.506836 15 H 3.775524 4.262610 4.988051 2.129909 2.808966 16 H 2.501822 4.614434 5.587573 2.130753 3.500531 17 H 5.614481 2.771742 2.481309 3.497078 2.132025 18 H 5.014172 3.500820 3.743922 2.800339 2.130833 19 O 4.401388 2.693792 3.027155 3.451159 2.960470 11 12 13 14 15 11 S 0.000000 12 O 1.702083 0.000000 13 C 3.700139 4.186297 0.000000 14 C 4.231138 3.416658 3.026866 0.000000 15 H 4.885708 4.328648 2.822120 1.082038 0.000000 16 H 4.855148 3.710642 4.107431 1.081052 1.804257 17 H 4.051342 4.883172 1.079893 4.106441 3.857667 18 H 4.545140 4.795155 1.080685 2.818903 2.241998 19 O 1.455900 2.610953 3.560039 4.374657 4.791701 16 17 18 19 16 H 0.000000 17 H 5.186730 0.000000 18 H 3.856714 1.801298 0.000000 19 O 5.064086 3.826114 4.247585 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 0.349140 -0.985955 1.704369 2 6 0 -0.139913 -1.910840 0.862865 3 1 0 0.656898 -1.171475 2.726074 4 1 0 -0.293319 -2.955334 1.088007 5 6 0 -0.459815 -1.404333 -0.528089 6 1 0 -0.820135 -2.180547 -1.232496 7 6 0 0.458311 0.401447 1.164106 8 1 0 0.847454 1.136723 1.890663 9 6 0 -1.376042 -0.188931 -0.409070 10 6 0 -0.851984 0.822285 0.542813 11 16 0 1.629917 0.257402 -0.297905 12 8 0 0.788993 -0.977083 -1.113980 13 6 0 -1.442172 1.985826 0.827194 14 6 0 -2.509528 -0.086461 -1.103686 15 1 0 -3.172298 0.766419 -1.039373 16 1 0 -2.855626 -0.840040 -1.797233 17 1 0 -1.035394 2.709285 1.518068 18 1 0 -2.369598 2.308723 0.376085 19 8 0 1.560428 1.515780 -1.026810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572602 1.1200860 0.9691301 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 352.8251944980 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: "H:\Yr 3 TS Comp Lab\Exercise 3\Extra\nProduct Exo min 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588707165E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-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=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17309 -1.11267 -1.03892 -1.01203 -0.98349 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79888 -0.78179 -0.71129 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55692 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32185 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01789 0.03446 0.04164 Alpha virt. eigenvalues -- 0.06333 0.11374 0.11654 0.12697 0.13546 Alpha virt. eigenvalues -- 0.13604 0.14833 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20385 0.20428 0.20696 0.20982 Alpha virt. eigenvalues -- 0.21185 0.21348 0.22116 0.22384 0.22820 Alpha virt. eigenvalues -- 0.23227 0.23515 0.26768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095656 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.250176 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850330 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.835806 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843422 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851080 7 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.414695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821070 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.047148 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.912277 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822515 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572403 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.360126 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.311765 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839298 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843084 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.839182 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837230 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 S 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652737 Mulliken charges: 1 1 C -0.095656 2 C -0.250176 3 H 0.149670 4 H 0.164194 5 C 0.156578 6 H 0.148920 7 C -0.414695 8 H 0.178930 9 C -0.047148 10 C 0.087723 11 S 1.177485 12 O -0.572403 13 C -0.360126 14 C -0.311765 15 H 0.160702 16 H 0.156916 17 H 0.160818 18 H 0.162770 19 O -0.652737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054014 2 C -0.085981 5 C 0.305498 7 C -0.235765 9 C -0.047148 10 C 0.087723 11 S 1.177485 12 O -0.572403 13 C -0.036537 14 C 0.005853 19 O -0.652737 APT charges: 1 1 C -0.051621 2 C -0.365495 3 H 0.173202 4 H 0.202670 5 C 0.368601 6 H 0.104667 7 C -0.547288 8 H 0.170825 9 C -0.046856 10 C 0.177824 11 S 1.409728 12 O -0.772992 13 C -0.468814 14 C -0.393336 15 H 0.170107 16 H 0.202105 17 H 0.205949 18 H 0.175467 19 O -0.714735 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121581 2 C -0.162825 5 C 0.473268 7 C -0.376463 9 C -0.046856 10 C 0.177824 11 S 1.409728 12 O -0.772992 13 C -0.087398 14 C -0.021123 19 O -0.714735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7584 Y= -1.5136 Z= 3.5027 Tot= 3.8904 N-N= 3.528251944980D+02 E-N=-6.337223319974D+02 KE=-3.453667042868D+01 Exact polarizability: 89.172 7.487 110.073 9.826 12.792 79.809 Approx polarizability: 63.263 7.827 92.944 9.997 9.843 63.870 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3895 -0.1464 -0.0402 0.8267 1.0105 1.5794 Low frequencies --- 55.7023 111.1176 177.5479 Diagonal vibrational polarizability: 31.2388606 11.5900674 24.4080367 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 -- 55.7023 111.1176 177.5479 Red. masses -- 4.0859 6.3258 5.3454 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3185 4.3199 4.9821 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 -0.02 0.03 0.08 -0.04 -0.09 -0.01 -0.16 0.04 -0.08 3 1 0.06 0.06 0.03 -0.04 -0.17 0.02 -0.30 -0.02 0.00 4 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 -0.31 0.06 -0.10 5 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 0.08 0.08 -0.13 6 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 0.11 0.14 -0.21 7 6 0.04 0.02 0.00 0.02 -0.11 0.09 0.01 0.01 -0.02 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 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 0.09 0.04 0.06 12 8 0.02 -0.09 0.05 0.08 -0.07 0.09 0.22 -0.07 0.09 13 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 -0.05 -0.03 0.13 14 6 0.19 0.16 -0.23 0.09 0.06 -0.02 -0.11 -0.06 0.18 15 1 0.26 0.23 -0.33 0.12 0.09 -0.02 -0.21 -0.15 0.36 16 1 0.24 0.21 -0.30 0.07 0.08 -0.04 -0.16 -0.08 0.23 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 -- 226.3951 293.3257 302.7485 Red. masses -- 7.0799 6.4213 3.2784 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5803 5.3071 5.5018 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 0.22 -0.06 -0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 3 1 0.21 -0.15 -0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 4 1 0.46 -0.13 -0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 5 6 0.02 0.04 -0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 6 1 -0.01 0.07 -0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 7 6 -0.11 0.01 0.13 0.00 -0.10 0.00 0.00 0.01 0.01 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 16 -0.04 0.02 0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 12 8 -0.07 0.15 -0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 13 6 -0.01 0.09 -0.09 0.18 -0.01 0.07 0.13 0.08 0.15 14 6 0.04 0.09 -0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 15 1 0.05 0.10 -0.03 -0.04 -0.14 -0.26 -0.10 -0.35 -0.25 16 1 0.10 0.15 -0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 17 1 -0.02 0.13 -0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 18 1 0.06 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 -- 345.4540 363.7025 392.4448 Red. masses -- 3.5132 6.8677 2.6571 Frc consts -- 0.2470 0.5353 0.2411 IR Inten -- 0.8998 35.0276 2.5056 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 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 3 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 4 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 6 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 7 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 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 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 12 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 13 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 14 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 15 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 16 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 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 -- 445.4411 470.6456 512.2586 Red. masses -- 3.3254 2.9835 3.6149 Frc consts -- 0.3888 0.3894 0.5589 IR Inten -- 12.2066 7.9517 10.0230 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 -0.03 0.03 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 3 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 4 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 5 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 7 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 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 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 12 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 13 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 14 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 15 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 16 1 -0.23 -0.23 0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 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 -- 562.0216 614.5753 618.2742 Red. masses -- 2.7389 1.8403 1.2965 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0150 6.2823 5.1180 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 0.07 0.08 -0.11 0.00 0.03 -0.07 0.02 -0.06 0.02 3 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 -0.02 0.05 -0.01 4 1 0.32 0.02 -0.19 0.08 0.04 0.01 0.10 -0.07 0.03 5 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 -0.02 -0.03 0.03 6 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 -0.05 -0.04 0.05 7 6 0.14 0.06 0.07 0.04 0.10 0.02 0.02 0.00 -0.04 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 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 12 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 -0.06 0.01 0.03 13 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.00 14 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 0.01 0.00 0.01 15 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 -0.34 -0.32 0.54 16 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 0.34 0.29 -0.47 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 -- 630.4603 698.0934 751.3072 Red. masses -- 6.4438 3.5331 4.7983 Frc consts -- 1.5091 1.0144 1.5958 IR Inten -- 59.7768 47.4061 3.1253 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 -0.04 0.00 -0.02 -0.06 0.05 -0.03 -0.03 0.05 -0.02 3 1 0.25 -0.07 -0.13 0.34 -0.26 -0.16 0.25 -0.22 -0.05 4 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 -0.13 0.05 -0.06 5 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 0.04 0.02 -0.01 6 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 0.08 0.05 -0.06 7 6 -0.07 0.04 0.06 -0.15 0.10 0.28 -0.05 0.01 0.15 8 1 -0.04 0.06 -0.01 -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 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 -0.01 -0.01 -0.02 12 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 0.09 -0.03 -0.07 13 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.02 14 6 0.06 -0.01 0.04 0.05 -0.03 0.03 -0.02 0.01 -0.04 15 1 0.12 0.03 0.22 0.07 -0.02 0.18 -0.02 0.01 -0.02 16 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 0.20 0.22 -0.37 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 -- 821.3022 837.5897 864.4635 Red. masses -- 2.3184 3.9208 1.8655 Frc consts -- 0.9214 1.6206 0.8214 IR Inten -- 14.0382 3.1137 15.1004 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 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 3 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 4 1 -0.51 0.06 0.33 -0.35 0.25 -0.13 0.51 -0.08 -0.08 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 7 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 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 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 13 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 14 6 -0.12 0.00 -0.08 0.08 -0.05 0.02 -0.05 -0.03 -0.06 15 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 16 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 17 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 18 1 -0.05 -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 -- 932.0413 948.8065 966.8584 Red. masses -- 1.7887 1.5848 1.5876 Frc consts -- 0.9155 0.8406 0.8744 IR Inten -- 7.2863 9.8306 3.2001 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 0.05 0.02 0.00 0.06 0.01 -0.03 0.12 -0.04 -0.05 3 1 0.18 0.05 -0.01 0.13 0.10 -0.05 0.63 -0.19 -0.23 4 1 -0.13 0.10 0.26 -0.30 0.08 0.03 -0.53 0.09 0.12 5 6 -0.02 -0.15 -0.09 0.00 0.05 0.01 0.02 0.02 0.00 6 1 0.11 -0.15 -0.11 -0.09 0.07 0.03 -0.05 0.03 0.01 7 6 -0.08 -0.05 -0.03 -0.12 -0.02 -0.05 0.06 0.02 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 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 12 8 0.02 0.03 0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.02 13 6 0.04 0.00 0.02 0.11 0.00 0.08 -0.04 -0.01 -0.03 14 6 -0.03 0.12 0.05 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 15 1 -0.41 -0.20 -0.38 0.21 0.09 0.19 0.02 0.01 0.03 16 1 0.47 -0.26 0.15 -0.21 0.13 -0.07 -0.06 0.02 -0.01 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 -- 1029.6163 1035.8704 1042.0011 Red. masses -- 1.3842 3.1500 1.4141 Frc consts -- 0.8645 1.9914 0.9046 IR Inten -- 15.0225 67.2370 132.1949 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 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 3 1 0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 4 1 -0.01 0.01 0.04 0.09 -0.11 -0.44 0.01 -0.01 -0.12 5 6 -0.03 -0.01 0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 1 -0.03 0.01 0.00 0.45 -0.13 0.01 0.09 -0.11 0.11 7 6 0.01 -0.01 -0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 8 1 -0.05 -0.04 0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 9 6 -0.01 0.00 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 16 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 12 8 0.02 0.01 -0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 13 6 -0.09 -0.07 0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 14 6 0.03 0.02 -0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 15 1 -0.08 -0.08 0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 16 1 -0.10 -0.07 0.13 0.00 -0.26 0.33 0.37 0.26 -0.45 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 -- 1060.8463 1073.9752 1091.9195 Red. masses -- 2.0668 2.3492 1.9634 Frc consts -- 1.3704 1.5964 1.3792 IR Inten -- 9.5359 139.2510 118.2168 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 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 3 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 4 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 5 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 6 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 7 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 8 1 -0.05 -0.35 0.27 -0.23 -0.34 0.42 0.45 0.44 -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 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 12 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 13 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 14 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 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 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 17 1 -0.02 -0.03 0.04 0.10 -0.09 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 -- 1118.5049 1145.9188 1195.4547 Red. masses -- 1.7399 1.1685 1.4601 Frc consts -- 1.2824 0.9040 1.2294 IR Inten -- 52.4365 3.5794 6.0940 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 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 3 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 4 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 7 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 8 1 0.73 -0.29 -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 0.05 10 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 11 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 12 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 13 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 14 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 15 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 16 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 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 -- 1198.6085 1225.2807 1258.0099 Red. masses -- 1.5010 2.2687 1.8266 Frc consts -- 1.2705 2.0068 1.7032 IR Inten -- 20.4791 13.9295 41.9646 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 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 3 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 4 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 7 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 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 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 11 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 13 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 14 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 15 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 16 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 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 -- 1311.3283 1312.6577 1330.4573 Red. masses -- 2.2565 2.4266 1.1563 Frc consts -- 2.2862 2.4635 1.2059 IR Inten -- 16.4438 0.2349 18.1656 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 2 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 3 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 0.01 0.03 0.00 4 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.00 0.00 0.00 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 6 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 0.06 -0.04 0.02 7 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 8 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 9 6 0.00 0.00 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.04 0.01 14 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 15 1 -0.01 -0.01 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 16 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 17 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 18 1 0.00 0.15 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 -- 1350.8209 1736.9352 1790.8931 Red. masses -- 1.4490 8.5746 9.7412 Frc consts -- 1.5578 15.2416 18.4079 IR Inten -- 40.1879 6.4324 6.4822 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 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 3 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 4 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 5 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 6 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 7 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 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 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 10 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 14 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 15 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 16 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 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 -- 1803.4285 2705.5310 2720.1779 Red. masses -- 9.9229 1.0676 1.0705 Frc consts -- 19.0145 4.6042 4.6667 IR Inten -- 0.5027 55.5886 40.0880 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 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 4 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 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 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 14 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 16 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 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 -0.15 0.06 -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 -- 2723.7083 2729.3732 2757.8620 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7990 4.8051 IR Inten -- 78.8214 75.8001 100.4104 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 0.00 0.00 0.00 -0.01 -0.03 0.00 3 1 0.00 0.00 0.01 0.01 -0.01 0.04 0.25 -0.14 0.83 4 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.44 -0.09 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.07 -0.06 0.01 0.02 0.01 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.01 0.06 0.02 0.05 0.00 0.00 0.00 14 6 -0.02 0.08 0.04 0.00 -0.01 -0.01 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 1 -0.25 -0.43 -0.43 0.05 0.08 0.08 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 -- 2773.0347 2781.0418 2789.7251 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4794 169.5454 124.1709 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 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 1 -0.13 0.07 -0.42 0.01 0.00 0.03 0.02 -0.01 0.05 4 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 -0.01 -0.07 0.01 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.01 0.02 -0.05 -0.01 14 6 0.01 0.00 0.00 0.05 0.00 0.03 0.02 0.00 0.02 15 1 -0.05 0.06 0.00 -0.37 0.48 0.04 -0.19 0.24 0.02 16 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 -0.10 -0.22 -0.20 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1329.694371611.252371862.22794 X 0.99514 -0.07497 0.06378 Y 0.07166 0.99603 0.05282 Z -0.06748 -0.04800 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12009 0.96913 Zero-point vibrational energy 353111.1 (Joules/Mol) 84.39557 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.14 159.87 255.45 325.73 422.03 (Kelvin) 435.59 497.03 523.29 564.64 640.89 677.15 737.03 808.62 884.24 889.56 907.09 1004.40 1080.96 1181.67 1205.10 1243.77 1341.00 1365.12 1391.09 1481.39 1490.38 1499.21 1526.32 1545.21 1571.03 1609.28 1648.72 1719.99 1724.53 1762.90 1809.99 1886.71 1888.62 1914.23 1943.53 2499.06 2576.69 2594.73 3892.65 3913.72 3918.80 3926.95 3967.94 3989.77 4001.29 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112671 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.975 95.483 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.449 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143903D-45 -45.841931 -105.554948 Total V=0 0.104803D+17 16.020376 36.888278 Vib (Bot) 0.235090D-59 -59.628766 -137.300308 Vib (Bot) 1 0.370905D+01 0.569262 1.310775 Vib (Bot) 2 0.184276D+01 0.265469 0.611264 Vib (Bot) 3 0.113220D+01 0.053923 0.124162 Vib (Bot) 4 0.871339D+00 -0.059813 -0.137724 Vib (Bot) 5 0.650761D+00 -0.186578 -0.429612 Vib (Bot) 6 0.627192D+00 -0.202599 -0.466502 Vib (Bot) 7 0.535647D+00 -0.271121 -0.624280 Vib (Bot) 8 0.502711D+00 -0.298682 -0.687740 Vib (Bot) 9 0.456667D+00 -0.340401 -0.783802 Vib (Bot) 10 0.386404D+00 -0.412959 -0.950872 Vib (Bot) 11 0.358194D+00 -0.445881 -1.026680 Vib (Bot) 12 0.317333D+00 -0.498485 -1.147803 Vib (Bot) 13 0.275997D+00 -0.559096 -1.287365 Vib (Bot) 14 0.239315D+00 -0.621030 -1.429973 Vib (Bot) 15 0.236961D+00 -0.625323 -1.439859 Vib (V=0) 0.171215D+03 2.233541 5.142918 Vib (V=0) 1 0.424260D+01 0.627632 1.445176 Vib (V=0) 2 0.240939D+01 0.381907 0.879373 Vib (V=0) 3 0.173769D+01 0.239972 0.552557 Vib (V=0) 4 0.150461D+01 0.177423 0.408531 Vib (V=0) 5 0.132066D+01 0.120793 0.278135 Vib (V=0) 6 0.130210D+01 0.114646 0.263981 Vib (V=0) 7 0.123275D+01 0.090874 0.209245 Vib (V=0) 8 0.120903D+01 0.082436 0.189815 Vib (V=0) 9 0.117716D+01 0.070835 0.163104 Vib (V=0) 10 0.113191D+01 0.053811 0.123905 Vib (V=0) 11 0.111506D+01 0.047300 0.108911 Vib (V=0) 12 0.109220D+01 0.038302 0.088194 Vib (V=0) 13 0.107112D+01 0.029837 0.068702 Vib (V=0) 14 0.105432D+01 0.022973 0.052897 Vib (V=0) 15 0.105331D+01 0.022556 0.051936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715024D+06 5.854321 13.480071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004284 0.000002505 0.000000471 2 6 -0.000005889 0.000007252 -0.000023348 3 1 0.000000022 -0.000002341 -0.000005321 4 1 0.000002239 -0.000003993 0.000007291 5 6 -0.000002052 0.000022240 0.000010431 6 1 0.000002084 -0.000005764 -0.000001126 7 6 -0.000045876 0.000014109 0.000032363 8 1 0.000003645 -0.000006943 -0.000006768 9 6 -0.000019796 -0.000001307 -0.000001297 10 6 0.000039290 0.000000549 0.000001841 11 16 0.000028687 0.000006848 -0.000010877 12 8 -0.000006015 -0.000021835 -0.000012933 13 6 -0.000009078 -0.000006381 0.000004934 14 6 0.000006250 -0.000003960 0.000017158 15 1 0.000004258 0.000001551 -0.000008350 16 1 0.000002659 0.000001665 -0.000003577 17 1 0.000000895 -0.000000323 -0.000003474 18 1 0.000003007 0.000000612 -0.000002564 19 8 -0.000008614 -0.000004484 0.000005148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045876 RMS 0.000012732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022557 RMS 0.000005364 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03560 0.03867 0.04373 0.04505 0.04939 Eigenvalues --- 0.05621 0.05753 0.08011 0.08482 0.08547 Eigenvalues --- 0.08718 0.09495 0.09668 0.09931 0.10449 Eigenvalues --- 0.10643 0.10689 0.13702 0.14379 0.15114 Eigenvalues --- 0.15566 0.16564 0.20020 0.25077 0.25909 Eigenvalues --- 0.26107 0.26826 0.26915 0.27070 0.27924 Eigenvalues --- 0.28085 0.28590 0.30250 0.32564 0.34544 Eigenvalues --- 0.36374 0.43385 0.48693 0.64546 0.77297 Eigenvalues --- 0.78142 Angle between quadratic step and forces= 45.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014113 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53724 0.00000 0.00000 0.00000 0.00000 2.53725 R2 2.04668 -0.00001 0.00000 -0.00002 -0.00002 2.04666 R3 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R4 2.03985 0.00001 0.00000 0.00004 0.00004 2.03988 R5 2.86194 -0.00001 0.00000 -0.00006 -0.00006 2.86189 R6 2.09455 0.00001 0.00000 0.00003 0.00003 2.09459 R7 2.88506 -0.00001 0.00000 -0.00002 -0.00002 2.88504 R8 2.72889 0.00000 0.00000 0.00002 0.00002 2.72892 R9 2.08723 -0.00001 0.00000 -0.00004 -0.00004 2.08719 R10 2.85341 -0.00002 0.00000 -0.00011 -0.00011 2.85330 R11 3.55092 0.00002 0.00000 0.00024 0.00024 3.55116 R12 2.80500 0.00000 0.00000 0.00002 0.00002 2.80502 R13 2.51964 -0.00001 0.00000 -0.00002 -0.00002 2.51962 R14 2.52335 0.00000 0.00000 0.00001 0.00001 2.52336 R15 3.21647 0.00001 0.00000 0.00009 0.00009 3.21656 R16 2.75125 0.00000 0.00000 0.00000 0.00000 2.75125 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R20 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 A1 2.18554 0.00000 0.00000 -0.00001 -0.00001 2.18553 A2 2.02640 0.00000 0.00000 -0.00001 -0.00001 2.02638 A3 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A4 2.19887 -0.00001 0.00000 -0.00007 -0.00007 2.19880 A5 2.00665 0.00001 0.00000 0.00004 0.00004 2.00670 A6 2.07734 0.00000 0.00000 0.00003 0.00003 2.07737 A7 2.00220 0.00000 0.00000 -0.00004 -0.00004 2.00216 A8 1.89802 0.00000 0.00000 0.00007 0.00007 1.89809 A9 1.86389 0.00000 0.00000 0.00000 0.00000 1.86389 A10 1.99540 0.00000 0.00000 0.00001 0.00001 1.99541 A11 1.80337 -0.00001 0.00000 -0.00005 -0.00005 1.80332 A12 1.89133 0.00000 0.00000 -0.00001 -0.00001 1.89132 A13 1.98928 0.00000 0.00000 0.00006 0.00006 1.98935 A14 1.92246 0.00000 0.00000 0.00011 0.00011 1.92258 A15 1.82960 0.00000 0.00000 -0.00010 -0.00010 1.82951 A16 1.97236 0.00000 0.00000 0.00009 0.00009 1.97246 A17 1.92108 0.00000 0.00000 -0.00010 -0.00010 1.92098 A18 1.81551 0.00000 0.00000 -0.00011 -0.00011 1.81540 A19 1.96108 0.00000 0.00000 -0.00002 -0.00002 1.96106 A20 2.13028 0.00000 0.00000 -0.00003 -0.00003 2.13025 A21 2.19182 0.00001 0.00000 0.00005 0.00005 2.19187 A22 1.96099 0.00001 0.00000 0.00005 0.00005 1.96104 A23 2.13977 0.00001 0.00000 0.00005 0.00005 2.13983 A24 2.18237 -0.00001 0.00000 -0.00010 -0.00010 2.18226 A25 1.69168 0.00000 0.00000 0.00003 0.00003 1.69172 A26 1.86870 -0.00001 0.00000 -0.00009 -0.00009 1.86861 A27 1.94256 0.00000 0.00000 -0.00013 -0.00013 1.94242 A28 2.03455 -0.00001 0.00000 -0.00009 -0.00009 2.03446 A29 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A30 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A31 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A32 2.15355 0.00000 0.00000 0.00000 0.00000 2.15355 A33 2.15653 0.00000 0.00000 -0.00001 -0.00001 2.15653 A34 1.97304 0.00000 0.00000 0.00001 0.00001 1.97305 D1 0.00195 0.00000 0.00000 0.00006 0.00006 0.00201 D2 -3.11217 0.00000 0.00000 0.00009 0.00009 -3.11209 D3 -3.13278 0.00000 0.00000 -0.00001 -0.00001 -3.13279 D4 0.03628 0.00000 0.00000 0.00002 0.00002 0.03630 D5 3.12361 0.00000 0.00000 0.00014 0.00014 3.12375 D6 0.88553 -0.00001 0.00000 -0.00014 -0.00014 0.88539 D7 -1.05794 0.00000 0.00000 -0.00001 -0.00001 -1.05795 D8 -0.01159 0.00000 0.00000 0.00008 0.00008 -0.01152 D9 -2.24967 0.00000 0.00000 -0.00020 -0.00020 -2.24987 D10 2.09005 0.00000 0.00000 -0.00008 -0.00008 2.08997 D11 3.09586 0.00000 0.00000 0.00004 0.00004 3.09590 D12 -0.92831 0.00000 0.00000 0.00009 0.00009 -0.92822 D13 1.10924 0.00001 0.00000 0.00011 0.00011 1.10935 D14 -0.02032 0.00000 0.00000 0.00006 0.00006 -0.02025 D15 2.23870 0.00000 0.00000 0.00011 0.00011 2.23882 D16 -2.00693 0.00001 0.00000 0.00014 0.00014 -2.00680 D17 0.87996 0.00000 0.00000 -0.00006 -0.00006 0.87990 D18 -2.26451 0.00000 0.00000 -0.00022 -0.00022 -2.26472 D19 -3.14045 0.00000 0.00000 -0.00004 -0.00004 -3.14049 D20 -0.00173 0.00000 0.00000 -0.00019 -0.00019 -0.00193 D21 -1.13994 -0.00001 0.00000 -0.00010 -0.00010 -1.14004 D22 1.99877 -0.00001 0.00000 -0.00025 -0.00025 1.99852 D23 -1.04279 0.00000 0.00000 0.00000 0.00000 -1.04280 D24 3.12236 0.00000 0.00000 0.00006 0.00006 3.12242 D25 0.99918 0.00000 0.00000 0.00008 0.00008 0.99926 D26 -0.87297 0.00001 0.00000 0.00015 0.00015 -0.87282 D27 2.27962 0.00000 0.00000 0.00019 0.00019 2.27981 D28 -3.12030 0.00000 0.00000 -0.00011 -0.00011 -3.12040 D29 0.03230 0.00000 0.00000 -0.00007 -0.00007 0.03223 D30 1.07964 0.00000 0.00000 0.00004 0.00004 1.07968 D31 -2.05095 0.00000 0.00000 0.00007 0.00007 -2.05088 D32 0.93802 0.00000 0.00000 0.00004 0.00004 0.93807 D33 2.94236 0.00000 0.00000 -0.00011 -0.00011 2.94225 D34 3.08435 0.00000 0.00000 0.00001 0.00001 3.08435 D35 -1.19450 0.00000 0.00000 -0.00015 -0.00015 -1.19465 D36 -1.08102 0.00000 0.00000 0.00000 0.00000 -1.08102 D37 0.92332 0.00000 0.00000 -0.00015 -0.00015 0.92316 D38 -0.00220 0.00000 0.00000 -0.00007 -0.00007 -0.00227 D39 3.12808 0.00000 0.00000 -0.00010 -0.00010 3.12797 D40 -3.14079 0.00000 0.00000 0.00009 0.00009 -3.14070 D41 -0.01051 0.00000 0.00000 0.00006 0.00006 -0.01046 D42 -3.13667 0.00001 0.00000 0.00032 0.00032 -3.13635 D43 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D44 0.00165 0.00001 0.00000 0.00015 0.00015 0.00180 D45 3.13016 0.00000 0.00000 -0.00010 -0.00010 3.13007 D46 -0.00269 0.00000 0.00000 0.00004 0.00004 -0.00265 D47 3.12005 0.00000 0.00000 -0.00009 -0.00009 3.11996 D48 -3.13185 0.00000 0.00000 0.00008 0.00008 -3.13177 D49 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D50 0.06221 0.00000 0.00000 -0.00003 -0.00003 0.06218 D51 -1.88192 0.00001 0.00000 0.00008 0.00008 -1.88183 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-1.802347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3427 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4929 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0794 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5145 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1084 -DE/DX = 0.0 ! ! R7 R(5,9) 1.5267 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4441 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1045 -DE/DX = 0.0 ! ! R10 R(7,10) 1.51 -DE/DX = 0.0 ! ! R11 R(7,11) 1.8791 -DE/DX = 0.0 ! ! R12 R(9,10) 1.4843 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3333 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3353 -DE/DX = 0.0 ! ! R15 R(11,12) 1.7021 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4559 -DE/DX = 0.0 ! ! R17 R(13,17) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0807 -DE/DX = 0.0 ! ! R19 R(14,15) 1.082 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2224 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.1039 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.6726 -DE/DX = 0.0 ! ! A4 A(1,2,4) 125.9862 -DE/DX = 0.0 ! ! A5 A(1,2,5) 114.9728 -DE/DX = 0.0 ! ! A6 A(4,2,5) 119.0229 -DE/DX = 0.0 ! ! A7 A(2,5,6) 114.7174 -DE/DX = 0.0 ! ! A8 A(2,5,9) 108.7485 -DE/DX = 0.0 ! ! A9 A(2,5,12) 106.7929 -DE/DX = 0.0 ! ! A10 A(6,5,9) 114.3281 -DE/DX = 0.0 ! ! A11 A(6,5,12) 103.3252 -DE/DX = 0.0 ! ! A12 A(9,5,12) 108.3655 -DE/DX = 0.0 ! ! A13 A(1,7,8) 113.9774 -DE/DX = 0.0 ! ! A14 A(1,7,10) 110.1491 -DE/DX = 0.0 ! ! A15 A(1,7,11) 104.8284 -DE/DX = 0.0 ! ! A16 A(8,7,10) 113.0081 -DE/DX = 0.0 ! ! A17 A(8,7,11) 110.0699 -DE/DX = 0.0 ! ! A18 A(10,7,11) 104.0213 -DE/DX = 0.0 ! ! A19 A(5,9,10) 112.3618 -DE/DX = 0.0 ! ! A20 A(5,9,14) 122.056 -DE/DX = 0.0 ! ! A21 A(10,9,14) 125.5819 -DE/DX = 0.0 ! ! A22 A(7,10,9) 112.3563 -DE/DX = 0.0 ! ! A23 A(7,10,13) 122.6001 -DE/DX = 0.0 ! ! A24 A(9,10,13) 125.0404 -DE/DX = 0.0 ! ! A25 A(7,11,12) 96.9264 -DE/DX = 0.0 ! ! A26 A(7,11,19) 107.0688 -DE/DX = 0.0 ! ! A27 A(12,11,19) 111.3003 -DE/DX = 0.0 ! ! A28 A(5,12,11) 116.5713 -DE/DX = 0.0 ! ! A29 A(10,13,17) 123.6091 -DE/DX = 0.0 ! ! A30 A(10,13,18) 123.4194 -DE/DX = 0.0 ! ! A31 A(17,13,18) 112.9637 -DE/DX = 0.0 ! ! A32 A(9,14,15) 123.3892 -DE/DX = 0.0 ! ! A33 A(9,14,16) 123.5603 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.0468 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.1119 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -178.3144 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -179.4949 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 2.0788 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 178.9697 -DE/DX = 0.0 ! ! D6 D(2,1,7,10) 50.7374 -DE/DX = 0.0 ! ! D7 D(2,1,7,11) -60.6153 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -0.6642 -DE/DX = 0.0 ! ! D9 D(3,1,7,10) -128.8965 -DE/DX = 0.0 ! ! D10 D(3,1,7,11) 119.7508 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 177.3797 -DE/DX = 0.0 ! ! D12 D(1,2,5,9) -53.188 -DE/DX = 0.0 ! ! D13 D(1,2,5,12) 63.5549 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -1.164 -DE/DX = 0.0 ! ! D15 D(4,2,5,9) 128.2683 -DE/DX = 0.0 ! ! D16 D(4,2,5,12) -114.9889 -DE/DX = 0.0 ! ! D17 D(2,5,9,10) 50.4181 -DE/DX = 0.0 ! ! D18 D(2,5,9,14) -129.7468 -DE/DX = 0.0 ! ! D19 D(6,5,9,10) -179.9344 -DE/DX = 0.0 ! ! D20 D(6,5,9,14) -0.0993 -DE/DX = 0.0 ! ! D21 D(12,5,9,10) -65.3138 -DE/DX = 0.0 ! ! D22 D(12,5,9,14) 114.5212 -DE/DX = 0.0 ! ! D23 D(2,5,12,11) -59.7477 -DE/DX = 0.0 ! ! D24 D(6,5,12,11) 178.8978 -DE/DX = 0.0 ! ! D25 D(9,5,12,11) 57.2489 -DE/DX = 0.0 ! ! D26 D(1,7,10,9) -50.0177 -DE/DX = 0.0 ! ! D27 D(1,7,10,13) 130.6126 -DE/DX = 0.0 ! ! D28 D(8,7,10,9) -178.7798 -DE/DX = 0.0 ! ! D29 D(8,7,10,13) 1.8505 -DE/DX = 0.0 ! ! D30 D(11,7,10,9) 61.8589 -DE/DX = 0.0 ! ! D31 D(11,7,10,13) -117.5108 -DE/DX = 0.0 ! ! D32 D(1,7,11,12) 53.7448 -DE/DX = 0.0 ! ! D33 D(1,7,11,19) 168.5849 -DE/DX = 0.0 ! ! D34 D(8,7,11,12) 176.7201 -DE/DX = 0.0 ! ! D35 D(8,7,11,19) -68.4398 -DE/DX = 0.0 ! ! D36 D(10,7,11,12) -61.9379 -DE/DX = 0.0 ! ! D37 D(10,7,11,19) 52.9022 -DE/DX = 0.0 ! ! D38 D(5,9,10,7) -0.1258 -DE/DX = 0.0 ! ! D39 D(5,9,10,13) 179.2257 -DE/DX = 0.0 ! ! D40 D(14,9,10,7) -179.9539 -DE/DX = 0.0 ! ! D41 D(14,9,10,13) -0.6024 -DE/DX = 0.0 ! ! D42 D(5,9,14,15) -179.7179 -DE/DX = 0.0 ! ! D43 D(5,9,14,16) -0.4674 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 0.0945 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) 179.3451 -DE/DX = 0.0 ! ! D46 D(7,10,13,17) -0.1539 -DE/DX = 0.0 ! ! D47 D(7,10,13,18) 178.7659 -DE/DX = 0.0 ! ! D48 D(9,10,13,17) -179.442 -DE/DX = 0.0 ! ! D49 D(9,10,13,18) -0.5222 -DE/DX = 0.0 ! ! D50 D(7,11,12,5) 3.5645 -DE/DX = 0.0 ! ! D51 D(19,11,12,5) -107.8259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|ST3515|25-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.5978255269,1.4110458371,-0.0421810108|C,0. 1892160772,0.1766229094,-0.3767728596|H,1.0553473013,1.6833820126,0.90 09627399|H,0.2586430301,-0.7042830164,0.2432069487|C,-0.3836620491,0.0 492273391,-1.7729170763|H,-0.6774739879,-0.9798965788,-2.0611991111|C, 0.3842346767,2.4742911032,-1.0681321275|H,0.7163596742,3.4784252938,-0 .749767379|C,-1.4864733097,1.0904268805,-1.9477062209|C,-1.0462691375, 2.4513381341,-1.550950861|S,1.3773704171,1.909506464,-2.5599727201|O,0 .6854512377,0.3600680543,-2.6925410764|C,-1.8015440419,3.5506250107,-1 .6153767574|C,-2.6948298155,0.7703401101,-2.4116021631|H,-3.4903627267 ,1.4909600055,-2.5481329283|H,-2.9776183312,-0.2321408069,-2.700972637 4|H,-1.4543472944,4.5320715018,-1.3283481273|H,-2.8200222607,3.5526820 791,-1.9767319259|O,0.9904506733,2.7588579968,-3.6773537767||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=7.830e-010|RMSF=1.273e-00 5|ZeroPoint=0.1344929|Thermal=0.1440862|Dipole=-0.0154919,-0.0345725,1 .5301252|DipoleDeriv=-0.1926556,-0.0719686,-0.0003167,0.0240546,0.1195 683,-0.2550673,-0.0526252,-0.0912459,-0.0817769,-0.3683885,-0.030005,0 .0046377,0.0504522,-0.4142041,0.1596234,0.0202799,0.0288747,-0.3138914 ,0.1873487,0.030256,0.0432697,0.0132353,0.0773309,0.0579676,0.0535955, 0.0742765,0.2549276,0.1634765,-0.016468,-0.0163325,-0.0255721,0.271468 6,-0.1085128,-0.03781,-0.1269416,0.1730643,0.7187219,0.1164235,-0.2428 814,-0.2446789,-0.1608342,-0.1400987,-0.1914049,-0.0918386,0.5479145,0 .0216629,0.0003743,0.018308,0.0225381,0.2413587,0.022361,0.051252,0.12 1404,0.0509788,-0.5006036,0.082673,0.1043021,-0.049104,-0.5019301,-0.0 427699,-0.0203878,0.1153155,-0.6393316,0.1280495,0.0344304,0.0374953,0 .0472549,0.2415653,0.1195862,0.0226063,0.0236309,0.1428602,-0.1800176, -0.0799854,-0.0090386,-0.0580034,0.1567587,0.0118696,-0.1028424,-0.032 418,-0.1173086,0.438012,0.0540478,-0.0214479,0.1633533,0.0237934,0.048 1193,0.1631699,-0.0053991,0.0716657,1.2139851,0.0648646,0.1490648,0.48 37662,1.4174506,-0.3486213,-0.4604605,-0.3974979,1.5977469,-0.9205746, -0.3836207,0.2294683,-0.0410935,-0.7588271,0.2140764,0.1486416,0.03793 38,-0.6395753,-0.5139375,0.088416,0.0254097,0.0377731,-0.4881124,-0.03 63664,-0.0151533,-0.0509538,-0.4043929,-0.4373525,-0.0605381,-0.020723 3,0.0175174,-0.4028491,-0.0098571,0.0208147,-0.0020173,-0.3398053,0.25 1027,0.022585,0.0170225,-0.1090349,0.0776187,-0.0498546,0.0037349,-0.0 145954,0.1816759,0.1667997,0.0478445,0.0033314,0.124529,0.2667145,0.05 3481,0.0205466,0.0371937,0.1728008,0.1260309,0.0627663,0.0016725,-0.02 38137,0.316619,0.0419179,-0.0209631,0.0551565,0.1751958,0.2420636,-0.1 387683,-0.0243231,-0.0069657,0.108775,-0.018365,0.0173108,-0.0468485,0 .1755634,-0.5436618,0.1766609,-0.2989497,-0.4262037,-0.5921965,0.28050 18,0.3797004,0.3659506,-1.0083461|Polar=88.8025345,6.9459937,116.86263 56,3.7416048,-2.8751342,73.3891312|HyperPolar=-21.6898988,14.3466953,4 1.1908442,45.9011473,-44.0346451,10.9844638,56.2617521,52.2755322,-107 .5544131,62.6729277|PG=C01 [X(C8H8O2S1)]|NImag=0||0.25517807,0.1603179 9,0.76252340,0.16033171,0.06534450,0.48729945,-0.10856874,-0.13747869, -0.04520309,0.23984355,-0.15041613,-0.49193968,-0.13020433,0.14924768, 0.79500581,-0.04074487,-0.10237705,-0.09685545,0.12567820,0.02949270,0 .46458553,-0.07412662,-0.02034518,-0.06609477,-0.00152763,-0.00959213, -0.01188178,0.06780393,-0.01873407,-0.04492395,-0.04210508,-0.01616944 ,-0.01595120,-0.02727042,0.02947923,0.06472489,-0.06630421,-0.04178297 ,-0.17782465,-0.00962537,-0.01402244,-0.01036303,0.09118634,0.04810603 ,0.21405755,0.00498795,-0.00959004,0.00332529,-0.04068062,0.01197487,- 0.00443103,-0.00159207,0.00011434,0.00081097,0.02766482,-0.00373322,-0 .03943848,0.01332813,0.01109282,-0.16086673,0.08850473,-0.00002077,-0. 00044516,-0.00070093,-0.00610308,0.20050426,0.00002967,0.00064498,0.00 613805,-0.00468806,0.08956045,-0.09800261,0.00092060,-0.00043465,0.000 44453,0.01650518,-0.10683869,0.11785955,-0.00419906,-0.01231779,-0.019 45738,-0.08422259,-0.00432621,-0.06393604,0.00658171,-0.00240238,-0.00 312582,0.00525889,0.00088324,-0.00975372,0.42052681,-0.01679937,-0.009 41132,-0.03089583,-0.00855107,-0.06102061,-0.02211096,-0.00211613,-0.0 0213857,0.00037779,0.00608887,0.00146435,0.01857387,0.01174792,0.50658 635,-0.01594462,-0.03961452,-0.02165598,-0.05402082,0.00099097,-0.1751 5210,-0.00350307,0.00014026,-0.00010599,-0.01142353,0.00746255,-0.0240 1684,0.04397479,0.03924988,0.41958113,0.00009144,0.00001974,-0.0011074 7,-0.00182723,-0.01072530,-0.01019540,-0.00029132,-0.00010007,0.000014 81,0.00011184,-0.00013407,-0.00025042,-0.04257509,-0.03910211,-0.01359 111,0.06522032,0.00019960,-0.00015755,0.00031103,-0.00532160,-0.005054 69,-0.00977607,-0.00004501,0.00005898,-0.00016463,0.00005605,0.0007414 6,0.00001711,-0.04050046,-0.18241779,-0.04397921,0.05585060,0.23421216 ,-0.00131774,0.00017501,-0.00276940,-0.01206729,-0.02277670,-0.0164859 0,-0.00007514,-0.00046554,-0.00006511,-0.00030605,-0.00043171,-0.00039 637,-0.01351995,-0.04434687,-0.04460909,0.01432774,0.04905540,0.059937 65,-0.05867862,0.01517938,-0.02087513,0.00864752,-0.00591046,0.0047877 0,0.00337500,0.00670853,-0.01298959,0.00571983,-0.00215378,-0.00262184 ,-0.00735676,0.00089547,0.00210314,0.00099622,0.00000304,-0.00076927,0 .39878304,0.01967415,-0.14515272,0.10195968,-0.00569197,-0.05737402,0. 01965779,0.00233200,0.00020065,0.00623596,-0.00213540,-0.00154167,-0.0 0085399,-0.00143154,-0.00938061,0.00022798,0.00026169,0.00047763,-0.00 016185,0.03117912,0.51032189,-0.01934395,0.06708674,-0.14067111,0.0075 7189,0.02672677,0.01151744,-0.01165410,0.02001790,-0.02537868,-0.00318 939,-0.00044130,0.00181174,0.00359809,-0.00170333,-0.01400577,-0.00020 037,-0.00006313,0.00034707,0.09108292,-0.04383318,0.35234699,0.0037241 7,0.00003171,0.00084163,0.00048123,0.00037034,-0.00066256,0.00031183,0 .00037650,-0.00005671,0.00002220,0.00006295,0.00002459,-0.00013085,-0. 00034242,0.00005678,-0.00012095,-0.00001158,0.00008884,-0.04919472,-0. 04658355,-0.01513878,0.06683266,-0.00428718,-0.03248476,0.00618870,0.0 0026944,-0.00107645,0.00145431,0.00012887,0.00012203,0.00043571,-0.000 14859,-0.00032232,0.00005616,-0.00020515,0.00013903,-0.00000368,0.0000 4103,-0.00005810,-0.00004920,-0.04985597,-0.18206545,-0.04546141,0.060 81420,0.22788628,0.00300946,0.01868193,0.00334285,-0.00074475,0.001851 55,-0.00174025,0.00019596,0.00091109,0.00010713,0.00020865,0.00030557, 0.00012038,-0.00004090,0.00040993,0.00047028,0.00012681,0.00002035,-0. 00014606,-0.01792448,-0.05073674,-0.04973888,0.02358805,0.05610473,0.0 6200155,-0.00307600,-0.00118266,-0.00338328,-0.01724468,0.01250915,-0. 02076818,0.00010442,0.00003612,0.00002439,-0.00047945,-0.00031197,-0.0 0049526,-0.11187929,0.07121585,-0.01357164,0.00193481,0.00697562,0.000 28746,-0.02463008,-0.02557508,-0.01524373,-0.00254659,0.00045380,-0.00 081154,0.82723705,-0.00133085,-0.00039277,-0.00111554,0.00908026,0.000 91156,0.01185633,0.00014148,-0.00005553,0.00006348,0.00050906,-0.00032 303,-0.00062639,0.06794737,-0.12968651,0.01293947,0.01915992,-0.029102 40,0.00074217,-0.01774259,-0.00838749,-0.00933795,-0.00021880,0.000107 65,-0.00013540,0.08800646,0.52691552,-0.00430451,0.00003675,-0.0033373 8,-0.02406831,0.01468267,-0.01426697,0.00088780,-0.00013147,0.00005595 ,-0.00026956,-0.00060676,-0.00170679,-0.01422933,0.01522326,-0.0560108 1,0.00286519,-0.00400500,0.00422366,-0.01408803,-0.01128507,0.00098073 ,-0.00114345,0.00010751,0.00025265,0.23686132,0.09744688,0.26173929,-0 .01472602,0.01781488,-0.01987882,-0.00148131,0.00163857,-0.00131773,-0 .00022997,-0.00045438,0.00035379,-0.00001279,0.00006328,-0.00025180,0. 00770973,0.01701148,0.00076757,-0.00207605,0.00142118,-0.00028890,-0.1 9261765,-0.01431381,-0.05554982,-0.01944858,-0.01219855,-0.01056585,-0 .06997667,-0.05647131,-0.01104026,0.60381615,0.01923956,-0.00186845,0. 01130029,0.00194041,-0.00576301,0.00152629,-0.00050176,-0.00084370,0.0 0106651,-0.00053369,0.00025735,-0.00006316,0.01187784,-0.04119759,-0.0 0443201,0.00138564,-0.00085783,0.00019101,-0.00428010,-0.05425325,0.00 241107,-0.02370977,-0.00271481,-0.00862513,-0.04260478,-0.20599687,-0. 03877452,-0.21354772,0.80054558,-0.02361215,0.01580280,-0.01535773,-0. 00253654,0.00095408,-0.00198800,0.00006071,0.00084447,-0.00088526,0.00 060603,-0.00017301,-0.00033652,0.00210709,-0.00347449,0.00702053,-0.00 062018,0.00027256,0.00028053,-0.04127915,-0.00427956,-0.06716232,-0.01 337757,-0.00524851,-0.00121754,-0.00895791,-0.04502460,-0.07873054,0.1 1391589,0.03667757,0.20522095,-0.00070153,-0.00058587,0.00700143,-0.00 037841,-0.00157155,-0.00245539,0.00029933,0.00065608,-0.00024168,-0.00 006830,-0.00001321,-0.00047060,-0.02096930,-0.03284747,0.00578530,-0.0 0352917,-0.00117940,0.00394758,-0.06821271,0.01155660,0.03512502,0.003 56436,0.00286048,0.00207341,-0.00191280,-0.00168570,-0.00064438,-0.027 95186,0.00802217,0.01649300,0.24348382,-0.00690333,0.01019290,0.005706 90,-0.00056435,-0.00537696,-0.00583922,0.00105199,-0.00101693,0.001284 16,0.00000843,-0.00043218,-0.00051494,-0.04180448,-0.02032152,0.028130 12,0.00009331,-0.00097011,-0.00057544,0.00974910,-0.03570193,-0.001756 97,0.00812202,-0.00807824,-0.01846055,0.00152295,0.00115898,-0.0020508 0,0.01202723,0.00105602,-0.00284051,-0.01936568,0.33650746,0.00647281, 0.01711139,-0.03279847,-0.00187365,-0.00367146,-0.00610855,0.00074440, -0.00038896,-0.00182250,-0.00000129,0.00093229,-0.00137392,0.00040142, 0.00876552,0.01054128,0.00127615,0.00093837,-0.00004354,0.03564731,-0. 01728089,-0.04890310,0.00376782,-0.01485756,-0.01148903,0.00078807,0.0 0006625,-0.00122171,0.02440561,-0.00408725,0.00032057,0.00660463,-0.18 013385,0.38224512,0.00256625,-0.00907391,0.00178181,0.00707185,0.00379 939,0.02535280,-0.00088871,0.00039617,-0.00021724,-0.00106365,0.000868 20,0.00104959,-0.12026918,-0.01855874,0.07551614,-0.01734489,-0.018181 82,0.01076707,0.01378659,0.00592199,-0.00969735,-0.00095880,0.00061495 ,0.00170548,-0.04673224,0.00863089,0.02300390,-0.00436089,-0.00042080, -0.00203608,-0.05576913,-0.03638851,0.01373535,0.21406098,0.00270854,- 0.00908596,0.00119736,0.00088440,0.01001181,0.01379555,-0.00035231,0.0 0034465,-0.00034806,-0.00004201,-0.00009884,0.00041597,-0.00795310,-0. 05205851,-0.00329641,-0.02802704,-0.01650386,0.01777822,-0.00052476,-0 .01290286,-0.02042568,0.00184088,0.00043962,-0.00118397,0.01027435,0.0 0424231,-0.00698147,-0.00409024,-0.00112819,-0.00097417,-0.03537901,-0 .11672264,-0.00199215,0.06359746,0.21199301,-0.00084931,0.00244415,-0. 00435875,0.02061182,0.00492712,-0.05546372,-0.00080246,0.00031983,0.00 155517,-0.00174632,-0.00088627,-0.00127760,0.09157090,0.01467144,-0.10 946782,0.00658090,0.00761570,0.00084604,-0.00673264,-0.01524011,-0.000 45199,0.00152575,-0.00031764,-0.00200541,0.01983399,-0.00580334,-0.002 25555,0.00076468,0.00044832,0.00136425,0.00940439,-0.01624941,-0.02082 657,-0.14206291,-0.00283583,0.19793321,-0.00203029,-0.00173870,0.00036 012,0.00082916,0.00079331,0.00023817,0.00012496,0.00032274,-0.00015927 ,0.00007531,-0.00018588,0.00019884,-0.00199617,-0.00071152,-0.00073335 ,0.00028709,-0.00022648,-0.00004210,-0.04188941,0.02880915,-0.01081594 ,-0.00143705,0.00020238,-0.00031550,0.01082995,0.00767218,0.00357378,- 0.23378536,0.24392445,-0.01704007,-0.00169033,-0.00148823,-0.00281590, 0.00169059,0.00128230,-0.00013696,0.53097801,-0.00005998,0.00060079,0. 00012698,0.00009476,-0.00001037,-0.00003149,-0.00004786,-0.00012414,-0 .00013792,-0.00004509,0.00009159,0.00001284,-0.00202050,-0.00218576,-0 .00074046,0.00061708,-0.00018717,0.00006880,0.02121719,-0.00265161,0.0 0444935,0.00006595,-0.00029947,0.00008267,0.00612236,-0.05445801,-0.00 867903,0.24767327,-0.42216213,0.01985405,-0.00082572,-0.00135076,0.001 80343,0.00093387,0.00027812,-0.00036737,-0.21568098,0.71018581,-0.0006 1820,-0.00018683,0.00020064,0.00023833,0.00032651,0.00029896,0.0001194 8,-0.00009415,-0.00015765,0.00004651,-0.00003159,0.00003984,-0.0009166 3,-0.00068785,-0.00026091,0.00020818,-0.00008628,-0.00001216,-0.014338 60,0.00854762,0.00386995,-0.00034664,-0.00011229,-0.00039572,0.0030319 5,-0.00749640,0.00470579,-0.01551550,0.01812436,-0.05880008,-0.0011799 8,0.00028859,-0.00237339,0.00048935,0.00003913,0.00026101,0.10105309,0 .02900555,0.16798392,0.00011772,-0.00000103,-0.00001790,-0.00132886,0. 00165767,-0.00001715,0.00019005,-0.00003201,0.00012344,-0.00003155,-0. 00029749,-0.00023488,-0.04198524,0.01052442,-0.01343353,-0.00087969,0. 00047318,-0.00008444,-0.00008161,-0.00073210,-0.00026914,-0.00011331,0 .00012073,0.00004453,-0.50585458,-0.11261898,-0.17097300,-0.01698326,- 0.03159823,-0.01319808,0.00066041,0.00092216,-0.00078436,-0.00189101,0 .00109913,0.00001492,-0.00199821,0.00250760,-0.00072325,0.75312380,0.0 0029333,-0.00027026,0.00044574,0.00156948,-0.00079678,0.00037131,-0.00 009279,0.00006206,-0.00009659,-0.00011132,0.00002729,0.00031877,0.0162 5218,0.00368684,0.00650850,0.00099937,-0.00064397,0.00007589,-0.002626 41,-0.00235697,-0.00097654,-0.00043606,0.00006867,-0.00003588,-0.11708 191,-0.09571411,-0.04653703,-0.02806886,-0.01920191,-0.01361417,0.0006 2869,-0.00245178,-0.00055933,0.00335675,0.00120352,-0.00113313,-0.0030 6233,-0.00344611,-0.00185261,0.08075840,0.44036858,-0.00000749,-0.0000 7340,0.00005174,-0.00031641,0.00014779,0.00007967,0.00005792,-0.000000 67,-0.00000152,0.00012527,0.00001682,-0.00002684,-0.01292410,0.0036510 1,0.00188833,-0.00005759,0.00014289,-0.00006272,-0.00076230,-0.0007818 2,0.00056807,-0.00011206,0.00003200,-0.00005038,-0.17105720,-0.0452996 1,-0.12180835,-0.01270767,-0.01534252,-0.00233057,-0.00024483,-0.00017 717,-0.00109198,0.00033256,0.00068394,0.00009067,-0.00162714,0.0001560 9,0.00041556,0.22374867,0.08575407,0.22033401,-0.00001103,0.00007074,- 0.00002238,-0.00033679,0.00027291,-0.00008964,-0.00000239,-0.00000931, -0.00004802,-0.00001297,0.00004751,-0.00009795,-0.00189654,0.00022938, -0.00328497,0.00009387,-0.00000468,0.00002342,0.00042199,0.00022715,0. 00013112,0.00001702,-0.00005451,-0.00002685,-0.03772050,0.01684044,-0. 01141285,-0.00173079,-0.00085621,0.00050692,-0.00054083,-0.00027919,0. 00017637,0.00094954,-0.00013124,-0.00008328,-0.00057280,-0.00014347,-0 .00009244,-0.13613037,0.09199351,-0.01489178,0.17271059,-0.00004521,0. 00009532,-0.00007281,-0.00051153,0.00023881,-0.00005902,0.00006294,-0. 00002479,0.00005939,0.00002755,-0.00007600,-0.00005828,0.00052247,-0.0 0034211,-0.00159685,-0.00004309,-0.00019448,-0.00002678,0.00006761,-0. 00018914,0.00002396,-0.00002038,0.00002618,-0.00000803,0.00234897,0.00 651702,0.00066052,-0.00053020,0.00054172,0.00055469,0.00030619,0.00059 109,-0.00025753,-0.00041478,-0.00022402,0.00019334,-0.00023021,-0.0006 2102,-0.00032548,0.09400296,-0.12031719,0.01764981,-0.11018287,0.13582 338,0.00012424,-0.00015895,0.00007751,0.00099453,-0.00041365,0.0001824 1,-0.00009560,0.00001105,-0.00000320,-0.00003021,0.00003417,0.00010104 ,-0.00233792,-0.00214173,0.00699052,0.00000836,-0.00002045,-0.00000510 ,0.00014516,0.00008471,-0.00011314,0.00001018,-0.00000609,0.00002514,- 0.01459298,0.00581280,0.00196403,0.00063630,0.00044092,-0.00331574,0.0 0024978,0.00038388,0.00054565,-0.00229429,0.00050768,0.00024785,-0.000 17060,-0.00015525,-0.00021980,-0.01424878,0.01681228,-0.04417938,0.030 63231,-0.01609292,0.02928594,0.00006990,-0.00008730,0.00011675,0.00028 754,-0.00008277,0.00013331,-0.00002641,0.00000404,-0.00004973,-0.00000 762,0.00005297,0.00001790,-0.00178116,-0.00076972,0.00050579,-0.000618 82,0.00050083,-0.00026065,-0.00039661,-0.00029287,0.00000768,-0.000076 51,-0.00002229,-0.00002076,-0.01703130,-0.03029275,-0.01378591,-0.0011 7515,0.00032481,-0.00330929,-0.00016359,-0.00046197,-0.00003538,0.0002 6721,0.00033253,0.00000122,0.00006971,0.00022741,0.00018734,-0.0465866 8,-0.04371156,-0.01010702,0.00406258,0.01446827,0.00116211,0.06309009, 0.00003263,-0.00001498,0.00000257,0.00039635,-0.00039735,0.00010259,-0 .00006686,0.00000565,-0.00004073,0.00002066,0.00017453,0.00001231,-0.0 0128660,0.00110421,0.00055715,0.00026512,0.00037261,0.00017635,0.00038 576,-0.00002306,0.00011313,-0.00003069,-0.00002684,-0.00002969,-0.0147 4350,-0.01295776,-0.00845358,-0.00063915,-0.00029239,-0.00192634,-0.00 067270,-0.00010314,0.00030976,0.00054679,-0.00031294,-0.00021246,-0.00 005395,0.00031749,0.00021664,-0.04676422,-0.19992254,-0.04657561,0.002 48641,-0.02165858,-0.00486540,0.05976724,0.23381184,0.00001413,0.00006 310,-0.00000828,-0.00023236,0.00012366,-0.00020090,-0.00001828,0.00000 407,-0.00001694,-0.00007895,-0.00000830,-0.00002006,-0.00023788,0.0006 2814,-0.00291227,-0.00024019,0.00017333,0.00017129,0.00019755,-0.00014 292,-0.00040685,-0.00003273,0.00000589,-0.00001130,-0.01092243,-0.0138 3061,0.00050047,-0.00361822,-0.00148907,0.00738173,0.00011252,-0.00027 417,0.00039255,0.00117522,-0.00005978,-0.00050905,0.00014839,0.0002166 4,-0.00023482,-0.01064075,-0.04542342,-0.05399781,-0.00105913,-0.00086 023,0.00816807,0.02549818,0.06085401,0.04219512,0.00004994,0.00000297, -0.00005439,-0.00007554,-0.00002554,0.00002634,0.00002595,0.00002306,0 .00003084,0.00001571,0.00000333,-0.00002488,0.00028663,0.00021024,0.00 007828,-0.00008553,0.00004535,0.00001339,-0.00066088,0.00001542,0.0010 0899,-0.00074017,0.00052651,-0.00028743,-0.00000273,0.00122319,-0.0027 2033,0.00632144,0.01684121,0.00287504,-0.00007832,0.00106595,-0.000041 48,-0.00038148,-0.00021088,0.00008999,-0.05558360,-0.05969849,-0.01511 231,0.00005172,-0.00003658,0.00007116,-0.00003714,0.00019993,-0.000082 02,-0.00005533,-0.00015895,0.00015030,0.06195012,-0.00017747,-0.000167 86,-0.00001748,-0.00002635,0.00018413,-0.00004955,0.00007666,0.0000891 6,0.00004792,0.00002958,-0.00006374,0.00004740,-0.00004342,-0.00035865 ,-0.00014318,0.00002113,-0.00006717,-0.00000159,-0.00045264,-0.0006672 9,0.00046111,0.00065287,0.00027903,0.00025339,0.00187631,-0.00188474,- 0.00114776,0.00214411,-0.04156491,-0.00764299,0.00029650,0.00035402,-0 .00092982,-0.00017677,0.00022515,0.00013967,-0.05662938,-0.19123224,-0 .04508517,0.00023547,0.00040164,0.00012296,-0.00018610,0.00015268,-0.0 0007564,-0.00005351,-0.00023178,0.00005037,0.05899188,0.23797567,-0.00 046348,0.00017540,-0.00022498,-0.00009841,-0.00000802,-0.00016030,-0.0 0001354,0.00012282,0.00003163,0.00001725,-0.00001910,0.00000305,0.0001 2945,0.00006158,-0.00015159,-0.00003682,-0.00001440,0.00001585,0.00117 714,0.00045746,-0.00326638,-0.00027506,0.00021632,0.00026470,-0.002637 91,-0.00147886,0.00750234,-0.00001329,-0.00248058,0.00638188,0.0009933 7,-0.00061142,0.00025097,0.00005429,0.00019348,-0.00011851,-0.01462008 ,-0.04623427,-0.05404879,0.00020160,0.00007467,-0.00028405,-0.00017736 ,0.00005158,0.00031037,0.00016204,0.00000035,-0.00052869,0.02414294,0. 05765638,0.03980033,-0.00039804,0.00023886,-0.00012162,-0.00007668,-0. 00015672,0.00004784,-0.00001510,-0.00003232,-0.00008269,0.00002256,0.0 0004762,-0.00006204,0.00004298,-0.00019802,-0.00008049,0.00006546,0.00 001081,0.00003085,0.00078778,0.00162850,-0.00225580,-0.00002629,-0.000 08521,-0.00006277,-0.00063913,0.00104762,0.00111973,-0.02906175,0.0145 9234,-0.00965563,-0.00010790,0.00001305,0.00053346,-0.00003336,-0.0003 0020,-0.00001745,-0.20424801,-0.00066453,-0.05807576,-0.00033807,-0.00 007157,0.00002697,0.00056631,-0.00012499,0.00007545,0.00003492,0.00032 596,-0.00004577,-0.01119092,-0.00664621,-0.00802672,0.24456323,0.00004 758,0.00023490,-0.00010095,-0.00017824,-0.00007691,-0.00005806,0.00000 536,-0.00002083,0.00002761,0.00001330,-0.00000849,-0.00002496,0.000487 13,-0.00000166,0.00005533,-0.00005736,-0.00000204,-0.00000329,0.002014 34,-0.00158452,-0.00089311,-0.00013098,-0.00006524,-0.00006233,0.00038 707,-0.00065131,0.00057141,0.02907126,-0.00514793,0.00813433,0.0004349 8,0.00019188,0.00014128,-0.00039050,-0.00014235,0.00010785,-0.00273077 ,-0.03384057,0.00028205,0.00015782,-0.00101040,-0.00005493,-0.00048043 ,-0.00015557,-0.00023945,-0.00008093,0.00004862,-0.00007185,-0.0184706 1,-0.00272719,-0.00842930,-0.00996502,0.04495237,0.00110130,-0.0004337 7,0.00039466,0.00014132,-0.00000757,0.00007919,-0.00006735,-0.00009759 ,0.00010278,-0.00008646,0.00004298,0.00000560,-0.00009964,-0.00009377, 0.00032615,0.00004426,0.00000141,-0.00001490,-0.00234027,-0.00121727,0 .00644407,0.00001295,-0.00001681,0.00001162,0.00116801,0.00084102,-0.0 0301469,-0.00712544,0.00340794,0.00384336,-0.00096452,-0.00001852,0.00 098649,0.00005690,0.00000441,-0.00030885,-0.05846933,0.00119062,-0.061 86026,-0.00003677,-0.00018809,-0.00008305,0.00003570,-0.00006319,0.000 18841,-0.00011292,0.00003511,0.00029223,-0.01012313,-0.00431384,0.0042 1579,0.07714826,0.00064140,0.04882652,-0.00026973,-0.00127503,0.002457 47,0.00058863,0.00054268,0.00023506,-0.00011735,-0.00018277,0.00035617 ,0.00007006,-0.00016835,0.00020489,-0.00114629,0.00207228,0.00080063,0 .00054757,-0.00006502,-0.00075491,0.01120169,-0.00484994,0.00483163,-0 .00015959,0.00082520,-0.00015163,-0.00037979,0.00010210,0.00036860,-0. 00222947,-0.00009537,-0.00094134,-0.06593392,0.07267981,-0.08900026,0. 00930053,-0.00500859,0.00203221,0.00034648,-0.00027293,0.00154495,0.00 005854,-0.00055189,0.00045252,0.00017034,0.00009626,-0.00018626,0.0000 3757,0.00018952,-0.00016966,0.00019026,0.00006744,-0.00051559,0.000052 02,-0.00013399,-0.00028303,0.04767227,-0.00002637,0.00166103,-0.001399 39,-0.00008247,-0.00064719,0.00081030,-0.00009763,-0.00006329,-0.00041 036,-0.00013342,0.00035564,-0.00024481,0.00457270,-0.00245900,-0.00245 638,-0.00052538,0.00035420,0.00057611,-0.00385239,0.00323208,0.0036020 6,-0.00085315,-0.00187673,0.00065649,-0.00022864,-0.00024362,-0.000076 73,0.00144843,0.00059297,0.00210415,0.06936387,-0.15752625,0.19409076, -0.00505978,-0.01955718,0.01217829,-0.00026831,0.00109498,-0.00087204, -0.00041560,0.00031358,-0.00005103,0.00015998,-0.00018315,0.00008215,0 .00017751,0.00010635,0.00004095,-0.00054794,-0.00069602,0.00026580,0.0 0034039,0.00000764,0.00028556,-0.06397163,0.17553379,0.00242710,-0.002 93921,-0.00164276,0.00023861,0.00131999,0.00004423,0.00003312,0.000510 94,0.00026971,-0.00008222,-0.00048968,0.00063366,-0.00120218,0.0038423 5,0.00153098,0.00084702,-0.00043898,-0.00121186,-0.00041872,0.00864166 ,-0.02778859,0.00122899,0.00147197,0.00019814,0.00044654,0.00038085,0. 00042745,-0.00297062,-0.00030025,-0.00169043,-0.08158894,0.19371009,-0 .26722810,0.00128705,0.00348135,-0.00525453,0.00137389,-0.00062091,0.0 0058810,0.00052920,0.00005527,0.00048838,-0.00021929,0.00022781,-0.000 25046,-0.00011085,-0.00027609,-0.00025385,-0.00004136,0.00062773,0.000 00699,-0.00049596,-0.00002310,-0.00043504,0.07871840,-0.20918187,0.301 56787||-0.00000428,-0.00000251,-0.00000047,0.00000589,-0.00000725,0.00 002335,-0.00000002,0.00000234,0.00000532,-0.00000224,0.00000399,-0.000 00729,0.00000205,-0.00002224,-0.00001043,-0.00000208,0.00000576,0.0000 0113,0.00004588,-0.00001411,-0.00003236,-0.00000365,0.00000694,0.00000 677,0.00001980,0.00000131,0.00000130,-0.00003929,-0.00000055,-0.000001 84,-0.00002869,-0.00000685,0.00001088,0.00000602,0.00002184,0.00001293 ,0.00000908,0.00000638,-0.00000493,-0.00000625,0.00000396,-0.00001716, -0.00000426,-0.00000155,0.00000835,-0.00000266,-0.00000167,0.00000358, -0.00000089,0.00000032,0.00000347,-0.00000301,-0.00000061,0.00000256,0 .00000861,0.00000448,-0.00000515|||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 09:52:00 2018.