Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.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 -1.96849 -0.67449 -0.64156 C -0.65415 -1.0101 -0.85239 C 0.38981 -0.14868 -0.41626 C 0.05493 1.0635 0.24076 C -1.31442 1.38603 0.44608 C -2.30228 0.53541 0.01407 H -2.77784 -1.33911 -0.97804 H -0.38533 -1.94809 -1.36096 H -1.56352 2.32838 0.95635 H -3.36269 0.78185 0.17127 O 3.0398 1.15151 1.25104 S 3.07786 0.11206 0.28991 O 3.56889 0.51927 -1.46217 C 1.09955 1.92433 0.67669 H 1.69829 2.80896 0.61459 H 0.26041 2.10571 1.31531 C 1.7595 -0.47109 -0.62165 H 1.85811 -1.4264 -0.14988 H 2.00061 -0.55967 -1.66036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,14) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,12) 1.4162 estimate D2E/DX2 ! ! R14 R(11,14) 2.166 estimate D2E/DX2 ! ! R15 R(12,13) 1.8646 estimate D2E/DX2 ! ! R16 R(12,17) 1.7056 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(12,11,14) 96.0838 estimate D2E/DX2 ! ! A20 A(11,12,13) 118.9796 estimate D2E/DX2 ! ! A21 A(11,12,17) 126.3619 estimate D2E/DX2 ! ! A22 A(13,12,17) 77.0573 estimate D2E/DX2 ! ! A23 A(4,14,11) 121.5547 estimate D2E/DX2 ! ! A24 A(4,14,15) 153.3437 estimate D2E/DX2 ! ! A25 A(4,14,16) 73.1109 estimate D2E/DX2 ! ! A26 A(11,14,15) 78.9964 estimate D2E/DX2 ! ! A27 A(11,14,16) 127.2082 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(3,17,12) 126.1424 estimate D2E/DX2 ! ! A30 A(3,17,18) 103.1505 estimate D2E/DX2 ! ! A31 A(3,17,19) 112.0875 estimate D2E/DX2 ! ! A32 A(12,17,18) 89.9073 estimate D2E/DX2 ! ! A33 A(12,17,19) 111.8975 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(17,3,4,14) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,17,12) -156.1855 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -56.4803 estimate D2E/DX2 ! ! D19 D(2,3,17,19) 61.1802 estimate D2E/DX2 ! ! D20 D(4,3,17,12) 23.8098 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 123.515 estimate D2E/DX2 ! ! D22 D(4,3,17,19) -118.8244 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,14,11) -29.6042 estimate D2E/DX2 ! ! D28 D(3,4,14,15) 106.7888 estimate D2E/DX2 ! ! D29 D(3,4,14,16) -153.3268 estimate D2E/DX2 ! ! D30 D(5,4,14,11) 150.4002 estimate D2E/DX2 ! ! D31 D(5,4,14,15) -73.2069 estimate D2E/DX2 ! ! D32 D(5,4,14,16) 26.6776 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0156 estimate D2E/DX2 ! ! D37 D(14,11,12,13) 80.5688 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -14.5844 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 35.707 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -125.9186 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 127.8969 estimate D2E/DX2 ! ! D42 D(11,12,17,3) -10.2216 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -116.5144 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 132.4712 estimate D2E/DX2 ! ! D45 D(13,12,17,3) -126.8454 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 126.8618 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 15.8474 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.968492 -0.674492 -0.641557 2 6 0 -0.654148 -1.010098 -0.852390 3 6 0 0.389815 -0.148676 -0.416261 4 6 0 0.054926 1.063496 0.240758 5 6 0 -1.314418 1.386030 0.446078 6 6 0 -2.302285 0.535413 0.014068 7 1 0 -2.777843 -1.339111 -0.978045 8 1 0 -0.385326 -1.948086 -1.360960 9 1 0 -1.563524 2.328383 0.956350 10 1 0 -3.362687 0.781853 0.171266 11 8 0 3.039801 1.151511 1.251044 12 16 0 3.077857 0.112060 0.289905 13 8 0 3.568886 0.519267 -1.462168 14 6 0 1.099555 1.924331 0.676688 15 1 0 1.698290 2.808956 0.614589 16 1 0 0.260412 2.105706 1.315314 17 6 0 1.759503 -0.471090 -0.621648 18 1 0 1.858111 -1.426399 -0.149883 19 1 0 2.000614 -0.559667 -1.660359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 O 5.656786 4.768883 3.390106 3.152444 4.434206 12 S 5.191525 4.061027 2.791456 3.169505 4.575967 13 O 5.723724 4.532637 3.412706 3.942595 5.314069 14 C 4.231379 3.744921 2.448597 1.422083 2.483991 15 H 5.211296 4.719234 3.394458 2.426319 3.336093 16 H 4.065324 3.904305 2.845581 1.510992 1.937419 17 C 3.733593 2.483844 1.422034 2.450364 3.746722 18 H 3.930649 2.641641 1.964543 3.098976 4.281339 19 H 4.099384 2.811311 2.076384 3.167745 4.383179 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 O 5.517931 6.709472 5.306747 4.760512 6.503415 12 S 5.403817 6.164643 4.354676 5.186391 6.476365 13 O 6.053939 6.630905 4.661959 5.955145 7.126272 14 C 3.733721 5.331267 4.620877 2.708036 4.633822 15 H 4.640497 6.307036 5.556411 3.314692 5.469841 16 H 3.275130 5.133931 4.900271 1.872214 4.023466 17 C 4.232647 4.633355 2.707100 4.622730 5.332486 18 H 4.602660 4.710153 2.602283 5.199012 5.677697 19 H 4.745297 4.889452 2.776699 5.281201 5.824047 11 12 13 14 15 11 O 0.000000 12 S 1.416225 0.000000 13 O 2.835698 1.864587 0.000000 14 C 2.166031 2.710647 3.556193 0.000000 15 H 2.225275 3.046617 3.613132 1.070000 0.000000 16 H 2.939323 3.600567 4.601868 1.070000 1.747303 17 C 2.789081 1.705595 2.227363 2.803436 3.505814 18 H 3.163006 2.011977 2.904213 3.533556 4.306761 19 H 3.533313 2.327058 1.913858 3.527598 4.076078 16 17 18 19 16 H 0.000000 17 C 3.555134 0.000000 18 H 4.144298 1.070000 0.000000 19 H 4.357424 1.070000 1.747303 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 2.988330 -0.964430 -0.148671 2 6 0 1.709071 -1.460836 -0.189401 3 6 0 0.593041 -0.594552 -0.027705 4 6 0 0.819156 0.791268 0.176154 5 6 0 2.154341 1.278249 0.213783 6 6 0 3.213560 0.418664 0.054936 7 1 0 3.853271 -1.632494 -0.273403 8 1 0 1.524456 -2.534049 -0.347076 9 1 0 2.318941 2.354419 0.372597 10 1 0 4.247806 0.792047 0.083518 11 8 0 -2.204815 1.233108 -0.597332 12 16 0 -2.133650 -0.173890 -0.452469 13 8 0 -2.576475 -0.936449 1.190424 14 6 0 -0.297491 1.656912 0.337653 15 1 0 -0.950262 2.278210 0.914524 16 1 0 0.500249 2.249340 -0.059259 17 6 0 -0.742493 -1.081505 -0.065210 18 1 0 -0.797463 -1.568376 -1.016438 19 1 0 -0.933365 -1.792751 0.711061 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2098611 0.6694547 0.5600381 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 338.1335166798 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) = 0.263806167508 A.U. after 28 cycles NFock= 27 Conv=0.63D-08 -V/T= 1.0078 ********************************************************************** 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 -- -1.18268 -1.15166 -1.07325 -1.06653 -0.96309 Alpha occ. eigenvalues -- -0.91140 -0.83343 -0.81506 -0.76711 -0.71671 Alpha occ. eigenvalues -- -0.66542 -0.63766 -0.61231 -0.59658 -0.57713 Alpha occ. eigenvalues -- -0.56160 -0.53546 -0.52446 -0.50608 -0.49841 Alpha occ. eigenvalues -- -0.49199 -0.48281 -0.45598 -0.40286 -0.39053 Alpha occ. eigenvalues -- -0.37621 -0.32452 -0.29324 -0.27764 Alpha virt. eigenvalues -- -0.09578 -0.02338 -0.01947 0.02318 0.05025 Alpha virt. eigenvalues -- 0.05666 0.08496 0.09309 0.10983 0.12460 Alpha virt. eigenvalues -- 0.13307 0.13760 0.13893 0.14964 0.15940 Alpha virt. eigenvalues -- 0.16888 0.17205 0.18080 0.18285 0.18688 Alpha virt. eigenvalues -- 0.19114 0.19267 0.23433 0.24415 0.25130 Alpha virt. eigenvalues -- 0.25988 0.26883 0.29129 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.274911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.750182 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167422 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.092899 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.197816 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.822545 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846318 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833717 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631824 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.793192 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.905244 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.047939 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772386 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843325 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.628184 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811398 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.706268 Mulliken charges: 1 1 C -0.027364 2 C -0.274911 3 C 0.249818 4 C -0.167422 5 C -0.092899 6 C -0.197816 7 H 0.152934 8 H 0.177455 9 H 0.153682 10 H 0.166283 11 O -0.631824 12 S 1.206808 13 O -0.905244 14 C -0.047939 15 H 0.227614 16 H 0.156675 17 C -0.628184 18 H 0.188602 19 H 0.293732 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125571 2 C -0.097457 3 C 0.249818 4 C -0.167422 5 C 0.060783 6 C -0.031533 11 O -0.631824 12 S 1.206808 13 O -0.905244 14 C 0.336349 17 C -0.145849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.8892 Y= 2.7973 Z= -4.6295 Tot= 10.4055 N-N= 3.381335166798D+02 E-N=-6.043518993362D+02 KE=-3.400391039644D+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 -0.007109365 -0.003753230 -0.001819745 2 6 0.005299170 -0.008456958 0.000815906 3 6 -0.037911195 0.022964705 -0.004075053 4 6 0.029141895 -0.059368109 -0.071605339 5 6 -0.022327435 -0.001824962 0.002460010 6 6 -0.007593233 0.003847959 0.001577715 7 1 0.002664056 0.002422485 0.000619502 8 1 -0.001496672 0.003918839 0.001147212 9 1 -0.001342215 -0.002500636 -0.002130345 10 1 0.004415736 -0.000455416 -0.001212497 11 8 -0.058871697 0.060411891 0.034954114 12 16 0.106540798 0.008844626 -0.158557432 13 8 0.000412835 -0.011134038 0.115685748 14 6 -0.002917220 0.020825777 0.010433007 15 1 0.013683756 -0.013905345 -0.018462968 16 1 0.018900058 0.067144064 0.097457321 17 6 -0.054787433 -0.039624362 0.032598143 18 1 -0.000635081 -0.055096275 -0.003908322 19 1 0.013933244 0.005738987 -0.035976978 ------------------------------------------------------------------- Cartesian Forces: Max 0.158557432 RMS 0.041157977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111027798 RMS 0.026739347 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01586 0.01796 0.01805 0.01816 0.02018 Eigenvalues --- 0.02019 0.02130 0.02140 0.02159 0.02225 Eigenvalues --- 0.02293 0.03164 0.04025 0.06166 0.06668 Eigenvalues --- 0.07062 0.07361 0.10714 0.11726 0.13513 Eigenvalues --- 0.14152 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17588 0.21160 0.21624 0.22000 0.22613 Eigenvalues --- 0.23360 0.24425 0.24751 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.34085 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38613 0.39825 0.40366 Eigenvalues --- 0.41687 0.42259 0.42764 0.48490 0.49795 Eigenvalues --- 1.09047 RFO step: Lambda=-1.79310018D-01 EMin= 1.58596073D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.05236820 RMS(Int)= 0.00235859 Iteration 2 RMS(Cart)= 0.00248009 RMS(Int)= 0.00048154 Iteration 3 RMS(Cart)= 0.00001025 RMS(Int)= 0.00048146 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00048146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00350 0.00000 0.00228 0.00231 2.59653 R2 2.67590 -0.00033 0.00000 -0.00055 -0.00050 2.67540 R3 2.07869 -0.00361 0.00000 -0.00344 -0.00344 2.07525 R4 2.68721 0.00387 0.00000 0.00318 0.00317 2.69038 R5 2.07933 -0.00424 0.00000 -0.00404 -0.00404 2.07529 R6 2.68127 0.02081 0.00000 0.01669 0.01657 2.69785 R7 2.68725 0.04296 0.00000 0.03551 0.03571 2.72297 R8 2.68666 0.02599 0.00000 0.02150 0.02147 2.70813 R9 2.68735 0.07407 0.00000 0.05973 0.05946 2.74681 R10 2.59524 -0.00001 0.00000 -0.00003 -0.00002 2.59522 R11 2.07909 -0.00283 0.00000 -0.00269 -0.00269 2.07640 R12 2.07861 -0.00453 0.00000 -0.00431 -0.00431 2.07430 R13 2.67628 0.07165 0.00000 0.02698 0.02704 2.70332 R14 4.09321 -0.03180 0.00000 -0.06318 -0.06329 4.02992 R15 3.52356 -0.11103 0.00000 -0.13792 -0.13792 3.38564 R16 3.22311 0.07892 0.00000 0.07310 0.07330 3.29641 R17 2.02201 -0.00277 0.00000 -0.00247 -0.00247 2.01954 R18 2.02201 0.05473 0.00000 0.04875 0.04875 2.07076 R19 2.02201 0.04741 0.00000 0.04223 0.04223 2.06424 R20 2.02201 0.03759 0.00000 0.03348 0.03348 2.05549 A1 2.10096 0.00021 0.00000 -0.00112 -0.00113 2.09984 A2 2.10570 -0.00013 0.00000 0.00052 0.00053 2.10623 A3 2.07652 -0.00008 0.00000 0.00060 0.00060 2.07712 A4 2.10330 0.00541 0.00000 0.00573 0.00567 2.10897 A5 2.10981 -0.00318 0.00000 -0.00355 -0.00353 2.10628 A6 2.07008 -0.00223 0.00000 -0.00218 -0.00215 2.06793 A7 2.07862 0.00152 0.00000 0.00230 0.00228 2.08089 A8 2.12407 -0.01521 0.00000 -0.01676 -0.01658 2.10749 A9 2.08050 0.01369 0.00000 0.01446 0.01430 2.09480 A10 2.08061 -0.01528 0.00000 -0.01570 -0.01550 2.06511 A11 2.07798 0.01986 0.00000 0.01959 0.01894 2.09693 A12 2.12459 -0.00458 0.00000 -0.00388 -0.00344 2.12115 A13 2.10235 0.00760 0.00000 0.00916 0.00905 2.11141 A14 2.07073 -0.00170 0.00000 -0.00154 -0.00149 2.06924 A15 2.11010 -0.00590 0.00000 -0.00762 -0.00757 2.10253 A16 2.10053 0.00053 0.00000 -0.00036 -0.00038 2.10015 A17 2.07699 -0.00002 0.00000 0.00053 0.00055 2.07754 A18 2.10566 -0.00051 0.00000 -0.00018 -0.00016 2.10550 A19 1.67698 0.04865 0.00000 0.05863 0.05874 1.73572 A20 2.07659 -0.03299 0.00000 -0.03629 -0.03540 2.04119 A21 2.20543 -0.03827 0.00000 -0.03731 -0.03701 2.16842 A22 1.34490 0.06800 0.00000 0.08900 0.08947 1.43438 A23 2.12153 -0.02389 0.00000 -0.02358 -0.02359 2.09794 A24 2.67635 0.00286 0.00000 -0.00301 -0.00361 2.67274 A25 1.27603 0.08117 0.00000 0.13715 0.13813 1.41416 A26 1.37875 0.01179 0.00000 0.00398 0.00307 1.38181 A27 2.22020 -0.05036 0.00000 -0.08189 -0.08317 2.13703 A28 1.91063 -0.04992 0.00000 -0.07568 -0.07741 1.83322 A29 2.20160 -0.01506 0.00000 -0.01861 -0.01857 2.18303 A30 1.80032 0.00264 0.00000 0.00911 0.00945 1.80976 A31 1.95630 0.00709 0.00000 0.00519 0.00460 1.96090 A32 1.56918 0.02256 0.00000 0.04069 0.04086 1.61004 A33 1.95298 -0.00411 0.00000 -0.01133 -0.01173 1.94124 A34 1.91063 -0.00854 0.00000 -0.01378 -0.01370 1.89693 D1 -0.00019 -0.00087 0.00000 -0.00177 -0.00173 -0.00192 D2 -3.14154 -0.00004 0.00000 0.00098 0.00106 -3.14048 D3 3.14151 -0.00089 0.00000 -0.00243 -0.00244 3.13907 D4 0.00016 -0.00006 0.00000 0.00031 0.00035 0.00051 D5 -0.00005 0.00010 0.00000 -0.00032 -0.00035 -0.00040 D6 -3.14148 -0.00012 0.00000 -0.00076 -0.00079 3.14091 D7 3.14144 0.00012 0.00000 0.00033 0.00035 -3.14140 D8 0.00001 -0.00010 0.00000 -0.00011 -0.00010 -0.00009 D9 0.00030 0.00043 0.00000 0.00185 0.00187 0.00217 D10 -3.14138 -0.00049 0.00000 0.00094 0.00113 -3.14024 D11 -3.14153 -0.00039 0.00000 -0.00084 -0.00086 3.14079 D12 -0.00002 -0.00130 0.00000 -0.00175 -0.00160 -0.00162 D13 -0.00017 0.00076 0.00000 0.00011 0.00001 -0.00015 D14 3.14150 0.00004 0.00000 -0.00042 -0.00043 3.14107 D15 3.14150 0.00165 0.00000 0.00100 0.00075 -3.14093 D16 -0.00001 0.00094 0.00000 0.00047 0.00031 0.00030 D17 -2.72595 -0.01356 0.00000 -0.02894 -0.02897 -2.75492 D18 -0.98577 0.01216 0.00000 0.02393 0.02389 -0.96188 D19 1.06780 0.00700 0.00000 0.01544 0.01542 1.08321 D20 0.41556 -0.01448 0.00000 -0.02985 -0.02972 0.38584 D21 2.15574 0.01124 0.00000 0.02302 0.02314 2.17889 D22 -2.07388 0.00609 0.00000 0.01453 0.01467 -2.05920 D23 -0.00007 -0.00153 0.00000 -0.00218 -0.00207 -0.00214 D24 -3.14138 -0.00003 0.00000 0.00081 0.00088 -3.14050 D25 3.14145 -0.00079 0.00000 -0.00163 -0.00162 3.13982 D26 0.00014 0.00071 0.00000 0.00136 0.00133 0.00146 D27 -0.51669 0.00790 0.00000 0.02042 0.02075 -0.49594 D28 1.86382 -0.02404 0.00000 -0.05706 -0.05726 1.80656 D29 -2.67606 0.02462 0.00000 0.04417 0.04305 -2.63301 D30 2.62498 0.00716 0.00000 0.01987 0.02029 2.64527 D31 -1.27770 -0.02478 0.00000 -0.05761 -0.05771 -1.33541 D32 0.46561 0.02389 0.00000 0.04362 0.04260 0.50821 D33 0.00018 0.00111 0.00000 0.00230 0.00227 0.00245 D34 -3.14158 0.00134 0.00000 0.00275 0.00272 -3.13886 D35 3.14149 -0.00043 0.00000 -0.00076 -0.00074 3.14075 D36 -0.00027 -0.00020 0.00000 -0.00031 -0.00029 -0.00056 D37 1.40619 0.03643 0.00000 0.05737 0.05741 1.46360 D38 -0.25455 -0.00817 0.00000 -0.01439 -0.01489 -0.26944 D39 0.62321 -0.00638 0.00000 -0.01268 -0.01200 0.61120 D40 -2.19769 0.00210 0.00000 0.01608 0.01666 -2.18103 D41 2.23222 0.05703 0.00000 0.10966 0.10655 2.33878 D42 -0.17840 0.01222 0.00000 0.03029 0.03003 -0.14837 D43 -2.03356 -0.00507 0.00000 -0.00816 -0.00820 -2.04176 D44 2.31206 -0.00485 0.00000 -0.00893 -0.00886 2.30320 D45 -2.21387 0.00947 0.00000 0.01668 0.01674 -2.19713 D46 2.21416 -0.00782 0.00000 -0.02177 -0.02149 2.19267 D47 0.27659 -0.00760 0.00000 -0.02254 -0.02214 0.25445 Item Value Threshold Converged? Maximum Force 0.111028 0.000450 NO RMS Force 0.026739 0.000300 NO Maximum Displacement 0.236481 0.001800 NO RMS Displacement 0.052140 0.001200 NO Predicted change in Energy=-7.736228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.989529 -0.685667 -0.642212 2 6 0 -0.673254 -1.018896 -0.852743 3 6 0 0.375397 -0.157319 -0.422732 4 6 0 0.046697 1.065242 0.237156 5 6 0 -1.337106 1.377175 0.440875 6 6 0 -2.324469 0.524878 0.011066 7 1 0 -2.796427 -1.351070 -0.977091 8 1 0 -0.406596 -1.955846 -1.359749 9 1 0 -1.594528 2.317637 0.947424 10 1 0 -3.382758 0.770555 0.167743 11 8 0 3.015375 1.181173 1.213282 12 16 0 3.107709 0.118094 0.260513 13 8 0 3.694026 0.544657 -1.377816 14 6 0 1.101465 1.959447 0.685109 15 1 0 1.704610 2.838003 0.604699 16 1 0 0.339780 2.205066 1.433625 17 6 0 1.755119 -0.507798 -0.645931 18 1 0 1.848766 -1.494539 -0.186806 19 1 0 1.994766 -0.591405 -1.703622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374025 0.000000 3 C 2.433146 1.423690 0.000000 4 C 2.825808 2.459643 1.427638 0.000000 5 C 2.419515 2.802732 2.456248 1.433079 0.000000 6 C 1.415760 2.419900 2.818306 2.442445 1.373329 7 H 1.098175 2.152595 3.434068 3.923814 3.403464 8 H 2.152647 1.098196 2.173525 3.447107 3.900913 9 H 3.420937 3.901513 3.447222 2.183253 1.098784 10 H 2.172026 3.403665 3.915780 3.442792 2.151111 11 O 5.654822 4.765999 3.381950 3.127188 4.424830 12 S 5.238586 4.102166 2.829877 3.204283 4.623224 13 O 5.861536 4.668354 3.523954 4.022704 5.414149 14 C 4.279329 3.792775 2.497035 1.453547 2.518992 15 H 5.255255 4.759627 3.434294 2.454882 3.378297 16 H 4.253365 4.080153 3.004695 1.678283 2.117286 17 C 3.748872 2.490179 1.440933 2.484553 3.781022 18 H 3.948946 2.651470 2.003655 3.159062 4.334802 19 H 4.124329 2.832857 2.109850 3.210307 4.424426 6 7 8 9 10 6 C 0.000000 7 H 2.172183 0.000000 8 H 3.422186 2.494689 0.000000 9 H 2.150248 4.313668 4.999688 0.000000 10 H 1.097670 2.481072 4.315557 2.489806 0.000000 11 O 5.512711 6.707237 5.307660 4.755358 6.495988 12 S 5.453096 6.208778 4.390537 5.236494 6.523838 13 O 6.176703 6.773503 4.802909 6.043095 7.247113 14 C 3.774831 5.377359 4.667463 2.732304 4.667910 15 H 4.683634 6.348994 5.594393 3.357462 5.508773 16 H 3.456143 5.319158 5.066873 1.997651 4.185399 17 C 4.259238 4.640835 2.698034 4.662832 5.356681 18 H 4.640376 4.714123 2.583651 5.260745 5.711847 19 H 4.779334 4.905148 2.783251 5.326687 5.854460 11 12 13 14 15 11 O 0.000000 12 S 1.430535 0.000000 13 O 2.753090 1.791604 0.000000 14 C 2.132540 2.756062 3.602591 0.000000 15 H 2.198537 3.079781 3.625959 1.068695 0.000000 16 H 2.873277 3.659655 4.681039 1.095796 1.717699 17 C 2.810256 1.744385 2.324366 2.878581 3.572256 18 H 3.237384 2.094187 2.996966 3.639879 4.406607 19 H 3.562583 2.366402 2.069847 3.607058 4.144077 16 17 18 19 16 H 0.000000 17 C 3.699645 0.000000 18 H 4.311603 1.092347 0.000000 19 H 4.516807 1.087719 1.771355 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 3.018940 -0.970768 -0.122369 2 6 0 1.738419 -1.467593 -0.159495 3 6 0 0.616003 -0.603539 -0.016362 4 6 0 0.832292 0.795914 0.165023 5 6 0 2.181885 1.276913 0.195940 6 6 0 3.242548 0.415611 0.057431 7 1 0 3.882922 -1.639939 -0.230687 8 1 0 1.558007 -2.542027 -0.297617 9 1 0 2.352860 2.353188 0.336389 10 1 0 4.274138 0.789735 0.084519 11 8 0 -2.172209 1.222430 -0.590203 12 16 0 -2.152976 -0.199885 -0.438286 13 8 0 -2.705048 -0.856040 1.134775 14 6 0 -0.299205 1.696326 0.312576 15 1 0 -0.959294 2.312133 0.884568 16 1 0 0.414184 2.391657 -0.143888 17 6 0 -0.726061 -1.126740 -0.053925 18 1 0 -0.767327 -1.664783 -1.003677 19 1 0 -0.918733 -1.829672 0.753476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2197421 0.6555545 0.5470571 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 336.2285241291 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.009017 0.003082 0.001362 Ang= 1.10 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) = 0.187178798706 A.U. after 19 cycles NFock= 18 Conv=0.63D-08 -V/T= 1.0055 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 -0.007281540 -0.000806893 -0.000148644 2 6 0.009033411 -0.004801908 0.002560859 3 6 -0.026118348 0.029876608 0.001258620 4 6 0.031135654 -0.036803992 -0.051982287 5 6 0.003263268 0.002221266 0.004879846 6 6 -0.005796489 -0.000465389 -0.000550680 7 1 0.002291790 0.002020433 0.000403389 8 1 -0.001160688 0.003122898 0.000914283 9 1 -0.000053423 -0.002517363 -0.001957932 10 1 0.003511860 -0.000274247 -0.000895163 11 8 -0.072497265 0.057672143 0.029557738 12 16 0.100501010 0.005375851 -0.158902002 13 8 -0.017719088 -0.018572787 0.115276811 14 6 -0.022664881 0.003760980 0.023034736 15 1 0.011638404 -0.011858981 -0.023752150 16 1 0.024916846 0.036680032 0.060102851 17 6 -0.040918266 -0.035473738 0.026833391 18 1 -0.001263693 -0.035715464 -0.007565011 19 1 0.009181436 0.006560551 -0.019068653 ------------------------------------------------------------------- Cartesian Forces: Max 0.158902002 RMS 0.037139753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115635376 RMS 0.020576356 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.66D-02 DEPred=-7.74D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0497D+00 Trust test= 9.91D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09917950 RMS(Int)= 0.01542429 Iteration 2 RMS(Cart)= 0.01639343 RMS(Int)= 0.00219389 Iteration 3 RMS(Cart)= 0.00037987 RMS(Int)= 0.00216721 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00216721 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00216721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59653 0.00344 0.00463 0.00000 0.00473 2.60126 R2 2.67540 -0.00283 -0.00101 0.00000 -0.00086 2.67453 R3 2.07525 -0.00303 -0.00688 0.00000 -0.00688 2.06837 R4 2.69038 -0.00184 0.00634 0.00000 0.00630 2.69669 R5 2.07529 -0.00337 -0.00807 0.00000 -0.00807 2.06722 R6 2.69785 0.00109 0.03315 0.00000 0.03250 2.73034 R7 2.72297 0.02575 0.07143 0.00000 0.07193 2.79490 R8 2.70813 0.00069 0.04293 0.00000 0.04284 2.75096 R9 2.74681 0.01824 0.11892 0.00000 0.11788 2.86469 R10 2.59522 0.00136 -0.00004 0.00000 0.00000 2.59522 R11 2.07640 -0.00304 -0.00538 0.00000 -0.00538 2.07102 R12 2.07430 -0.00358 -0.00863 0.00000 -0.00863 2.06567 R13 2.70332 0.06528 0.05408 0.00000 0.05447 2.75779 R14 4.02992 -0.04441 -0.12658 0.00000 -0.12678 3.90313 R15 3.38564 -0.11564 -0.27584 0.00000 -0.27584 3.10980 R16 3.29641 0.05183 0.14661 0.00000 0.14738 3.44379 R17 2.01954 -0.00139 -0.00493 0.00000 -0.00493 2.01461 R18 2.07076 0.03196 0.09750 0.00000 0.09750 2.16825 R19 2.06424 0.02897 0.08446 0.00000 0.08446 2.14870 R20 2.05549 0.02006 0.06697 0.00000 0.06697 2.12246 A1 2.09984 -0.00186 -0.00225 0.00000 -0.00234 2.09749 A2 2.10623 0.00081 0.00105 0.00000 0.00110 2.10732 A3 2.07712 0.00105 0.00120 0.00000 0.00124 2.07837 A4 2.10897 0.00247 0.01135 0.00000 0.01106 2.12003 A5 2.10628 -0.00158 -0.00706 0.00000 -0.00692 2.09936 A6 2.06793 -0.00089 -0.00430 0.00000 -0.00417 2.06376 A7 2.08089 0.00026 0.00455 0.00000 0.00463 2.08552 A8 2.10749 -0.01256 -0.03316 0.00000 -0.03228 2.07522 A9 2.09480 0.01230 0.02860 0.00000 0.02765 2.12245 A10 2.06511 -0.00358 -0.03100 0.00000 -0.03017 2.03494 A11 2.09693 0.01871 0.03789 0.00000 0.03533 2.13226 A12 2.12115 -0.01513 -0.00689 0.00000 -0.00516 2.11598 A13 2.11141 0.00395 0.01811 0.00000 0.01771 2.12912 A14 2.06924 -0.00117 -0.00298 0.00000 -0.00279 2.06645 A15 2.10253 -0.00278 -0.01514 0.00000 -0.01495 2.08758 A16 2.10015 -0.00124 -0.00077 0.00000 -0.00092 2.09923 A17 2.07754 0.00093 0.00109 0.00000 0.00117 2.07870 A18 2.10550 0.00032 -0.00032 0.00000 -0.00025 2.10525 A19 1.73572 0.03903 0.11749 0.00000 0.11853 1.85425 A20 2.04119 -0.02025 -0.07080 0.00000 -0.06613 1.97506 A21 2.16842 -0.03757 -0.07402 0.00000 -0.07160 2.09682 A22 1.43438 0.04878 0.17894 0.00000 0.18156 1.61594 A23 2.09794 -0.01455 -0.04717 0.00000 -0.04904 2.04890 A24 2.67274 -0.00957 -0.00722 0.00000 -0.01118 2.66156 A25 1.41416 0.05406 0.27627 0.00000 0.27959 1.69375 A26 1.38181 0.01406 0.00613 0.00000 0.00228 1.38409 A27 2.13703 -0.03791 -0.16634 0.00000 -0.16922 1.96781 A28 1.83322 -0.02953 -0.15482 0.00000 -0.16332 1.66990 A29 2.18303 -0.01395 -0.03715 0.00000 -0.03782 2.14521 A30 1.80976 0.00318 0.01889 0.00000 0.02045 1.83021 A31 1.96090 0.00626 0.00920 0.00000 0.00614 1.96703 A32 1.61004 0.01833 0.08172 0.00000 0.08274 1.69278 A33 1.94124 -0.00346 -0.02347 0.00000 -0.02550 1.91575 A34 1.89693 -0.00668 -0.02740 0.00000 -0.02689 1.87005 D1 -0.00192 -0.00082 -0.00346 0.00000 -0.00333 -0.00525 D2 -3.14048 -0.00016 0.00212 0.00000 0.00234 -3.13814 D3 3.13907 -0.00078 -0.00488 0.00000 -0.00488 3.13418 D4 0.00051 -0.00012 0.00070 0.00000 0.00079 0.00130 D5 -0.00040 0.00014 -0.00070 0.00000 -0.00077 -0.00117 D6 3.14091 0.00000 -0.00159 0.00000 -0.00168 3.13923 D7 -3.14140 0.00011 0.00070 0.00000 0.00075 -3.14065 D8 -0.00009 -0.00004 -0.00019 0.00000 -0.00016 -0.00024 D9 0.00217 0.00038 0.00374 0.00000 0.00375 0.00592 D10 -3.14024 -0.00064 0.00226 0.00000 0.00278 -3.13747 D11 3.14079 -0.00026 -0.00173 0.00000 -0.00181 3.13898 D12 -0.00162 -0.00128 -0.00320 0.00000 -0.00279 -0.00441 D13 -0.00015 0.00069 0.00003 0.00000 -0.00023 -0.00039 D14 3.14107 -0.00027 -0.00085 0.00000 -0.00069 3.14039 D15 -3.14093 0.00172 0.00149 0.00000 0.00080 -3.14013 D16 0.00030 0.00075 0.00062 0.00000 0.00035 0.00064 D17 -2.75492 -0.01061 -0.05794 0.00000 -0.05768 -2.81261 D18 -0.96188 0.00977 0.04778 0.00000 0.04761 -0.91427 D19 1.08321 0.00675 0.03084 0.00000 0.03076 1.11398 D20 0.38584 -0.01165 -0.05943 0.00000 -0.05870 0.32715 D21 2.17889 0.00873 0.04629 0.00000 0.04660 2.22549 D22 -2.05920 0.00572 0.02935 0.00000 0.02975 -2.02945 D23 -0.00214 -0.00137 -0.00414 0.00000 -0.00382 -0.00596 D24 -3.14050 -0.00017 0.00177 0.00000 0.00202 -3.13848 D25 3.13982 -0.00040 -0.00325 0.00000 -0.00338 3.13644 D26 0.00146 0.00080 0.00266 0.00000 0.00246 0.00392 D27 -0.49594 0.00456 0.04149 0.00000 0.04288 -0.45307 D28 1.80656 -0.01859 -0.11451 0.00000 -0.11531 1.69125 D29 -2.63301 0.01978 0.08610 0.00000 0.08225 -2.55076 D30 2.64527 0.00357 0.04059 0.00000 0.04240 2.68767 D31 -1.33541 -0.01958 -0.11542 0.00000 -0.11579 -1.45120 D32 0.50821 0.01879 0.08519 0.00000 0.08178 0.58998 D33 0.00245 0.00097 0.00454 0.00000 0.00442 0.00687 D34 -3.13886 0.00111 0.00544 0.00000 0.00535 -3.13351 D35 3.14075 -0.00025 -0.00148 0.00000 -0.00146 3.13928 D36 -0.00056 -0.00010 -0.00058 0.00000 -0.00054 -0.00110 D37 1.46360 0.02270 0.11481 0.00000 0.11484 1.57844 D38 -0.26944 -0.00455 -0.02979 0.00000 -0.03301 -0.30244 D39 0.61120 -0.00309 -0.02401 0.00000 -0.01998 0.59122 D40 -2.18103 0.01039 0.03332 0.00000 0.03649 -2.14455 D41 2.33878 0.03417 0.21311 0.00000 0.19908 2.53786 D42 -0.14837 0.00955 0.06006 0.00000 0.05793 -0.09044 D43 -2.04176 -0.00439 -0.01640 0.00000 -0.01705 -2.05881 D44 2.30320 -0.00435 -0.01771 0.00000 -0.01751 2.28569 D45 -2.19713 0.00789 0.03349 0.00000 0.03350 -2.16362 D46 2.19267 -0.00605 -0.04297 0.00000 -0.04147 2.15120 D47 0.25445 -0.00601 -0.04428 0.00000 -0.04194 0.21251 Item Value Threshold Converged? Maximum Force 0.115635 0.000450 NO RMS Force 0.020576 0.000300 NO Maximum Displacement 0.401726 0.001800 NO RMS Displacement 0.102666 0.001200 NO Predicted change in Energy=-8.553453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030199 -0.709096 -0.645709 2 6 0 -0.709467 -1.036609 -0.853625 3 6 0 0.346988 -0.174419 -0.432988 4 6 0 0.028894 1.067756 0.232871 5 6 0 -1.383839 1.357660 0.431225 6 6 0 -2.369182 0.502043 0.003379 7 1 0 -2.831256 -1.376126 -0.979452 8 1 0 -0.445555 -1.970745 -1.358016 9 1 0 -1.658751 2.293632 0.930678 10 1 0 -3.423612 0.745641 0.157370 11 8 0 2.960789 1.236845 1.138811 12 16 0 3.164381 0.136784 0.201718 13 8 0 3.901242 0.603256 -1.193834 14 6 0 1.102413 2.027693 0.706284 15 1 0 1.716831 2.891138 0.590132 16 1 0 0.552364 2.404545 1.640056 17 6 0 1.745869 -0.580071 -0.689911 18 1 0 1.828715 -1.629690 -0.260609 19 1 0 1.982417 -0.650852 -1.785591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376527 0.000000 3 C 2.445843 1.427026 0.000000 4 C 2.858140 2.480726 1.444836 0.000000 5 C 2.418480 2.799668 2.467770 1.455748 0.000000 6 C 1.415303 2.420033 2.832948 2.474564 1.373329 7 H 1.094535 2.152462 3.441505 3.952561 3.399795 8 H 2.147147 1.093925 2.170390 3.462444 3.893590 9 H 3.411648 3.895560 3.460325 2.199512 1.095936 10 H 2.168593 3.400751 3.925871 3.468322 2.147147 11 O 5.646340 4.754910 3.360680 3.073325 4.403529 12 S 5.330788 4.182977 2.904720 3.270927 4.714819 13 O 6.099565 4.905460 3.717040 4.152870 5.580504 14 C 4.373917 3.886665 2.591891 1.515929 2.589604 15 H 5.341275 4.837205 3.510112 2.510277 3.462797 16 H 4.646408 4.433080 3.315229 2.010272 2.511199 17 C 3.778530 2.502779 1.478996 2.552423 3.847962 18 H 3.985851 2.673159 2.083996 3.280106 4.441102 19 H 4.171787 2.874649 2.175120 3.293031 4.503339 6 7 8 9 10 6 C 0.000000 7 H 2.169559 0.000000 8 H 3.415907 2.487660 0.000000 9 H 2.138782 4.300057 4.989477 0.000000 10 H 1.093104 2.478940 4.306272 2.471643 0.000000 11 O 5.498884 6.697943 5.303392 4.743445 6.478047 12 S 5.549151 6.295373 4.461624 5.333477 6.616217 13 O 6.384495 7.020715 5.054412 6.187443 7.449800 14 C 3.856637 5.468220 4.758681 2.783002 4.736018 15 H 4.769440 6.431037 5.666490 3.444929 5.587003 16 H 3.851448 5.710006 5.396985 2.324767 4.556172 17 C 4.311063 4.654848 2.680052 4.740877 5.403604 18 H 4.715539 4.721901 2.548121 5.382754 5.779605 19 H 4.844171 4.934301 2.796424 5.413520 5.911889 11 12 13 14 15 11 O 0.000000 12 S 1.459359 0.000000 13 O 2.593669 1.645638 0.000000 14 C 2.065450 2.842857 3.670547 0.000000 15 H 2.141300 3.135719 3.631610 1.066086 0.000000 16 H 2.723102 3.746224 4.742421 1.147389 1.641675 17 C 2.849813 1.822377 2.509947 3.027181 3.699817 18 H 3.384818 2.262340 3.186272 3.852122 4.601540 19 H 3.615624 2.442704 2.367457 3.762771 4.273206 16 17 18 19 16 H 0.000000 17 C 3.970029 0.000000 18 H 4.638604 1.137042 0.000000 19 H 4.807864 1.123156 1.818603 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 3.079150 -0.970374 -0.080671 2 6 0 1.797794 -1.472436 -0.110448 3 6 0 0.660194 -0.618207 0.001633 4 6 0 0.851944 0.806909 0.142444 5 6 0 2.228345 1.280601 0.160751 6 6 0 3.294836 0.421587 0.057189 7 1 0 3.943346 -1.637281 -0.160721 8 1 0 1.629123 -2.548337 -0.213692 9 1 0 2.407998 2.356249 0.269294 10 1 0 4.319716 0.800966 0.081020 11 8 0 -2.114318 1.192019 -0.563466 12 16 0 -2.193979 -0.255740 -0.398011 13 8 0 -2.916379 -0.707574 1.009863 14 6 0 -0.312509 1.769802 0.264624 15 1 0 -0.990847 2.366325 0.830803 16 1 0 0.171392 2.647431 -0.294043 17 6 0 -0.690880 -1.218956 -0.031999 18 1 0 -0.702971 -1.857143 -0.972974 19 1 0 -0.881755 -1.905485 0.836174 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2379968 0.6316454 0.5239342 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 333.0286527242 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.015883 0.004467 0.000405 Ang= 1.89 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) = 0.966434181090E-01 A.U. after 19 cycles NFock= 18 Conv=0.61D-08 -V/T= 1.0029 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 -0.005104601 0.002468917 0.001592088 2 6 0.012450620 0.002097960 0.004501048 3 6 -0.001175996 0.036989728 0.008600190 4 6 0.030346676 -0.008898503 -0.024757988 5 6 0.036400760 0.006764201 0.005981537 6 6 -0.001564099 -0.005349643 -0.002833280 7 1 0.001492945 0.001093869 0.000109329 8 1 -0.000456121 0.001482221 0.000409930 9 1 0.002068098 -0.002047918 -0.001441379 10 1 0.001622381 0.000121722 -0.000321345 11 8 -0.092000809 0.052532207 0.022813360 12 16 0.080580253 -0.006070841 -0.125590307 13 8 -0.036801939 -0.025001308 0.081732755 14 6 -0.032244047 -0.023201101 0.042907053 15 1 0.006901366 -0.007166067 -0.032886465 16 1 0.021923684 -0.006822068 0.005511760 17 6 -0.024876850 -0.025844715 0.018652873 18 1 -0.001057457 -0.000237078 -0.012184389 19 1 0.001495137 0.007088415 0.007203230 ------------------------------------------------------------------- Cartesian Forces: Max 0.125590307 RMS 0.030918295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092877411 RMS 0.016485776 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.514 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.84661. Iteration 1 RMS(Cart)= 0.08380839 RMS(Int)= 0.00914756 Iteration 2 RMS(Cart)= 0.00984894 RMS(Int)= 0.00156968 Iteration 3 RMS(Cart)= 0.00014435 RMS(Int)= 0.00156513 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00156513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60126 0.00112 0.00400 0.00000 0.00405 2.60531 R2 2.67453 -0.00586 -0.00073 0.00000 -0.00064 2.67389 R3 2.06837 -0.00179 -0.00582 0.00000 -0.00582 2.06255 R4 2.69669 -0.01020 0.00534 0.00000 0.00530 2.70199 R5 2.06722 -0.00156 -0.00683 0.00000 -0.00683 2.06038 R6 2.73034 -0.02977 0.02751 0.00000 0.02658 2.75693 R7 2.79490 -0.00873 0.06090 0.00000 0.06082 2.85572 R8 2.75096 -0.03406 0.03627 0.00000 0.03623 2.78719 R9 2.86469 -0.05647 0.09980 0.00000 0.09896 2.96365 R10 2.59522 0.00175 0.00000 0.00000 0.00005 2.59526 R11 2.07102 -0.00292 -0.00456 0.00000 -0.00456 2.06646 R12 2.06567 -0.00158 -0.00731 0.00000 -0.00731 2.05836 R13 2.75779 0.05313 0.04612 0.00000 0.04696 2.80475 R14 3.90313 -0.06252 -0.10734 0.00000 -0.10736 3.79578 R15 3.10980 -0.09288 -0.23353 0.00000 -0.23353 2.87628 R16 3.44379 0.00603 0.12478 0.00000 0.12555 3.56934 R17 2.01461 0.00176 -0.00417 0.00000 -0.00417 2.01044 R18 2.16825 -0.00827 0.08254 0.00000 0.08254 2.25079 R19 2.14870 -0.00446 0.07151 0.00000 0.07151 2.22020 R20 2.12246 -0.00716 0.05669 0.00000 0.05669 2.17915 A1 2.09749 -0.00490 -0.00198 0.00000 -0.00214 2.09535 A2 2.10732 0.00216 0.00093 0.00000 0.00101 2.10833 A3 2.07837 0.00274 0.00105 0.00000 0.00113 2.07950 A4 2.12003 -0.00128 0.00937 0.00000 0.00907 2.12911 A5 2.09936 0.00057 -0.00586 0.00000 -0.00572 2.09363 A6 2.06376 0.00071 -0.00353 0.00000 -0.00339 2.06037 A7 2.08552 -0.00102 0.00392 0.00000 0.00416 2.08968 A8 2.07522 -0.00998 -0.02733 0.00000 -0.02644 2.04877 A9 2.12245 0.01099 0.02341 0.00000 0.02228 2.14473 A10 2.03494 0.01192 -0.02554 0.00000 -0.02489 2.01005 A11 2.13226 0.01560 0.02991 0.00000 0.02796 2.16022 A12 2.11598 -0.02752 -0.00437 0.00000 -0.00307 2.11292 A13 2.12912 -0.00095 0.01499 0.00000 0.01469 2.14381 A14 2.06645 -0.00096 -0.00236 0.00000 -0.00222 2.06423 A15 2.08758 0.00191 -0.01266 0.00000 -0.01252 2.07506 A16 2.09923 -0.00378 -0.00078 0.00000 -0.00093 2.09830 A17 2.07870 0.00229 0.00099 0.00000 0.00107 2.07977 A18 2.10525 0.00149 -0.00021 0.00000 -0.00013 2.10512 A19 1.85425 0.02404 0.10035 0.00000 0.10094 1.95520 A20 1.97506 0.00076 -0.05599 0.00000 -0.05250 1.92256 A21 2.09682 -0.03619 -0.06062 0.00000 -0.05709 2.03973 A22 1.61594 0.01719 0.15371 0.00000 0.15568 1.77161 A23 2.04890 -0.00325 -0.04152 0.00000 -0.04380 2.00510 A24 2.66156 -0.02312 -0.00947 0.00000 -0.01411 2.64744 A25 1.69375 0.01735 0.23670 0.00000 0.23749 1.93124 A26 1.38409 0.01471 0.00193 0.00000 -0.00212 1.38197 A27 1.96781 -0.01854 -0.14326 0.00000 -0.14029 1.82752 A28 1.66990 0.00371 -0.13827 0.00000 -0.14516 1.52474 A29 2.14521 -0.00872 -0.03202 0.00000 -0.03340 2.11181 A30 1.83021 0.00351 0.01731 0.00000 0.01815 1.84836 A31 1.96703 0.00359 0.00520 0.00000 0.00261 1.96964 A32 1.69278 0.00936 0.07005 0.00000 0.07119 1.76396 A33 1.91575 -0.00273 -0.02159 0.00000 -0.02357 1.89218 A34 1.87005 -0.00304 -0.02276 0.00000 -0.02208 1.84796 D1 -0.00525 -0.00058 -0.00282 0.00000 -0.00289 -0.00814 D2 -3.13814 -0.00044 0.00198 0.00000 0.00178 -3.13635 D3 3.13418 -0.00040 -0.00413 0.00000 -0.00408 3.13010 D4 0.00130 -0.00025 0.00067 0.00000 0.00059 0.00189 D5 -0.00117 0.00025 -0.00065 0.00000 -0.00055 -0.00172 D6 3.13923 0.00015 -0.00142 0.00000 -0.00133 3.13790 D7 -3.14065 0.00007 0.00064 0.00000 0.00063 -3.14002 D8 -0.00024 -0.00004 -0.00013 0.00000 -0.00016 -0.00040 D9 0.00592 0.00011 0.00318 0.00000 0.00307 0.00899 D10 -3.13747 -0.00115 0.00235 0.00000 0.00193 -3.13554 D11 3.13898 -0.00004 -0.00154 0.00000 -0.00152 3.13745 D12 -0.00441 -0.00130 -0.00237 0.00000 -0.00267 -0.00709 D13 -0.00039 0.00072 -0.00020 0.00000 -0.00001 -0.00040 D14 3.14039 -0.00029 -0.00058 0.00000 -0.00038 3.14001 D15 -3.14013 0.00203 0.00068 0.00000 0.00126 -3.13887 D16 0.00064 0.00103 0.00030 0.00000 0.00089 0.00153 D17 -2.81261 -0.00521 -0.04884 0.00000 -0.04813 -2.86073 D18 -0.91427 0.00524 0.04031 0.00000 0.04026 -0.87401 D19 1.11398 0.00550 0.02604 0.00000 0.02602 1.13999 D20 0.32715 -0.00651 -0.04969 0.00000 -0.04933 0.27781 D21 2.22549 0.00394 0.03945 0.00000 0.03905 2.26454 D22 -2.02945 0.00420 0.02519 0.00000 0.02481 -2.00465 D23 -0.00596 -0.00110 -0.00323 0.00000 -0.00340 -0.00936 D24 -3.13848 -0.00035 0.00171 0.00000 0.00170 -3.13678 D25 3.13644 -0.00012 -0.00286 0.00000 -0.00306 3.13339 D26 0.00392 0.00062 0.00208 0.00000 0.00204 0.00597 D27 -0.45307 0.00029 0.03630 0.00000 0.03714 -0.41593 D28 1.69125 -0.00920 -0.09762 0.00000 -0.09772 1.59352 D29 -2.55076 0.01253 0.06964 0.00000 0.07027 -2.48049 D30 2.68767 -0.00074 0.03590 0.00000 0.03674 2.72441 D31 -1.45120 -0.01023 -0.09803 0.00000 -0.09812 -1.54932 D32 0.58998 0.01150 0.06923 0.00000 0.06987 0.65985 D33 0.00687 0.00060 0.00374 0.00000 0.00381 0.01068 D34 -3.13351 0.00071 0.00453 0.00000 0.00460 -3.12891 D35 3.13928 -0.00017 -0.00124 0.00000 -0.00127 3.13801 D36 -0.00110 -0.00006 -0.00046 0.00000 -0.00047 -0.00157 D37 1.57844 0.00110 0.09723 0.00000 0.09723 1.67567 D38 -0.30244 0.00085 -0.02794 0.00000 -0.03068 -0.33313 D39 0.59122 -0.00022 -0.01692 0.00000 -0.01323 0.57799 D40 -2.14455 0.02030 0.03089 0.00000 0.03337 -2.11117 D41 2.53786 0.00687 0.16855 0.00000 0.16214 2.70000 D42 -0.09044 0.00404 0.04904 0.00000 0.04581 -0.04463 D43 -2.05881 -0.00390 -0.01443 0.00000 -0.01584 -2.07464 D44 2.28569 -0.00387 -0.01483 0.00000 -0.01512 2.27056 D45 -2.16362 0.00472 0.02837 0.00000 0.02772 -2.13590 D46 2.15120 -0.00322 -0.03511 0.00000 -0.03393 2.11727 D47 0.21251 -0.00319 -0.03550 0.00000 -0.03322 0.17929 Item Value Threshold Converged? Maximum Force 0.092877 0.000450 NO RMS Force 0.016486 0.000300 NO Maximum Displacement 0.428883 0.001800 NO RMS Displacement 0.084978 0.001200 NO Predicted change in Energy=-1.730833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062542 -0.729083 -0.651236 2 6 0 -0.737512 -1.050690 -0.855167 3 6 0 0.324059 -0.188026 -0.438884 4 6 0 0.013443 1.069057 0.233173 5 6 0 -1.423750 1.339169 0.425264 6 6 0 -2.406502 0.481258 -0.004023 7 1 0 -2.857784 -1.397231 -0.986551 8 1 0 -0.474398 -1.981429 -1.358426 9 1 0 -1.714207 2.270191 0.919862 10 1 0 -3.457982 0.722477 0.146452 11 8 0 2.908834 1.280769 1.079983 12 16 0 3.208182 0.159638 0.154599 13 8 0 4.030272 0.658651 -1.025156 14 6 0 1.101019 2.083543 0.730717 15 1 0 1.727337 2.931185 0.585584 16 1 0 0.779319 2.568036 1.770149 17 6 0 1.738184 -0.639597 -0.721725 18 1 0 1.809941 -1.742257 -0.322556 19 1 0 1.973134 -0.696276 -1.849270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378668 0.000000 3 C 2.456359 1.429829 0.000000 4 C 2.885342 2.498348 1.458904 0.000000 5 C 2.417555 2.796758 2.476674 1.474918 0.000000 6 C 1.414962 2.420091 2.844821 2.501580 1.373354 7 H 1.091452 2.152419 3.447643 3.976714 3.396699 8 H 2.142590 1.090308 2.167806 3.475146 3.887054 9 H 3.403723 3.890105 3.470382 2.213377 1.093524 10 H 2.165776 3.398282 3.933887 3.489761 2.143862 11 O 5.634821 4.740922 3.338470 3.024103 4.382163 12 S 5.405527 4.248884 2.965006 3.322586 4.787415 13 O 6.260033 5.067791 3.846634 4.229272 5.684468 14 C 4.452952 3.964674 2.670517 1.568296 2.649878 15 H 5.412067 4.899650 3.570463 2.555220 3.534058 16 H 4.980991 4.721042 3.561316 2.279430 2.858731 17 C 3.802433 2.513140 1.511180 2.608842 3.902425 18 H 4.016302 2.692853 2.153372 3.382267 4.528927 19 H 4.209875 2.908857 2.228667 3.360559 4.566767 6 7 8 9 10 6 C 0.000000 7 H 2.167427 0.000000 8 H 3.410610 2.481956 0.000000 9 H 2.129112 4.288609 4.980361 0.000000 10 H 1.089238 2.477317 4.298551 2.456488 0.000000 11 O 5.483346 6.685517 5.294717 4.730444 6.459064 12 S 5.626124 6.365690 4.520487 5.410173 6.689888 13 O 6.519681 7.188426 5.231935 6.275285 7.579623 14 C 3.925540 5.544089 4.834300 2.827739 4.793574 15 H 4.841323 6.498472 5.723686 3.520352 5.653208 16 H 4.201403 6.045764 5.661927 2.651296 4.898694 17 C 4.353140 4.665519 2.664849 4.804235 5.441426 18 H 4.777434 4.727324 2.519610 5.482970 5.834886 19 H 4.896196 4.957156 2.807661 5.483111 5.957582 11 12 13 14 15 11 O 0.000000 12 S 1.484210 0.000000 13 O 2.465008 1.522061 0.000000 14 C 2.008638 2.910921 3.700531 0.000000 15 H 2.089075 3.171770 3.614195 1.063877 0.000000 16 H 2.582290 3.782824 4.693419 1.191069 1.560068 17 C 2.881732 1.888813 2.651638 3.151358 3.802585 18 H 3.509041 2.408310 3.344828 4.030968 4.761575 19 H 3.655785 2.504680 2.597461 3.891569 4.375774 16 17 18 19 16 H 0.000000 17 C 4.173460 0.000000 18 H 4.901043 1.174881 0.000000 19 H 5.018080 1.153158 1.857839 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 3.127929 -0.958736 -0.055697 2 6 0 1.847374 -1.468969 -0.079503 3 6 0 0.694937 -0.627593 0.012092 4 6 0 0.861211 0.817512 0.123566 5 6 0 2.258610 1.289308 0.131795 6 6 0 3.332680 0.437161 0.052314 7 1 0 3.994176 -1.619962 -0.116233 8 1 0 1.691514 -2.545232 -0.157844 9 1 0 2.441977 2.363890 0.218090 10 1 0 4.350604 0.824242 0.073298 11 8 0 -2.071420 1.160979 -0.529812 12 16 0 -2.229519 -0.304324 -0.354390 13 8 0 -3.049067 -0.597613 0.894205 14 6 0 -0.334344 1.827174 0.227407 15 1 0 -1.030980 2.398957 0.792736 16 1 0 -0.098993 2.821326 -0.384896 17 6 0 -0.659141 -1.297914 -0.016299 18 1 0 -0.642924 -2.017106 -0.945193 19 1 0 -0.844714 -1.971508 0.901092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2481318 0.6154912 0.5074856 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 330.9326547835 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010944 0.002321 -0.001608 Ang= 1.30 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) = 0.762797563679E-01 A.U. after 19 cycles NFock= 18 Conv=0.57D-08 -V/T= 1.0023 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 -0.002374110 0.004162243 0.002403061 2 6 0.013717470 0.007604013 0.005877221 3 6 0.016891207 0.039095688 0.012450471 4 6 0.024382788 0.002160629 -0.010824232 5 6 0.054174966 0.008491698 0.004781045 6 6 0.002277898 -0.007686390 -0.003978119 7 1 0.000777956 0.000259580 -0.000127304 8 1 0.000203660 0.000055304 -0.000075482 9 1 0.003759353 -0.001263969 -0.000724742 10 1 -0.000033960 0.000470827 0.000131075 11 8 -0.102844778 0.048806406 0.021566228 12 16 0.044528673 -0.024545320 -0.066194124 13 8 -0.022792700 -0.016917969 0.023020661 14 6 -0.018906551 -0.040880915 0.051110055 15 1 0.002531719 -0.002392261 -0.039637688 16 1 0.007312869 -0.031116782 -0.021297057 17 6 -0.019030219 -0.018998629 0.009930057 18 1 -0.000150235 0.026030487 -0.013774978 19 1 -0.004426005 0.006665359 0.025363851 ------------------------------------------------------------------- Cartesian Forces: Max 0.102844778 RMS 0.025800991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093852439 RMS 0.018305870 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01541 0.01787 0.01805 0.01816 0.02018 Eigenvalues --- 0.02023 0.02127 0.02158 0.02180 0.02264 Eigenvalues --- 0.02293 0.03650 0.04558 0.05472 0.05812 Eigenvalues --- 0.06549 0.07180 0.10834 0.11427 0.12414 Eigenvalues --- 0.12843 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.18784 0.20555 0.21999 0.22347 0.22797 Eigenvalues --- 0.23880 0.24641 0.24881 0.32388 0.33647 Eigenvalues --- 0.33661 0.33684 0.33690 0.37058 0.37230 Eigenvalues --- 0.37230 0.37319 0.39561 0.40291 0.40719 Eigenvalues --- 0.41846 0.42367 0.44308 0.48515 0.49874 Eigenvalues --- 1.05533 RFO step: Lambda=-9.26622301D-02 EMin= 1.54128251D-02 Quartic linear search produced a step of -0.08386. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.06846769 RMS(Int)= 0.01590948 Iteration 2 RMS(Cart)= 0.01824971 RMS(Int)= 0.00052734 Iteration 3 RMS(Cart)= 0.00012974 RMS(Int)= 0.00051605 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00051605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60531 -0.00157 -0.00034 0.00138 0.00088 2.60619 R2 2.67389 -0.00759 0.00005 -0.00760 -0.00774 2.66615 R3 2.06255 -0.00069 0.00049 -0.00230 -0.00182 2.06073 R4 2.70199 -0.01592 -0.00044 -0.02561 -0.02603 2.67596 R5 2.06038 0.00004 0.00057 -0.00116 -0.00058 2.05980 R6 2.75693 -0.04996 -0.00223 -0.08431 -0.08665 2.67028 R7 2.85572 -0.03418 -0.00510 -0.04970 -0.05501 2.80070 R8 2.78719 -0.05448 -0.00304 -0.08379 -0.08667 2.70052 R9 2.96365 -0.09385 -0.00830 -0.13773 -0.14615 2.81750 R10 2.59526 0.00096 0.00000 0.00312 0.00309 2.59835 R11 2.06646 -0.00240 0.00038 -0.00541 -0.00503 2.06143 R12 2.05836 0.00016 0.00061 -0.00101 -0.00040 2.05796 R13 2.80475 0.04511 -0.00394 0.03885 0.03518 2.83993 R14 3.79578 -0.07237 0.00900 -0.37118 -0.36195 3.43383 R15 2.87628 -0.03570 0.01958 -0.15552 -0.13594 2.74034 R16 3.56934 -0.02192 -0.01053 -0.02263 -0.03311 3.53623 R17 2.01044 0.00499 0.00035 0.00752 0.00787 2.01830 R18 2.25079 -0.03322 -0.00692 -0.04545 -0.05237 2.19842 R19 2.22020 -0.02912 -0.00600 -0.03846 -0.04446 2.17574 R20 2.17915 -0.02603 -0.00475 -0.03637 -0.04113 2.13803 A1 2.09535 -0.00676 0.00018 -0.00897 -0.00915 2.08620 A2 2.10833 0.00296 -0.00008 0.00314 0.00324 2.11156 A3 2.07950 0.00381 -0.00009 0.00583 0.00592 2.08542 A4 2.12911 -0.00315 -0.00076 -0.00838 -0.00927 2.11983 A5 2.09363 0.00179 0.00048 0.00461 0.00516 2.09880 A6 2.06037 0.00136 0.00028 0.00376 0.00411 2.06448 A7 2.08968 -0.00149 -0.00035 -0.00208 -0.00218 2.08750 A8 2.04877 -0.00928 0.00222 -0.00511 -0.00297 2.04580 A9 2.14473 0.01077 -0.00187 0.00716 0.00509 2.14982 A10 2.01005 0.02039 0.00209 0.03934 0.04176 2.05181 A11 2.16022 0.01262 -0.00234 0.02438 0.02189 2.18211 A12 2.11292 -0.03301 0.00026 -0.06372 -0.06366 2.04926 A13 2.14381 -0.00364 -0.00123 -0.01276 -0.01386 2.12995 A14 2.06423 -0.00153 0.00019 -0.00321 -0.00308 2.06114 A15 2.07506 0.00516 0.00105 0.01593 0.01692 2.09198 A16 2.09830 -0.00535 0.00008 -0.00719 -0.00734 2.09096 A17 2.07977 0.00314 -0.00009 0.00517 0.00519 2.08496 A18 2.10512 0.00221 0.00001 0.00202 0.00214 2.10726 A19 1.95520 0.01479 -0.00847 0.08359 0.07554 2.03074 A20 1.92256 0.01544 0.00440 0.02265 0.02533 1.94789 A21 2.03973 -0.03600 0.00479 -0.08307 -0.07771 1.96201 A22 1.77161 -0.00240 -0.01306 0.01046 -0.00240 1.76922 A23 2.00510 0.00252 0.00367 0.00120 0.00484 2.00993 A24 2.64744 -0.02749 0.00118 -0.10617 -0.10394 2.54351 A25 1.93124 -0.00190 -0.01992 0.02064 0.00161 1.93285 A26 1.38197 0.01253 0.00018 0.04590 0.04550 1.42747 A27 1.82752 -0.00828 0.01176 -0.06310 -0.05174 1.77578 A28 1.52474 0.02384 0.01217 0.08446 0.09961 1.62436 A29 2.11181 -0.00320 0.00280 -0.03485 -0.03225 2.07956 A30 1.84836 0.00287 -0.00152 0.02184 0.02013 1.86849 A31 1.96964 0.00087 -0.00022 0.00587 0.00565 1.97530 A32 1.76396 0.00224 -0.00597 0.02713 0.02158 1.78555 A33 1.89218 -0.00173 0.00198 -0.00896 -0.00735 1.88484 A34 1.84796 -0.00026 0.00185 -0.00299 -0.00123 1.84673 D1 -0.00814 -0.00039 0.00024 -0.00302 -0.00280 -0.01095 D2 -3.13635 -0.00054 -0.00015 -0.00256 -0.00279 -3.13914 D3 3.13010 -0.00014 0.00034 -0.00201 -0.00167 3.12844 D4 0.00189 -0.00028 -0.00005 -0.00155 -0.00165 0.00024 D5 -0.00172 0.00025 0.00005 0.00112 0.00119 -0.00053 D6 3.13790 0.00021 0.00011 0.00084 0.00095 3.13884 D7 -3.14002 0.00001 -0.00005 0.00014 0.00007 -3.13994 D8 -0.00040 -0.00003 0.00001 -0.00015 -0.00017 -0.00057 D9 0.00899 0.00006 -0.00026 0.00141 0.00118 0.01017 D10 -3.13554 -0.00135 -0.00016 -0.00741 -0.00783 3.13981 D11 3.13745 0.00020 0.00013 0.00096 0.00117 3.13863 D12 -0.00709 -0.00121 0.00022 -0.00785 -0.00784 -0.01492 D13 -0.00040 0.00054 0.00000 0.00210 0.00221 0.00181 D14 3.14001 -0.00035 0.00003 -0.00201 -0.00212 3.13789 D15 -3.13887 0.00207 -0.00011 0.01144 0.01180 -3.12708 D16 0.00153 0.00118 -0.00007 0.00734 0.00746 0.00900 D17 -2.86073 -0.00146 0.00404 -0.01513 -0.01090 -2.87164 D18 -0.87401 0.00185 -0.00338 0.01717 0.01362 -0.86038 D19 1.13999 0.00372 -0.00218 0.02975 0.02752 1.16751 D20 0.27781 -0.00295 0.00414 -0.02426 -0.02028 0.25754 D21 2.26454 0.00037 -0.00328 0.00803 0.00425 2.26879 D22 -2.00465 0.00223 -0.00208 0.02061 0.01815 -1.98650 D23 -0.00936 -0.00077 0.00028 -0.00413 -0.00397 -0.01332 D24 -3.13678 -0.00046 -0.00014 -0.00159 -0.00182 -3.13859 D25 3.13339 0.00006 0.00026 -0.00021 -0.00003 3.13336 D26 0.00597 0.00037 -0.00017 0.00233 0.00212 0.00809 D27 -0.41593 -0.00217 -0.00311 -0.01174 -0.01420 -0.43013 D28 1.59352 -0.00290 0.00820 -0.04012 -0.03132 1.56220 D29 -2.48049 0.00822 -0.00589 0.05403 0.04789 -2.43260 D30 2.72441 -0.00307 -0.00308 -0.01601 -0.01846 2.70595 D31 -1.54932 -0.00380 0.00823 -0.04438 -0.03558 -1.58490 D32 0.65985 0.00732 -0.00586 0.04977 0.04363 0.70348 D33 0.01068 0.00033 -0.00032 0.00249 0.00216 0.01284 D34 -3.12891 0.00037 -0.00039 0.00277 0.00240 -3.12650 D35 3.13801 -0.00004 0.00011 -0.00022 -0.00019 3.13783 D36 -0.00157 0.00000 0.00004 0.00007 0.00005 -0.00152 D37 1.67567 -0.01104 -0.00815 -0.03953 -0.04882 1.62685 D38 -0.33313 0.00390 0.00257 -0.01623 -0.01439 -0.34752 D39 0.57799 0.00085 0.00111 0.02236 0.02331 0.60130 D40 -2.11117 0.02465 -0.00280 0.12036 0.11667 -1.99450 D41 2.70000 -0.00588 -0.01360 0.00438 -0.00736 2.69264 D42 -0.04463 0.00027 -0.00384 0.00852 0.00402 -0.04061 D43 -2.07464 -0.00346 0.00133 -0.02218 -0.02084 -2.09549 D44 2.27056 -0.00356 0.00127 -0.02757 -0.02626 2.24431 D45 -2.13590 0.00173 -0.00232 0.01677 0.01330 -2.12260 D46 2.11727 -0.00199 0.00285 -0.01393 -0.01156 2.10571 D47 0.17929 -0.00209 0.00279 -0.01932 -0.01698 0.16231 Item Value Threshold Converged? Maximum Force 0.093852 0.000450 NO RMS Force 0.018306 0.000300 NO Maximum Displacement 0.398739 0.001800 NO RMS Displacement 0.078311 0.001200 NO Predicted change in Energy=-5.896332D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029298 -0.702556 -0.639749 2 6 0 -0.708469 -1.037242 -0.852846 3 6 0 0.345372 -0.186107 -0.440286 4 6 0 0.045247 1.028950 0.215672 5 6 0 -1.332403 1.339582 0.434271 6 6 0 -2.343245 0.507166 0.014893 7 1 0 -2.835102 -1.358115 -0.971555 8 1 0 -0.452613 -1.967839 -1.359427 9 1 0 -1.574134 2.276827 0.937382 10 1 0 -3.386671 0.771534 0.180265 11 8 0 2.697830 1.316591 1.058040 12 16 0 3.153252 0.193349 0.169552 13 8 0 3.937654 0.681196 -0.948293 14 6 0 1.056043 2.010168 0.703989 15 1 0 1.640695 2.870197 0.460592 16 1 0 0.749503 2.435163 1.742645 17 6 0 1.729544 -0.639388 -0.714381 18 1 0 1.809698 -1.725210 -0.339972 19 1 0 1.976143 -0.674880 -1.818003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379134 0.000000 3 C 2.438352 1.416057 0.000000 4 C 2.834359 2.445192 1.413053 0.000000 5 C 2.410293 2.774033 2.430537 1.429055 0.000000 6 C 1.410867 2.410531 2.813624 2.453052 1.374989 7 H 1.090492 2.153977 3.430927 3.924792 3.392937 8 H 2.145882 1.089999 2.157817 3.421922 3.863990 9 H 3.401652 3.864885 3.412992 2.168053 1.090862 10 H 2.165139 3.392898 3.902603 3.441741 2.146442 11 O 5.413426 4.560141 3.168145 2.797949 4.078284 12 S 5.321318 4.180017 2.898288 3.218703 4.637351 13 O 6.133065 4.954655 3.730251 4.077571 5.488029 14 C 4.322479 3.850187 2.576439 1.490956 2.495418 15 H 5.238717 4.744657 3.439540 2.448598 3.344068 16 H 4.821080 4.573822 3.435050 2.192044 2.691927 17 C 3.760113 2.474140 1.482067 2.546607 3.822466 18 H 3.984165 2.660358 2.126770 3.317744 4.457040 19 H 4.175237 2.875757 2.190072 3.281346 4.480768 6 7 8 9 10 6 C 0.000000 7 H 2.166627 0.000000 8 H 3.404247 2.489671 0.000000 9 H 2.138742 4.294983 4.954829 0.000000 10 H 1.089026 2.483208 4.299246 2.474757 0.000000 11 O 5.211119 6.471989 5.153341 4.380216 6.171607 12 S 5.507620 6.290432 4.473340 5.222894 6.565440 13 O 6.356706 7.073157 5.144013 6.040002 7.411312 14 C 3.780083 5.412373 4.728453 2.653943 4.641790 15 H 4.653423 6.321584 5.576827 3.303717 5.455033 16 H 4.033285 5.882621 5.518547 2.464307 4.724048 17 C 4.293488 4.628034 2.634897 4.706051 5.382077 18 H 4.728252 4.701895 2.493233 5.394279 5.788491 19 H 4.838787 4.932683 2.789425 5.376727 5.902963 11 12 13 14 15 11 O 0.000000 12 S 1.502828 0.000000 13 O 2.442594 1.450125 0.000000 14 C 1.817104 2.825728 3.577693 0.000000 15 H 1.971844 3.088373 3.471700 1.068040 0.000000 16 H 2.348589 3.643949 4.525689 1.163355 1.620845 17 C 2.811566 1.871291 2.583487 3.079857 3.702113 18 H 3.463491 2.397002 3.269411 3.951063 4.667679 19 H 3.571892 2.467748 2.538280 3.796908 4.227540 16 17 18 19 16 H 0.000000 17 C 4.055899 0.000000 18 H 4.771793 1.151354 0.000000 19 H 4.884182 1.131394 1.820844 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 3.075045 -0.935802 -0.046544 2 6 0 1.802039 -1.465839 -0.069518 3 6 0 0.655647 -0.639080 0.016932 4 6 0 0.811211 0.761817 0.116968 5 6 0 2.142834 1.280406 0.123492 6 6 0 3.244923 0.461329 0.052011 7 1 0 3.952716 -1.580675 -0.101366 8 1 0 1.657206 -2.543666 -0.143072 9 1 0 2.273114 2.360519 0.203269 10 1 0 4.250690 0.878441 0.072657 11 8 0 -1.887761 1.180522 -0.490283 12 16 0 -2.197504 -0.283102 -0.347604 13 8 0 -2.980810 -0.549503 0.843330 14 6 0 -0.307888 1.742621 0.209654 15 1 0 -0.962749 2.275335 0.863935 16 1 0 -0.084773 2.684554 -0.435618 17 6 0 -0.666527 -1.307726 -0.018992 18 1 0 -0.656226 -2.028393 -0.916852 19 1 0 -0.865040 -1.950993 0.890322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3432518 0.6536267 0.5356907 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 336.5324008297 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000325 0.001248 0.001934 Ang= -0.27 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) = 0.815299855981E-02 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 1.0002 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 -0.005648563 0.002932347 0.001854360 2 6 0.004798025 -0.002499198 -0.000196845 3 6 0.012110770 0.014587526 0.002038827 4 6 0.016881632 0.008972212 -0.008309554 5 6 0.018991901 0.009827714 0.005021889 6 6 -0.005337252 -0.007204089 -0.003634114 7 1 0.000605304 0.000100975 -0.000080990 8 1 -0.000682717 -0.000603110 -0.000382045 9 1 -0.000560341 0.000231116 0.000311622 10 1 -0.000079620 0.000237609 0.000154310 11 8 -0.108695315 0.049484846 0.022723538 12 16 0.021066620 -0.043759369 -0.023850056 13 8 0.011309148 0.002875072 -0.018754742 14 6 0.039690068 -0.021634490 0.060086331 15 1 -0.006829224 0.005158222 -0.035599594 16 1 0.007671693 -0.020341122 -0.014216592 17 6 -0.002901415 -0.018608066 0.008895715 18 1 0.000744228 0.015904539 -0.009618161 19 1 -0.003134941 0.004337266 0.013556101 ------------------------------------------------------------------- Cartesian Forces: Max 0.108695315 RMS 0.022284392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072008586 RMS 0.012383864 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.81D-02 DEPred=-5.90D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 8.4853D-01 1.5682D+00 Trust test= 1.16D+00 RLast= 5.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01532 0.01787 0.01807 0.01816 0.02015 Eigenvalues --- 0.02023 0.02129 0.02158 0.02185 0.02271 Eigenvalues --- 0.02292 0.03153 0.04236 0.04900 0.05782 Eigenvalues --- 0.06800 0.07193 0.10865 0.11067 0.11272 Eigenvalues --- 0.12486 0.15998 0.16000 0.16000 0.16036 Eigenvalues --- 0.17775 0.20474 0.22000 0.22492 0.22851 Eigenvalues --- 0.24202 0.24422 0.27495 0.32405 0.33648 Eigenvalues --- 0.33668 0.33684 0.33694 0.35709 0.37208 Eigenvalues --- 0.37236 0.37259 0.39547 0.40338 0.40990 Eigenvalues --- 0.41563 0.42506 0.48410 0.48494 0.58101 Eigenvalues --- 1.04843 RFO step: Lambda=-5.32672523D-02 EMin= 1.53178343D-02 Quartic linear search produced a step of 0.96242. Iteration 1 RMS(Cart)= 0.07912535 RMS(Int)= 0.05876330 Iteration 2 RMS(Cart)= 0.02829979 RMS(Int)= 0.03571507 Iteration 3 RMS(Cart)= 0.02477713 RMS(Int)= 0.01462380 Iteration 4 RMS(Cart)= 0.01679830 RMS(Int)= 0.00260739 Iteration 5 RMS(Cart)= 0.00011430 RMS(Int)= 0.00260606 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00260606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60619 0.00486 0.00085 0.01622 0.01707 2.62326 R2 2.66615 -0.00253 -0.00745 -0.00079 -0.00807 2.65808 R3 2.06073 -0.00048 -0.00175 -0.00218 -0.00393 2.05680 R4 2.67596 0.00188 -0.02505 0.02122 -0.00397 2.67199 R5 2.05980 0.00053 -0.00056 0.00089 0.00033 2.06013 R6 2.67028 -0.00846 -0.08339 0.01672 -0.07079 2.59950 R7 2.80070 -0.00876 -0.05295 0.00720 -0.04721 2.75349 R8 2.70052 -0.01067 -0.08341 0.02011 -0.06331 2.63721 R9 2.81750 -0.03500 -0.14066 -0.01661 -0.16029 2.65721 R10 2.59835 0.00774 0.00298 0.02275 0.02588 2.62424 R11 2.06143 0.00047 -0.00484 0.00399 -0.00085 2.06058 R12 2.05796 0.00016 -0.00039 -0.00088 -0.00127 2.05669 R13 2.83993 0.05637 0.03386 0.07399 0.11134 2.95127 R14 3.43383 -0.07201 -0.34834 -0.44731 -0.79468 2.63915 R15 2.74034 0.02154 -0.13083 0.15039 0.01956 2.75990 R16 3.53623 -0.01148 -0.03187 -0.00228 -0.03144 3.50479 R17 2.01830 0.00853 0.00757 0.02558 0.03315 2.05145 R18 2.19842 -0.02215 -0.05040 -0.03377 -0.08418 2.11425 R19 2.17574 -0.01808 -0.04279 -0.02357 -0.06636 2.10939 R20 2.13803 -0.01404 -0.03958 -0.01498 -0.05456 2.08347 A1 2.08620 -0.00089 -0.00881 0.00461 -0.00487 2.08133 A2 2.11156 0.00006 0.00311 -0.00390 -0.00045 2.11111 A3 2.08542 0.00083 0.00569 -0.00070 0.00532 2.09074 A4 2.11983 -0.00043 -0.00893 -0.00028 -0.01018 2.10965 A5 2.09880 -0.00063 0.00497 -0.00708 -0.00162 2.09718 A6 2.06448 0.00106 0.00396 0.00739 0.01182 2.07631 A7 2.08750 -0.00245 -0.00210 -0.00327 -0.00433 2.08317 A8 2.04580 -0.00378 -0.00286 0.00678 0.00659 2.05238 A9 2.14982 0.00621 0.00490 -0.00362 -0.00268 2.14714 A10 2.05181 0.00699 0.04019 0.00030 0.04228 2.09409 A11 2.18211 0.00802 0.02107 0.01469 0.03048 2.21259 A12 2.04926 -0.01501 -0.06127 -0.01502 -0.07286 1.97640 A13 2.12995 -0.00170 -0.01334 -0.00165 -0.01571 2.11424 A14 2.06114 0.00134 -0.00297 0.01547 0.01286 2.07400 A15 2.09198 0.00036 0.01628 -0.01380 0.00283 2.09481 A16 2.09096 -0.00152 -0.00706 0.00027 -0.00730 2.08365 A17 2.08496 0.00102 0.00500 0.00047 0.00572 2.09069 A18 2.10726 0.00051 0.00206 -0.00073 0.00158 2.10884 A19 2.03074 0.01944 0.07270 0.12116 0.19475 2.22548 A20 1.94789 0.00816 0.02438 0.01749 0.03659 1.98448 A21 1.96201 -0.02498 -0.07479 -0.07038 -0.13493 1.82708 A22 1.76922 0.00225 -0.00231 0.04165 0.04056 1.80978 A23 2.00993 -0.00279 0.00465 -0.01085 -0.00585 2.00408 A24 2.54351 -0.02796 -0.10003 -0.15196 -0.24881 2.29470 A25 1.93285 0.00313 0.00155 0.05683 0.06058 1.99343 A26 1.42747 0.01886 0.04379 0.11522 0.15980 1.58727 A27 1.77578 -0.00628 -0.04979 -0.04824 -0.09511 1.68067 A28 1.62436 0.01910 0.09587 0.04899 0.15455 1.77891 A29 2.07956 -0.00471 -0.03103 -0.04626 -0.07720 2.00237 A30 1.86849 0.00234 0.01937 0.02067 0.03885 1.90734 A31 1.97530 0.00159 0.00544 0.01009 0.01529 1.99059 A32 1.78555 0.00300 0.02077 0.02705 0.04969 1.83524 A33 1.88484 -0.00080 -0.00707 0.00331 -0.00599 1.87884 A34 1.84673 -0.00078 -0.00118 -0.00917 -0.01074 1.83599 D1 -0.01095 -0.00045 -0.00270 -0.00156 -0.00455 -0.01550 D2 -3.13914 -0.00068 -0.00268 -0.00375 -0.00720 3.13684 D3 3.12844 -0.00007 -0.00160 0.00110 -0.00042 3.12801 D4 0.00024 -0.00030 -0.00159 -0.00109 -0.00307 -0.00283 D5 -0.00053 0.00022 0.00115 0.00101 0.00245 0.00192 D6 3.13884 0.00035 0.00091 0.00279 0.00388 -3.14047 D7 -3.13994 -0.00015 0.00007 -0.00160 -0.00163 -3.14157 D8 -0.00057 -0.00003 -0.00016 0.00018 -0.00020 -0.00077 D9 0.01017 0.00013 0.00113 0.00012 0.00119 0.01136 D10 3.13981 -0.00168 -0.00754 -0.00994 -0.01954 3.12027 D11 3.13863 0.00034 0.00113 0.00217 0.00371 -3.14085 D12 -0.01492 -0.00147 -0.00754 -0.00789 -0.01702 -0.03194 D13 0.00181 0.00046 0.00213 0.00172 0.00466 0.00647 D14 3.13789 -0.00078 -0.00204 -0.00450 -0.00663 3.13126 D15 -3.12708 0.00246 0.01135 0.01233 0.02651 -3.10057 D16 0.00900 0.00122 0.00718 0.00611 0.01522 0.02421 D17 -2.87164 -0.00199 -0.01049 -0.02509 -0.03385 -2.90549 D18 -0.86038 0.00083 0.01311 -0.00222 0.01042 -0.84997 D19 1.16751 0.00223 0.02649 0.00516 0.03156 1.19908 D20 0.25754 -0.00394 -0.01951 -0.03553 -0.05541 0.20213 D21 2.26879 -0.00112 0.00409 -0.01266 -0.01114 2.25765 D22 -1.98650 0.00028 0.01747 -0.00528 0.01000 -1.97649 D23 -0.01332 -0.00071 -0.00382 -0.00225 -0.00692 -0.02024 D24 -3.13859 -0.00054 -0.00175 -0.00351 -0.00565 3.13894 D25 3.13336 0.00037 -0.00003 0.00339 0.00264 3.13600 D26 0.00809 0.00053 0.00204 0.00213 0.00391 0.01200 D27 -0.43013 -0.00075 -0.01367 0.00291 -0.00543 -0.43556 D28 1.56220 0.00151 -0.03014 0.05016 0.02104 1.58325 D29 -2.43260 0.00685 0.04609 0.03190 0.07877 -2.35383 D30 2.70595 -0.00192 -0.01777 -0.00326 -0.01576 2.69019 D31 -1.58490 0.00034 -0.03424 0.04400 0.01071 -1.57419 D32 0.70348 0.00568 0.04199 0.02573 0.06843 0.77191 D33 0.01284 0.00035 0.00208 0.00092 0.00311 0.01595 D34 -3.12650 0.00022 0.00231 -0.00088 0.00166 -3.12485 D35 3.13783 0.00019 -0.00018 0.00247 0.00191 3.13974 D36 -0.00152 0.00006 0.00005 0.00067 0.00046 -0.00106 D37 1.62685 -0.00771 -0.04699 -0.00449 -0.05475 1.57210 D38 -0.34752 -0.00038 -0.01385 -0.02425 -0.04346 -0.39097 D39 0.60130 0.00059 0.02243 0.01417 0.03775 0.63905 D40 -1.99450 0.02324 0.11229 0.12666 0.23344 -1.76106 D41 2.69264 -0.00117 -0.00708 0.04591 0.04741 2.74005 D42 -0.04061 -0.00107 0.00387 0.00347 0.00154 -0.03907 D43 -2.09549 -0.00372 -0.02006 -0.01788 -0.03954 -2.13502 D44 2.24431 -0.00387 -0.02527 -0.02063 -0.04714 2.19716 D45 -2.12260 -0.00046 0.01280 -0.00900 -0.00114 -2.12374 D46 2.10571 -0.00310 -0.01113 -0.03035 -0.04222 2.06349 D47 0.16231 -0.00325 -0.01634 -0.03309 -0.04982 0.11249 Item Value Threshold Converged? Maximum Force 0.072009 0.000450 NO RMS Force 0.012384 0.000300 NO Maximum Displacement 0.759751 0.001800 NO RMS Displacement 0.119196 0.001200 NO Predicted change in Energy=-8.621631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.006220 -0.660260 -0.633579 2 6 0 -0.687451 -1.027297 -0.864114 3 6 0 0.379810 -0.199349 -0.446118 4 6 0 0.103200 0.978122 0.209098 5 6 0 -1.220342 1.341221 0.462004 6 6 0 -2.276597 0.543599 0.041794 7 1 0 -2.829056 -1.290469 -0.965873 8 1 0 -0.460891 -1.959348 -1.382215 9 1 0 -1.418032 2.277417 0.984934 10 1 0 -3.307302 0.839314 0.228116 11 8 0 2.295787 1.376457 0.990472 12 16 0 3.059743 0.260067 0.210028 13 8 0 3.918775 0.771047 -0.854843 14 6 0 1.037058 1.907446 0.700501 15 1 0 1.491094 2.780981 0.243033 16 1 0 0.818017 2.275342 1.734141 17 6 0 1.736224 -0.666895 -0.700347 18 1 0 1.831963 -1.724652 -0.356874 19 1 0 2.013266 -0.683356 -1.767368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388169 0.000000 3 C 2.437359 1.413954 0.000000 4 C 2.800723 2.408032 1.375594 0.000000 5 C 2.413262 2.766305 2.399694 1.395552 0.000000 6 C 1.406595 2.411176 2.801166 2.424919 1.388687 7 H 1.088413 2.160113 3.428923 3.889111 3.398910 8 H 2.153167 1.090173 2.163482 3.388098 3.856380 9 H 3.405216 3.856665 3.378538 2.145748 1.090413 10 H 2.164268 3.397179 3.889500 3.413378 2.159171 11 O 5.029217 4.256435 2.866692 2.361495 3.555796 12 S 5.217533 4.105186 2.797075 3.042491 4.421709 13 O 6.099440 4.944841 3.692289 3.966544 5.335701 14 C 4.199336 3.746288 2.487026 1.406134 2.339518 15 H 4.984154 4.524911 3.254573 2.275457 3.077782 16 H 4.711706 4.463720 3.327109 2.125912 2.577949 17 C 3.743045 2.455791 1.457082 2.489968 3.758307 18 H 3.992637 2.662902 2.107905 3.257903 4.403034 19 H 4.176395 2.868455 2.155955 3.211741 4.418736 6 7 8 9 10 6 C 0.000000 7 H 2.164350 0.000000 8 H 3.404312 2.495786 0.000000 9 H 2.152388 4.304237 4.946685 0.000000 10 H 1.088355 2.488032 4.304385 2.492039 0.000000 11 O 4.743453 6.099492 4.935232 3.821546 5.680169 12 S 5.346515 6.202005 4.455996 4.971986 6.393365 13 O 6.264051 7.056586 5.187934 5.842554 7.307096 14 C 3.643389 5.286805 4.640437 2.499049 4.498613 15 H 4.386556 6.058206 5.377955 3.044176 5.176379 16 H 3.929327 5.771155 5.411089 2.358226 4.620449 17 C 4.256619 4.615315 2.638691 4.632330 5.344891 18 H 4.710007 4.720646 2.522616 5.327239 5.773057 19 H 4.814708 4.945611 2.810329 5.302372 5.882935 11 12 13 14 15 11 O 0.000000 12 S 1.561745 0.000000 13 O 2.530968 1.460475 0.000000 14 C 1.396579 2.654370 3.466237 0.000000 15 H 1.782942 2.969302 3.337484 1.085583 0.000000 16 H 1.882776 3.377809 4.310504 1.118811 1.712340 17 C 2.710585 1.854655 2.618221 3.013046 3.583002 18 H 3.412822 2.401651 3.291090 3.865496 4.558158 19 H 3.453742 2.428015 2.564948 3.708857 4.039307 16 17 18 19 16 H 0.000000 17 C 3.927671 0.000000 18 H 4.626055 1.116239 0.000000 19 H 4.737413 1.102523 1.762572 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 3.024611 -0.901580 -0.008751 2 6 0 1.761788 -1.477080 -0.041818 3 6 0 0.597813 -0.676613 0.018850 4 6 0 0.723210 0.690952 0.098224 5 6 0 1.990351 1.275562 0.110384 6 6 0 3.140258 0.498179 0.067463 7 1 0 3.921528 -1.517234 -0.042716 8 1 0 1.654952 -2.560146 -0.105301 9 1 0 2.067879 2.361509 0.171273 10 1 0 4.126069 0.958669 0.092821 11 8 0 -1.527061 1.200354 -0.405214 12 16 0 -2.138479 -0.235963 -0.358198 13 8 0 -3.006211 -0.467237 0.793557 14 6 0 -0.321716 1.630220 0.154064 15 1 0 -0.848288 2.070794 0.994959 16 1 0 -0.181916 2.512770 -0.519213 17 6 0 -0.690869 -1.353250 -0.048615 18 1 0 -0.686769 -2.069462 -0.904776 19 1 0 -0.924306 -1.964769 0.838576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4471288 0.7017919 0.5703630 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 343.1817484845 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000266 0.004816 0.004008 Ang= -0.72 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) = -0.434035537650E-01 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 0.9987 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 -0.000046728 0.001862226 0.001235284 2 6 -0.003194032 -0.003565008 -0.002279145 3 6 -0.006771932 -0.018446100 -0.011927774 4 6 -0.040979069 -0.010369598 -0.018458988 5 6 -0.028759638 0.003142410 0.000242209 6 6 -0.002307521 -0.001513102 -0.000625926 7 1 0.000446081 -0.000324383 -0.000217765 8 1 -0.000804211 0.000241254 0.000052570 9 1 -0.003116432 0.000523180 0.000603529 10 1 0.000346491 0.000205086 0.000282823 11 8 0.027759101 -0.015777597 0.037474220 12 16 0.026850992 -0.034449004 -0.018883467 13 8 0.000550473 0.001584176 -0.004059982 14 6 0.047206252 0.053670159 0.039976915 15 1 -0.024760464 0.025073909 -0.029479722 16 1 -0.013101936 0.004863533 0.005737311 17 6 0.020472774 -0.009613374 0.006276766 18 1 0.001880340 0.001054994 -0.002439545 19 1 -0.001670542 0.001837240 -0.003509312 ------------------------------------------------------------------- Cartesian Forces: Max 0.053670159 RMS 0.017710796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075344444 RMS 0.013964733 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.16D-02 DEPred=-8.62D-02 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-01 DXNew= 1.4270D+00 2.9873D+00 Trust test= 5.98D-01 RLast= 9.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01517 0.01787 0.01809 0.01816 0.02012 Eigenvalues --- 0.02021 0.02127 0.02157 0.02195 0.02290 Eigenvalues --- 0.02348 0.04736 0.05554 0.06099 0.07127 Eigenvalues --- 0.07211 0.08587 0.10272 0.10754 0.11807 Eigenvalues --- 0.14614 0.15997 0.16000 0.16002 0.16025 Eigenvalues --- 0.16810 0.20400 0.22000 0.22491 0.22982 Eigenvalues --- 0.24204 0.24860 0.29516 0.32600 0.33649 Eigenvalues --- 0.33674 0.33685 0.33717 0.35461 0.37233 Eigenvalues --- 0.37244 0.37460 0.39588 0.40443 0.41042 Eigenvalues --- 0.42039 0.43071 0.48392 0.49184 0.62927 Eigenvalues --- 0.99701 RFO step: Lambda=-3.72022979D-02 EMin= 1.51717004D-02 Quartic linear search produced a step of -0.18176. Iteration 1 RMS(Cart)= 0.05755234 RMS(Int)= 0.00563099 Iteration 2 RMS(Cart)= 0.00566677 RMS(Int)= 0.00139891 Iteration 3 RMS(Cart)= 0.00008564 RMS(Int)= 0.00139688 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00139688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62326 0.00208 -0.00310 0.00655 0.00342 2.62668 R2 2.65808 0.00051 0.00147 -0.00560 -0.00421 2.65387 R3 2.05680 -0.00008 0.00071 -0.00176 -0.00105 2.05576 R4 2.67199 0.00550 0.00072 0.00043 0.00121 2.67320 R5 2.06013 -0.00040 -0.00006 -0.00074 -0.00080 2.05933 R6 2.59950 0.03289 0.01287 0.01166 0.02540 2.62490 R7 2.75349 0.02536 0.00858 0.01663 0.02562 2.77910 R8 2.63721 0.03090 0.01151 0.00895 0.02048 2.65769 R9 2.65721 0.07534 0.02913 0.03479 0.06443 2.72164 R10 2.62424 0.00096 -0.00470 0.00896 0.00420 2.62844 R11 2.06058 0.00130 0.00015 0.00100 0.00115 2.06173 R12 2.05669 -0.00022 0.00023 -0.00077 -0.00054 2.05615 R13 2.95127 0.04552 -0.02024 0.06881 0.04782 2.99909 R14 2.63915 0.06659 0.14444 0.02113 0.16527 2.80442 R15 2.75990 0.00384 -0.00356 -0.00998 -0.01354 2.74636 R16 3.50479 0.00216 0.00571 -0.01210 -0.00681 3.49798 R17 2.05145 0.02224 -0.00603 0.05424 0.04821 2.09966 R18 2.11425 0.00946 0.01530 -0.02341 -0.00811 2.10613 R19 2.10939 -0.00159 0.01206 -0.03738 -0.02532 2.08407 R20 2.08347 0.00295 0.00992 -0.02369 -0.01378 2.06969 A1 2.08133 0.00629 0.00089 0.00777 0.00873 2.09006 A2 2.11111 -0.00375 0.00008 -0.00768 -0.00764 2.10347 A3 2.09074 -0.00254 -0.00097 -0.00009 -0.00110 2.08964 A4 2.10965 0.00379 0.00185 0.00290 0.00495 2.11460 A5 2.09718 -0.00264 0.00029 -0.00626 -0.00607 2.09111 A6 2.07631 -0.00114 -0.00215 0.00341 0.00115 2.07746 A7 2.08317 -0.00428 0.00079 -0.01384 -0.01327 2.06990 A8 2.05238 -0.00380 -0.00120 -0.01484 -0.01670 2.03569 A9 2.14714 0.00806 0.00049 0.02852 0.02993 2.17707 A10 2.09409 -0.00785 -0.00769 0.01461 0.00664 2.10073 A11 2.21259 -0.00972 -0.00554 -0.02021 -0.02475 2.18784 A12 1.97640 0.01757 0.01324 0.00563 0.01816 1.99456 A13 2.11424 -0.00081 0.00285 -0.01057 -0.00756 2.10668 A14 2.07400 0.00343 -0.00234 0.01467 0.01226 2.08627 A15 2.09481 -0.00263 -0.00051 -0.00411 -0.00470 2.09010 A16 2.08365 0.00285 0.00133 -0.00088 0.00049 2.08415 A17 2.09069 -0.00100 -0.00104 0.00331 0.00225 2.09293 A18 2.10884 -0.00185 -0.00029 -0.00243 -0.00274 2.10610 A19 2.22548 0.00044 -0.03540 0.06912 0.03263 2.25812 A20 1.98448 -0.00229 -0.00665 0.01768 0.01125 1.99573 A21 1.82708 0.00408 0.02452 -0.06130 -0.03917 1.78792 A22 1.80978 -0.00264 -0.00737 0.00077 -0.00669 1.80309 A23 2.00408 -0.01575 0.00106 -0.04916 -0.04672 1.95736 A24 2.29470 -0.02765 0.04522 -0.25244 -0.20952 2.08517 A25 1.99343 0.00008 -0.01101 0.01611 0.00200 1.99543 A26 1.58727 0.03401 -0.02905 0.23622 0.20799 1.79526 A27 1.68067 0.01425 0.01729 0.01644 0.03292 1.71359 A28 1.77891 0.01126 -0.02809 0.13039 0.09235 1.87126 A29 2.00237 0.01265 0.01403 0.02229 0.03611 2.03847 A30 1.90734 -0.00118 -0.00706 0.02599 0.01852 1.92586 A31 1.99059 -0.00616 -0.00278 -0.03150 -0.03385 1.95674 A32 1.83524 -0.00523 -0.00903 0.00600 -0.00393 1.83131 A33 1.87884 -0.00212 0.00109 -0.01676 -0.01526 1.86358 A34 1.83599 0.00116 0.00195 -0.00524 -0.00314 1.83285 D1 -0.01550 -0.00005 0.00083 0.00065 0.00156 -0.01394 D2 3.13684 -0.00077 0.00131 -0.00449 -0.00303 3.13381 D3 3.12801 0.00035 0.00008 0.00257 0.00267 3.13068 D4 -0.00283 -0.00038 0.00056 -0.00257 -0.00193 -0.00476 D5 0.00192 0.00053 -0.00044 0.00473 0.00427 0.00619 D6 -3.14047 0.00028 -0.00070 0.00236 0.00163 -3.13883 D7 -3.14157 0.00014 0.00030 0.00281 0.00316 -3.13841 D8 -0.00077 -0.00012 0.00004 0.00045 0.00053 -0.00024 D9 0.01136 -0.00104 -0.00022 -0.00851 -0.00868 0.00268 D10 3.12027 -0.00169 0.00355 -0.01332 -0.00947 3.11079 D11 -3.14085 -0.00033 -0.00067 -0.00349 -0.00417 3.13816 D12 -0.03194 -0.00098 0.00309 -0.00830 -0.00496 -0.03690 D13 0.00647 0.00133 -0.00085 0.01073 0.00973 0.01620 D14 3.13126 0.00203 0.00121 0.01282 0.01387 -3.13805 D15 -3.10057 0.00227 -0.00482 0.01673 0.01159 -3.08898 D16 0.02421 0.00296 -0.00277 0.01881 0.01574 0.03995 D17 -2.90549 0.00242 0.00615 -0.00249 0.00298 -2.90251 D18 -0.84997 0.00301 -0.00189 0.03768 0.03610 -0.81386 D19 1.19908 -0.00019 -0.00574 0.02915 0.02338 1.22245 D20 0.20213 0.00148 0.01007 -0.00839 0.00119 0.20332 D21 2.25765 0.00207 0.00202 0.03178 0.03432 2.29197 D22 -1.97649 -0.00112 -0.00182 0.02326 0.02159 -1.95490 D23 -0.02024 -0.00074 0.00126 -0.00526 -0.00389 -0.02413 D24 3.13894 -0.00034 0.00103 -0.00485 -0.00377 3.13517 D25 3.13600 -0.00113 -0.00048 -0.00682 -0.00721 3.12879 D26 0.01200 -0.00073 -0.00071 -0.00641 -0.00710 0.00491 D27 -0.43556 0.00224 0.00099 -0.00504 -0.00435 -0.43991 D28 1.58325 0.01284 -0.00382 0.08436 0.07826 1.66151 D29 -2.35383 -0.00584 -0.01432 -0.00483 -0.01729 -2.37113 D30 2.69019 0.00270 0.00286 -0.00298 -0.00049 2.68970 D31 -1.57419 0.01330 -0.00195 0.08643 0.08212 -1.49207 D32 0.77191 -0.00538 -0.01244 -0.00277 -0.01343 0.75848 D33 0.01595 -0.00014 -0.00057 -0.00271 -0.00329 0.01265 D34 -3.12485 0.00011 -0.00030 -0.00032 -0.00064 -3.12549 D35 3.13974 -0.00048 -0.00035 -0.00293 -0.00324 3.13650 D36 -0.00106 -0.00023 -0.00008 -0.00054 -0.00058 -0.00164 D37 1.57210 -0.00312 0.00995 -0.06647 -0.05636 1.51574 D38 -0.39097 -0.00130 0.00790 -0.03984 -0.03083 -0.42180 D39 0.63905 -0.00286 -0.00686 0.03967 0.03277 0.67182 D40 -1.76106 0.01538 -0.04243 0.20825 0.17045 -1.59061 D41 2.74005 -0.00049 -0.00862 0.04881 0.03532 2.77537 D42 -0.03907 -0.00116 -0.00028 0.00877 0.00925 -0.02982 D43 -2.13502 -0.00342 0.00719 -0.04063 -0.03330 -2.16832 D44 2.19716 -0.00149 0.00857 -0.03040 -0.02178 2.17539 D45 -2.12374 0.00082 0.00021 0.01487 0.01561 -2.10814 D46 2.06349 -0.00144 0.00767 -0.03453 -0.02694 2.03655 D47 0.11249 0.00049 0.00906 -0.02430 -0.01542 0.09707 Item Value Threshold Converged? Maximum Force 0.075344 0.000450 NO RMS Force 0.013965 0.000300 NO Maximum Displacement 0.306290 0.001800 NO RMS Displacement 0.058606 0.001200 NO Predicted change in Energy=-2.532137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997923 -0.649873 -0.639986 2 6 0 -0.673382 -1.006115 -0.865208 3 6 0 0.390457 -0.181555 -0.429978 4 6 0 0.086973 0.999471 0.235224 5 6 0 -1.251723 1.351213 0.484421 6 6 0 -2.292720 0.539824 0.045551 7 1 0 -2.808184 -1.286827 -0.988129 8 1 0 -0.443401 -1.932703 -1.390659 9 1 0 -1.474474 2.279078 1.013363 10 1 0 -3.328573 0.819982 0.225577 11 8 0 2.362625 1.311408 1.017746 12 16 0 3.129688 0.181703 0.208974 13 8 0 3.968670 0.680531 -0.867776 14 6 0 1.050830 1.945424 0.735644 15 1 0 1.329013 2.823206 0.113836 16 1 0 0.833487 2.323369 1.761348 17 6 0 1.752736 -0.673456 -0.684944 18 1 0 1.838812 -1.733178 -0.391967 19 1 0 2.006133 -0.652114 -1.750246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389979 0.000000 3 C 2.442905 1.414594 0.000000 4 C 2.798771 2.410698 1.389035 0.000000 5 C 2.413597 2.777224 2.425337 1.406388 0.000000 6 C 1.404367 2.416954 2.818857 2.431089 1.390912 7 H 1.087859 2.156685 3.429937 3.886604 3.398563 8 H 2.150744 1.089751 2.164428 3.394472 3.866965 9 H 3.403868 3.868239 3.408213 2.163564 1.091023 10 H 2.163401 3.402129 3.906919 3.420273 2.159286 11 O 5.060541 4.258376 2.866058 2.426568 3.653700 12 S 5.263520 4.126514 2.836124 3.150801 4.543169 13 O 6.117360 4.938970 3.706544 4.047950 5.434220 14 C 4.233535 3.774548 2.513723 1.440231 2.391223 15 H 4.868164 4.430779 3.194559 2.209843 2.994043 16 H 4.756412 4.500545 3.357503 2.153843 2.631298 17 C 3.751002 2.455444 1.470639 2.533803 3.807029 18 H 3.994445 2.657761 2.122902 3.306007 4.453418 19 H 4.155135 2.844013 2.138912 3.217608 4.429524 6 7 8 9 10 6 C 0.000000 7 H 2.161215 0.000000 8 H 3.405301 2.484228 0.000000 9 H 2.152021 4.301213 4.957977 0.000000 10 H 1.088067 2.486469 4.302757 2.487419 0.000000 11 O 4.817961 6.124673 4.919192 3.957238 5.767042 12 S 5.436678 6.232813 4.449326 5.122922 6.489747 13 O 6.329216 7.057672 5.154490 5.976776 7.380015 14 C 3.692055 5.320792 4.668378 2.562345 4.550381 15 H 4.281991 5.934905 5.293735 2.994121 5.071341 16 H 3.987250 5.818497 5.447911 2.426546 4.684177 17 C 4.286186 4.611956 2.628071 4.692184 5.373929 18 H 4.735770 4.706295 2.499138 5.389900 5.796711 19 H 4.808924 4.915418 2.787370 5.323913 5.876227 11 12 13 14 15 11 O 0.000000 12 S 1.587051 0.000000 13 O 2.555891 1.453311 0.000000 14 C 1.484036 2.776642 3.561558 0.000000 15 H 2.042288 3.198284 3.538701 1.111094 0.000000 16 H 1.978704 3.502733 4.409147 1.114517 1.791557 17 C 2.685294 1.851049 2.603281 3.060927 3.611680 18 H 3.395759 2.386265 3.254025 3.927408 4.612631 19 H 3.412372 2.407524 2.531056 3.720142 4.001392 16 17 18 19 16 H 0.000000 17 C 3.976219 0.000000 18 H 4.701385 1.102840 0.000000 19 H 4.749725 1.095233 1.744024 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 3.011466 -0.958846 -0.014549 2 6 0 1.727420 -1.490662 -0.035495 3 6 0 0.587883 -0.654555 0.023294 4 6 0 0.774843 0.719714 0.099786 5 6 0 2.072567 1.261781 0.098301 6 6 0 3.188422 0.432863 0.049301 7 1 0 3.880635 -1.612086 -0.050061 8 1 0 1.588945 -2.570081 -0.092383 9 1 0 2.203624 2.343531 0.152818 10 1 0 4.192355 0.852163 0.063235 11 8 0 -1.542683 1.208665 -0.427692 12 16 0 -2.190906 -0.238501 -0.362499 13 8 0 -3.031275 -0.466718 0.801034 14 6 0 -0.276839 1.701181 0.170163 15 1 0 -0.603380 2.082371 1.161423 16 1 0 -0.123728 2.586349 -0.489521 17 6 0 -0.722028 -1.319483 -0.045866 18 1 0 -0.733245 -2.060399 -0.862673 19 1 0 -0.941454 -1.893365 0.860803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4016649 0.6847966 0.5577483 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 340.9221407952 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000549 -0.001681 0.007486 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) = -0.664276656214E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9981 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 0.000974711 0.000765189 0.000556542 2 6 -0.002697283 -0.001647184 -0.001243335 3 6 -0.005632783 -0.009829763 -0.003673585 4 6 -0.023167719 -0.006415206 -0.007100606 5 6 -0.013477016 -0.001126375 -0.002616651 6 6 0.000342479 0.000333340 -0.000089512 7 1 -0.000099180 -0.000569382 -0.000315695 8 1 -0.000619073 0.000026763 -0.000082501 9 1 -0.000845310 -0.000550954 0.000113657 10 1 0.000177176 0.000124370 0.000337459 11 8 -0.025955169 0.023012286 0.016544890 12 16 0.001966905 -0.015939470 -0.008159840 13 8 0.004949968 0.003389197 -0.007148960 14 6 0.061903247 0.015532489 0.019298564 15 1 -0.006228024 -0.003639098 -0.004314596 16 1 -0.002700032 0.000925162 -0.000233249 17 6 0.011550358 -0.001499638 0.006613738 18 1 -0.000054341 -0.004286585 0.000049110 19 1 -0.000388913 0.001394860 -0.008535429 ------------------------------------------------------------------- Cartesian Forces: Max 0.061903247 RMS 0.011593564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042061054 RMS 0.006136785 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.30D-02 DEPred=-2.53D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 2.4000D+00 1.3512D+00 Trust test= 9.09D-01 RLast= 4.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01504 0.01787 0.01808 0.01817 0.02012 Eigenvalues --- 0.02020 0.02125 0.02156 0.02194 0.02289 Eigenvalues --- 0.02332 0.04631 0.06079 0.06296 0.07134 Eigenvalues --- 0.07209 0.07871 0.10023 0.11056 0.12044 Eigenvalues --- 0.15995 0.15998 0.16000 0.16012 0.16437 Eigenvalues --- 0.18730 0.22000 0.22401 0.22670 0.23162 Eigenvalues --- 0.24205 0.25257 0.31543 0.33603 0.33654 Eigenvalues --- 0.33663 0.33686 0.34032 0.35599 0.37170 Eigenvalues --- 0.37244 0.38962 0.39808 0.40650 0.40995 Eigenvalues --- 0.42319 0.43170 0.47971 0.48433 0.55150 Eigenvalues --- 0.91718 RFO step: Lambda=-1.40680176D-02 EMin= 1.50425582D-02 Quartic linear search produced a step of 0.15997. Iteration 1 RMS(Cart)= 0.03687255 RMS(Int)= 0.00256261 Iteration 2 RMS(Cart)= 0.00258426 RMS(Int)= 0.00097110 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00097107 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00097107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62668 -0.00047 0.00055 -0.00394 -0.00339 2.62329 R2 2.65387 0.00031 -0.00067 -0.00257 -0.00329 2.65058 R3 2.05576 0.00051 -0.00017 0.00093 0.00077 2.05652 R4 2.67320 0.00296 0.00019 -0.00183 -0.00160 2.67160 R5 2.05933 -0.00011 -0.00013 -0.00148 -0.00161 2.05773 R6 2.62490 0.01357 0.00406 0.02212 0.02651 2.65140 R7 2.77910 0.00977 0.00410 0.02115 0.02568 2.80479 R8 2.65769 0.01218 0.00328 0.02029 0.02356 2.68125 R9 2.72164 0.04206 0.01031 0.11560 0.12579 2.84743 R10 2.62844 -0.00069 0.00067 -0.00434 -0.00371 2.62473 R11 2.06173 -0.00024 0.00018 -0.00270 -0.00252 2.05921 R12 2.05615 -0.00008 -0.00009 -0.00091 -0.00100 2.05515 R13 2.99909 0.02315 0.00765 0.03602 0.04328 3.04238 R14 2.80442 -0.01841 0.02644 -0.14959 -0.12349 2.68093 R15 2.74636 0.00932 -0.00217 -0.02590 -0.02806 2.71830 R16 3.49798 0.00068 -0.00109 0.00386 0.00289 3.50087 R17 2.09966 -0.00202 0.00771 0.00426 0.01197 2.11164 R18 2.10613 0.00063 -0.00130 0.00390 0.00260 2.10873 R19 2.08407 0.00413 -0.00405 0.00670 0.00265 2.08672 R20 2.06969 0.00824 -0.00220 0.02012 0.01791 2.08760 A1 2.09006 0.00210 0.00140 0.00405 0.00545 2.09551 A2 2.10347 -0.00148 -0.00122 -0.00570 -0.00693 2.09654 A3 2.08964 -0.00062 -0.00018 0.00167 0.00148 2.09112 A4 2.11460 0.00064 0.00079 -0.00109 -0.00020 2.11440 A5 2.09111 -0.00095 -0.00097 -0.00281 -0.00384 2.08727 A6 2.07746 0.00031 0.00018 0.00387 0.00400 2.08145 A7 2.06990 0.00044 -0.00212 0.00566 0.00328 2.07317 A8 2.03569 0.00194 -0.00267 0.00665 0.00349 2.03918 A9 2.17707 -0.00234 0.00479 -0.01132 -0.00623 2.17083 A10 2.10073 -0.00583 0.00106 -0.01388 -0.01273 2.08800 A11 2.18784 -0.00514 -0.00396 -0.03079 -0.03491 2.15293 A12 1.99456 0.01097 0.00290 0.04484 0.04769 2.04224 A13 2.10668 0.00089 -0.00121 0.00137 0.00014 2.10681 A14 2.08627 0.00051 0.00196 0.00266 0.00459 2.09085 A15 2.09010 -0.00138 -0.00075 -0.00380 -0.00459 2.08552 A16 2.08415 0.00179 0.00008 0.00425 0.00430 2.08844 A17 2.09293 -0.00057 0.00036 0.00094 0.00132 2.09425 A18 2.10610 -0.00122 -0.00044 -0.00519 -0.00561 2.10049 A19 2.25812 -0.00639 0.00522 -0.01610 -0.01204 2.24608 A20 1.99573 -0.00262 0.00180 -0.00658 -0.00474 1.99099 A21 1.78792 0.00861 -0.00627 0.01592 0.00893 1.79685 A22 1.80309 -0.00146 -0.00107 0.00295 0.00201 1.80510 A23 1.95736 0.00372 -0.00747 0.02383 0.01644 1.97381 A24 2.08517 -0.00823 -0.03352 -0.11697 -0.15206 1.93311 A25 1.99543 -0.00124 0.00032 -0.00299 -0.00487 1.99056 A26 1.79526 0.00423 0.03327 0.07166 0.10598 1.90124 A27 1.71359 0.00033 0.00527 0.02364 0.02829 1.74188 A28 1.87126 0.00338 0.01477 0.03483 0.04246 1.91372 A29 2.03847 0.00079 0.00578 -0.00660 -0.00060 2.03787 A30 1.92586 -0.00016 0.00296 0.01238 0.01505 1.94090 A31 1.95674 -0.00241 -0.00541 -0.02805 -0.03359 1.92314 A32 1.83131 0.00140 -0.00063 0.01696 0.01597 1.84728 A33 1.86358 0.00025 -0.00244 0.00506 0.00214 1.86573 A34 1.83285 0.00033 -0.00050 0.00387 0.00349 1.83634 D1 -0.01394 0.00020 0.00025 0.00829 0.00866 -0.00528 D2 3.13381 0.00068 -0.00048 0.01415 0.01377 -3.13561 D3 3.13068 -0.00010 0.00043 0.00077 0.00124 3.13191 D4 -0.00476 0.00038 -0.00031 0.00663 0.00635 0.00159 D5 0.00619 -0.00033 0.00068 -0.00365 -0.00299 0.00319 D6 -3.13883 -0.00001 0.00026 -0.00119 -0.00105 -3.13989 D7 -3.13841 -0.00002 0.00051 0.00380 0.00439 -3.13402 D8 -0.00024 0.00029 0.00008 0.00625 0.00633 0.00609 D9 0.00268 0.00038 -0.00139 -0.00011 -0.00150 0.00118 D10 3.11079 0.00147 -0.00152 0.03052 0.02916 3.13995 D11 3.13816 -0.00010 -0.00067 -0.00595 -0.00662 3.13154 D12 -0.03690 0.00099 -0.00079 0.02468 0.02403 -0.01287 D13 0.01620 -0.00097 0.00156 -0.01287 -0.01132 0.00488 D14 -3.13805 -0.00097 0.00222 0.00461 0.00630 -3.13175 D15 -3.08898 -0.00225 0.00185 -0.04660 -0.04469 -3.13366 D16 0.03995 -0.00225 0.00252 -0.02912 -0.02706 0.01289 D17 -2.90251 -0.00254 0.00048 -0.02325 -0.02287 -2.92538 D18 -0.81386 -0.00024 0.00578 0.00438 0.01032 -0.80354 D19 1.22245 -0.00142 0.00374 -0.00024 0.00327 1.22572 D20 0.20332 -0.00131 0.00019 0.00987 0.00990 0.21322 D21 2.29197 0.00099 0.00549 0.03750 0.04309 2.33506 D22 -1.95490 -0.00019 0.00345 0.03288 0.03604 -1.91886 D23 -0.02413 0.00087 -0.00062 0.01771 0.01714 -0.00699 D24 3.13517 0.00011 -0.00060 0.00239 0.00179 3.13696 D25 3.12879 0.00097 -0.00115 0.00256 0.00116 3.12995 D26 0.00491 0.00021 -0.00114 -0.01277 -0.01419 -0.00928 D27 -0.43991 -0.00096 -0.00070 -0.01491 -0.01542 -0.45533 D28 1.66151 0.00168 0.01252 0.01286 0.02299 1.68450 D29 -2.37113 -0.00299 -0.00277 -0.05790 -0.05884 -2.42996 D30 2.68970 -0.00107 -0.00008 0.00129 0.00140 2.69110 D31 -1.49207 0.00157 0.01314 0.02906 0.03981 -1.45226 D32 0.75848 -0.00309 -0.00215 -0.04170 -0.04201 0.71647 D33 0.01265 -0.00014 -0.00053 -0.00906 -0.00973 0.00292 D34 -3.12549 -0.00046 -0.00010 -0.01155 -0.01169 -3.13718 D35 3.13650 0.00064 -0.00052 0.00637 0.00566 -3.14102 D36 -0.00164 0.00032 -0.00009 0.00388 0.00370 0.00206 D37 1.51574 -0.00043 -0.00902 -0.04619 -0.05532 1.46041 D38 -0.42180 -0.00254 -0.00493 -0.05602 -0.06080 -0.48260 D39 0.67182 -0.00001 0.00524 0.05708 0.06172 0.73354 D40 -1.59061 0.00490 0.02727 0.13698 0.16667 -1.42393 D41 2.77537 0.00026 0.00565 0.07650 0.07964 2.85501 D42 -0.02982 0.00072 0.00148 0.01241 0.01395 -0.01588 D43 -2.16832 -0.00065 -0.00533 -0.01238 -0.01780 -2.18612 D44 2.17539 -0.00171 -0.00348 -0.02597 -0.02953 2.14586 D45 -2.10814 0.00077 0.00250 0.01223 0.01483 -2.09331 D46 2.03655 -0.00060 -0.00431 -0.01255 -0.01692 2.01963 D47 0.09707 -0.00167 -0.00247 -0.02614 -0.02865 0.06843 Item Value Threshold Converged? Maximum Force 0.042061 0.000450 NO RMS Force 0.006137 0.000300 NO Maximum Displacement 0.151652 0.001800 NO RMS Displacement 0.036839 0.001200 NO Predicted change in Energy=-7.758046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003229 -0.651967 -0.644586 2 6 0 -0.680223 -1.016074 -0.854672 3 6 0 0.383031 -0.200341 -0.404382 4 6 0 0.080694 0.994432 0.266210 5 6 0 -1.274723 1.353951 0.482424 6 6 0 -2.305324 0.540025 0.030135 7 1 0 -2.808777 -1.288050 -1.006262 8 1 0 -0.454476 -1.940314 -1.384318 9 1 0 -1.512527 2.279125 1.006757 10 1 0 -3.342208 0.823346 0.195475 11 8 0 2.367599 1.309929 1.060172 12 16 0 3.138297 0.184133 0.205439 13 8 0 3.943399 0.708789 -0.864942 14 6 0 1.131081 1.945711 0.778257 15 1 0 1.306833 2.772445 0.047317 16 1 0 0.904786 2.375070 1.783075 17 6 0 1.759806 -0.682482 -0.678186 18 1 0 1.865834 -1.752365 -0.426268 19 1 0 1.979172 -0.615979 -1.758855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388184 0.000000 3 C 2.440471 1.413750 0.000000 4 C 2.807653 2.424357 1.403063 0.000000 5 C 2.413416 2.785368 2.439344 1.418859 0.000000 6 C 1.402624 2.417702 2.822091 2.440348 1.388949 7 H 1.088264 2.151207 3.425347 3.895889 3.398481 8 H 2.146084 1.088901 2.165455 3.409309 3.874237 9 H 3.399856 3.875047 3.425231 2.176511 1.089689 10 H 2.162202 3.401829 3.909625 3.427905 2.153688 11 O 5.085210 4.285572 2.892117 2.441279 3.688122 12 S 5.277963 4.140704 2.848016 3.163734 4.573833 13 O 6.104309 4.934889 3.703357 4.035044 5.427746 14 C 4.312343 3.836593 2.561982 1.506796 2.495113 15 H 4.812674 4.372054 3.145617 2.170866 2.977562 16 H 4.849025 4.579282 3.419056 2.210468 2.735807 17 C 3.763308 2.469042 1.484229 2.554083 3.834376 18 H 4.028422 2.684782 2.146616 3.348305 4.509769 19 H 4.135506 2.837253 2.134249 3.209132 4.414951 6 7 8 9 10 6 C 0.000000 7 H 2.160889 0.000000 8 H 3.402704 2.472065 0.000000 9 H 2.146343 4.296190 4.963908 0.000000 10 H 1.087537 2.487310 4.297971 2.474915 0.000000 11 O 4.846641 6.149350 4.950123 3.999696 5.795374 12 S 5.458058 6.245257 4.466388 5.163455 6.511961 13 O 6.314759 7.042671 5.160310 5.977988 7.363265 14 C 3.787415 5.400388 4.721431 2.674330 4.648618 15 H 4.246372 5.876725 5.230859 3.018722 5.043265 16 H 4.092065 5.915184 5.522908 2.540724 4.792210 17 C 4.303663 4.620205 2.642690 4.724226 5.390857 18 H 4.781413 4.733283 2.517344 5.451586 5.843334 19 H 4.784740 4.893111 2.795851 5.312457 5.848774 11 12 13 14 15 11 O 0.000000 12 S 1.609956 0.000000 13 O 2.559410 1.438461 0.000000 14 C 1.418687 2.731335 3.484137 0.000000 15 H 2.071245 3.174685 3.470212 1.117431 0.000000 16 H 1.948573 3.503957 4.361383 1.115894 1.825488 17 C 2.713116 1.852580 2.595880 3.069840 3.559222 18 H 3.440772 2.401717 3.250537 3.958094 4.583740 19 H 3.436118 2.417065 2.532247 3.703842 3.898168 16 17 18 19 16 H 0.000000 17 C 4.017150 0.000000 18 H 4.779177 1.104244 0.000000 19 H 4.758777 1.104712 1.754994 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 3.025627 -0.945086 -0.012693 2 6 0 1.747088 -1.484435 -0.051372 3 6 0 0.602333 -0.656142 -0.004930 4 6 0 0.776869 0.733414 0.080264 5 6 0 2.087838 1.275194 0.111770 6 6 0 3.200002 0.444344 0.067521 7 1 0 3.895224 -1.598808 -0.040361 8 1 0 1.620579 -2.564479 -0.107989 9 1 0 2.226473 2.354262 0.173535 10 1 0 4.202183 0.865711 0.096152 11 8 0 -1.556755 1.215897 -0.450074 12 16 0 -2.196565 -0.258054 -0.349730 13 8 0 -3.002480 -0.469342 0.822886 14 6 0 -0.368887 1.709669 0.148117 15 1 0 -0.586529 1.991933 1.207178 16 1 0 -0.217717 2.631442 -0.462377 17 6 0 -0.717340 -1.333593 -0.054495 18 1 0 -0.741654 -2.103433 -0.845766 19 1 0 -0.900809 -1.880389 0.887706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3752382 0.6810238 0.5546165 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 340.1873500969 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000158 -0.000756 -0.003394 Ang= 0.40 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) = -0.730311677437E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9979 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 -0.001222827 0.000077072 -0.000251233 2 6 0.001175679 -0.000322814 -0.000575137 3 6 -0.000892723 0.001769033 0.003190086 4 6 -0.005915071 0.003584063 0.003705109 5 6 0.008816904 -0.001530812 -0.001134781 6 6 0.000033385 0.000010063 -0.000187067 7 1 -0.000482745 -0.000408993 -0.000002913 8 1 0.000054508 -0.000409378 0.000040574 9 1 0.001096826 -0.000148451 -0.000070161 10 1 -0.000438918 0.000079895 0.000100588 11 8 -0.002442860 0.008990187 0.015071834 12 16 -0.007313076 -0.021643423 0.003585118 13 8 0.012218675 0.009223679 -0.016883727 14 6 -0.003405617 0.001104528 -0.006715097 15 1 0.000397109 -0.003361853 0.002575450 16 1 -0.004276919 0.000209733 -0.003115540 17 6 0.003584708 0.003662866 0.004159160 18 1 -0.000689433 -0.001402355 0.000414426 19 1 -0.000297605 0.000516962 -0.003906691 ------------------------------------------------------------------- Cartesian Forces: Max 0.021643423 RMS 0.005455500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022766394 RMS 0.003366895 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.60D-03 DEPred=-7.76D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 2.4000D+00 1.1370D+00 Trust test= 8.51D-01 RLast= 3.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01456 0.01782 0.01809 0.01816 0.02014 Eigenvalues --- 0.02020 0.02123 0.02154 0.02192 0.02286 Eigenvalues --- 0.02309 0.04670 0.06053 0.06846 0.07174 Eigenvalues --- 0.07414 0.07834 0.09854 0.11013 0.12019 Eigenvalues --- 0.15961 0.15996 0.16000 0.16001 0.16351 Eigenvalues --- 0.18511 0.22001 0.22498 0.23048 0.24198 Eigenvalues --- 0.24692 0.30535 0.32024 0.32916 0.33641 Eigenvalues --- 0.33667 0.33686 0.33870 0.34721 0.36853 Eigenvalues --- 0.37244 0.38473 0.39805 0.40497 0.41382 Eigenvalues --- 0.42308 0.43052 0.48383 0.49007 0.55802 Eigenvalues --- 0.88060 RFO step: Lambda=-4.17177084D-03 EMin= 1.45593343D-02 Quartic linear search produced a step of -0.06365. Iteration 1 RMS(Cart)= 0.02998811 RMS(Int)= 0.00102835 Iteration 2 RMS(Cart)= 0.00116478 RMS(Int)= 0.00022780 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00022780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62329 0.00101 0.00022 0.00164 0.00189 2.62518 R2 2.65058 0.00017 0.00021 0.00053 0.00077 2.65135 R3 2.05652 0.00060 -0.00005 0.00231 0.00227 2.05879 R4 2.67160 0.00056 0.00010 0.00101 0.00111 2.67271 R5 2.05773 0.00034 0.00010 0.00087 0.00097 2.05870 R6 2.65140 -0.00204 -0.00169 -0.00084 -0.00248 2.64892 R7 2.80479 0.00058 -0.00163 0.00478 0.00325 2.80803 R8 2.68125 -0.00919 -0.00150 -0.01752 -0.01905 2.66220 R9 2.84743 -0.00531 -0.00801 0.01172 0.00370 2.85113 R10 2.62473 0.00093 0.00024 0.00080 0.00103 2.62576 R11 2.05921 -0.00040 0.00016 -0.00168 -0.00152 2.05769 R12 2.05515 0.00045 0.00006 0.00136 0.00142 2.05657 R13 3.04238 0.01650 -0.00275 0.02072 0.01789 3.06027 R14 2.68093 0.00535 0.00786 0.01125 0.01897 2.69990 R15 2.71830 0.02277 0.00179 0.07942 0.08121 2.79950 R16 3.50087 -0.00346 -0.00018 -0.01627 -0.01641 3.48446 R17 2.11164 -0.00411 -0.00076 -0.00963 -0.01040 2.10124 R18 2.10873 -0.00186 -0.00017 -0.01054 -0.01071 2.09803 R19 2.08672 0.00139 -0.00017 0.00131 0.00114 2.08786 R20 2.08760 0.00379 -0.00114 0.01189 0.01075 2.09836 A1 2.09551 -0.00151 -0.00035 -0.00194 -0.00226 2.09325 A2 2.09654 0.00082 0.00044 0.00020 0.00063 2.09717 A3 2.09112 0.00069 -0.00009 0.00172 0.00161 2.09273 A4 2.11440 -0.00081 0.00001 -0.00350 -0.00350 2.11090 A5 2.08727 0.00038 0.00024 0.00044 0.00069 2.08796 A6 2.08145 0.00043 -0.00025 0.00303 0.00278 2.08424 A7 2.07317 0.00007 -0.00021 0.00141 0.00111 2.07429 A8 2.03918 -0.00095 -0.00022 0.00517 0.00497 2.04415 A9 2.17083 0.00088 0.00040 -0.00647 -0.00662 2.16421 A10 2.08800 0.00134 0.00081 0.00212 0.00302 2.09102 A11 2.15293 0.00128 0.00222 -0.01262 -0.01089 2.14204 A12 2.04224 -0.00263 -0.00304 0.01042 0.00766 2.04990 A13 2.10681 0.00122 -0.00001 0.00119 0.00110 2.10791 A14 2.09085 -0.00168 -0.00029 -0.00517 -0.00543 2.08543 A15 2.08552 0.00046 0.00029 0.00400 0.00433 2.08984 A16 2.08844 -0.00032 -0.00027 0.00082 0.00054 2.08898 A17 2.09425 0.00014 -0.00008 0.00038 0.00030 2.09455 A18 2.10049 0.00018 0.00036 -0.00120 -0.00084 2.09966 A19 2.24608 -0.00642 0.00077 -0.05167 -0.05113 2.19495 A20 1.99099 0.00008 0.00030 -0.00590 -0.00516 1.98583 A21 1.79685 -0.00076 -0.00057 0.01045 0.00928 1.80613 A22 1.80510 0.00079 -0.00013 -0.00176 -0.00205 1.80304 A23 1.97381 0.00177 -0.00105 0.01280 0.01102 1.98482 A24 1.93311 0.00074 0.00968 -0.03457 -0.02501 1.90810 A25 1.99056 -0.00448 0.00031 -0.04045 -0.04021 1.95035 A26 1.90124 -0.00069 -0.00675 0.00959 0.00326 1.90450 A27 1.74188 0.00248 -0.00180 0.04475 0.04330 1.78518 A28 1.91372 0.00036 -0.00270 0.01752 0.01416 1.92788 A29 2.03787 0.00165 0.00004 0.00414 0.00397 2.04184 A30 1.94090 -0.00018 -0.00096 -0.00168 -0.00236 1.93854 A31 1.92314 -0.00219 0.00214 -0.01814 -0.01619 1.90696 A32 1.84728 -0.00045 -0.00102 0.00659 0.00558 1.85286 A33 1.86573 0.00072 -0.00014 0.00700 0.00701 1.87273 A34 1.83634 0.00045 -0.00022 0.00316 0.00285 1.83918 D1 -0.00528 0.00032 -0.00055 0.00752 0.00701 0.00173 D2 -3.13561 0.00051 -0.00088 0.01075 0.00995 -3.12566 D3 3.13191 0.00009 -0.00008 0.00303 0.00295 3.13486 D4 0.00159 0.00028 -0.00040 0.00626 0.00589 0.00748 D5 0.00319 -0.00024 0.00019 -0.00561 -0.00544 -0.00225 D6 -3.13989 -0.00019 0.00007 -0.00384 -0.00381 3.13949 D7 -3.13402 -0.00002 -0.00028 -0.00113 -0.00139 -3.13541 D8 0.00609 0.00004 -0.00040 0.00064 0.00024 0.00633 D9 0.00118 0.00008 0.00010 0.00134 0.00137 0.00255 D10 3.13995 0.00151 -0.00186 0.03970 0.03808 -3.10515 D11 3.13154 -0.00011 0.00042 -0.00190 -0.00157 3.12996 D12 -0.01287 0.00133 -0.00153 0.03646 0.03513 0.02226 D13 0.00488 -0.00052 0.00072 -0.01182 -0.01114 -0.00626 D14 -3.13175 -0.00001 -0.00040 0.00745 0.00698 -3.12478 D15 -3.13366 -0.00207 0.00284 -0.05332 -0.05057 3.09895 D16 0.01289 -0.00156 0.00172 -0.03405 -0.03246 -0.01957 D17 -2.92538 -0.00020 0.00146 -0.00104 0.00034 -2.92504 D18 -0.80354 0.00030 -0.00066 0.00967 0.00902 -0.79452 D19 1.22572 -0.00060 -0.00021 0.00141 0.00131 1.22703 D20 0.21322 0.00133 -0.00063 0.03971 0.03914 0.25236 D21 2.33506 0.00182 -0.00274 0.05043 0.04782 2.38288 D22 -1.91886 0.00093 -0.00229 0.04216 0.04011 -1.87875 D23 -0.00699 0.00059 -0.00109 0.01384 0.01283 0.00584 D24 3.13696 0.00028 -0.00011 0.00729 0.00725 -3.13898 D25 3.12995 0.00012 -0.00007 -0.00429 -0.00440 3.12556 D26 -0.00928 -0.00019 0.00090 -0.01084 -0.00998 -0.01926 D27 -0.45533 -0.00178 0.00098 -0.03227 -0.03167 -0.48700 D28 1.68450 -0.00085 -0.00146 -0.03639 -0.03826 1.64623 D29 -2.42996 -0.00319 0.00374 -0.07144 -0.06732 -2.49728 D30 2.69110 -0.00130 -0.00009 -0.01346 -0.01394 2.67716 D31 -1.45226 -0.00037 -0.00253 -0.01757 -0.02053 -1.47279 D32 0.71647 -0.00271 0.00267 -0.05262 -0.04959 0.66688 D33 0.00292 -0.00021 0.00062 -0.00503 -0.00445 -0.00153 D34 -3.13718 -0.00027 0.00074 -0.00680 -0.00609 3.13992 D35 -3.14102 0.00010 -0.00036 0.00149 0.00113 -3.13989 D36 0.00206 0.00004 -0.00024 -0.00028 -0.00050 0.00156 D37 1.46041 -0.00056 0.00352 -0.05229 -0.04845 1.41196 D38 -0.48260 -0.00109 0.00387 -0.05369 -0.04912 -0.53172 D39 0.73354 0.00147 -0.00393 0.07252 0.06828 0.80181 D40 -1.42393 -0.00020 -0.01061 0.10114 0.09053 -1.33341 D41 2.85501 -0.00150 -0.00507 0.05779 0.05262 2.90762 D42 -0.01588 0.00154 -0.00089 0.00693 0.00657 -0.00931 D43 -2.18612 0.00101 0.00113 0.00098 0.00239 -2.18374 D44 2.14586 0.00039 0.00188 -0.00848 -0.00638 2.13948 D45 -2.09331 0.00145 -0.00094 0.00993 0.00935 -2.08396 D46 2.01963 0.00091 0.00108 0.00399 0.00517 2.02480 D47 0.06843 0.00029 0.00182 -0.00547 -0.00360 0.06483 Item Value Threshold Converged? Maximum Force 0.022766 0.000450 NO RMS Force 0.003367 0.000300 NO Maximum Displacement 0.119789 0.001800 NO RMS Displacement 0.030393 0.001200 NO Predicted change in Energy=-2.266152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004929 -0.653194 -0.638474 2 6 0 -0.682013 -1.028296 -0.836033 3 6 0 0.380680 -0.214870 -0.378462 4 6 0 0.078673 0.982517 0.284831 5 6 0 -1.265824 1.356951 0.476619 6 6 0 -2.300673 0.549043 0.021573 7 1 0 -2.813525 -1.286500 -1.001826 8 1 0 -0.457886 -1.955456 -1.362309 9 1 0 -1.494445 2.289391 0.990388 10 1 0 -3.336601 0.845029 0.175256 11 8 0 2.374292 1.280726 1.117412 12 16 0 3.136798 0.179331 0.207439 13 8 0 3.938443 0.764621 -0.892307 14 6 0 1.142231 1.925839 0.790130 15 1 0 1.333400 2.709056 0.024354 16 1 0 0.854689 2.390166 1.756736 17 6 0 1.762082 -0.673827 -0.677001 18 1 0 1.878410 -1.750885 -0.459979 19 1 0 1.955244 -0.570256 -1.765557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389186 0.000000 3 C 2.439439 1.414337 0.000000 4 C 2.805252 2.424531 1.401749 0.000000 5 C 2.414621 2.784474 2.431617 1.408778 0.000000 6 C 1.403033 2.417343 2.816601 2.432795 1.389495 7 H 1.089463 2.153486 3.426356 3.894706 3.401325 8 H 2.147828 1.089415 2.168130 3.410667 3.873818 9 H 3.401852 3.873359 3.414845 2.163430 1.088885 10 H 2.163373 3.402777 3.904890 3.419796 2.154298 11 O 5.099094 4.299829 2.906705 2.460079 3.696873 12 S 5.276932 4.138902 2.845147 3.162788 4.565340 13 O 6.115415 4.956444 3.725738 4.041159 5.413799 14 C 4.312417 3.833952 2.555035 1.508755 2.494124 15 H 4.784193 4.332430 3.101496 2.150145 2.964574 16 H 4.814196 4.557388 3.401465 2.179491 2.683804 17 C 3.767264 2.474780 1.485947 2.549993 3.824018 18 H 4.039444 2.686879 2.146901 3.356380 4.519079 19 H 4.118271 2.833538 2.128282 3.183821 4.372272 6 7 8 9 10 6 C 0.000000 7 H 2.163234 0.000000 8 H 3.403455 2.475174 0.000000 9 H 2.148819 4.300685 4.962698 0.000000 10 H 1.088289 2.490492 4.300445 2.478742 0.000000 11 O 4.857111 6.164030 4.964184 4.000084 5.804463 12 S 5.453194 6.246385 4.465778 5.149153 6.507617 13 O 6.309376 7.057490 5.191091 5.948592 7.353396 14 C 3.786798 5.401689 4.717820 2.669145 4.648243 15 H 4.227547 5.849316 5.185480 3.017623 5.030534 16 H 4.044359 5.880760 5.507788 2.473029 4.738717 17 C 4.299929 4.627857 2.653389 4.708059 5.387934 18 H 4.794403 4.745894 2.512832 5.459263 5.859918 19 H 4.749683 4.882361 2.811509 5.260530 5.811490 11 12 13 14 15 11 O 0.000000 12 S 1.619425 0.000000 13 O 2.598442 1.481433 0.000000 14 C 1.428726 2.714427 3.463788 0.000000 15 H 2.078066 3.112117 3.377476 1.111929 0.000000 16 H 1.987155 3.534987 4.378283 1.110228 1.825377 17 C 2.723050 1.843897 2.617640 3.048763 3.481316 18 H 3.453220 2.398900 3.280002 3.952599 4.519147 19 H 3.451557 2.418815 2.545102 3.663744 3.787394 16 17 18 19 16 H 0.000000 17 C 4.016776 0.000000 18 H 4.807300 1.104846 0.000000 19 H 4.730948 1.110402 1.761909 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 3.031363 -0.935565 -0.012837 2 6 0 1.755198 -1.481187 -0.072305 3 6 0 0.608211 -0.654718 -0.030818 4 6 0 0.777887 0.733155 0.068777 5 6 0 2.075812 1.277132 0.133069 6 6 0 3.194501 0.454001 0.092019 7 1 0 3.905946 -1.584659 -0.039480 8 1 0 1.633976 -2.561803 -0.138633 9 1 0 2.201518 2.355792 0.212834 10 1 0 4.193660 0.882590 0.140668 11 8 0 -1.565187 1.216388 -0.504354 12 16 0 -2.192281 -0.268915 -0.352155 13 8 0 -2.999868 -0.453391 0.876020 14 6 0 -0.383241 1.693846 0.140857 15 1 0 -0.613382 1.913667 1.206268 16 1 0 -0.174879 2.633244 -0.412968 17 6 0 -0.714919 -1.330673 -0.052110 18 1 0 -0.743988 -2.122706 -0.821864 19 1 0 -0.874775 -1.853408 0.914424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3628338 0.6793496 0.5557703 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 339.9256959572 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000825 0.000092 -0.001230 Ang= 0.17 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) = -0.748722953460E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9978 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 -0.001403498 0.000775355 0.000112259 2 6 0.002318728 -0.000077886 0.000236696 3 6 -0.000970534 -0.000255595 -0.000343718 4 6 0.003119893 0.000559215 0.001689089 5 6 0.002465608 0.000111139 0.001280609 6 6 -0.001227820 -0.001253200 -0.000665494 7 1 0.000034417 0.000043182 0.000249103 8 1 0.000055926 -0.000079911 0.000367688 9 1 -0.000197939 0.000534452 0.000201607 10 1 -0.000111571 0.000014398 -0.000101809 11 8 -0.010079944 0.010077152 0.011124404 12 16 0.014076349 -0.006994659 -0.020125897 13 8 -0.010132080 -0.004420393 0.010825496 14 6 -0.003406902 -0.002227006 -0.007107807 15 1 0.002381300 -0.000083269 0.002220032 16 1 0.001128882 0.000830484 -0.000343937 17 6 0.001875977 0.003542872 0.001935138 18 1 -0.000133958 -0.001282428 0.000307385 19 1 0.000207166 0.000186098 -0.001860845 ------------------------------------------------------------------- Cartesian Forces: Max 0.020125897 RMS 0.004879611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015265529 RMS 0.002309657 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.84D-03 DEPred=-2.27D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.4000D+00 7.3161D-01 Trust test= 8.12D-01 RLast= 2.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01234 0.01784 0.01815 0.01828 0.02016 Eigenvalues --- 0.02021 0.02122 0.02153 0.02159 0.02220 Eigenvalues --- 0.02291 0.04680 0.06316 0.07145 0.07191 Eigenvalues --- 0.07479 0.07878 0.09996 0.10997 0.12129 Eigenvalues --- 0.15935 0.15996 0.16000 0.16000 0.16245 Eigenvalues --- 0.18779 0.22002 0.22481 0.23002 0.24144 Eigenvalues --- 0.24691 0.30784 0.31799 0.33332 0.33643 Eigenvalues --- 0.33678 0.33688 0.33762 0.36584 0.37227 Eigenvalues --- 0.38332 0.39329 0.40435 0.41217 0.42270 Eigenvalues --- 0.42651 0.46728 0.48484 0.50804 0.58847 Eigenvalues --- 0.82782 RFO step: Lambda=-1.40762233D-03 EMin= 1.23363369D-02 Quartic linear search produced a step of -0.10821. Iteration 1 RMS(Cart)= 0.02376041 RMS(Int)= 0.00059591 Iteration 2 RMS(Cart)= 0.00059007 RMS(Int)= 0.00014425 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00014425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62518 0.00137 -0.00020 0.00381 0.00364 2.62882 R2 2.65135 -0.00058 -0.00008 0.00011 0.00008 2.65142 R3 2.05879 -0.00013 -0.00025 0.00057 0.00033 2.05911 R4 2.67271 -0.00109 -0.00012 -0.00051 -0.00065 2.67206 R5 2.05870 -0.00010 -0.00011 0.00008 -0.00003 2.05867 R6 2.64892 0.00011 0.00027 0.00225 0.00250 2.65143 R7 2.80803 -0.00043 -0.00035 0.00448 0.00425 2.81229 R8 2.66220 -0.00074 0.00206 -0.00401 -0.00198 2.66022 R9 2.85113 -0.00349 -0.00040 0.00695 0.00646 2.85759 R10 2.62576 0.00160 -0.00011 0.00380 0.00371 2.62947 R11 2.05769 0.00059 0.00016 0.00114 0.00130 2.05900 R12 2.05657 0.00010 -0.00015 0.00075 0.00059 2.05716 R13 3.06027 0.01379 -0.00194 0.02267 0.02065 3.08092 R14 2.69990 -0.00285 -0.00205 -0.00794 -0.01009 2.68981 R15 2.79950 -0.01527 -0.00879 -0.00956 -0.01835 2.78116 R16 3.48446 -0.00356 0.00178 -0.01004 -0.00818 3.47628 R17 2.10124 -0.00118 0.00113 -0.00534 -0.00421 2.09703 R18 2.09803 -0.00024 0.00116 -0.00167 -0.00051 2.09752 R19 2.08786 0.00130 -0.00012 0.00556 0.00543 2.09329 R20 2.09836 0.00188 -0.00116 0.01175 0.01059 2.10894 A1 2.09325 -0.00014 0.00024 -0.00003 0.00024 2.09349 A2 2.09717 0.00017 -0.00007 0.00017 0.00009 2.09726 A3 2.09273 -0.00002 -0.00017 -0.00013 -0.00032 2.09242 A4 2.11090 0.00005 0.00038 -0.00202 -0.00169 2.10921 A5 2.08796 0.00005 -0.00007 0.00068 0.00062 2.08858 A6 2.08424 -0.00010 -0.00030 0.00140 0.00112 2.08536 A7 2.07429 0.00030 -0.00012 0.00186 0.00174 2.07602 A8 2.04415 -0.00073 -0.00054 0.00422 0.00388 2.04802 A9 2.16421 0.00041 0.00072 -0.00664 -0.00613 2.15808 A10 2.09102 0.00000 -0.00033 -0.00006 -0.00030 2.09073 A11 2.14204 0.00173 0.00118 -0.00790 -0.00714 2.13490 A12 2.04990 -0.00173 -0.00083 0.00785 0.00736 2.05726 A13 2.10791 0.00008 -0.00012 -0.00001 -0.00022 2.10770 A14 2.08543 0.00004 0.00059 -0.00068 -0.00005 2.08537 A15 2.08984 -0.00012 -0.00047 0.00069 0.00026 2.09011 A16 2.08898 -0.00029 -0.00006 0.00020 0.00015 2.08913 A17 2.09455 0.00007 -0.00003 -0.00016 -0.00019 2.09435 A18 2.09966 0.00021 0.00009 -0.00005 0.00004 2.09969 A19 2.19495 -0.00273 0.00553 -0.03302 -0.02804 2.16691 A20 1.98583 -0.00119 0.00056 -0.01988 -0.01920 1.96664 A21 1.80613 -0.00046 -0.00100 0.00081 -0.00074 1.80539 A22 1.80304 -0.00063 0.00022 -0.00363 -0.00345 1.79959 A23 1.98482 -0.00034 -0.00119 -0.00499 -0.00693 1.97789 A24 1.90810 0.00321 0.00271 0.00646 0.00931 1.91741 A25 1.95035 0.00069 0.00435 -0.00975 -0.00511 1.94523 A26 1.90450 -0.00116 -0.00035 0.00484 0.00478 1.90928 A27 1.78518 -0.00159 -0.00469 0.00911 0.00455 1.78973 A28 1.92788 -0.00123 -0.00153 -0.00578 -0.00724 1.92064 A29 2.04184 -0.00005 -0.00043 -0.00167 -0.00225 2.03959 A30 1.93854 0.00028 0.00026 -0.00339 -0.00306 1.93548 A31 1.90696 -0.00056 0.00175 -0.00606 -0.00431 1.90265 A32 1.85286 -0.00037 -0.00060 -0.00128 -0.00181 1.85105 A33 1.87273 0.00068 -0.00076 0.01105 0.01030 1.88304 A34 1.83918 0.00006 -0.00031 0.00233 0.00201 1.84119 D1 0.00173 0.00008 -0.00076 0.00370 0.00296 0.00468 D2 -3.12566 0.00004 -0.00108 -0.00148 -0.00251 -3.12817 D3 3.13486 0.00008 -0.00032 0.00614 0.00582 3.14068 D4 0.00748 0.00004 -0.00064 0.00097 0.00035 0.00783 D5 -0.00225 -0.00013 0.00059 -0.00521 -0.00464 -0.00688 D6 3.13949 -0.00009 0.00041 -0.00266 -0.00226 3.13723 D7 -3.13541 -0.00013 0.00015 -0.00765 -0.00749 3.14029 D8 0.00633 -0.00010 -0.00003 -0.00509 -0.00511 0.00122 D9 0.00255 0.00010 -0.00015 0.00328 0.00315 0.00570 D10 -3.10515 0.00052 -0.00412 0.02097 0.01695 -3.08821 D11 3.12996 0.00015 0.00017 0.00844 0.00860 3.13856 D12 0.02226 0.00057 -0.00380 0.02613 0.02240 0.04466 D13 -0.00626 -0.00023 0.00121 -0.00869 -0.00752 -0.01379 D14 -3.12478 -0.00012 -0.00075 -0.00301 -0.00383 -3.12861 D15 3.09895 -0.00071 0.00547 -0.02744 -0.02203 3.07692 D16 -0.01957 -0.00060 0.00351 -0.02176 -0.01834 -0.03791 D17 -2.92504 0.00066 -0.00004 0.02391 0.02376 -2.90128 D18 -0.79452 0.00035 -0.00098 0.01802 0.01701 -0.77751 D19 1.22703 0.00025 -0.00014 0.01529 0.01514 1.24217 D20 0.25236 0.00111 -0.00424 0.04240 0.03809 0.29045 D21 2.38288 0.00080 -0.00517 0.03651 0.03134 2.41422 D22 -1.87875 0.00070 -0.00434 0.03378 0.02947 -1.84929 D23 0.00584 0.00018 -0.00139 0.00729 0.00593 0.01177 D24 -3.13898 0.00013 -0.00078 0.00499 0.00421 -3.13476 D25 3.12556 0.00012 0.00048 0.00170 0.00222 3.12778 D26 -0.01926 0.00008 0.00108 -0.00060 0.00050 -0.01876 D27 -0.48700 -0.00205 0.00343 -0.04558 -0.04219 -0.52919 D28 1.64623 -0.00141 0.00414 -0.03798 -0.03393 1.61230 D29 -2.49728 -0.00027 0.00728 -0.04735 -0.04009 -2.53737 D30 2.67716 -0.00197 0.00151 -0.03992 -0.03848 2.63868 D31 -1.47279 -0.00133 0.00222 -0.03233 -0.03022 -1.50301 D32 0.66688 -0.00019 0.00537 -0.04170 -0.03638 0.63050 D33 -0.00153 0.00000 0.00048 -0.00027 0.00020 -0.00133 D34 3.13992 -0.00004 0.00066 -0.00283 -0.00218 3.13773 D35 -3.13989 0.00005 -0.00012 0.00204 0.00193 -3.13796 D36 0.00156 0.00001 0.00005 -0.00052 -0.00046 0.00110 D37 1.41196 -0.00234 0.00524 -0.06450 -0.05917 1.35279 D38 -0.53172 -0.00083 0.00532 -0.05214 -0.04665 -0.57837 D39 0.80181 0.00121 -0.00739 0.08046 0.07288 0.87469 D40 -1.33341 -0.00184 -0.00980 0.07198 0.06211 -1.27130 D41 2.90762 0.00084 -0.00569 0.07196 0.06606 2.97368 D42 -0.00931 -0.00019 -0.00071 -0.00538 -0.00599 -0.01530 D43 -2.18374 -0.00022 -0.00026 0.00134 0.00110 -2.18264 D44 2.13948 -0.00042 0.00069 -0.00560 -0.00492 2.13456 D45 -2.08396 0.00156 -0.00101 0.01772 0.01682 -2.06714 D46 2.02480 0.00152 -0.00056 0.02443 0.02391 2.04871 D47 0.06483 0.00133 0.00039 0.01749 0.01789 0.08272 Item Value Threshold Converged? Maximum Force 0.015266 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.091035 0.001800 NO RMS Displacement 0.023992 0.001200 NO Predicted change in Energy=-7.752631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.007343 -0.658170 -0.630529 2 6 0 -0.683368 -1.036515 -0.828347 3 6 0 0.379204 -0.220461 -0.376270 4 6 0 0.079475 0.980275 0.284798 5 6 0 -1.263283 1.359494 0.471594 6 6 0 -2.300901 0.549788 0.020069 7 1 0 -2.817517 -1.295184 -0.984274 8 1 0 -0.460592 -1.969278 -1.345183 9 1 0 -1.490247 2.296098 0.979956 10 1 0 -3.336655 0.848597 0.171679 11 8 0 2.356008 1.250860 1.157359 12 16 0 3.130604 0.167580 0.216847 13 8 0 3.907109 0.803362 -0.859626 14 6 0 1.155076 1.918086 0.785062 15 1 0 1.381574 2.679498 0.010217 16 1 0 0.852654 2.415381 1.730177 17 6 0 1.764166 -0.665384 -0.690366 18 1 0 1.884242 -1.749489 -0.497121 19 1 0 1.948840 -0.535152 -1.783252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391110 0.000000 3 C 2.439640 1.413993 0.000000 4 C 2.806623 2.426616 1.403074 0.000000 5 C 2.416457 2.786935 2.431644 1.407728 0.000000 6 C 1.403073 2.419211 2.816617 2.433432 1.391456 7 H 1.089636 2.155416 3.426912 3.896257 3.403309 8 H 2.149924 1.089401 2.168504 3.412971 3.876301 9 H 3.404225 3.876509 3.415738 2.163021 1.089574 10 H 2.163552 3.404943 3.905220 3.420538 2.156348 11 O 5.087216 4.291027 2.902508 2.452994 3.685287 12 S 5.272419 4.133843 2.841226 3.158240 4.559802 13 O 6.096663 4.945564 3.705126 3.998974 5.367903 14 C 4.317624 3.835705 2.554222 1.512174 2.501749 15 H 4.799514 4.333119 3.092552 2.158289 2.991746 16 H 4.816558 4.563003 3.407189 2.178636 2.678828 17 C 3.771991 2.479355 1.488198 2.548985 3.823052 18 H 4.043910 2.685267 2.148877 3.364550 4.528918 19 H 4.122534 2.844596 2.131287 3.172992 4.357952 6 7 8 9 10 6 C 0.000000 7 H 2.163219 0.000000 8 H 3.405340 2.477853 0.000000 9 H 2.151312 4.303156 4.965872 0.000000 10 H 1.088604 2.490287 4.302677 2.481490 0.000000 11 O 4.844764 6.150959 4.956333 3.989695 5.791355 12 S 5.448491 6.241996 4.461254 5.144432 6.503173 13 O 6.275154 7.045568 5.196162 5.894385 7.316950 14 C 3.794896 5.407139 4.718042 2.679293 4.657864 15 H 4.253984 5.866811 5.180907 3.055281 5.063590 16 H 4.043491 5.882746 5.514317 2.462975 4.736458 17 C 4.301876 4.634097 2.660540 4.706544 5.390143 18 H 4.803081 4.748711 2.503150 5.471353 5.869848 19 H 4.742295 4.892257 2.837954 5.242005 5.802842 11 12 13 14 15 11 O 0.000000 12 S 1.630355 0.000000 13 O 2.583486 1.471724 0.000000 14 C 1.423388 2.699971 3.394303 0.000000 15 H 2.075202 3.067822 3.264176 1.109700 0.000000 16 H 1.986027 3.540033 4.316872 1.109957 1.818729 17 C 2.726968 1.839569 2.603472 3.036806 3.438812 18 H 3.458607 2.395480 3.277262 3.953072 4.486200 19 H 3.464508 2.427096 2.545491 3.639323 3.724553 16 17 18 19 16 H 0.000000 17 C 4.022561 0.000000 18 H 4.834374 1.107721 0.000000 19 H 4.717145 1.116005 1.770006 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 3.034191 -0.922760 -0.020959 2 6 0 1.759810 -1.477620 -0.078158 3 6 0 0.609035 -0.657444 -0.029125 4 6 0 0.769718 0.732749 0.071683 5 6 0 2.063179 1.284241 0.138866 6 6 0 3.188526 0.467178 0.092479 7 1 0 3.913352 -1.565374 -0.058778 8 1 0 1.645139 -2.558342 -0.153559 9 1 0 2.182029 2.364000 0.223525 10 1 0 4.185359 0.901906 0.141401 11 8 0 -1.557234 1.204222 -0.544913 12 16 0 -2.189106 -0.286497 -0.353731 13 8 0 -2.973458 -0.415819 0.884833 14 6 0 -0.407160 1.679363 0.146176 15 1 0 -0.668627 1.873009 1.207105 16 1 0 -0.191954 2.636315 -0.373378 17 6 0 -0.714992 -1.336910 -0.025654 18 1 0 -0.744097 -2.149343 -0.778083 19 1 0 -0.863814 -1.838224 0.960248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3647576 0.6820679 0.5589180 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 340.2136617307 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003215 -0.000095 -0.001512 Ang= 0.41 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) = -0.760844467175E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 0.9978 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 -0.000383626 0.000959496 0.000473630 2 6 0.001755464 0.000492190 0.001232857 3 6 -0.000246841 0.000157545 -0.001460684 4 6 0.004005670 0.001188842 0.000751211 5 6 0.001848776 -0.000374194 0.001379369 6 6 -0.000148511 -0.001218296 -0.000484321 7 1 0.000253010 0.000189415 0.000109529 8 1 -0.000032316 0.000195428 0.000236088 9 1 -0.000207131 0.000155195 -0.000021962 10 1 0.000182966 0.000048101 -0.000156442 11 8 -0.006726493 0.006450314 0.010103633 12 16 0.009036698 -0.007413263 -0.013329361 13 8 -0.003983796 -0.001283967 0.004498935 14 6 -0.007581469 -0.001956625 -0.006303008 15 1 0.001901976 0.000207650 0.001060836 16 1 0.001121433 0.000902986 0.000119485 17 6 -0.000684403 0.001238306 0.001031738 18 1 -0.000236703 -0.000036129 -0.000412659 19 1 0.000125296 0.000097007 0.001171127 ------------------------------------------------------------------- Cartesian Forces: Max 0.013329361 RMS 0.003472950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011883298 RMS 0.001640275 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.21D-03 DEPred=-7.75D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.4000D+00 5.8483D-01 Trust test= 1.56D+00 RLast= 1.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.01787 0.01815 0.01862 0.02011 Eigenvalues --- 0.02021 0.02125 0.02138 0.02154 0.02212 Eigenvalues --- 0.02299 0.04683 0.06064 0.06859 0.07181 Eigenvalues --- 0.07806 0.07905 0.10605 0.11000 0.12102 Eigenvalues --- 0.15878 0.15997 0.16000 0.16006 0.16157 Eigenvalues --- 0.18789 0.22001 0.22394 0.22819 0.24049 Eigenvalues --- 0.24657 0.30967 0.32051 0.33601 0.33651 Eigenvalues --- 0.33685 0.33694 0.34674 0.37053 0.37238 Eigenvalues --- 0.38533 0.39611 0.40287 0.41557 0.42280 Eigenvalues --- 0.43771 0.47092 0.47630 0.48500 0.55514 Eigenvalues --- 0.69206 RFO step: Lambda=-1.53338050D-03 EMin= 5.55864259D-03 Quartic linear search produced a step of 1.56437. Iteration 1 RMS(Cart)= 0.06908972 RMS(Int)= 0.00586811 Iteration 2 RMS(Cart)= 0.00581855 RMS(Int)= 0.00167988 Iteration 3 RMS(Cart)= 0.00004598 RMS(Int)= 0.00167931 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00167931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62882 -0.00007 0.00569 -0.00058 0.00552 2.63433 R2 2.65142 -0.00141 0.00012 -0.00616 -0.00539 2.64603 R3 2.05911 -0.00033 0.00051 -0.00161 -0.00110 2.05801 R4 2.67206 -0.00211 -0.00102 -0.00934 -0.01059 2.66147 R5 2.05867 -0.00029 -0.00004 -0.00178 -0.00182 2.05685 R6 2.65143 -0.00062 0.00392 -0.00256 0.00127 2.65270 R7 2.81229 -0.00171 0.00665 -0.00455 0.00362 2.81591 R8 2.66022 -0.00130 -0.00311 -0.00663 -0.01014 2.65008 R9 2.85759 -0.00542 0.01011 -0.01436 -0.00523 2.85237 R10 2.62947 0.00005 0.00580 -0.00026 0.00577 2.63524 R11 2.05900 0.00017 0.00204 -0.00017 0.00187 2.06087 R12 2.05716 -0.00018 0.00093 -0.00130 -0.00037 2.05680 R13 3.08092 0.01188 0.03231 0.03162 0.06303 3.14395 R14 2.68981 0.00055 -0.01578 0.01413 -0.00311 2.68670 R15 2.78116 -0.00595 -0.02870 0.01538 -0.01332 2.76784 R16 3.47628 -0.00223 -0.01279 -0.00854 -0.02025 3.45604 R17 2.09703 -0.00021 -0.00659 -0.00198 -0.00857 2.08846 R18 2.09752 0.00020 -0.00080 -0.00045 -0.00125 2.09627 R19 2.09329 -0.00006 0.00850 -0.00060 0.00790 2.10119 R20 2.10894 -0.00111 0.01656 -0.00447 0.01209 2.12103 A1 2.09349 -0.00001 0.00038 0.00119 0.00186 2.09535 A2 2.09726 0.00000 0.00014 -0.00161 -0.00162 2.09565 A3 2.09242 0.00001 -0.00050 0.00041 -0.00023 2.09218 A4 2.10921 0.00019 -0.00264 -0.00111 -0.00436 2.10485 A5 2.08858 -0.00007 0.00097 -0.00040 0.00087 2.08945 A6 2.08536 -0.00012 0.00176 0.00147 0.00352 2.08888 A7 2.07602 -0.00002 0.00272 0.00026 0.00291 2.07893 A8 2.04802 -0.00094 0.00606 0.00246 0.01089 2.05891 A9 2.15808 0.00095 -0.00960 -0.00224 -0.01434 2.14374 A10 2.09073 0.00016 -0.00046 0.00229 0.00287 2.09359 A11 2.13490 0.00184 -0.01117 -0.00398 -0.02012 2.11478 A12 2.05726 -0.00200 0.01151 0.00216 0.01750 2.07476 A13 2.10770 -0.00009 -0.00034 -0.00239 -0.00369 2.10401 A14 2.08537 0.00023 -0.00008 0.00389 0.00428 2.08965 A15 2.09011 -0.00014 0.00041 -0.00148 -0.00059 2.08952 A16 2.08913 -0.00023 0.00024 -0.00025 0.00011 2.08924 A17 2.09435 0.00014 -0.00030 0.00123 0.00086 2.09522 A18 2.09969 0.00009 0.00006 -0.00097 -0.00098 2.09872 A19 2.16691 -0.00186 -0.04386 -0.03427 -0.08440 2.08252 A20 1.96664 -0.00066 -0.03003 -0.02043 -0.04847 1.91817 A21 1.80539 -0.00156 -0.00116 -0.01057 -0.01795 1.78744 A22 1.79959 0.00084 -0.00540 0.01508 0.00870 1.80829 A23 1.97789 -0.00098 -0.01084 -0.01908 -0.03837 1.93952 A24 1.91741 0.00247 0.01456 0.01562 0.03135 1.94875 A25 1.94523 0.00101 -0.00800 0.01217 0.00681 1.95204 A26 1.90928 -0.00061 0.00748 0.00136 0.01208 1.92136 A27 1.78973 -0.00125 0.00711 -0.00685 0.00248 1.79221 A28 1.92064 -0.00095 -0.01132 -0.00490 -0.01685 1.90378 A29 2.03959 0.00029 -0.00351 -0.00064 -0.00578 2.03381 A30 1.93548 0.00029 -0.00479 0.00144 -0.00222 1.93326 A31 1.90265 -0.00039 -0.00674 -0.00468 -0.01164 1.89101 A32 1.85105 -0.00027 -0.00284 0.00584 0.00364 1.85469 A33 1.88304 0.00008 0.01612 -0.00024 0.01615 1.89919 A34 1.84119 -0.00002 0.00314 -0.00168 0.00121 1.84239 D1 0.00468 -0.00002 0.00462 -0.00585 -0.00115 0.00353 D2 -3.12817 0.00000 -0.00393 -0.00105 -0.00474 -3.13291 D3 3.14068 -0.00005 0.00910 -0.00732 0.00174 -3.14076 D4 0.00783 -0.00002 0.00055 -0.00252 -0.00185 0.00598 D5 -0.00688 -0.00004 -0.00726 -0.00234 -0.00968 -0.01657 D6 3.13723 -0.00008 -0.00353 -0.00424 -0.00781 3.12942 D7 3.14029 -0.00002 -0.01172 -0.00086 -0.01256 3.12772 D8 0.00122 -0.00006 -0.00800 -0.00276 -0.01069 -0.00947 D9 0.00570 0.00007 0.00492 0.00899 0.01395 0.01964 D10 -3.08821 0.00016 0.02651 -0.00176 0.02538 -3.06283 D11 3.13856 0.00005 0.01345 0.00419 0.01753 -3.12709 D12 0.04466 0.00013 0.03504 -0.00656 0.02896 0.07362 D13 -0.01379 -0.00006 -0.01177 -0.00404 -0.01600 -0.02979 D14 -3.12861 -0.00012 -0.00600 -0.02538 -0.03173 3.12284 D15 3.07692 -0.00021 -0.03446 0.00758 -0.02726 3.04966 D16 -0.03791 -0.00027 -0.02869 -0.01377 -0.04299 -0.08089 D17 -2.90128 0.00063 0.03717 0.04827 0.08460 -2.81668 D18 -0.77751 0.00073 0.02661 0.05689 0.08331 -0.69420 D19 1.24217 0.00063 0.02369 0.05291 0.07675 1.31892 D20 0.29045 0.00075 0.05958 0.03688 0.09594 0.38639 D21 2.41422 0.00085 0.04902 0.04550 0.09465 2.50886 D22 -1.84929 0.00075 0.04610 0.04152 0.08808 -1.76120 D23 0.01177 -0.00001 0.00928 -0.00407 0.00532 0.01709 D24 -3.13476 0.00005 0.00659 0.00005 0.00660 -3.12816 D25 3.12778 0.00011 0.00347 0.01624 0.02013 -3.13528 D26 -0.01876 0.00017 0.00078 0.02036 0.02140 0.00264 D27 -0.52919 -0.00153 -0.06600 -0.05558 -0.12136 -0.65055 D28 1.61230 -0.00118 -0.05309 -0.05566 -0.11022 1.50208 D29 -2.53737 0.00001 -0.06272 -0.04285 -0.10482 -2.64219 D30 2.63868 -0.00162 -0.06019 -0.07654 -0.13672 2.50196 D31 -1.50301 -0.00127 -0.04728 -0.07662 -0.12558 -1.62860 D32 0.63050 -0.00009 -0.05691 -0.06381 -0.12018 0.51032 D33 -0.00133 0.00006 0.00032 0.00731 0.00761 0.00628 D34 3.13773 0.00010 -0.00342 0.00922 0.00573 -3.13972 D35 -3.13796 0.00000 0.00302 0.00316 0.00631 -3.13165 D36 0.00110 0.00004 -0.00072 0.00507 0.00444 0.00554 D37 1.35279 -0.00098 -0.09256 -0.06567 -0.15662 1.19617 D38 -0.57837 -0.00085 -0.07297 -0.06905 -0.13881 -0.71718 D39 0.87469 0.00101 0.11400 0.09777 0.20899 1.08367 D40 -1.27130 -0.00104 0.09717 0.08989 0.18673 -1.08457 D41 2.97368 0.00094 0.10334 0.09838 0.19959 -3.10991 D42 -0.01530 0.00028 -0.00937 0.00589 -0.00210 -0.01739 D43 -2.18264 -0.00008 0.00172 -0.00028 0.00189 -2.18075 D44 2.13456 0.00004 -0.00770 -0.00099 -0.00861 2.12595 D45 -2.06714 0.00128 0.02631 0.02654 0.05438 -2.01275 D46 2.04871 0.00091 0.03740 0.02037 0.05837 2.10707 D47 0.08272 0.00103 0.02798 0.01965 0.04787 0.13059 Item Value Threshold Converged? Maximum Force 0.011883 0.000450 NO RMS Force 0.001640 0.000300 NO Maximum Displacement 0.263497 0.001800 NO RMS Displacement 0.071647 0.001200 NO Predicted change in Energy=-1.660555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009176 -0.671760 -0.599295 2 6 0 -0.684371 -1.053315 -0.805750 3 6 0 0.374119 -0.224439 -0.386079 4 6 0 0.078777 0.983130 0.265887 5 6 0 -1.256329 1.366247 0.459091 6 6 0 -2.298570 0.546968 0.026462 7 1 0 -2.821015 -1.319704 -0.926591 8 1 0 -0.465759 -1.998097 -1.300014 9 1 0 -1.481477 2.311162 0.954847 10 1 0 -3.332996 0.849983 0.177389 11 8 0 2.274734 1.147757 1.264524 12 16 0 3.108043 0.129520 0.246331 13 8 0 3.847590 0.912569 -0.746232 14 6 0 1.177042 1.894963 0.756486 15 1 0 1.521010 2.582810 -0.037205 16 1 0 0.857853 2.488615 1.637530 17 6 0 1.764088 -0.639550 -0.726824 18 1 0 1.886508 -1.738759 -0.612482 19 1 0 1.938975 -0.428712 -1.815284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394029 0.000000 3 C 2.434266 1.408389 0.000000 4 C 2.801205 2.424440 1.403748 0.000000 5 C 2.416698 2.789488 2.429600 1.402361 0.000000 6 C 1.400221 2.420563 2.812210 2.428856 1.394507 7 H 1.089054 2.156575 3.420620 3.890224 3.403335 8 H 2.152281 1.088439 2.164841 3.411200 3.877920 9 H 3.404650 3.880050 3.416225 2.161650 1.090564 10 H 2.161352 3.406512 3.900588 3.415517 2.158340 11 O 5.013616 4.229310 2.867011 2.417975 3.628342 12 S 5.248148 4.109547 2.828351 3.147298 4.541201 13 O 6.069052 4.940335 3.672533 3.902988 5.263898 14 C 4.310243 3.820705 2.538111 1.509408 2.507844 15 H 4.834293 4.321548 3.052495 2.175058 3.072451 16 H 4.817801 4.570923 3.419013 2.180561 2.667995 17 C 3.775555 2.484428 1.490113 2.541424 3.814778 18 H 4.039185 2.667696 2.152148 3.383504 4.546070 19 H 4.138309 2.879450 2.129115 3.128084 4.313309 6 7 8 9 10 6 C 0.000000 7 H 2.160029 0.000000 8 H 3.405304 2.479293 0.000000 9 H 2.154511 4.303180 4.968480 0.000000 10 H 1.088409 2.487657 4.302944 2.483466 0.000000 11 O 4.775862 6.070916 4.897301 3.944431 5.719893 12 S 5.427160 6.215282 4.437341 5.130814 6.481574 13 O 6.205320 7.034619 5.232937 5.766168 7.240015 14 C 3.798672 5.399194 4.699352 2.698202 4.665596 15 H 4.328730 5.905406 5.150403 3.173782 5.158500 16 H 4.040858 5.883203 5.523739 2.443361 4.730787 17 C 4.298890 4.639578 2.673278 4.697702 5.386703 18 H 4.811203 4.736565 2.464370 5.495608 5.879516 19 H 4.722369 4.923531 2.917400 5.184595 5.779229 11 12 13 14 15 11 O 0.000000 12 S 1.663709 0.000000 13 O 2.563656 1.464677 0.000000 14 C 1.421741 2.665673 3.217932 0.000000 15 H 2.078937 2.935592 2.950491 1.105167 0.000000 16 H 1.986098 3.544590 4.135791 1.109298 1.803715 17 C 2.724095 1.828856 2.598159 2.994760 3.304280 18 H 3.464946 2.391688 3.300496 3.947322 4.374985 19 H 3.476091 2.434871 2.566070 3.548804 3.522148 16 17 18 19 16 H 0.000000 17 C 4.024530 0.000000 18 H 4.898099 1.111901 0.000000 19 H 4.647746 1.122401 1.779245 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 3.031751 -0.891224 -0.046760 2 6 0 1.762943 -1.467337 -0.085974 3 6 0 0.608431 -0.665156 -0.001305 4 6 0 0.750459 0.727751 0.099431 5 6 0 2.030069 1.299224 0.150726 6 6 0 3.168206 0.496367 0.082040 7 1 0 3.918706 -1.519610 -0.113691 8 1 0 1.663353 -2.547292 -0.178056 9 1 0 2.136063 2.380809 0.241662 10 1 0 4.158973 0.944976 0.124062 11 8 0 -1.501795 1.157451 -0.668237 12 16 0 -2.176988 -0.331885 -0.361772 13 8 0 -2.933921 -0.287864 0.891381 14 6 0 -0.455403 1.632973 0.168596 15 1 0 -0.820730 1.747138 1.205368 16 1 0 -0.242882 2.636555 -0.253541 17 6 0 -0.714666 -1.348353 0.054304 18 1 0 -0.736601 -2.221767 -0.633440 19 1 0 -0.850089 -1.772813 1.084487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3809105 0.6898328 0.5688064 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 341.2043380939 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010722 0.000843 -0.002428 Ang= 1.26 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) = -0.779352032893E-01 A.U. after 18 cycles NFock= 17 Conv=0.20D-08 -V/T= 0.9977 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 0.000031924 -0.000103792 0.000190764 2 6 -0.000469695 -0.000480425 0.000874194 3 6 0.002475810 -0.000223151 -0.002141291 4 6 0.003741546 0.002725689 -0.000169470 5 6 -0.001175286 0.000251624 0.001415816 6 6 0.000084722 -0.000143347 0.000119534 7 1 0.000103810 -0.000035731 -0.000200135 8 1 -0.000194875 -0.000029457 -0.000230902 9 1 -0.000069940 -0.000353392 -0.000179698 10 1 0.000138068 0.000112306 -0.000003977 11 8 0.000330836 0.000109504 0.004224256 12 16 0.003009837 -0.003599223 -0.001897307 13 8 0.001353260 0.001456896 -0.001046398 14 6 -0.008028915 -0.000091504 -0.001328662 15 1 0.001250726 0.000623795 -0.001248419 16 1 0.000353504 0.000956250 0.000632046 17 6 -0.003158857 -0.002492465 -0.002245336 18 1 -0.000203307 0.001813364 -0.000967742 19 1 0.000426832 -0.000496941 0.004202727 ------------------------------------------------------------------- Cartesian Forces: Max 0.008028915 RMS 0.001876546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004793692 RMS 0.001011943 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.85D-03 DEPred=-1.66D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 2.4000D+00 1.7248D+00 Trust test= 1.11D+00 RLast= 5.75D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01808 0.01821 0.01869 0.02016 Eigenvalues --- 0.02023 0.02126 0.02154 0.02170 0.02222 Eigenvalues --- 0.02301 0.04752 0.06211 0.06839 0.07223 Eigenvalues --- 0.07804 0.08157 0.10291 0.10980 0.12189 Eigenvalues --- 0.15643 0.16000 0.16000 0.16007 0.16094 Eigenvalues --- 0.18337 0.21949 0.22004 0.22696 0.23964 Eigenvalues --- 0.24615 0.30779 0.32021 0.33561 0.33655 Eigenvalues --- 0.33685 0.33711 0.34457 0.36910 0.37237 Eigenvalues --- 0.38310 0.39564 0.40452 0.41344 0.42275 Eigenvalues --- 0.43630 0.46879 0.48498 0.50723 0.55121 Eigenvalues --- 0.67140 RFO step: Lambda=-4.07876037D-04 EMin= 5.58146272D-03 Quartic linear search produced a step of 0.20353. Iteration 1 RMS(Cart)= 0.02449368 RMS(Int)= 0.00069021 Iteration 2 RMS(Cart)= 0.00059196 RMS(Int)= 0.00040497 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00040497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63433 -0.00019 0.00112 0.00078 0.00199 2.63632 R2 2.64603 -0.00003 -0.00110 0.00075 -0.00021 2.64583 R3 2.05801 0.00000 -0.00022 0.00036 0.00013 2.05815 R4 2.66147 0.00060 -0.00216 0.00281 0.00061 2.66208 R5 2.05685 0.00009 -0.00037 0.00059 0.00022 2.05707 R6 2.65270 0.00177 0.00026 0.00447 0.00472 2.65742 R7 2.81591 -0.00132 0.00074 -0.00272 -0.00163 2.81428 R8 2.65008 0.00114 -0.00206 0.00276 0.00061 2.65069 R9 2.85237 -0.00319 -0.00106 -0.00803 -0.00933 2.84304 R10 2.63524 -0.00019 0.00117 0.00089 0.00211 2.63735 R11 2.06087 -0.00037 0.00038 -0.00097 -0.00059 2.06028 R12 2.05680 -0.00010 -0.00007 0.00000 -0.00007 2.05672 R13 3.14395 0.00479 0.01283 0.00736 0.01999 3.16395 R14 2.68670 0.00420 -0.00063 0.01513 0.01410 2.70080 R15 2.76784 0.00217 -0.00271 0.00395 0.00124 2.76908 R16 3.45604 0.00131 -0.00412 0.00358 -0.00026 3.45578 R17 2.08846 0.00167 -0.00174 0.00254 0.00080 2.08926 R18 2.09627 0.00091 -0.00025 0.00152 0.00126 2.09753 R19 2.10119 -0.00191 0.00161 -0.00424 -0.00263 2.09855 R20 2.12103 -0.00410 0.00246 -0.00903 -0.00657 2.11446 A1 2.09535 0.00022 0.00038 0.00017 0.00061 2.09596 A2 2.09565 -0.00028 -0.00033 -0.00114 -0.00150 2.09415 A3 2.09218 0.00006 -0.00005 0.00097 0.00089 2.09307 A4 2.10485 0.00037 -0.00089 0.00082 -0.00021 2.10464 A5 2.08945 -0.00040 0.00018 -0.00209 -0.00185 2.08760 A6 2.08888 0.00004 0.00072 0.00127 0.00205 2.09093 A7 2.07893 -0.00058 0.00059 -0.00121 -0.00063 2.07830 A8 2.05891 -0.00040 0.00222 0.00062 0.00337 2.06228 A9 2.14374 0.00100 -0.00292 0.00145 -0.00209 2.14164 A10 2.09359 -0.00023 0.00058 -0.00039 0.00040 2.09400 A11 2.11478 0.00088 -0.00410 0.00094 -0.00443 2.11035 A12 2.07476 -0.00065 0.00356 -0.00036 0.00401 2.07878 A13 2.10401 0.00002 -0.00075 0.00017 -0.00078 2.10322 A14 2.08965 0.00015 0.00087 0.00052 0.00149 2.09115 A15 2.08952 -0.00016 -0.00012 -0.00069 -0.00071 2.08881 A16 2.08924 0.00021 0.00002 0.00061 0.00065 2.08989 A17 2.09522 0.00004 0.00018 0.00056 0.00072 2.09594 A18 2.09872 -0.00024 -0.00020 -0.00116 -0.00137 2.09735 A19 2.08252 0.00026 -0.01718 -0.00413 -0.02294 2.05958 A20 1.91817 0.00008 -0.00986 -0.00387 -0.01326 1.90491 A21 1.78744 -0.00125 -0.00365 -0.00296 -0.00804 1.77940 A22 1.80829 0.00103 0.00177 0.00382 0.00527 1.81357 A23 1.93952 -0.00111 -0.00781 -0.00651 -0.01629 1.92323 A24 1.94875 0.00048 0.00638 0.00683 0.01340 1.96215 A25 1.95204 0.00101 0.00139 0.01026 0.01219 1.96423 A26 1.92136 -0.00016 0.00246 -0.00984 -0.00663 1.91473 A27 1.79221 -0.00002 0.00050 -0.00204 -0.00085 1.79135 A28 1.90378 -0.00024 -0.00343 0.00035 -0.00338 1.90040 A29 2.03381 0.00020 -0.00118 -0.00051 -0.00207 2.03174 A30 1.93326 0.00020 -0.00045 0.00233 0.00215 1.93541 A31 1.89101 0.00053 -0.00237 0.00467 0.00224 1.89325 A32 1.85469 0.00003 0.00074 0.00336 0.00424 1.85893 A33 1.89919 -0.00082 0.00329 -0.00779 -0.00442 1.89477 A34 1.84239 -0.00020 0.00025 -0.00257 -0.00237 1.84002 D1 0.00353 -0.00010 -0.00023 -0.00356 -0.00380 -0.00027 D2 -3.13291 -0.00010 -0.00097 -0.00240 -0.00334 -3.13626 D3 -3.14076 -0.00008 0.00035 -0.00307 -0.00272 3.13970 D4 0.00598 -0.00009 -0.00038 -0.00190 -0.00226 0.00371 D5 -0.01657 0.00010 -0.00197 0.00288 0.00090 -0.01567 D6 3.12942 0.00004 -0.00159 0.00284 0.00126 3.13068 D7 3.12772 0.00009 -0.00256 0.00238 -0.00018 3.12754 D8 -0.00947 0.00002 -0.00218 0.00235 0.00018 -0.00929 D9 0.01964 -0.00008 0.00284 -0.00100 0.00184 0.02148 D10 -3.06283 -0.00046 0.00517 -0.01674 -0.01150 -3.07434 D11 -3.12709 -0.00008 0.00357 -0.00218 0.00137 -3.12573 D12 0.07362 -0.00046 0.00589 -0.01792 -0.01198 0.06164 D13 -0.02979 0.00025 -0.00326 0.00621 0.00295 -0.02684 D14 3.12284 -0.00003 -0.00646 -0.01365 -0.02009 3.10275 D15 3.04966 0.00059 -0.00555 0.02272 0.01713 3.06679 D16 -0.08089 0.00031 -0.00875 0.00286 -0.00592 -0.08681 D17 -2.81668 0.00037 0.01722 0.01904 0.03611 -2.78056 D18 -0.69420 0.00073 0.01696 0.02510 0.04204 -0.65216 D19 1.31892 0.00090 0.01562 0.02597 0.04166 1.36058 D20 0.38639 0.00004 0.01953 0.00277 0.02219 0.40858 D21 2.50886 0.00040 0.01926 0.00883 0.02812 2.53698 D22 -1.76120 0.00056 0.01793 0.00971 0.02774 -1.73347 D23 0.01709 -0.00023 0.00108 -0.00692 -0.00586 0.01123 D24 -3.12816 -0.00015 0.00134 -0.00754 -0.00623 -3.13440 D25 -3.13528 0.00006 0.00410 0.01249 0.01672 -3.11857 D26 0.00264 0.00014 0.00436 0.01188 0.01634 0.01899 D27 -0.65055 0.00005 -0.02470 -0.00912 -0.03364 -0.68419 D28 1.50208 -0.00062 -0.02243 -0.02169 -0.04452 1.45756 D29 -2.64219 0.00015 -0.02133 -0.00880 -0.02982 -2.67201 D30 2.50196 -0.00023 -0.02783 -0.02877 -0.05646 2.44550 D31 -1.62860 -0.00091 -0.02556 -0.04134 -0.06735 -1.69594 D32 0.51032 -0.00013 -0.02446 -0.02845 -0.05264 0.45768 D33 0.00628 0.00005 0.00155 0.00235 0.00392 0.01020 D34 -3.13972 0.00012 0.00117 0.00239 0.00356 -3.13616 D35 -3.13165 -0.00003 0.00128 0.00296 0.00429 -3.12736 D36 0.00554 0.00004 0.00090 0.00300 0.00393 0.00947 D37 1.19617 0.00053 -0.03188 -0.00618 -0.03759 1.15859 D38 -0.71718 -0.00009 -0.02825 -0.00770 -0.03513 -0.75231 D39 1.08367 -0.00016 0.04254 0.01190 0.05383 1.13751 D40 -1.08457 0.00013 0.03801 0.01478 0.05273 -1.03183 D41 -3.10991 0.00048 0.04062 0.01966 0.05986 -3.05005 D42 -0.01739 0.00030 -0.00043 0.00153 0.00141 -0.01599 D43 -2.18075 -0.00012 0.00038 -0.00386 -0.00338 -2.18413 D44 2.12595 0.00048 -0.00175 0.00105 -0.00068 2.12527 D45 -2.01275 0.00031 0.01107 0.00548 0.01691 -1.99585 D46 2.10707 -0.00011 0.01188 0.00009 0.01212 2.11919 D47 0.13059 0.00049 0.00974 0.00500 0.01482 0.14541 Item Value Threshold Converged? Maximum Force 0.004794 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.094447 0.001800 NO RMS Displacement 0.024628 0.001200 NO Predicted change in Energy=-2.903016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011062 -0.677198 -0.588223 2 6 0 -0.685809 -1.054890 -0.805725 3 6 0 0.373404 -0.218433 -0.402149 4 6 0 0.077960 0.993110 0.247783 5 6 0 -1.257189 1.368837 0.456898 6 6 0 -2.299998 0.542147 0.036301 7 1 0 -2.822430 -1.330655 -0.905818 8 1 0 -0.470165 -2.002319 -1.296470 9 1 0 -1.483247 2.311906 0.955066 10 1 0 -3.334023 0.841440 0.196816 11 8 0 2.242077 1.116514 1.292698 12 16 0 3.099808 0.113936 0.261981 13 8 0 3.842563 0.934319 -0.698483 14 6 0 1.177481 1.893994 0.740625 15 1 0 1.570990 2.553209 -0.054933 16 1 0 0.861542 2.519166 1.601653 17 6 0 1.763674 -0.632966 -0.738569 18 1 0 1.881009 -1.733724 -0.650309 19 1 0 1.952461 -0.399008 -1.816351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395083 0.000000 3 C 2.435316 1.408710 0.000000 4 C 2.802293 2.426422 1.406248 0.000000 5 C 2.418029 2.791979 2.432328 1.402685 0.000000 6 C 1.400113 2.421806 2.813858 2.429564 1.395625 7 H 1.089124 2.156668 3.421121 3.891393 3.405031 8 H 2.152190 1.088556 2.166487 3.414345 3.880516 9 H 3.405153 3.882217 3.419327 2.162601 1.090253 10 H 2.161660 3.407961 3.902192 3.415734 2.158479 11 O 4.984421 4.206053 2.854213 2.406341 3.606534 12 S 5.241158 4.103297 2.825742 3.147175 4.538303 13 O 6.072402 4.947181 3.667658 3.882152 5.247016 14 C 4.306237 3.815621 2.532750 1.504471 2.506773 15 H 4.852939 4.321482 3.039206 2.180524 3.108585 16 H 4.823292 4.578606 3.427528 2.185363 2.668846 17 C 3.777988 2.486463 1.489251 2.541386 3.816016 18 H 4.033400 2.659609 2.151875 3.390159 4.549735 19 H 4.158750 2.900347 2.127439 3.116471 4.312168 6 7 8 9 10 6 C 0.000000 7 H 2.160535 0.000000 8 H 3.405712 2.477275 0.000000 9 H 2.154822 4.304016 4.970743 0.000000 10 H 1.088370 2.489082 4.303319 2.482456 0.000000 11 O 4.747513 6.039150 4.877209 3.926957 5.689421 12 S 5.421458 6.206730 4.433059 5.129896 6.475160 13 O 6.198771 7.042387 5.251766 5.744233 7.232812 14 C 3.796897 5.395223 4.695290 2.701871 4.664469 15 H 4.363169 5.925415 5.143983 3.225940 5.201220 16 H 4.044041 5.888988 5.533208 2.441120 4.731923 17 C 4.300552 4.641885 2.678884 4.699273 5.388445 18 H 4.809558 4.727587 2.453097 5.501143 5.877555 19 H 4.733023 4.949406 2.951271 5.180144 5.791241 11 12 13 14 15 11 O 0.000000 12 S 1.674289 0.000000 13 O 2.561163 1.465333 0.000000 14 C 1.429204 2.663278 3.177211 0.000000 15 H 2.081000 2.896165 2.862692 1.105589 0.000000 16 H 1.992176 3.548195 4.085199 1.109967 1.802430 17 C 2.723159 1.828720 2.603798 2.986162 3.264383 18 H 3.468358 2.394075 3.311868 3.948417 4.339169 19 H 3.470860 2.428781 2.569021 3.520877 3.458858 16 17 18 19 16 H 0.000000 17 C 4.028203 0.000000 18 H 4.919119 1.110507 0.000000 19 H 4.624780 1.118924 1.773761 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 3.030512 -0.885250 -0.057958 2 6 0 1.762597 -1.466757 -0.080245 3 6 0 0.606164 -0.668929 0.022694 4 6 0 0.745456 0.726859 0.122235 5 6 0 2.023875 1.303369 0.150589 6 6 0 3.164044 0.502849 0.067205 7 1 0 3.918066 -1.511568 -0.136472 8 1 0 1.667962 -2.547232 -0.172829 9 1 0 2.128854 2.385299 0.234602 10 1 0 4.153415 0.955544 0.094819 11 8 0 -1.476884 1.142974 -0.701493 12 16 0 -2.173211 -0.342961 -0.369273 13 8 0 -2.935305 -0.248262 0.878704 14 6 0 -0.462377 1.621705 0.184067 15 1 0 -0.871347 1.707986 1.207603 16 1 0 -0.258235 2.639761 -0.208251 17 6 0 -0.715971 -1.351885 0.080994 18 1 0 -0.731369 -2.242224 -0.582546 19 1 0 -0.864255 -1.749658 1.116262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3839118 0.6913354 0.5708776 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 341.3526272168 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003268 0.000684 -0.000120 Ang= 0.38 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) = -0.782855557271E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9977 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 0.000657022 0.000121636 0.000212528 2 6 -0.000425478 0.000469799 0.000838768 3 6 0.000611228 0.000105020 -0.000790077 4 6 0.001284677 0.000514529 -0.000534101 5 6 -0.001064000 -0.000621957 0.000414430 6 6 0.000709328 0.000044254 0.000035186 7 1 0.000098226 0.000043026 -0.000107086 8 1 -0.000043342 0.000140264 -0.000129574 9 1 0.000042952 -0.000263260 -0.000185349 10 1 0.000126159 0.000016342 0.000020608 11 8 -0.000023006 0.000318246 0.000982970 12 16 0.001158037 -0.001287254 0.000913816 13 8 0.001126407 0.000947642 -0.000990798 14 6 -0.002557686 -0.000336195 0.000968507 15 1 0.000487634 0.000492970 -0.001295965 16 1 0.000115943 0.000218649 0.000031282 17 6 -0.002544556 -0.001841190 -0.002153614 18 1 -0.000096326 0.001208088 -0.000557221 19 1 0.000336782 -0.000290607 0.002325689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002557686 RMS 0.000907478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244117 RMS 0.000511765 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -3.50D-04 DEPred=-2.90D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.9008D+00 5.8496D-01 Trust test= 1.21D+00 RLast= 1.95D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.01760 0.01816 0.01837 0.02016 Eigenvalues --- 0.02026 0.02126 0.02144 0.02155 0.02216 Eigenvalues --- 0.02294 0.04769 0.06343 0.06971 0.07200 Eigenvalues --- 0.07632 0.08320 0.09840 0.10836 0.12031 Eigenvalues --- 0.15571 0.15987 0.16000 0.16005 0.16092 Eigenvalues --- 0.18195 0.21682 0.22002 0.22699 0.23943 Eigenvalues --- 0.24709 0.30691 0.31101 0.32377 0.33654 Eigenvalues --- 0.33662 0.33685 0.33718 0.36991 0.37239 Eigenvalues --- 0.38444 0.39539 0.40250 0.41178 0.42177 Eigenvalues --- 0.43052 0.46926 0.48527 0.48884 0.54957 Eigenvalues --- 0.64848 RFO step: Lambda=-1.02285342D-04 EMin= 5.93224056D-03 Quartic linear search produced a step of 0.41506. Iteration 1 RMS(Cart)= 0.01347972 RMS(Int)= 0.00011272 Iteration 2 RMS(Cart)= 0.00012200 RMS(Int)= 0.00005601 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63632 -0.00094 0.00083 -0.00221 -0.00137 2.63495 R2 2.64583 -0.00061 -0.00009 -0.00165 -0.00172 2.64410 R3 2.05815 -0.00007 0.00006 -0.00023 -0.00017 2.05797 R4 2.66208 -0.00059 0.00025 -0.00177 -0.00152 2.66055 R5 2.05707 -0.00007 0.00009 -0.00026 -0.00017 2.05690 R6 2.65742 -0.00002 0.00196 -0.00185 0.00013 2.65755 R7 2.81428 -0.00084 -0.00068 -0.00199 -0.00262 2.81166 R8 2.65069 0.00028 0.00025 0.00033 0.00058 2.65127 R9 2.84304 -0.00095 -0.00387 -0.00173 -0.00563 2.83741 R10 2.63735 -0.00100 0.00088 -0.00220 -0.00132 2.63603 R11 2.06028 -0.00032 -0.00024 -0.00094 -0.00118 2.05910 R12 2.05672 -0.00011 -0.00003 -0.00030 -0.00033 2.05640 R13 3.16395 0.00148 0.00830 0.00010 0.00838 3.17233 R14 2.70080 0.00110 0.00585 -0.00176 0.00402 2.70482 R15 2.76908 0.00175 0.00051 0.00266 0.00317 2.77225 R16 3.45578 0.00161 -0.00011 0.00589 0.00583 3.46161 R17 2.08926 0.00140 0.00033 0.00444 0.00477 2.09403 R18 2.09753 0.00011 0.00052 -0.00086 -0.00033 2.09720 R19 2.09855 -0.00125 -0.00109 -0.00357 -0.00466 2.09390 R20 2.11446 -0.00224 -0.00273 -0.00520 -0.00793 2.10653 A1 2.09596 0.00008 0.00025 -0.00030 -0.00005 2.09591 A2 2.09415 -0.00012 -0.00062 -0.00015 -0.00077 2.09338 A3 2.09307 0.00004 0.00037 0.00045 0.00082 2.09389 A4 2.10464 0.00032 -0.00009 0.00127 0.00118 2.10582 A5 2.08760 -0.00018 -0.00077 -0.00046 -0.00122 2.08638 A6 2.09093 -0.00013 0.00085 -0.00083 0.00003 2.09096 A7 2.07830 -0.00024 -0.00026 -0.00051 -0.00078 2.07752 A8 2.06228 -0.00035 0.00140 -0.00156 -0.00014 2.06214 A9 2.14164 0.00060 -0.00087 0.00235 0.00137 2.14301 A10 2.09400 -0.00026 0.00017 -0.00067 -0.00050 2.09350 A11 2.11035 0.00040 -0.00184 0.00147 -0.00057 2.10978 A12 2.07878 -0.00014 0.00167 -0.00083 0.00089 2.07966 A13 2.10322 0.00008 -0.00033 0.00069 0.00035 2.10357 A14 2.09115 -0.00002 0.00062 -0.00048 0.00014 2.09129 A15 2.08881 -0.00007 -0.00029 -0.00020 -0.00049 2.08832 A16 2.08989 0.00003 0.00027 -0.00037 -0.00010 2.08979 A17 2.09594 0.00005 0.00030 0.00041 0.00071 2.09665 A18 2.09735 -0.00008 -0.00057 -0.00004 -0.00061 2.09674 A19 2.05958 0.00039 -0.00952 0.00724 -0.00252 2.05706 A20 1.90491 0.00011 -0.00550 0.00131 -0.00411 1.90080 A21 1.77940 -0.00061 -0.00334 -0.00048 -0.00398 1.77541 A22 1.81357 0.00033 0.00219 -0.00035 0.00178 1.81534 A23 1.92323 -0.00038 -0.00676 -0.00022 -0.00723 1.91600 A24 1.96215 -0.00031 0.00556 -0.00659 -0.00106 1.96110 A25 1.96423 0.00041 0.00506 0.00257 0.00768 1.97190 A26 1.91473 0.00022 -0.00275 0.00287 0.00019 1.91492 A27 1.79135 0.00002 -0.00035 -0.00052 -0.00073 1.79062 A28 1.90040 0.00007 -0.00140 0.00261 0.00112 1.90153 A29 2.03174 -0.00014 -0.00086 -0.00095 -0.00186 2.02989 A30 1.93541 0.00005 0.00089 0.00067 0.00160 1.93701 A31 1.89325 0.00061 0.00093 0.00552 0.00642 1.89968 A32 1.85893 0.00016 0.00176 0.00138 0.00314 1.86207 A33 1.89477 -0.00055 -0.00183 -0.00541 -0.00721 1.88756 A34 1.84002 -0.00015 -0.00099 -0.00153 -0.00252 1.83750 D1 -0.00027 -0.00005 -0.00158 -0.00127 -0.00285 -0.00312 D2 -3.13626 -0.00002 -0.00139 0.00108 -0.00031 -3.13657 D3 3.13970 -0.00006 -0.00113 -0.00233 -0.00346 3.13624 D4 0.00371 -0.00003 -0.00094 0.00002 -0.00092 0.00279 D5 -0.01567 0.00006 0.00037 0.00233 0.00271 -0.01296 D6 3.13068 0.00002 0.00052 0.00161 0.00214 3.13282 D7 3.12754 0.00007 -0.00007 0.00340 0.00332 3.13087 D8 -0.00929 0.00004 0.00008 0.00268 0.00276 -0.00654 D9 0.02148 -0.00005 0.00076 -0.00252 -0.00177 0.01971 D10 -3.07434 -0.00026 -0.00477 -0.00935 -0.01412 -3.08845 D11 -3.12573 -0.00008 0.00057 -0.00488 -0.00432 -3.13005 D12 0.06164 -0.00029 -0.00497 -0.01170 -0.01667 0.04497 D13 -0.02684 0.00015 0.00123 0.00527 0.00651 -0.02033 D14 3.10275 0.00006 -0.00834 0.00289 -0.00540 3.09734 D15 3.06679 0.00034 0.00711 0.01231 0.01942 3.08621 D16 -0.08681 0.00025 -0.00246 0.00993 0.00750 -0.07931 D17 -2.78056 0.00014 0.01499 0.00412 0.01913 -2.76143 D18 -0.65216 0.00029 0.01745 0.00581 0.02327 -0.62889 D19 1.36058 0.00049 0.01729 0.00754 0.02487 1.38545 D20 0.40858 -0.00005 0.00921 -0.00288 0.00634 0.41492 D21 2.53698 0.00010 0.01167 -0.00119 0.01049 2.54747 D22 -1.73347 0.00030 0.01151 0.00054 0.01208 -1.72138 D23 0.01123 -0.00013 -0.00243 -0.00425 -0.00670 0.00454 D24 -3.13440 -0.00004 -0.00259 -0.00137 -0.00397 -3.13837 D25 -3.11857 -0.00005 0.00694 -0.00193 0.00502 -3.11355 D26 0.01899 0.00004 0.00678 0.00095 0.00775 0.02674 D27 -0.68419 -0.00002 -0.01396 -0.00343 -0.01736 -0.70155 D28 1.45756 -0.00024 -0.01848 -0.00452 -0.02307 1.43449 D29 -2.67201 -0.00006 -0.01238 -0.00416 -0.01646 -2.68846 D30 2.44550 -0.00011 -0.02343 -0.00579 -0.02919 2.41631 D31 -1.69594 -0.00032 -0.02795 -0.00688 -0.03490 -1.73084 D32 0.45768 -0.00015 -0.02185 -0.00652 -0.02829 0.42939 D33 0.01020 0.00002 0.00163 0.00043 0.00206 0.01225 D34 -3.13616 0.00006 0.00148 0.00115 0.00263 -3.13353 D35 -3.12736 -0.00006 0.00178 -0.00245 -0.00067 -3.12803 D36 0.00947 -0.00002 0.00163 -0.00173 -0.00010 0.00937 D37 1.15859 0.00041 -0.01560 0.01234 -0.00318 1.15541 D38 -0.75231 0.00027 -0.01458 0.01248 -0.00199 -0.75430 D39 1.13751 -0.00026 0.02234 -0.00831 0.01397 1.15148 D40 -1.03183 0.00025 0.02189 -0.00178 0.02009 -1.01174 D41 -3.05005 0.00006 0.02484 -0.00571 0.01910 -3.03096 D42 -0.01599 -0.00008 0.00058 -0.00817 -0.00754 -0.02352 D43 -2.18413 -0.00018 -0.00140 -0.00949 -0.01086 -2.19499 D44 2.12527 0.00017 -0.00028 -0.00589 -0.00614 2.11913 D45 -1.99585 -0.00010 0.00702 -0.00930 -0.00224 -1.99809 D46 2.11919 -0.00019 0.00503 -0.01062 -0.00557 2.11363 D47 0.14541 0.00016 0.00615 -0.00702 -0.00084 0.14456 Item Value Threshold Converged? Maximum Force 0.002244 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.051582 0.001800 NO RMS Displacement 0.013489 0.001200 NO Predicted change in Energy=-8.496141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010870 -0.678553 -0.583650 2 6 0 -0.686229 -1.050681 -0.809652 3 6 0 0.372702 -0.211988 -0.412846 4 6 0 0.077054 0.999041 0.238093 5 6 0 -1.258478 1.366573 0.460932 6 6 0 -2.300312 0.536799 0.046354 7 1 0 -2.821100 -1.333932 -0.899871 8 1 0 -0.471338 -1.995929 -1.304716 9 1 0 -1.485248 2.306785 0.962793 10 1 0 -3.334015 0.831664 0.215729 11 8 0 2.226082 1.111407 1.299569 12 16 0 3.094888 0.103213 0.276418 13 8 0 3.853487 0.927046 -0.671187 14 6 0 1.174849 1.897886 0.729424 15 1 0 1.583652 2.542126 -0.074160 16 1 0 0.862528 2.537888 1.580593 17 6 0 1.761658 -0.631171 -0.742738 18 1 0 1.872653 -1.731056 -0.667306 19 1 0 1.967083 -0.387733 -1.810990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394356 0.000000 3 C 2.434804 1.407905 0.000000 4 C 2.801608 2.425228 1.406314 0.000000 5 C 2.416564 2.790156 2.432302 1.402991 0.000000 6 C 1.399200 2.420352 2.813636 2.429465 1.394926 7 H 1.089032 2.155468 3.419989 3.890632 3.403866 8 H 2.150715 1.088467 2.165706 3.413332 3.878598 9 H 3.402941 3.879765 3.418857 2.162446 1.089627 10 H 2.161128 3.406670 3.901803 3.415245 2.157337 11 O 4.970134 4.195831 2.849344 2.399517 3.593130 12 S 5.236376 4.099740 2.825727 3.148222 4.536730 13 O 6.080813 4.953746 3.671512 3.885025 5.254242 14 C 4.302441 3.811353 2.529780 1.501493 2.505087 15 H 4.853137 4.312954 3.027581 2.179094 3.121850 16 H 4.825541 4.581456 3.431551 2.187995 2.669135 17 C 3.776178 2.484475 1.487865 2.541163 3.815891 18 H 4.024489 2.651613 2.149924 3.390775 4.546670 19 H 4.173134 2.912429 2.127849 3.113534 4.317808 6 7 8 9 10 6 C 0.000000 7 H 2.160138 0.000000 8 H 3.403710 2.474575 0.000000 9 H 2.153379 4.302190 4.968195 0.000000 10 H 1.088198 2.489468 4.301389 2.480328 0.000000 11 O 4.731698 6.024224 4.869693 3.913607 5.671653 12 S 5.417482 6.200642 4.429938 5.128790 6.470326 13 O 6.207769 7.050846 5.258255 5.751144 7.242644 14 C 3.794191 5.391368 4.691423 2.701439 4.661605 15 H 4.372760 5.925155 5.131393 3.247892 5.214706 16 H 4.044972 5.891757 5.537120 2.438675 4.731281 17 C 4.299584 4.638990 2.676687 4.699236 5.387432 18 H 4.802720 4.716260 2.443511 5.498808 5.869981 19 H 4.745013 4.965091 2.964541 5.183907 5.804839 11 12 13 14 15 11 O 0.000000 12 S 1.678725 0.000000 13 O 2.562482 1.467013 0.000000 14 C 1.431330 2.666949 3.174798 0.000000 15 H 2.084899 2.890508 2.849048 1.108113 0.000000 16 H 1.993264 3.551330 4.075679 1.109790 1.805061 17 C 2.724571 1.831803 2.609388 2.984583 3.247845 18 H 3.474638 2.397711 3.315000 3.950570 4.323821 19 H 3.462670 2.422859 2.566382 3.507905 3.427488 16 17 18 19 16 H 0.000000 17 C 4.031034 0.000000 18 H 4.929227 1.108042 0.000000 19 H 4.613256 1.114730 1.766761 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 3.028105 -0.885639 -0.063509 2 6 0 1.760532 -1.466505 -0.072523 3 6 0 0.605047 -0.669879 0.038997 4 6 0 0.745207 0.726075 0.135888 5 6 0 2.024226 1.302621 0.145132 6 6 0 3.162921 0.502137 0.053384 7 1 0 3.914256 -1.513340 -0.145476 8 1 0 1.666137 -2.547407 -0.159138 9 1 0 2.130503 2.384231 0.223322 10 1 0 4.152077 0.955469 0.068714 11 8 0 -1.463611 1.143424 -0.703534 12 16 0 -2.170673 -0.343921 -0.377977 13 8 0 -2.947006 -0.239907 0.862432 14 6 0 -0.460197 1.619062 0.199591 15 1 0 -0.880338 1.687838 1.222658 16 1 0 -0.260942 2.643519 -0.177794 17 6 0 -0.715832 -1.352627 0.092611 18 1 0 -0.725918 -2.248916 -0.558790 19 1 0 -0.880125 -1.738274 1.125523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3871154 0.6916583 0.5711674 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 341.4060024973 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000384 0.000509 0.000396 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783848141041E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 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 0.000102795 -0.000384260 -0.000183199 2 6 -0.000349248 -0.000157850 0.000032008 3 6 0.000327962 0.000104706 0.000143418 4 6 -0.000378012 -0.000210386 -0.000097679 5 6 -0.000479968 -0.000181967 0.000010576 6 6 0.000028502 0.000438401 0.000171517 7 1 -0.000049409 -0.000027553 -0.000031459 8 1 0.000041437 -0.000057202 -0.000095519 9 1 0.000058476 0.000037529 0.000035327 10 1 -0.000055599 -0.000011852 0.000060462 11 8 0.000700540 0.000186958 -0.000105852 12 16 0.000037440 0.000504943 0.001038926 13 8 0.000131972 -0.000184553 -0.000043456 14 6 0.000273833 0.000106502 0.000496465 15 1 0.000198285 0.000014279 -0.000252916 16 1 -0.000060309 0.000058262 -0.000187194 17 6 -0.000787695 -0.000465648 -0.001065291 18 1 0.000112915 0.000087262 -0.000135614 19 1 0.000146082 0.000142427 0.000209481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065291 RMS 0.000316049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952450 RMS 0.000180577 Search for a local minimum. Step number 13 out of a maximum of 111 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 11 12 13 DE= -9.93D-05 DEPred=-8.50D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 2.9008D+00 2.8150D-01 Trust test= 1.17D+00 RLast= 9.38D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00541 0.01561 0.01820 0.01847 0.02008 Eigenvalues --- 0.02033 0.02098 0.02135 0.02154 0.02206 Eigenvalues --- 0.02307 0.04824 0.06356 0.06921 0.07215 Eigenvalues --- 0.07725 0.08338 0.09966 0.10707 0.11951 Eigenvalues --- 0.15574 0.15995 0.16000 0.16006 0.16116 Eigenvalues --- 0.18367 0.21706 0.22003 0.22684 0.23880 Eigenvalues --- 0.24739 0.29704 0.32257 0.32331 0.33652 Eigenvalues --- 0.33672 0.33685 0.33845 0.37211 0.37277 Eigenvalues --- 0.38772 0.39506 0.40059 0.41358 0.42185 Eigenvalues --- 0.43507 0.47468 0.48486 0.48941 0.57054 Eigenvalues --- 0.65720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.63750694D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21475 -0.21475 Iteration 1 RMS(Cart)= 0.00863607 RMS(Int)= 0.00003691 Iteration 2 RMS(Cart)= 0.00004452 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 0.00000 -0.00029 0.00005 -0.00024 2.63471 R2 2.64410 0.00044 -0.00037 0.00138 0.00101 2.64511 R3 2.05797 0.00006 -0.00004 0.00024 0.00020 2.05818 R4 2.66055 0.00040 -0.00033 0.00123 0.00090 2.66146 R5 2.05690 0.00010 -0.00004 0.00039 0.00036 2.05726 R6 2.65755 0.00016 0.00003 0.00036 0.00038 2.65793 R7 2.81166 0.00009 -0.00056 -0.00012 -0.00068 2.81097 R8 2.65127 0.00035 0.00012 0.00100 0.00112 2.65239 R9 2.83741 0.00080 -0.00121 0.00136 0.00015 2.83756 R10 2.63603 -0.00006 -0.00028 -0.00014 -0.00043 2.63560 R11 2.05910 0.00004 -0.00025 0.00009 -0.00016 2.05894 R12 2.05640 0.00006 -0.00007 0.00021 0.00014 2.05654 R13 3.17233 -0.00039 0.00180 -0.00070 0.00110 3.17343 R14 2.70482 0.00017 0.00086 0.00243 0.00329 2.70811 R15 2.77225 -0.00001 0.00068 -0.00015 0.00053 2.77278 R16 3.46161 0.00095 0.00125 0.00353 0.00478 3.46639 R17 2.09403 0.00026 0.00102 0.00058 0.00161 2.09564 R18 2.09720 -0.00009 -0.00007 0.00009 0.00002 2.09722 R19 2.09390 -0.00008 -0.00100 -0.00022 -0.00122 2.09268 R20 2.10653 -0.00014 -0.00170 -0.00081 -0.00251 2.10402 A1 2.09591 -0.00004 -0.00001 -0.00019 -0.00020 2.09572 A2 2.09338 0.00002 -0.00017 0.00010 -0.00006 2.09332 A3 2.09389 0.00001 0.00018 0.00008 0.00026 2.09415 A4 2.10582 0.00003 0.00025 0.00007 0.00032 2.10614 A5 2.08638 0.00001 -0.00026 0.00010 -0.00016 2.08622 A6 2.09096 -0.00004 0.00001 -0.00017 -0.00017 2.09079 A7 2.07752 -0.00001 -0.00017 0.00009 -0.00008 2.07744 A8 2.06214 0.00000 -0.00003 0.00058 0.00056 2.06271 A9 2.14301 0.00000 0.00029 -0.00064 -0.00038 2.14263 A10 2.09350 -0.00007 -0.00011 -0.00023 -0.00033 2.09317 A11 2.10978 -0.00013 -0.00012 -0.00102 -0.00117 2.10861 A12 2.07966 0.00020 0.00019 0.00127 0.00148 2.08114 A13 2.10357 0.00007 0.00007 0.00022 0.00029 2.10386 A14 2.09129 -0.00011 0.00003 -0.00068 -0.00065 2.09064 A15 2.08832 0.00003 -0.00010 0.00046 0.00036 2.08868 A16 2.08979 0.00001 -0.00002 0.00009 0.00007 2.08986 A17 2.09665 -0.00001 0.00015 -0.00003 0.00012 2.09676 A18 2.09674 0.00000 -0.00013 -0.00006 -0.00019 2.09655 A19 2.05706 -0.00013 -0.00054 -0.00150 -0.00206 2.05500 A20 1.90080 0.00002 -0.00088 0.00037 -0.00050 1.90030 A21 1.77541 0.00025 -0.00086 0.00200 0.00112 1.77653 A22 1.81534 -0.00019 0.00038 -0.00127 -0.00089 1.81446 A23 1.91600 0.00021 -0.00155 0.00013 -0.00145 1.91455 A24 1.96110 -0.00012 -0.00023 0.00172 0.00148 1.96258 A25 1.97190 -0.00002 0.00165 0.00059 0.00225 1.97415 A26 1.91492 -0.00006 0.00004 -0.00291 -0.00286 1.91206 A27 1.79062 -0.00004 -0.00016 0.00050 0.00036 1.79098 A28 1.90153 0.00004 0.00024 -0.00030 -0.00007 1.90146 A29 2.02989 -0.00013 -0.00040 -0.00102 -0.00143 2.02845 A30 1.93701 0.00003 0.00034 0.00046 0.00080 1.93781 A31 1.89968 0.00026 0.00138 0.00265 0.00403 1.90370 A32 1.86207 0.00000 0.00067 -0.00065 0.00003 1.86210 A33 1.88756 -0.00014 -0.00155 -0.00161 -0.00316 1.88440 A34 1.83750 -0.00002 -0.00054 0.00018 -0.00037 1.83713 D1 -0.00312 0.00001 -0.00061 0.00016 -0.00045 -0.00357 D2 -3.13657 0.00003 -0.00007 0.00052 0.00046 -3.13611 D3 3.13624 0.00000 -0.00074 0.00013 -0.00062 3.13562 D4 0.00279 0.00002 -0.00020 0.00049 0.00029 0.00308 D5 -0.01296 0.00001 0.00058 0.00145 0.00203 -0.01093 D6 3.13282 0.00002 0.00046 0.00159 0.00205 3.13487 D7 3.13087 0.00002 0.00071 0.00149 0.00220 3.13307 D8 -0.00654 0.00003 0.00059 0.00163 0.00222 -0.00432 D9 0.01971 -0.00002 -0.00038 -0.00200 -0.00238 0.01733 D10 -3.08845 0.00000 -0.00303 -0.00287 -0.00590 -3.09435 D11 -3.13005 -0.00004 -0.00093 -0.00236 -0.00329 -3.13333 D12 0.04497 -0.00002 -0.00358 -0.00323 -0.00681 0.03816 D13 -0.02033 0.00001 0.00140 0.00223 0.00363 -0.01669 D14 3.09734 0.00006 -0.00116 0.00365 0.00249 3.09983 D15 3.08621 -0.00001 0.00417 0.00317 0.00734 3.09355 D16 -0.07931 0.00004 0.00161 0.00459 0.00620 -0.07311 D17 -2.76143 0.00005 0.00411 0.00598 0.01008 -2.75135 D18 -0.62889 -0.00003 0.00500 0.00469 0.00969 -0.61920 D19 1.38545 0.00013 0.00534 0.00672 0.01207 1.39752 D20 0.41492 0.00007 0.00136 0.00506 0.00641 0.42134 D21 2.54747 -0.00001 0.00225 0.00377 0.00602 2.55349 D22 -1.72138 0.00014 0.00260 0.00580 0.00840 -1.71298 D23 0.00454 0.00002 -0.00144 -0.00065 -0.00209 0.00244 D24 -3.13837 0.00000 -0.00085 -0.00122 -0.00207 -3.14044 D25 -3.11355 -0.00003 0.00108 -0.00201 -0.00093 -3.11448 D26 0.02674 -0.00005 0.00166 -0.00258 -0.00091 0.02583 D27 -0.70155 -0.00017 -0.00373 -0.00880 -0.01252 -0.71407 D28 1.43449 -0.00018 -0.00495 -0.01125 -0.01621 1.41828 D29 -2.68846 -0.00024 -0.00353 -0.00984 -0.01337 -2.70183 D30 2.41631 -0.00011 -0.00627 -0.00741 -0.01368 2.40263 D31 -1.73084 -0.00012 -0.00749 -0.00987 -0.01737 -1.74821 D32 0.42939 -0.00019 -0.00607 -0.00846 -0.01453 0.41487 D33 0.01225 -0.00003 0.00044 -0.00120 -0.00076 0.01149 D34 -3.13353 -0.00004 0.00056 -0.00134 -0.00078 -3.13431 D35 -3.12803 -0.00001 -0.00014 -0.00064 -0.00078 -3.12881 D36 0.00937 -0.00002 -0.00002 -0.00078 -0.00080 0.00858 D37 1.15541 0.00019 -0.00068 0.00755 0.00687 1.16227 D38 -0.75430 0.00029 -0.00043 0.00796 0.00754 -0.74677 D39 1.15148 -0.00010 0.00300 0.00050 0.00349 1.15497 D40 -1.01174 -0.00005 0.00431 0.00022 0.00453 -1.00722 D41 -3.03096 -0.00005 0.00410 0.00153 0.00562 -3.02533 D42 -0.02352 -0.00019 -0.00162 -0.00942 -0.01104 -0.03456 D43 -2.19499 -0.00014 -0.00233 -0.00878 -0.01111 -2.20611 D44 2.11913 -0.00006 -0.00132 -0.00793 -0.00925 2.10988 D45 -1.99809 -0.00024 -0.00048 -0.01012 -0.01060 -2.00869 D46 2.11363 -0.00019 -0.00120 -0.00948 -0.01068 2.10295 D47 0.14456 -0.00011 -0.00018 -0.00863 -0.00881 0.13575 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.030828 0.001800 NO RMS Displacement 0.008637 0.001200 NO Predicted change in Energy=-2.042641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012227 -0.680181 -0.582228 2 6 0 -0.687669 -1.049223 -0.812943 3 6 0 0.371483 -0.209565 -0.417071 4 6 0 0.075604 1.000863 0.235317 5 6 0 -1.260557 1.364594 0.464287 6 6 0 -2.301953 0.533296 0.052428 7 1 0 -2.822188 -1.336116 -0.898363 8 1 0 -0.472589 -1.992608 -1.311877 9 1 0 -1.487084 2.303289 0.968905 10 1 0 -3.335639 0.825224 0.227383 11 8 0 2.221770 1.113735 1.303076 12 16 0 3.091420 0.097908 0.287262 13 8 0 3.863404 0.916059 -0.654874 14 6 0 1.174535 1.900871 0.722204 15 1 0 1.591768 2.535178 -0.086110 16 1 0 0.863401 2.550998 1.566117 17 6 0 1.760534 -0.628685 -0.745010 18 1 0 1.870171 -1.728564 -0.677348 19 1 0 1.974863 -0.377686 -1.808365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394229 0.000000 3 C 2.435330 1.408383 0.000000 4 C 2.802379 2.425755 1.406517 0.000000 5 C 2.416880 2.790346 2.432760 1.403586 0.000000 6 C 1.399734 2.420567 2.814166 2.429988 1.394700 7 H 1.089141 2.155406 3.420569 3.891516 3.404312 8 H 2.150660 1.088655 2.166189 3.413970 3.878976 9 H 3.403364 3.879869 3.419011 2.162512 1.089542 10 H 2.161744 3.406989 3.902418 3.415771 2.157083 11 O 4.969833 4.197709 2.851945 2.399767 3.590696 12 S 5.235327 4.099741 2.826426 3.148519 4.536026 13 O 6.089031 4.959797 3.676559 3.891922 5.263903 14 C 4.303351 3.811500 2.529186 1.501574 2.506749 15 H 4.855249 4.309530 3.021960 2.180869 3.131926 16 H 4.829611 4.585557 3.434490 2.189651 2.670727 17 C 3.776622 2.484988 1.487504 2.540759 3.816091 18 H 4.022583 2.649988 2.149690 3.391637 4.546693 19 H 4.182321 2.920771 2.129505 3.111948 4.320698 6 7 8 9 10 6 C 0.000000 7 H 2.160867 0.000000 8 H 3.404128 2.474387 0.000000 9 H 2.153327 4.302843 4.968490 0.000000 10 H 1.088274 2.490447 4.301925 2.480260 0.000000 11 O 4.729175 6.024086 4.873081 3.909259 5.667905 12 S 5.416011 6.199426 4.430537 5.127479 6.468359 13 O 6.217588 7.058945 5.262398 5.760971 7.253471 14 C 3.795369 5.392412 4.691447 2.703150 4.662996 15 H 4.380386 5.927029 5.124931 3.262845 5.225089 16 H 4.047448 5.896344 5.541847 2.437786 4.733122 17 C 4.299989 4.639538 2.677398 4.699042 5.387985 18 H 4.801583 4.713926 2.441490 5.498832 5.868631 19 H 4.752220 4.975780 2.973970 5.185165 5.813149 11 12 13 14 15 11 O 0.000000 12 S 1.679308 0.000000 13 O 2.562733 1.467293 0.000000 14 C 1.433072 2.667264 3.177454 0.000000 15 H 2.085004 2.885940 2.846993 1.108964 0.000000 16 H 1.995014 3.552068 4.075026 1.109801 1.805719 17 C 2.728264 1.834334 2.610828 2.982409 3.236149 18 H 3.482006 2.399566 3.311723 3.951639 4.313532 19 H 3.459243 2.421681 2.563377 3.498017 3.405539 16 17 18 19 16 H 0.000000 17 C 4.031940 0.000000 18 H 4.935724 1.107398 0.000000 19 H 4.604309 1.113401 1.764945 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 3.028848 -0.886188 -0.066714 2 6 0 1.761414 -1.467121 -0.068310 3 6 0 0.605729 -0.670360 0.046177 4 6 0 0.746042 0.725900 0.141364 5 6 0 2.025613 1.302747 0.141592 6 6 0 3.163826 0.502530 0.045093 7 1 0 3.914744 -1.514221 -0.150325 8 1 0 1.666908 -2.548544 -0.150555 9 1 0 2.131594 2.384530 0.216522 10 1 0 4.152869 0.956485 0.052745 11 8 0 -1.461602 1.147063 -0.699950 12 16 0 -2.168565 -0.342995 -0.383711 13 8 0 -2.956242 -0.242486 0.850149 14 6 0 -0.460359 1.617217 0.211182 15 1 0 -0.886208 1.674109 1.233540 16 1 0 -0.263474 2.646230 -0.154913 17 6 0 -0.715200 -1.352205 0.100032 18 1 0 -0.724276 -2.252444 -0.544808 19 1 0 -0.887833 -1.729948 1.133071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3885503 0.6911059 0.5706308 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 341.3422085191 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000410 0.000262 0.000030 Ang= -0.06 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) = -0.784159571261E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9977 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 0.000133325 -0.000076675 -0.000072555 2 6 -0.000169995 -0.000000386 0.000003204 3 6 -0.000040768 0.000099217 0.000324059 4 6 -0.000494119 -0.000266272 -0.000080206 5 6 0.000061595 -0.000219425 -0.000081796 6 6 0.000089989 0.000147678 0.000022418 7 1 -0.000018532 0.000037996 0.000035798 8 1 0.000054793 0.000007116 0.000008240 9 1 0.000040365 0.000070692 0.000044709 10 1 -0.000020233 -0.000054818 0.000013416 11 8 0.000052180 0.000356969 -0.000730209 12 16 -0.000343813 0.000530498 0.000891569 13 8 -0.000093944 -0.000392814 0.000126734 14 6 0.001043271 -0.000155666 0.000531826 15 1 -0.000177568 -0.000177160 0.000019596 16 1 -0.000080142 -0.000129605 -0.000308310 17 6 -0.000164265 0.000089439 -0.000325004 18 1 0.000145929 -0.000152432 -0.000057444 19 1 -0.000018067 0.000285648 -0.000366044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043271 RMS 0.000284752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689164 RMS 0.000157826 Search for a local minimum. Step number 14 out of a maximum of 111 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 11 12 13 14 DE= -3.11D-05 DEPred=-2.04D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-02 DXNew= 2.9008D+00 1.6265D-01 Trust test= 1.52D+00 RLast= 5.42D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00318 0.00995 0.01837 0.01856 0.01982 Eigenvalues --- 0.02033 0.02038 0.02132 0.02153 0.02202 Eigenvalues --- 0.02302 0.04725 0.06360 0.07198 0.07483 Eigenvalues --- 0.08129 0.08485 0.10217 0.10822 0.12383 Eigenvalues --- 0.15649 0.16000 0.16004 0.16064 0.16124 Eigenvalues --- 0.18323 0.21713 0.22008 0.22736 0.23814 Eigenvalues --- 0.24694 0.30287 0.32218 0.33013 0.33661 Eigenvalues --- 0.33685 0.33769 0.33926 0.37085 0.37242 Eigenvalues --- 0.38320 0.39638 0.40860 0.41417 0.42807 Eigenvalues --- 0.44258 0.47090 0.48531 0.51271 0.57572 Eigenvalues --- 0.73790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-7.68044662D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89139 -0.75612 -0.13527 Iteration 1 RMS(Cart)= 0.01807838 RMS(Int)= 0.00016420 Iteration 2 RMS(Cart)= 0.00020123 RMS(Int)= 0.00003908 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63471 -0.00011 -0.00040 -0.00040 -0.00079 2.63392 R2 2.64511 0.00003 0.00067 0.00029 0.00097 2.64609 R3 2.05818 -0.00002 0.00016 -0.00008 0.00008 2.05826 R4 2.66146 0.00001 0.00060 0.00028 0.00087 2.66233 R5 2.05726 0.00000 0.00029 0.00008 0.00038 2.05764 R6 2.65793 -0.00027 0.00036 -0.00074 -0.00042 2.65752 R7 2.81097 0.00002 -0.00096 -0.00052 -0.00148 2.80950 R8 2.65239 -0.00019 0.00108 -0.00026 0.00081 2.65320 R9 2.83756 0.00031 -0.00063 0.00007 -0.00057 2.83699 R10 2.63560 -0.00010 -0.00056 -0.00039 -0.00094 2.63467 R11 2.05894 0.00007 -0.00030 0.00019 -0.00011 2.05882 R12 2.05654 0.00001 0.00008 0.00001 0.00009 2.05663 R13 3.17343 -0.00069 0.00212 0.00004 0.00216 3.17559 R14 2.70811 -0.00067 0.00348 -0.00239 0.00110 2.70922 R15 2.77278 -0.00035 0.00090 -0.00036 0.00055 2.77333 R16 3.46639 0.00028 0.00505 0.00263 0.00768 3.47407 R17 2.09564 -0.00018 0.00208 0.00039 0.00247 2.09811 R18 2.09722 -0.00029 -0.00003 -0.00107 -0.00110 2.09612 R19 2.09268 0.00016 -0.00171 -0.00039 -0.00210 2.09058 R20 2.10402 0.00041 -0.00331 -0.00022 -0.00353 2.10049 A1 2.09572 -0.00002 -0.00018 0.00007 -0.00011 2.09561 A2 2.09332 0.00006 -0.00016 0.00032 0.00016 2.09348 A3 2.09415 -0.00004 0.00034 -0.00039 -0.00005 2.09410 A4 2.10614 -0.00005 0.00044 -0.00025 0.00017 2.10631 A5 2.08622 0.00008 -0.00031 0.00052 0.00023 2.08645 A6 2.09079 -0.00003 -0.00014 -0.00027 -0.00040 2.09039 A7 2.07744 0.00003 -0.00018 0.00002 -0.00016 2.07728 A8 2.06271 0.00003 0.00048 0.00094 0.00152 2.06422 A9 2.14263 -0.00006 -0.00015 -0.00096 -0.00124 2.14140 A10 2.09317 0.00005 -0.00036 0.00042 0.00007 2.09324 A11 2.10861 -0.00011 -0.00112 -0.00158 -0.00283 2.10578 A12 2.08114 0.00005 0.00144 0.00120 0.00274 2.08388 A13 2.10386 0.00000 0.00031 -0.00028 -0.00001 2.10386 A14 2.09064 -0.00006 -0.00056 -0.00033 -0.00088 2.08976 A15 2.08868 0.00006 0.00026 0.00061 0.00088 2.08957 A16 2.08986 -0.00001 0.00005 0.00008 0.00012 2.08999 A17 2.09676 -0.00004 0.00020 -0.00039 -0.00019 2.09658 A18 2.09655 0.00006 -0.00025 0.00031 0.00006 2.09662 A19 2.05500 0.00000 -0.00218 0.00067 -0.00159 2.05340 A20 1.90030 -0.00001 -0.00101 0.00032 -0.00066 1.89964 A21 1.77653 0.00018 0.00046 0.00096 0.00125 1.77778 A22 1.81446 -0.00025 -0.00055 -0.00236 -0.00290 1.81156 A23 1.91455 0.00019 -0.00227 -0.00111 -0.00350 1.91105 A24 1.96258 -0.00022 0.00118 -0.00279 -0.00162 1.96096 A25 1.97415 -0.00014 0.00304 -0.00071 0.00239 1.97655 A26 1.91206 0.00011 -0.00253 0.00260 0.00012 1.91217 A27 1.79098 0.00000 0.00022 0.00175 0.00201 1.79299 A28 1.90146 0.00008 0.00009 0.00080 0.00088 1.90234 A29 2.02845 -0.00017 -0.00153 -0.00183 -0.00348 2.02498 A30 1.93781 0.00002 0.00093 0.00073 0.00168 1.93949 A31 1.90370 0.00009 0.00446 0.00197 0.00645 1.91016 A32 1.86210 -0.00003 0.00045 -0.00130 -0.00079 1.86131 A33 1.88440 0.00009 -0.00379 0.00001 -0.00375 1.88065 A34 1.83713 0.00002 -0.00067 0.00058 -0.00012 1.83702 D1 -0.00357 0.00001 -0.00079 0.00024 -0.00054 -0.00411 D2 -3.13611 0.00001 0.00037 -0.00033 0.00004 -3.13607 D3 3.13562 0.00001 -0.00102 0.00079 -0.00024 3.13539 D4 0.00308 0.00001 0.00013 0.00021 0.00034 0.00343 D5 -0.01093 0.00000 0.00218 0.00139 0.00357 -0.00736 D6 3.13487 0.00001 0.00212 0.00163 0.00374 3.13861 D7 3.13307 -0.00001 0.00241 0.00085 0.00326 3.13633 D8 -0.00432 0.00001 0.00235 0.00108 0.00343 -0.00088 D9 0.01733 0.00000 -0.00236 -0.00236 -0.00472 0.01262 D10 -3.09435 0.00003 -0.00717 -0.00236 -0.00952 -3.10387 D11 -3.13333 0.00000 -0.00352 -0.00178 -0.00529 -3.13863 D12 0.03816 0.00003 -0.00833 -0.00178 -0.01010 0.02806 D13 -0.01669 -0.00001 0.00412 0.00285 0.00696 -0.00974 D14 3.09983 0.00004 0.00149 0.00485 0.00632 3.10616 D15 3.09355 -0.00005 0.00917 0.00288 0.01204 3.10559 D16 -0.07311 0.00001 0.00654 0.00488 0.01140 -0.06171 D17 -2.75135 0.00009 0.01157 0.01078 0.02231 -2.72904 D18 -0.61920 -0.00006 0.01178 0.00822 0.01998 -0.59922 D19 1.39752 0.00003 0.01412 0.01050 0.02464 1.42216 D20 0.42134 0.00012 0.00657 0.01076 0.01730 0.43863 D21 2.55349 -0.00003 0.00679 0.00821 0.01496 2.56845 D22 -1.71298 0.00006 0.00912 0.01049 0.01963 -1.69335 D23 0.00244 0.00002 -0.00277 -0.00126 -0.00403 -0.00158 D24 -3.14044 0.00001 -0.00238 -0.00111 -0.00350 3.13925 D25 -3.11448 -0.00003 -0.00015 -0.00319 -0.00332 -3.11780 D26 0.02583 -0.00004 0.00024 -0.00304 -0.00279 0.02303 D27 -0.71407 -0.00017 -0.01351 -0.01219 -0.02570 -0.73977 D28 1.41828 -0.00003 -0.01757 -0.01156 -0.02915 1.38914 D29 -2.70183 -0.00021 -0.01414 -0.01325 -0.02738 -2.72921 D30 2.40263 -0.00011 -0.01615 -0.01022 -0.02637 2.37625 D31 -1.74821 0.00002 -0.02020 -0.00958 -0.02981 -1.77802 D32 0.41487 -0.00015 -0.01678 -0.01127 -0.02804 0.38682 D33 0.01149 -0.00001 -0.00040 -0.00088 -0.00128 0.01021 D34 -3.13431 -0.00003 -0.00034 -0.00112 -0.00146 -3.13577 D35 -3.12881 0.00000 -0.00079 -0.00103 -0.00181 -3.13062 D36 0.00858 -0.00002 -0.00072 -0.00127 -0.00199 0.00659 D37 1.16227 0.00005 0.00569 0.01012 0.01580 1.17808 D38 -0.74677 0.00026 0.00645 0.01222 0.01870 -0.72807 D39 1.15497 -0.00003 0.00500 0.00136 0.00629 1.16126 D40 -1.00722 0.00004 0.00675 0.00386 0.01058 -0.99664 D41 -3.02533 -0.00010 0.00759 0.00097 0.00852 -3.01681 D42 -0.03456 -0.00029 -0.01086 -0.01743 -0.02829 -0.06285 D43 -2.20611 -0.00018 -0.01138 -0.01606 -0.02744 -2.23355 D44 2.10988 -0.00023 -0.00908 -0.01611 -0.02521 2.08466 D45 -2.00869 -0.00026 -0.00975 -0.01733 -0.02706 -2.03575 D46 2.10295 -0.00015 -0.01027 -0.01596 -0.02622 2.07673 D47 0.13575 -0.00020 -0.00797 -0.01602 -0.02399 0.11176 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.067073 0.001800 NO RMS Displacement 0.018095 0.001200 NO Predicted change in Energy=-3.284879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013808 -0.682733 -0.578864 2 6 0 -0.689748 -1.046139 -0.818682 3 6 0 0.369341 -0.204943 -0.424276 4 6 0 0.072937 1.003680 0.230739 5 6 0 -1.263422 1.360678 0.471471 6 6 0 -2.303901 0.526686 0.064448 7 1 0 -2.823523 -1.339492 -0.894062 8 1 0 -0.474097 -1.986109 -1.324205 9 1 0 -1.489270 2.296734 0.981140 10 1 0 -3.337520 0.812635 0.249675 11 8 0 2.210988 1.119216 1.308293 12 16 0 3.082928 0.085416 0.310854 13 8 0 3.884790 0.888833 -0.619380 14 6 0 1.174073 1.905997 0.707334 15 1 0 1.601540 2.520160 -0.112896 16 1 0 0.863950 2.575384 1.535654 17 6 0 1.758670 -0.622026 -0.750077 18 1 0 1.866722 -1.721912 -0.700649 19 1 0 1.988395 -0.352679 -1.803728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393812 0.000000 3 C 2.435483 1.408842 0.000000 4 C 2.802490 2.425847 1.406297 0.000000 5 C 2.416984 2.790406 2.432992 1.404014 0.000000 6 C 1.400249 2.420575 2.814312 2.429925 1.394205 7 H 1.089183 2.155164 3.420859 3.891672 3.404337 8 H 2.150589 1.088854 2.166521 3.414079 3.879236 9 H 3.403818 3.879871 3.418775 2.162309 1.089482 10 H 2.162132 3.406923 3.902626 3.415856 2.156716 11 O 4.965610 4.198459 2.854270 2.397026 3.581913 12 S 5.230523 4.097482 2.826355 3.147964 4.532423 13 O 6.104500 4.970940 3.686841 3.907188 5.283625 14 C 4.303302 3.810205 2.526698 1.501273 2.508862 15 H 4.852463 4.297282 3.006903 2.180465 3.145456 16 H 4.834046 4.590459 3.437468 2.190607 2.670901 17 C 3.776849 2.485826 1.486721 2.539019 3.815277 18 H 4.019109 2.646912 2.149355 3.393229 4.546871 19 H 4.198435 2.936606 2.132147 3.106082 4.322781 6 7 8 9 10 6 C 0.000000 7 H 2.161335 0.000000 8 H 3.404508 2.474457 0.000000 9 H 2.153374 4.303342 4.968696 0.000000 10 H 1.088322 2.490778 4.302238 2.480649 0.000000 11 O 4.720431 6.020126 4.876759 3.896856 5.656908 12 S 5.410487 6.194219 4.429116 5.122910 6.461791 13 O 6.236880 7.074062 5.268963 5.781382 7.274808 14 C 3.796328 5.392443 4.689574 2.705743 4.664693 15 H 4.388378 5.923540 5.107055 3.286327 5.238456 16 H 4.049308 5.901460 5.547647 2.433675 4.734277 17 C 4.299706 4.640257 2.678730 4.697381 5.387848 18 H 4.799548 4.709783 2.436813 5.499147 5.866104 19 H 4.763105 4.995583 2.993644 5.183535 5.825786 11 12 13 14 15 11 O 0.000000 12 S 1.680448 0.000000 13 O 2.563321 1.467582 0.000000 14 C 1.433655 2.667478 3.184773 0.000000 15 H 2.086588 2.881328 2.851489 1.110271 0.000000 16 H 1.996654 3.553018 4.076040 1.109220 1.806877 17 C 2.733753 1.838398 2.611545 2.976021 3.209989 18 H 3.496623 2.401818 3.300786 3.952708 4.290798 19 H 3.449739 2.421030 2.557410 3.474215 3.355857 16 17 18 19 16 H 0.000000 17 C 4.030946 0.000000 18 H 4.947055 1.106285 0.000000 19 H 4.581419 1.111532 1.762494 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 3.028565 -0.888032 -0.073452 2 6 0 1.761509 -1.468637 -0.060171 3 6 0 0.606447 -0.671005 0.060043 4 6 0 0.747999 0.725161 0.151439 5 6 0 2.027813 1.302244 0.133915 6 6 0 3.164508 0.501885 0.028283 7 1 0 3.913775 -1.516555 -0.161103 8 1 0 1.665952 -2.550733 -0.134598 9 1 0 2.133605 2.384393 0.202708 10 1 0 4.153543 0.955974 0.020800 11 8 0 -1.455038 1.155226 -0.689636 12 16 0 -2.163174 -0.340192 -0.396075 13 8 0 -2.975890 -0.248724 0.822500 14 6 0 -0.459667 1.613067 0.235018 15 1 0 -0.889738 1.645800 1.258086 16 1 0 -0.265477 2.649774 -0.108347 17 6 0 -0.715100 -1.349643 0.117538 18 1 0 -0.723809 -2.259455 -0.511773 19 1 0 -0.902096 -1.708383 1.152835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3932942 0.6905378 0.5699634 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 341.3010345832 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000931 0.000557 0.000255 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784592777202E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9977 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 -0.000013721 0.000163611 0.000026591 2 6 0.000174575 -0.000025266 -0.000078012 3 6 -0.000473913 -0.000226316 0.000358285 4 6 -0.000849178 -0.000260054 -0.000088405 5 6 0.000556189 -0.000030603 -0.000143722 6 6 -0.000060481 -0.000146593 -0.000098987 7 1 -0.000016228 0.000062197 0.000075083 8 1 0.000050073 0.000053666 0.000116922 9 1 -0.000008911 0.000092637 0.000062051 10 1 -0.000011638 -0.000062805 -0.000040771 11 8 0.000179669 0.000165445 -0.001192456 12 16 -0.001035957 0.000669536 0.000499501 13 8 -0.000294667 -0.000639438 0.000383700 14 6 0.001426376 -0.000058743 0.000018178 15 1 -0.000391310 -0.000357696 0.000605690 16 1 -0.000061252 -0.000118829 -0.000210165 17 6 0.000878715 0.000808839 0.000873582 18 1 0.000170793 -0.000598641 -0.000037146 19 1 -0.000219134 0.000509054 -0.001129919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426376 RMS 0.000468006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149147 RMS 0.000264472 Search for a local minimum. Step number 15 out of a maximum of 111 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 11 12 13 14 15 DE= -4.33D-05 DEPred=-3.28D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.9008D+00 3.4194D-01 Trust test= 1.32D+00 RLast= 1.14D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00201 0.00818 0.01842 0.01869 0.02013 Eigenvalues --- 0.02027 0.02069 0.02134 0.02153 0.02205 Eigenvalues --- 0.02296 0.04715 0.06374 0.07203 0.07465 Eigenvalues --- 0.07800 0.08415 0.10138 0.11093 0.12652 Eigenvalues --- 0.15650 0.16000 0.16000 0.16037 0.16089 Eigenvalues --- 0.18395 0.21846 0.22009 0.22765 0.23857 Eigenvalues --- 0.24709 0.30614 0.31904 0.33627 0.33663 Eigenvalues --- 0.33685 0.33788 0.35661 0.36772 0.37239 Eigenvalues --- 0.38319 0.39703 0.41251 0.41611 0.42864 Eigenvalues --- 0.43965 0.47192 0.48539 0.52809 0.58230 Eigenvalues --- 0.74066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.26239022D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.30276 -1.46752 -0.17992 0.34468 Iteration 1 RMS(Cart)= 0.02679517 RMS(Int)= 0.00040988 Iteration 2 RMS(Cart)= 0.00048627 RMS(Int)= 0.00011237 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63392 0.00004 -0.00052 -0.00068 -0.00117 2.63275 R2 2.64609 -0.00016 0.00170 -0.00055 0.00120 2.64728 R3 2.05826 -0.00005 0.00013 -0.00016 -0.00003 2.05822 R4 2.66233 -0.00024 0.00151 -0.00092 0.00055 2.66288 R5 2.05764 -0.00009 0.00049 -0.00036 0.00013 2.05777 R6 2.65752 -0.00028 -0.00065 -0.00037 -0.00109 2.65643 R7 2.80950 0.00018 -0.00091 -0.00078 -0.00171 2.80778 R8 2.65320 -0.00047 0.00067 -0.00031 0.00034 2.65354 R9 2.83699 0.00036 0.00117 0.00030 0.00149 2.83848 R10 2.63467 0.00012 -0.00069 -0.00054 -0.00121 2.63346 R11 2.05882 0.00011 0.00029 -0.00010 0.00018 2.05900 R12 2.05663 -0.00001 0.00021 -0.00015 0.00006 2.05669 R13 3.17559 -0.00114 -0.00026 -0.00157 -0.00184 3.17375 R14 2.70922 -0.00085 -0.00049 0.00062 0.00024 2.70946 R15 2.77333 -0.00075 -0.00047 -0.00007 -0.00054 2.77279 R16 3.47407 -0.00056 0.00721 0.00159 0.00873 3.48280 R17 2.09811 -0.00080 0.00131 -0.00073 0.00058 2.09868 R18 2.09612 -0.00021 -0.00132 0.00000 -0.00132 2.09480 R19 2.09058 0.00061 -0.00094 0.00037 -0.00057 2.09001 R20 2.10049 0.00115 -0.00146 0.00033 -0.00113 2.09936 A1 2.09561 0.00001 -0.00009 0.00026 0.00017 2.09578 A2 2.09348 0.00007 0.00049 0.00026 0.00074 2.09422 A3 2.09410 -0.00009 -0.00039 -0.00052 -0.00091 2.09319 A4 2.10631 -0.00013 -0.00024 -0.00022 -0.00053 2.10577 A5 2.08645 0.00013 0.00074 0.00056 0.00134 2.08779 A6 2.09039 0.00000 -0.00050 -0.00034 -0.00080 2.08959 A7 2.07728 0.00009 0.00008 0.00015 0.00028 2.07756 A8 2.06422 0.00012 0.00193 0.00088 0.00307 2.06730 A9 2.14140 -0.00021 -0.00202 -0.00102 -0.00331 2.13809 A10 2.09324 0.00014 0.00032 0.00010 0.00045 2.09370 A11 2.10578 -0.00021 -0.00330 -0.00097 -0.00451 2.10126 A12 2.08388 0.00007 0.00303 0.00084 0.00411 2.08799 A13 2.10386 -0.00009 -0.00018 -0.00035 -0.00059 2.10326 A14 2.08976 0.00003 -0.00108 0.00011 -0.00094 2.08882 A15 2.08957 0.00006 0.00126 0.00024 0.00153 2.09110 A16 2.08999 -0.00002 0.00018 0.00007 0.00027 2.09026 A17 2.09658 -0.00006 -0.00051 -0.00043 -0.00095 2.09562 A18 2.09662 0.00009 0.00032 0.00036 0.00068 2.09730 A19 2.05340 0.00004 -0.00087 0.00330 0.00217 2.05558 A20 1.89964 -0.00006 0.00065 0.00155 0.00227 1.90191 A21 1.77778 0.00024 0.00282 0.00106 0.00329 1.78108 A22 1.81156 -0.00020 -0.00424 -0.00105 -0.00520 1.80636 A23 1.91105 0.00016 -0.00184 -0.00063 -0.00269 1.90835 A24 1.96096 -0.00004 -0.00200 0.00068 -0.00131 1.95965 A25 1.97655 -0.00016 0.00010 0.00116 0.00137 1.97792 A26 1.91217 0.00003 0.00056 -0.00085 -0.00020 1.91197 A27 1.79299 0.00002 0.00281 0.00026 0.00312 1.79611 A28 1.90234 0.00000 0.00077 -0.00073 0.00003 1.90237 A29 2.02498 -0.00006 -0.00366 -0.00156 -0.00564 2.01934 A30 1.93949 -0.00003 0.00151 0.00077 0.00234 1.94183 A31 1.91016 -0.00023 0.00553 0.00021 0.00588 1.91604 A32 1.86131 -0.00008 -0.00211 -0.00056 -0.00245 1.85886 A33 1.88065 0.00034 -0.00188 0.00102 -0.00082 1.87984 A34 1.83702 0.00007 0.00078 0.00029 0.00101 1.83803 D1 -0.00411 0.00001 0.00035 -0.00053 -0.00019 -0.00431 D2 -3.13607 0.00000 0.00008 -0.00032 -0.00023 -3.13631 D3 3.13539 0.00002 0.00099 -0.00071 0.00027 3.13565 D4 0.00343 0.00000 0.00072 -0.00050 0.00023 0.00365 D5 -0.00736 -0.00003 0.00338 0.00057 0.00393 -0.00343 D6 3.13861 -0.00001 0.00380 0.00047 0.00427 -3.14030 D7 3.13633 -0.00003 0.00274 0.00074 0.00347 3.13979 D8 -0.00088 -0.00001 0.00316 0.00065 0.00381 0.00293 D9 0.01262 0.00003 -0.00514 -0.00073 -0.00583 0.00679 D10 -3.10387 0.00008 -0.00656 -0.00131 -0.00785 -3.11173 D11 -3.13863 0.00004 -0.00487 -0.00093 -0.00578 3.13878 D12 0.02806 0.00010 -0.00629 -0.00151 -0.00781 0.02026 D13 -0.00974 -0.00005 0.00622 0.00195 0.00813 -0.00161 D14 3.10616 -0.00002 0.00969 0.00062 0.01022 3.11637 D15 3.10559 -0.00010 0.00778 0.00259 0.01034 3.11593 D16 -0.06171 -0.00007 0.01125 0.00126 0.01243 -0.04928 D17 -2.72904 0.00013 0.02081 0.01442 0.03508 -2.69396 D18 -0.59922 -0.00003 0.01641 0.01311 0.02941 -0.56982 D19 1.42216 -0.00010 0.02154 0.01404 0.03557 1.45773 D20 0.43863 0.00019 0.01929 0.01380 0.03292 0.47155 D21 2.56845 0.00002 0.01488 0.01249 0.02725 2.59570 D22 -1.69335 -0.00005 0.02002 0.01341 0.03341 -1.65994 D23 -0.00158 0.00003 -0.00259 -0.00194 -0.00451 -0.00609 D24 3.13925 0.00001 -0.00285 -0.00108 -0.00392 3.13533 D25 -3.11780 0.00001 -0.00590 -0.00060 -0.00645 -3.12425 D26 0.02303 -0.00001 -0.00616 0.00026 -0.00587 0.01717 D27 -0.73977 -0.00005 -0.02544 -0.00661 -0.03204 -0.77181 D28 1.38914 0.00008 -0.02735 -0.00768 -0.03506 1.35408 D29 -2.72921 -0.00009 -0.02779 -0.00721 -0.03498 -2.76419 D30 2.37625 -0.00003 -0.02204 -0.00794 -0.03001 2.34624 D31 -1.77802 0.00010 -0.02395 -0.00901 -0.03303 -1.81105 D32 0.38682 -0.00006 -0.02439 -0.00854 -0.03296 0.35387 D33 0.01021 0.00001 -0.00225 0.00067 -0.00158 0.00863 D34 -3.13577 -0.00001 -0.00268 0.00076 -0.00193 -3.13769 D35 -3.13062 0.00002 -0.00200 -0.00019 -0.00216 -3.13279 D36 0.00659 0.00000 -0.00242 -0.00010 -0.00251 0.00408 D37 1.17808 0.00002 0.02055 0.01585 0.03633 1.21441 D38 -0.72807 0.00016 0.02380 0.01602 0.03989 -0.68818 D39 1.16126 0.00004 0.00281 -0.00402 -0.00137 1.15989 D40 -0.99664 -0.00004 0.00612 -0.00390 0.00217 -0.99446 D41 -3.01681 -0.00006 0.00359 -0.00283 0.00065 -3.01617 D42 -0.06285 -0.00032 -0.03244 -0.02023 -0.05274 -0.11559 D43 -2.23355 -0.00018 -0.03018 -0.01971 -0.04997 -2.28352 D44 2.08466 -0.00038 -0.02921 -0.02025 -0.04960 2.03506 D45 -2.03575 -0.00028 -0.03274 -0.02194 -0.05463 -2.09038 D46 2.07673 -0.00014 -0.03048 -0.02141 -0.05186 2.02488 D47 0.11176 -0.00034 -0.02951 -0.02195 -0.05149 0.06027 Item Value Threshold Converged? Maximum Force 0.001149 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.100680 0.001800 NO RMS Displacement 0.026848 0.001200 NO Predicted change in Energy=-2.866444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.015610 -0.687241 -0.573226 2 6 0 -0.692340 -1.043426 -0.824356 3 6 0 0.365674 -0.199480 -0.431894 4 6 0 0.068223 1.006719 0.225875 5 6 0 -1.267875 1.355485 0.480754 6 6 0 -2.306622 0.517424 0.079896 7 1 0 -2.825266 -1.345100 -0.886214 8 1 0 -0.474852 -1.979205 -1.336968 9 1 0 -1.492979 2.288703 0.996129 10 1 0 -3.340356 0.794960 0.277079 11 8 0 2.200280 1.131854 1.310808 12 16 0 3.068279 0.066049 0.345781 13 8 0 3.921422 0.835555 -0.566887 14 6 0 1.173377 1.913748 0.686435 15 1 0 1.610093 2.502517 -0.147837 16 1 0 0.864289 2.607046 1.494286 17 6 0 1.756113 -0.609004 -0.758411 18 1 0 1.864965 -1.709456 -0.739446 19 1 0 2.002230 -0.307764 -1.799013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393190 0.000000 3 C 2.434830 1.409136 0.000000 4 C 2.801861 2.425806 1.405722 0.000000 5 C 2.417169 2.790936 2.432966 1.404193 0.000000 6 C 1.400883 2.420708 2.813724 2.429116 1.393566 7 H 1.089166 2.155042 3.420665 3.891024 3.404001 8 H 2.150909 1.088923 2.166347 3.413671 3.879839 9 H 3.404741 3.880499 3.418318 2.161972 1.089578 10 H 2.162150 3.406584 3.902078 3.415534 2.156583 11 O 4.963105 4.202144 2.859237 2.395496 3.573107 12 S 5.220915 4.091749 2.824776 3.146359 4.525825 13 O 6.129217 4.988353 3.705788 3.937628 5.319463 14 C 4.303664 3.808972 2.523644 1.502059 2.512702 15 H 4.847807 4.281657 2.988320 2.180467 3.161251 16 H 4.839499 4.596209 3.440258 2.191719 2.672036 17 C 3.777077 2.487568 1.485815 2.535420 3.813037 18 H 4.016393 2.643977 2.149997 3.396724 4.549443 19 H 4.217772 2.958355 2.135195 3.093286 4.319412 6 7 8 9 10 6 C 0.000000 7 H 2.161332 0.000000 8 H 3.405295 2.475825 0.000000 9 H 2.153817 4.303804 4.969402 0.000000 10 H 1.088354 2.489664 4.302587 2.482157 0.000000 11 O 4.712200 6.018165 4.883209 3.882973 5.646303 12 S 5.400369 6.184094 4.423628 5.115488 6.450320 13 O 6.269614 7.097536 5.276659 5.819828 7.310769 14 C 3.798421 5.392815 4.686779 2.710342 4.668302 15 H 4.396943 5.917919 5.083981 3.314126 5.253880 16 H 4.052369 5.907542 5.553647 2.430270 4.737540 17 C 4.298536 4.641896 2.681303 4.693796 5.386776 18 H 4.799213 4.706651 2.429926 5.502116 5.865219 19 H 4.772571 5.021353 3.023762 5.174064 5.836899 11 12 13 14 15 11 O 0.000000 12 S 1.679475 0.000000 13 O 2.564344 1.467296 0.000000 14 C 1.433782 2.668462 3.207034 0.000000 15 H 2.086788 2.882072 2.880383 1.110576 0.000000 16 H 1.998682 3.554335 4.090560 1.108522 1.806577 17 C 2.740353 1.843018 2.609980 2.965036 3.174222 18 H 3.519803 2.403768 3.276564 3.954622 4.260948 19 H 3.432595 2.424116 2.551198 3.435049 3.282961 16 17 18 19 16 H 0.000000 17 C 4.026534 0.000000 18 H 4.962167 1.105984 0.000000 19 H 4.542779 1.110933 1.762460 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 3.027226 -0.892759 -0.084365 2 6 0 1.760426 -1.471612 -0.050792 3 6 0 0.607940 -0.671049 0.077806 4 6 0 0.752767 0.724545 0.163808 5 6 0 2.032724 1.300567 0.122988 6 6 0 3.166098 0.498369 0.004801 7 1 0 3.911085 -1.522212 -0.178506 8 1 0 1.661417 -2.554082 -0.115678 9 1 0 2.139346 2.383192 0.184104 10 1 0 4.155715 0.950498 -0.022654 11 8 0 -1.449369 1.169385 -0.667526 12 16 0 -2.153262 -0.334206 -0.413784 13 8 0 -3.008774 -0.265680 0.776326 14 6 0 -0.456695 1.609035 0.268976 15 1 0 -0.887517 1.613246 1.292575 16 1 0 -0.264754 2.654374 -0.046058 17 6 0 -0.715869 -1.342140 0.147185 18 1 0 -0.727633 -2.269124 -0.455943 19 1 0 -0.918030 -1.667965 1.189846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4010022 0.6894977 0.5687169 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 341.2227534287 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001717 0.000779 0.000517 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785338721713E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9977 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 -0.000350177 0.000415133 0.000173035 2 6 0.000591528 -0.000158631 -0.000067514 3 6 -0.000577041 -0.000618737 0.000128483 4 6 -0.000502113 0.000369074 0.000037861 5 6 0.001017873 0.000352553 -0.000050106 6 6 -0.000311283 -0.000533617 -0.000218257 7 1 -0.000009804 0.000020098 0.000063662 8 1 -0.000015352 0.000038139 0.000175828 9 1 -0.000078991 0.000041621 0.000037127 10 1 -0.000001312 -0.000003798 -0.000081020 11 8 -0.000082093 0.000124689 -0.001160574 12 16 -0.001428454 0.000146643 -0.000351673 13 8 -0.000245337 -0.000563408 0.000433442 14 6 0.000970853 -0.000249773 -0.000485224 15 1 -0.000504079 -0.000342866 0.000825958 16 1 -0.000014284 -0.000121280 0.000011560 17 6 0.001744570 0.001121653 0.001908794 18 1 0.000147563 -0.000604102 -0.000230771 19 1 -0.000352066 0.000566609 -0.001150612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908794 RMS 0.000593170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476767 RMS 0.000306455 Search for a local minimum. Step number 16 out of a maximum of 111 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 11 12 13 14 15 16 DE= -7.46D-05 DEPred=-2.87D-05 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 2.9008D+00 5.4468D-01 Trust test= 2.60D+00 RLast= 1.82D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00080 0.00708 0.01843 0.01865 0.02020 Eigenvalues --- 0.02031 0.02126 0.02153 0.02181 0.02267 Eigenvalues --- 0.02370 0.04793 0.06404 0.07231 0.07523 Eigenvalues --- 0.07692 0.08474 0.10042 0.11162 0.12587 Eigenvalues --- 0.15664 0.15998 0.16001 0.16011 0.16130 Eigenvalues --- 0.18676 0.21869 0.22010 0.22773 0.23928 Eigenvalues --- 0.24819 0.30976 0.32155 0.33656 0.33680 Eigenvalues --- 0.33687 0.33767 0.34848 0.37194 0.37414 Eigenvalues --- 0.38701 0.39790 0.41339 0.42238 0.43033 Eigenvalues --- 0.44091 0.47996 0.48573 0.57709 0.58411 Eigenvalues --- 0.71525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.74052669D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.60746 -1.47563 -0.41396 0.27287 0.00927 Iteration 1 RMS(Cart)= 0.05947646 RMS(Int)= 0.00208846 Iteration 2 RMS(Cart)= 0.00248862 RMS(Int)= 0.00058711 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00058711 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00039 -0.00191 0.00075 -0.00104 2.63171 R2 2.64728 -0.00028 0.00178 0.00058 0.00262 2.64990 R3 2.05822 -0.00002 -0.00010 0.00023 0.00013 2.05835 R4 2.66288 -0.00028 0.00077 0.00031 0.00094 2.66382 R5 2.05777 -0.00012 0.00016 0.00001 0.00017 2.05794 R6 2.65643 0.00004 -0.00191 0.00091 -0.00130 2.65513 R7 2.80778 0.00025 -0.00273 -0.00057 -0.00346 2.80432 R8 2.65354 -0.00058 0.00033 -0.00027 -0.00006 2.65348 R9 2.83848 -0.00030 0.00232 -0.00081 0.00165 2.84013 R10 2.63346 0.00047 -0.00193 0.00075 -0.00104 2.63242 R11 2.05900 0.00007 0.00033 -0.00006 0.00027 2.05927 R12 2.05669 -0.00001 0.00007 0.00013 0.00020 2.05690 R13 3.17375 -0.00084 -0.00306 -0.00017 -0.00320 3.17055 R14 2.70946 -0.00083 -0.00044 0.00016 0.00021 2.70966 R15 2.77279 -0.00071 -0.00098 -0.00023 -0.00120 2.77158 R16 3.48280 -0.00148 0.01364 0.00045 0.01374 3.49654 R17 2.09868 -0.00100 0.00075 -0.00066 0.00009 2.09877 R18 2.09480 -0.00006 -0.00227 -0.00044 -0.00271 2.09209 R19 2.09001 0.00061 -0.00080 -0.00032 -0.00112 2.08889 R20 2.09936 0.00115 -0.00150 -0.00034 -0.00184 2.09752 A1 2.09578 0.00004 0.00032 0.00031 0.00068 2.09646 A2 2.09422 0.00002 0.00124 -0.00010 0.00111 2.09533 A3 2.09319 -0.00007 -0.00156 -0.00021 -0.00179 2.09140 A4 2.10577 -0.00016 -0.00093 -0.00070 -0.00198 2.10379 A5 2.08779 0.00008 0.00224 0.00026 0.00267 2.09046 A6 2.08959 0.00008 -0.00130 0.00044 -0.00069 2.08890 A7 2.07756 0.00007 0.00046 0.00023 0.00096 2.07852 A8 2.06730 0.00022 0.00498 0.00316 0.00949 2.07678 A9 2.13809 -0.00029 -0.00539 -0.00338 -0.01038 2.12770 A10 2.09370 0.00020 0.00083 0.00053 0.00151 2.09520 A11 2.10126 -0.00016 -0.00729 -0.00286 -0.01150 2.08976 A12 2.08799 -0.00004 0.00654 0.00228 0.01000 2.09799 A13 2.10326 -0.00013 -0.00104 -0.00065 -0.00199 2.10128 A14 2.08882 0.00013 -0.00144 0.00042 -0.00087 2.08796 A15 2.09110 0.00000 0.00248 0.00022 0.00285 2.09395 A16 2.09026 -0.00001 0.00043 0.00028 0.00078 2.09103 A17 2.09562 -0.00003 -0.00159 -0.00017 -0.00180 2.09383 A18 2.09730 0.00005 0.00116 -0.00011 0.00102 2.09831 A19 2.05558 0.00017 0.00389 0.00226 0.00467 2.06024 A20 1.90191 -0.00010 0.00374 0.00123 0.00549 1.90740 A21 1.78108 0.00012 0.00518 0.00039 0.00240 1.78347 A22 1.80636 0.00004 -0.00850 -0.00126 -0.00929 1.79708 A23 1.90835 -0.00001 -0.00431 -0.00245 -0.00786 1.90050 A24 1.95965 0.00010 -0.00273 0.00071 -0.00211 1.95753 A25 1.97792 -0.00013 0.00182 0.00054 0.00295 1.98087 A26 1.91197 0.00004 0.00050 0.00065 0.00150 1.91347 A27 1.79611 0.00003 0.00518 0.00042 0.00593 1.80204 A28 1.90237 -0.00004 0.00017 0.00010 0.00020 1.90257 A29 2.01934 0.00007 -0.00910 -0.00323 -0.01466 2.00467 A30 1.94183 -0.00004 0.00374 0.00229 0.00652 1.94835 A31 1.91604 -0.00042 0.00911 0.00050 0.01029 1.92633 A32 1.85886 -0.00008 -0.00408 0.00009 -0.00288 1.85598 A33 1.87984 0.00045 -0.00085 0.00112 0.00065 1.88049 A34 1.83803 0.00004 0.00174 -0.00060 0.00084 1.83887 D1 -0.00431 0.00000 -0.00023 -0.00049 -0.00076 -0.00507 D2 -3.13631 -0.00003 -0.00050 -0.00052 -0.00098 -3.13728 D3 3.13565 0.00001 0.00060 -0.00064 -0.00009 3.13556 D4 0.00365 -0.00002 0.00034 -0.00067 -0.00030 0.00335 D5 -0.00343 -0.00004 0.00619 0.00024 0.00637 0.00294 D6 -3.14030 -0.00003 0.00676 0.00023 0.00700 -3.13330 D7 3.13979 -0.00005 0.00535 0.00039 0.00570 -3.13769 D8 0.00293 -0.00004 0.00593 0.00038 0.00633 0.00925 D9 0.00679 0.00006 -0.00930 0.00003 -0.00911 -0.00232 D10 -3.11173 0.00008 -0.01209 -0.00027 -0.01229 -3.12402 D11 3.13878 0.00008 -0.00902 0.00006 -0.00888 3.12990 D12 0.02026 0.00011 -0.01180 -0.00024 -0.01206 0.00820 D13 -0.00161 -0.00006 0.01290 0.00067 0.01341 0.01181 D14 3.11637 -0.00010 0.01660 -0.00206 0.01421 3.13058 D15 3.11593 -0.00008 0.01596 0.00108 0.01698 3.13291 D16 -0.04928 -0.00012 0.01966 -0.00165 0.01777 -0.03151 D17 -2.69396 0.00021 0.05631 0.02846 0.08410 -2.60986 D18 -0.56982 0.00013 0.04695 0.02799 0.07445 -0.49537 D19 1.45773 -0.00010 0.05679 0.02891 0.08581 1.54354 D20 0.47155 0.00023 0.05333 0.02809 0.08066 0.55221 D21 2.59570 0.00015 0.04398 0.02762 0.07100 2.66670 D22 -1.65994 -0.00008 0.05381 0.02855 0.08237 -1.57758 D23 -0.00609 0.00002 -0.00712 -0.00093 -0.00797 -0.01406 D24 3.13533 0.00001 -0.00615 -0.00138 -0.00753 3.12780 D25 -3.12425 0.00005 -0.01059 0.00185 -0.00848 -3.13272 D26 0.01717 0.00004 -0.00961 0.00140 -0.00804 0.00913 D27 -0.77181 0.00009 -0.05119 -0.01355 -0.06458 -0.83639 D28 1.35408 0.00020 -0.05541 -0.01397 -0.06952 1.28456 D29 -2.76419 0.00013 -0.05592 -0.01284 -0.06862 -2.83281 D30 2.34624 0.00006 -0.04759 -0.01630 -0.06390 2.28235 D31 -1.81105 0.00017 -0.05180 -0.01672 -0.06884 -1.87989 D32 0.35387 0.00009 -0.05231 -0.01559 -0.06794 0.28592 D33 0.00863 0.00003 -0.00252 0.00046 -0.00201 0.00662 D34 -3.13769 0.00002 -0.00310 0.00047 -0.00265 -3.14035 D35 -3.13279 0.00004 -0.00349 0.00092 -0.00245 -3.13524 D36 0.00408 0.00003 -0.00407 0.00093 -0.00309 0.00099 D37 1.21441 0.00005 0.05857 0.02198 0.08024 1.29465 D38 -0.68818 0.00000 0.06448 0.02279 0.08763 -0.60055 D39 1.15989 0.00013 -0.00249 -0.00039 -0.00371 1.15618 D40 -0.99446 -0.00002 0.00342 -0.00009 0.00308 -0.99139 D41 -3.01617 -0.00001 0.00040 -0.00069 -0.00082 -3.01699 D42 -0.11559 -0.00028 -0.08532 -0.03491 -0.12036 -0.23595 D43 -2.28352 -0.00022 -0.08070 -0.03576 -0.11669 -2.40021 D44 2.03506 -0.00043 -0.08039 -0.03563 -0.11659 1.91847 D45 -2.09038 -0.00022 -0.08837 -0.03596 -0.12402 -2.21440 D46 2.02488 -0.00016 -0.08375 -0.03681 -0.12035 1.90453 D47 0.06027 -0.00037 -0.08344 -0.03667 -0.12025 -0.05998 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.231634 0.001800 NO RMS Displacement 0.059782 0.001200 NO Predicted change in Energy=-7.450918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018697 -0.698939 -0.557015 2 6 0 -0.696974 -1.040715 -0.832119 3 6 0 0.357988 -0.187887 -0.448965 4 6 0 0.058202 1.014805 0.212688 5 6 0 -1.276123 1.347250 0.496806 6 6 0 -2.311314 0.498466 0.111533 7 1 0 -2.828099 -1.361126 -0.861657 8 1 0 -0.476355 -1.970053 -1.355196 9 1 0 -1.500026 2.275582 1.021743 10 1 0 -3.344734 0.759454 0.332162 11 8 0 2.174554 1.154255 1.313548 12 16 0 3.029621 0.021497 0.418747 13 8 0 3.992802 0.712980 -0.444516 14 6 0 1.172540 1.928116 0.640380 15 1 0 1.629096 2.462954 -0.219266 16 1 0 0.867589 2.668470 1.404923 17 6 0 1.751974 -0.575025 -0.779312 18 1 0 1.867425 -1.672904 -0.836079 19 1 0 2.029576 -0.197794 -1.785616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392640 0.000000 3 C 2.433409 1.409634 0.000000 4 C 2.800512 2.426329 1.405035 0.000000 5 C 2.418438 2.793534 2.433403 1.404160 0.000000 6 C 1.402269 2.421910 2.812545 2.427229 1.393014 7 H 1.089234 2.155280 3.420228 3.889729 3.404313 8 H 2.152125 1.089014 2.166448 3.413705 3.882530 9 H 3.407237 3.883236 3.418168 2.161528 1.089721 10 H 2.162388 3.406875 3.900996 3.414594 2.156794 11 O 4.951433 4.203267 2.864910 2.389621 3.551266 12 S 5.191980 4.071912 2.816805 3.139818 4.505902 13 O 6.176106 5.021919 3.744790 4.000511 5.389801 14 C 4.303390 3.804904 2.515479 1.502934 2.520709 15 H 4.839218 4.249927 2.948802 2.179777 3.193408 16 H 4.849669 4.605461 3.443163 2.193432 2.676902 17 C 3.779250 2.493392 1.483982 2.525963 3.806967 18 H 4.016021 2.641177 2.152563 3.405433 4.558487 19 H 4.260178 3.008944 2.140313 3.057765 4.303981 6 7 8 9 10 6 C 0.000000 7 H 2.161538 0.000000 8 H 3.407631 2.478926 0.000000 9 H 2.155182 4.305417 4.972238 0.000000 10 H 1.088463 2.487765 4.304066 2.485380 0.000000 11 O 4.690193 6.007096 4.889868 3.852929 5.619745 12 S 5.370984 6.153371 4.405112 5.095312 6.417514 13 O 6.332225 7.141471 5.291631 5.895998 7.378673 14 C 3.802738 5.392620 4.679412 2.721907 4.676167 15 H 4.415367 5.907862 5.037341 3.371441 5.286300 16 H 4.060443 5.918880 5.562404 2.430389 4.747508 17 C 4.296079 4.647775 2.691319 4.684577 5.384482 18 H 4.803610 4.705933 2.418901 5.511965 5.869221 19 H 4.788243 5.079768 3.099331 5.143631 5.855298 11 12 13 14 15 11 O 0.000000 12 S 1.677781 0.000000 13 O 2.567399 1.466659 0.000000 14 C 1.433893 2.670780 3.256905 0.000000 15 H 2.087998 2.886043 2.949619 1.110624 0.000000 16 H 2.002337 3.557161 4.124478 1.107089 1.805580 17 C 2.747553 1.850288 2.606214 2.935470 3.091612 18 H 3.564835 2.407547 3.219160 3.953497 4.188386 19 H 3.384357 2.430513 2.546038 3.337583 3.113425 16 17 18 19 16 H 0.000000 17 C 4.009150 0.000000 18 H 4.986912 1.105390 0.000000 19 H 4.443560 1.109961 1.761778 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 3.020777 -0.904100 -0.111546 2 6 0 1.754660 -1.478755 -0.033027 3 6 0 0.609506 -0.670799 0.118286 4 6 0 0.762400 0.723955 0.191823 5 6 0 2.041115 1.296845 0.100448 6 6 0 3.166451 0.489064 -0.046510 7 1 0 3.900800 -1.536252 -0.222790 8 1 0 1.648362 -2.561547 -0.080083 9 1 0 2.150619 2.380121 0.145326 10 1 0 4.156480 0.936030 -0.115903 11 8 0 -1.434437 1.195268 -0.621849 12 16 0 -2.127504 -0.322898 -0.449280 13 8 0 -3.075728 -0.298214 0.669358 14 6 0 -0.449914 1.600020 0.338848 15 1 0 -0.882325 1.548806 1.360554 16 1 0 -0.262715 2.659828 0.079213 17 6 0 -0.720714 -1.320554 0.220937 18 1 0 -0.743777 -2.288331 -0.312694 19 1 0 -0.951758 -1.562782 1.279218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4149515 0.6883890 0.5673663 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 341.1386112339 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002685 0.001633 0.001307 Ang= -0.39 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) = -0.786374387555E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9977 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 -0.000692426 0.001047892 0.000535102 2 6 0.001238974 -0.000043413 0.000113936 3 6 -0.001113347 -0.001468956 -0.000374700 4 6 -0.000260520 0.001280464 0.000087777 5 6 0.001487526 0.000703435 -0.000058471 6 6 -0.000413422 -0.001302311 -0.000505027 7 1 0.000065207 -0.000014897 0.000069411 8 1 -0.000119905 0.000068427 0.000291331 9 1 -0.000183062 -0.000062141 -0.000040288 10 1 0.000068140 0.000083081 -0.000148596 11 8 -0.000174338 0.000338772 -0.000892369 12 16 -0.001694414 -0.000696230 -0.001849091 13 8 -0.000147969 -0.000374906 0.000568214 14 6 0.000084924 -0.000521649 -0.001109381 15 1 -0.000528747 -0.000188407 0.001132554 16 1 0.000044170 -0.000019798 0.000480558 17 6 0.002764180 0.001112509 0.003402991 18 1 0.000065226 -0.000567430 -0.000576822 19 1 -0.000490197 0.000625558 -0.001127129 ------------------------------------------------------------------- Cartesian Forces: Max 0.003402991 RMS 0.000920031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491536 RMS 0.000426469 Search for a local minimum. Step number 17 out of a maximum of 111 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 15 16 17 DE= -1.04D-04 DEPred=-7.45D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 2.9008D+00 1.2327D+00 Trust test= 1.39D+00 RLast= 4.11D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00071 0.00675 0.01846 0.01877 0.02020 Eigenvalues --- 0.02031 0.02129 0.02154 0.02188 0.02277 Eigenvalues --- 0.02525 0.04935 0.06450 0.07285 0.07519 Eigenvalues --- 0.07770 0.08473 0.10006 0.11099 0.12436 Eigenvalues --- 0.15684 0.16000 0.16007 0.16038 0.16182 Eigenvalues --- 0.18852 0.21866 0.22010 0.22771 0.23862 Eigenvalues --- 0.24838 0.30887 0.32262 0.33658 0.33685 Eigenvalues --- 0.33698 0.33738 0.34569 0.37200 0.37562 Eigenvalues --- 0.38733 0.39837 0.41283 0.42449 0.43744 Eigenvalues --- 0.43940 0.48433 0.48676 0.58096 0.60918 Eigenvalues --- 0.69879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.72498551D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17510 -2.57226 -0.09121 1.91194 -0.42358 Iteration 1 RMS(Cart)= 0.02443441 RMS(Int)= 0.00068890 Iteration 2 RMS(Cart)= 0.00050731 RMS(Int)= 0.00054507 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00054507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63171 0.00058 0.00149 -0.00077 0.00058 2.63229 R2 2.64990 -0.00089 0.00038 -0.00174 -0.00162 2.64828 R3 2.05835 -0.00006 0.00017 -0.00027 -0.00011 2.05825 R4 2.66382 -0.00079 -0.00058 -0.00147 -0.00192 2.66191 R5 2.05794 -0.00022 -0.00039 -0.00026 -0.00065 2.05729 R6 2.65513 0.00063 0.00077 0.00089 0.00207 2.65720 R7 2.80432 0.00046 0.00024 -0.00056 -0.00025 2.80407 R8 2.65348 -0.00081 -0.00127 -0.00073 -0.00187 2.65161 R9 2.84013 -0.00088 0.00078 -0.00008 0.00075 2.84088 R10 2.63242 0.00068 0.00167 -0.00069 0.00085 2.63326 R11 2.05927 -0.00003 0.00016 -0.00032 -0.00016 2.05911 R12 2.05690 -0.00007 0.00008 -0.00026 -0.00018 2.05672 R13 3.17055 -0.00008 -0.00393 -0.00104 -0.00505 3.16549 R14 2.70966 -0.00058 -0.00034 -0.00042 -0.00121 2.70845 R15 2.77158 -0.00061 -0.00125 -0.00036 -0.00161 2.76998 R16 3.49654 -0.00249 -0.00546 0.00228 -0.00296 3.49358 R17 2.09877 -0.00118 -0.00369 0.00058 -0.00311 2.09566 R18 2.09209 0.00031 0.00030 0.00002 0.00033 2.09242 R19 2.08889 0.00060 0.00209 -0.00094 0.00115 2.09003 R20 2.09752 0.00111 0.00361 -0.00110 0.00251 2.10003 A1 2.09646 0.00015 0.00064 0.00022 0.00082 2.09728 A2 2.09533 -0.00010 0.00000 -0.00026 -0.00023 2.09509 A3 2.09140 -0.00005 -0.00064 0.00004 -0.00058 2.09081 A4 2.10379 -0.00015 -0.00170 -0.00001 -0.00135 2.10244 A5 2.09046 -0.00002 0.00086 -0.00009 0.00060 2.09106 A6 2.08890 0.00017 0.00084 0.00010 0.00076 2.08966 A7 2.07852 0.00001 0.00094 0.00007 0.00082 2.07934 A8 2.07678 0.00034 0.00483 0.00160 0.00513 2.08191 A9 2.12770 -0.00035 -0.00589 -0.00162 -0.00599 2.12171 A10 2.09520 0.00013 0.00089 -0.00057 0.00012 2.09532 A11 2.08976 -0.00002 -0.00349 0.00034 -0.00162 2.08814 A12 2.09799 -0.00012 0.00256 0.00014 0.00137 2.09937 A13 2.10128 -0.00018 -0.00137 0.00001 -0.00100 2.10028 A14 2.08796 0.00029 0.00132 0.00007 0.00121 2.08916 A15 2.09395 -0.00011 0.00005 -0.00008 -0.00021 2.09375 A16 2.09103 0.00004 0.00038 0.00027 0.00061 2.09165 A17 2.09383 0.00001 -0.00046 -0.00002 -0.00045 2.09337 A18 2.09831 -0.00005 0.00007 -0.00025 -0.00016 2.09815 A19 2.06024 0.00030 0.00395 0.00642 0.01159 2.07183 A20 1.90740 -0.00021 0.00405 0.00162 0.00526 1.91267 A21 1.78347 0.00002 -0.00317 0.00109 0.00053 1.78400 A22 1.79708 0.00049 0.00028 -0.00001 -0.00019 1.79689 A23 1.90050 -0.00023 -0.00087 0.00113 0.00163 1.90213 A24 1.95753 0.00036 0.00239 -0.00116 0.00132 1.95885 A25 1.98087 0.00000 -0.00107 0.00016 -0.00160 1.97927 A26 1.91347 -0.00010 0.00065 -0.00035 -0.00015 1.91332 A27 1.80204 0.00005 -0.00023 -0.00055 -0.00113 1.80091 A28 1.90257 -0.00012 -0.00114 0.00082 -0.00023 1.90234 A29 2.00467 0.00023 -0.00478 -0.00381 -0.00677 1.99791 A30 1.94835 -0.00005 0.00223 0.00235 0.00428 1.95263 A31 1.92633 -0.00069 -0.00402 0.00161 -0.00291 1.92342 A32 1.85598 0.00000 0.00123 0.00192 0.00216 1.85814 A33 1.88049 0.00057 0.00615 -0.00053 0.00538 1.88587 A34 1.83887 -0.00003 -0.00041 -0.00145 -0.00154 1.83733 D1 -0.00507 -0.00002 -0.00001 -0.00033 -0.00029 -0.00536 D2 -3.13728 -0.00007 -0.00068 -0.00076 -0.00150 -3.13878 D3 3.13556 0.00000 -0.00039 0.00031 -0.00002 3.13554 D4 0.00335 -0.00005 -0.00107 -0.00013 -0.00122 0.00213 D5 0.00294 -0.00007 -0.00245 -0.00032 -0.00270 0.00024 D6 -3.13330 -0.00007 -0.00245 0.00019 -0.00226 -3.13556 D7 -3.13769 -0.00009 -0.00207 -0.00096 -0.00298 -3.14067 D8 0.00925 -0.00009 -0.00206 -0.00045 -0.00253 0.00672 D9 -0.00232 0.00010 0.00345 0.00081 0.00407 0.00175 D10 -3.12402 0.00008 0.00820 -0.00174 0.00638 -3.11764 D11 3.12990 0.00015 0.00413 0.00124 0.00527 3.13517 D12 0.00820 0.00013 0.00888 -0.00131 0.00759 0.01579 D13 0.01181 -0.00009 -0.00442 -0.00065 -0.00487 0.00694 D14 3.13058 -0.00023 -0.00594 -0.00497 -0.01051 3.12007 D15 3.13291 -0.00006 -0.00931 0.00202 -0.00710 3.12581 D16 -0.03151 -0.00021 -0.01083 -0.00231 -0.01274 -0.04425 D17 -2.60986 0.00028 0.02088 0.01997 0.04164 -2.56822 D18 -0.49537 0.00042 0.02077 0.02152 0.04280 -0.45256 D19 1.54354 -0.00009 0.01958 0.02219 0.04169 1.58523 D20 0.55221 0.00026 0.02575 0.01732 0.04393 0.59614 D21 2.66670 0.00039 0.02565 0.01887 0.04509 2.71179 D22 -1.57758 -0.00011 0.02445 0.01954 0.04398 -1.53360 D23 -0.01406 0.00001 0.00204 0.00000 0.00194 -0.01212 D24 3.12780 0.00001 0.00096 -0.00014 0.00082 3.12861 D25 -3.13272 0.00015 0.00360 0.00435 0.00766 -3.12507 D26 0.00913 0.00016 0.00252 0.00420 0.00654 0.01567 D27 -0.83639 0.00041 0.00183 -0.00079 0.00098 -0.83540 D28 1.28456 0.00036 0.00380 -0.00121 0.00278 1.28734 D29 -2.83281 0.00050 0.00332 -0.00091 0.00226 -2.83055 D30 2.28235 0.00027 0.00030 -0.00513 -0.00469 2.27766 D31 -1.87989 0.00022 0.00227 -0.00555 -0.00289 -1.88279 D32 0.28592 0.00036 0.00179 -0.00526 -0.00341 0.28252 D33 0.00662 0.00007 0.00143 0.00050 0.00189 0.00850 D34 -3.14035 0.00007 0.00142 -0.00002 0.00144 -3.13891 D35 -3.13524 0.00007 0.00251 0.00064 0.00301 -3.13223 D36 0.00099 0.00007 0.00249 0.00013 0.00256 0.00355 D37 1.29465 0.00025 0.02292 0.02576 0.04901 1.34366 D38 -0.60055 -0.00023 0.02260 0.02473 0.04716 -0.55339 D39 1.15618 0.00012 -0.01033 -0.01368 -0.02310 1.13308 D40 -0.99139 -0.00012 -0.01325 -0.01275 -0.02570 -1.01709 D41 -3.01699 0.00003 -0.01217 -0.01325 -0.02479 -3.04178 D42 -0.23595 -0.00012 -0.03032 -0.02641 -0.05663 -0.29258 D43 -2.40021 -0.00021 -0.03117 -0.02835 -0.05926 -2.45946 D44 1.91847 -0.00043 -0.03409 -0.02736 -0.06096 1.85751 D45 -2.21440 -0.00006 -0.03362 -0.02854 -0.06243 -2.27683 D46 1.90453 -0.00015 -0.03447 -0.03047 -0.06506 1.83947 D47 -0.05998 -0.00038 -0.03740 -0.02948 -0.06676 -0.12674 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.119688 0.001800 NO RMS Displacement 0.024505 0.001200 NO Predicted change in Energy=-6.721072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018234 -0.706070 -0.544940 2 6 0 -0.696590 -1.045679 -0.824629 3 6 0 0.355521 -0.185583 -0.453808 4 6 0 0.054642 1.019909 0.204574 5 6 0 -1.278555 1.349851 0.492004 6 6 0 -2.312182 0.494603 0.115307 7 1 0 -2.826816 -1.373577 -0.839792 8 1 0 -0.475027 -1.978607 -1.340143 9 1 0 -1.504262 2.279736 1.013231 10 1 0 -3.345752 0.753677 0.337032 11 8 0 2.172392 1.161909 1.305034 12 16 0 3.012838 0.000502 0.438564 13 8 0 4.024691 0.649644 -0.400102 14 6 0 1.170345 1.933142 0.630268 15 1 0 1.626447 2.466851 -0.228191 16 1 0 0.864944 2.674124 1.394272 17 6 0 1.751370 -0.558613 -0.791826 18 1 0 1.873089 -1.653495 -0.890049 19 1 0 2.030184 -0.142936 -1.784015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392948 0.000000 3 C 2.431857 1.408620 0.000000 4 C 2.799571 2.426986 1.406132 0.000000 5 C 2.418510 2.794775 2.433581 1.403172 0.000000 6 C 1.401409 2.422000 2.811260 2.426062 1.393462 7 H 1.089177 2.155367 3.418710 3.888737 3.404093 8 H 2.152484 1.088669 2.165719 3.414352 3.883433 9 H 3.406920 3.884384 3.418887 2.161312 1.089636 10 H 2.161259 3.406640 3.899622 3.413371 2.157022 11 O 4.947029 4.199996 2.865359 2.390824 3.550405 12 S 5.174766 4.055860 2.809321 3.137652 4.498849 13 O 6.194827 5.034365 3.763415 4.032867 5.423150 14 C 4.302742 3.804673 2.515582 1.503330 2.521201 15 H 4.842671 4.253246 2.949841 2.179793 3.194590 16 H 4.847574 4.604220 3.442794 2.192805 2.676261 17 C 3.780558 2.496161 1.483848 2.522584 3.804063 18 H 4.019840 2.641396 2.155942 3.413508 4.567605 19 H 4.271079 3.028311 2.139104 3.034709 4.284440 6 7 8 9 10 6 C 0.000000 7 H 2.160361 0.000000 8 H 3.407380 2.479379 0.000000 9 H 2.155389 4.304595 4.973045 0.000000 10 H 1.088369 2.485844 4.303412 2.485394 0.000000 11 O 4.687447 6.001754 4.885553 3.853890 5.617258 12 S 5.357655 6.133827 4.387012 5.092086 6.403846 13 O 6.359689 7.157506 5.295172 5.934983 7.407942 14 C 3.802969 5.391916 4.678840 2.724024 4.676778 15 H 4.418207 5.912232 5.041303 3.373052 5.289348 16 H 4.059581 5.916419 5.560617 2.431845 4.747192 17 C 4.294719 4.650404 2.697013 4.681196 5.383036 18 H 4.810568 4.708501 2.412869 5.522615 5.876777 19 H 4.782262 5.098674 3.137323 5.117248 5.848371 11 12 13 14 15 11 O 0.000000 12 S 1.675108 0.000000 13 O 2.569225 1.465808 0.000000 14 C 1.433251 2.677056 3.294893 0.000000 15 H 2.086076 2.906806 3.013862 1.108976 0.000000 16 H 2.001044 3.560208 4.159603 1.107261 1.804227 17 C 2.744864 1.848720 2.604096 2.927248 3.080053 18 H 3.582523 2.408307 3.189653 3.958431 4.180447 19 H 3.356348 2.434346 2.553714 3.298209 3.065058 16 17 18 19 16 H 0.000000 17 C 4.001920 0.000000 18 H 4.996275 1.105997 0.000000 19 H 4.403989 1.111290 1.762283 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 3.014680 -0.912776 -0.126344 2 6 0 1.747039 -1.482741 -0.033982 3 6 0 0.608896 -0.669656 0.132549 4 6 0 0.768531 0.725644 0.202279 5 6 0 2.047783 1.292671 0.097944 6 6 0 3.167638 0.478707 -0.060561 7 1 0 3.890614 -1.548313 -0.249383 8 1 0 1.635179 -2.564532 -0.083151 9 1 0 2.163554 2.375302 0.140550 10 1 0 4.159227 0.920499 -0.138774 11 8 0 -1.431767 1.202853 -0.602084 12 16 0 -2.115278 -0.319650 -0.457923 13 8 0 -3.105396 -0.313474 0.622920 14 6 0 -0.440968 1.605824 0.351929 15 1 0 -0.868430 1.561324 1.374241 16 1 0 -0.250513 2.663832 0.086651 17 6 0 -0.725599 -1.306061 0.258703 18 1 0 -0.758063 -2.296320 -0.232787 19 1 0 -0.957825 -1.502076 1.327634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189440 0.6880366 0.5667284 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 341.0851559841 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000058 0.000529 0.001085 Ang= 0.14 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) = -0.787873654201E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9977 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 -0.000839546 0.000644895 0.000343403 2 6 0.001274132 -0.000034683 0.000124266 3 6 -0.000699079 -0.000920801 -0.000110615 4 6 0.000358915 0.000825148 0.000199793 5 6 0.001170715 0.000691123 0.000017033 6 6 -0.000570608 -0.000939231 -0.000337735 7 1 0.000035229 -0.000106293 0.000003871 8 1 -0.000112396 -0.000031628 0.000136737 9 1 -0.000177415 -0.000010731 -0.000045718 10 1 -0.000003662 0.000146449 -0.000076647 11 8 -0.000606810 0.000670933 -0.000027460 12 16 -0.000938415 -0.001321171 -0.001876852 13 8 0.000016562 -0.000048158 0.000290465 14 6 -0.000317866 -0.000668474 -0.001190496 15 1 -0.000254530 -0.000007225 0.000566494 16 1 0.000059595 0.000038296 0.000507828 17 6 0.001925436 0.000860761 0.002503781 18 1 -0.000021287 -0.000114193 -0.000547464 19 1 -0.000298970 0.000324981 -0.000480684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503781 RMS 0.000719141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032984 RMS 0.000324316 Search for a local minimum. Step number 18 out of a maximum of 111 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 16 17 18 DE= -1.50D-04 DEPred=-6.72D-05 R= 2.23D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.9008D+00 6.1326D-01 Trust test= 2.23D+00 RLast= 2.04D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00046 0.00615 0.01304 0.01858 0.01894 Eigenvalues --- 0.02022 0.02047 0.02135 0.02154 0.02200 Eigenvalues --- 0.02295 0.04849 0.06579 0.07212 0.07477 Eigenvalues --- 0.07769 0.08348 0.10053 0.10382 0.12055 Eigenvalues --- 0.15636 0.15991 0.16000 0.16049 0.16081 Eigenvalues --- 0.18373 0.21795 0.22011 0.22815 0.23455 Eigenvalues --- 0.24668 0.28871 0.31429 0.33285 0.33661 Eigenvalues --- 0.33685 0.33742 0.33806 0.36624 0.37212 Eigenvalues --- 0.38359 0.40029 0.40076 0.41326 0.42499 Eigenvalues --- 0.43862 0.47727 0.48558 0.49808 0.58301 Eigenvalues --- 0.67885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.44655406D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23007 1.00768 -7.20882 5.17225 -0.20118 Iteration 1 RMS(Cart)= 0.05021240 RMS(Int)= 0.00184038 Iteration 2 RMS(Cart)= 0.00198798 RMS(Int)= 0.00093524 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00093524 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63229 0.00080 0.00407 -0.00012 0.00373 2.63602 R2 2.64828 -0.00039 -0.00190 -0.00165 -0.00395 2.64432 R3 2.05825 0.00004 0.00034 -0.00020 0.00014 2.05839 R4 2.66191 -0.00049 -0.00283 -0.00343 -0.00608 2.65583 R5 2.05729 -0.00006 -0.00099 -0.00014 -0.00113 2.05615 R6 2.65720 0.00026 0.00496 -0.00125 0.00428 2.66148 R7 2.80407 0.00021 0.00016 -0.00054 -0.00050 2.80356 R8 2.65161 -0.00035 -0.00395 -0.00044 -0.00417 2.64744 R9 2.84088 -0.00099 -0.00289 0.00210 -0.00058 2.84030 R10 2.63326 0.00080 0.00451 -0.00024 0.00409 2.63736 R11 2.05911 0.00001 -0.00052 0.00007 -0.00045 2.05866 R12 2.05672 0.00002 -0.00004 -0.00002 -0.00006 2.05665 R13 3.16549 0.00069 -0.00380 0.00327 -0.00054 3.16496 R14 2.70845 -0.00034 -0.00199 0.00214 -0.00073 2.70772 R15 2.76998 -0.00018 -0.00187 0.00017 -0.00171 2.76827 R16 3.49358 -0.00203 -0.01476 0.00199 -0.01227 3.48131 R17 2.09566 -0.00055 -0.00600 0.00074 -0.00526 2.09040 R18 2.09242 0.00036 0.00068 0.00138 0.00206 2.09448 R19 2.09003 0.00016 0.00130 -0.00028 0.00102 2.09105 R20 2.10003 0.00048 0.00389 0.00022 0.00411 2.10414 A1 2.09728 -0.00001 0.00164 -0.00029 0.00124 2.09852 A2 2.09509 -0.00009 -0.00145 -0.00062 -0.00201 2.09308 A3 2.09081 0.00010 -0.00019 0.00091 0.00077 2.09159 A4 2.10244 -0.00003 -0.00342 0.00027 -0.00266 2.09978 A5 2.09106 -0.00010 0.00011 -0.00025 -0.00038 2.09067 A6 2.08966 0.00013 0.00332 -0.00003 0.00304 2.09270 A7 2.07934 0.00006 0.00173 0.00098 0.00249 2.08183 A8 2.08191 0.00018 0.01255 0.00209 0.01285 2.09475 A9 2.12171 -0.00024 -0.01439 -0.00314 -0.01553 2.10618 A10 2.09532 0.00011 0.00130 -0.00097 -0.00012 2.09521 A11 2.08814 0.00002 -0.00586 -0.00220 -0.00564 2.08250 A12 2.09937 -0.00013 0.00422 0.00321 0.00535 2.10472 A13 2.10028 -0.00006 -0.00274 0.00030 -0.00189 2.09839 A14 2.08916 0.00021 0.00404 0.00016 0.00392 2.09308 A15 2.09375 -0.00015 -0.00130 -0.00046 -0.00203 2.09171 A16 2.09165 -0.00007 0.00118 -0.00027 0.00084 2.09249 A17 2.09337 0.00013 0.00010 0.00086 0.00100 2.09437 A18 2.09815 -0.00006 -0.00129 -0.00059 -0.00184 2.09631 A19 2.07183 0.00007 0.01359 -0.00236 0.01353 2.08536 A20 1.91267 -0.00018 0.00734 -0.00319 0.00358 1.91625 A21 1.78400 -0.00019 -0.01010 -0.00025 -0.00560 1.77840 A22 1.79689 0.00043 0.00425 0.00047 0.00379 1.80068 A23 1.90213 -0.00017 -0.00290 -0.00074 -0.00117 1.90096 A24 1.95885 0.00029 0.00308 0.00323 0.00639 1.96524 A25 1.97927 0.00001 -0.00172 0.00167 -0.00124 1.97803 A26 1.91332 -0.00003 0.00417 -0.00277 0.00042 1.91374 A27 1.80091 -0.00008 -0.00322 -0.00127 -0.00504 1.79587 A28 1.90234 -0.00006 0.00020 -0.00068 -0.00033 1.90201 A29 1.99791 0.00031 -0.01380 -0.00361 -0.01488 1.98303 A30 1.95263 -0.00008 0.00857 0.00065 0.00914 1.96178 A31 1.92342 -0.00047 -0.00850 0.00196 -0.00737 1.91605 A32 1.85814 -0.00002 0.00824 0.00333 0.00987 1.86801 A33 1.88587 0.00032 0.01139 -0.00033 0.01099 1.89686 A34 1.83733 -0.00006 -0.00507 -0.00191 -0.00657 1.83076 D1 -0.00536 0.00000 -0.00121 0.00081 -0.00031 -0.00567 D2 -3.13878 -0.00001 -0.00287 0.00296 -0.00003 -3.13881 D3 3.13554 0.00000 -0.00159 -0.00014 -0.00159 3.13395 D4 0.00213 -0.00002 -0.00325 0.00201 -0.00132 0.00081 D5 0.00024 -0.00005 -0.00789 -0.00234 -0.01007 -0.00983 D6 -3.13556 -0.00008 -0.00760 -0.00247 -0.01006 3.13756 D7 -3.14067 -0.00005 -0.00750 -0.00140 -0.00878 3.13373 D8 0.00672 -0.00007 -0.00721 -0.00152 -0.00878 -0.00206 D9 0.00175 0.00006 0.01265 0.00247 0.01467 0.01642 D10 -3.11764 0.00011 0.01747 0.00597 0.02326 -3.09438 D11 3.13517 0.00008 0.01429 0.00032 0.01438 -3.13363 D12 0.01579 0.00012 0.01911 0.00382 0.02297 0.03875 D13 0.00694 -0.00007 -0.01499 -0.00424 -0.01878 -0.01184 D14 3.12007 -0.00009 -0.03065 -0.00224 -0.03189 3.08818 D15 3.12581 -0.00011 -0.01973 -0.00775 -0.02704 3.09876 D16 -0.04425 -0.00013 -0.03539 -0.00576 -0.04015 -0.08441 D17 -2.56822 0.00027 0.06952 0.01852 0.08983 -2.47839 D18 -0.45256 0.00041 0.07709 0.02077 0.09884 -0.35373 D19 1.58523 -0.00002 0.07144 0.02004 0.09157 1.67681 D20 0.59614 0.00031 0.07434 0.02206 0.09829 0.69443 D21 2.71179 0.00045 0.08191 0.02430 0.10730 2.81909 D22 -1.53360 0.00002 0.07626 0.02358 0.10003 -1.43356 D23 -0.01212 0.00002 0.00614 0.00275 0.00861 -0.00351 D24 3.12861 0.00005 0.00296 0.00513 0.00803 3.13664 D25 -3.12507 0.00004 0.02185 0.00083 0.02207 -3.10299 D26 0.01567 0.00007 0.01866 0.00322 0.02149 0.03716 D27 -0.83540 0.00016 0.01079 -0.00800 0.00279 -0.83261 D28 1.28734 0.00020 0.01626 -0.00990 0.00672 1.29405 D29 -2.83055 0.00036 0.01762 -0.00692 0.01043 -2.82012 D30 2.27766 0.00014 -0.00488 -0.00607 -0.01049 2.26717 D31 -1.88279 0.00018 0.00059 -0.00797 -0.00656 -1.88934 D32 0.28252 0.00034 0.00195 -0.00499 -0.00285 0.27967 D33 0.00850 0.00004 0.00543 0.00056 0.00590 0.01440 D34 -3.13891 0.00006 0.00513 0.00069 0.00590 -3.13300 D35 -3.13223 0.00001 0.00861 -0.00182 0.00647 -3.12575 D36 0.00355 0.00003 0.00831 -0.00170 0.00648 0.01003 D37 1.34366 0.00016 0.06243 0.01429 0.07745 1.42111 D38 -0.55339 -0.00017 0.05956 0.01499 0.07450 -0.47889 D39 1.13308 0.00018 -0.02863 -0.00043 -0.02755 1.10553 D40 -1.01709 -0.00005 -0.03339 -0.00217 -0.03500 -1.05209 D41 -3.04178 0.00007 -0.03383 0.00046 -0.03224 -3.07401 D42 -0.29258 -0.00009 -0.08251 -0.02372 -0.10579 -0.39838 D43 -2.45946 -0.00018 -0.09113 -0.02466 -0.11494 -2.57440 D44 1.85751 -0.00024 -0.09438 -0.02391 -0.11728 1.74023 D45 -2.27683 0.00002 -0.08820 -0.02035 -0.10898 -2.38582 D46 1.83947 -0.00007 -0.09683 -0.02129 -0.11813 1.72134 D47 -0.12674 -0.00013 -0.10008 -0.02054 -0.12047 -0.24721 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.233783 0.001800 NO RMS Displacement 0.050538 0.001200 NO Predicted change in Energy=-1.563710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.016735 -0.722938 -0.514964 2 6 0 -0.693582 -1.060592 -0.799671 3 6 0 0.350930 -0.183675 -0.460306 4 6 0 0.048548 1.029616 0.187822 5 6 0 -1.282578 1.358682 0.475084 6 6 0 -2.314168 0.489412 0.117356 7 1 0 -2.821983 -1.404075 -0.787174 8 1 0 -0.470832 -2.003997 -1.293902 9 1 0 -1.513850 2.295555 0.980624 10 1 0 -3.348173 0.750658 0.334277 11 8 0 2.161321 1.159385 1.295935 12 16 0 2.978489 -0.045511 0.467989 13 8 0 4.069998 0.541773 -0.312813 14 6 0 1.169468 1.936062 0.613220 15 1 0 1.634095 2.466407 -0.239140 16 1 0 0.867114 2.678807 1.378306 17 6 0 1.750094 -0.521566 -0.819730 18 1 0 1.886373 -1.602399 -1.013761 19 1 0 2.024517 -0.022218 -1.776363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394920 0.000000 3 C 2.428916 1.405404 0.000000 4 C 2.798347 2.427935 1.408396 0.000000 5 C 2.419158 2.797286 2.433551 1.400964 0.000000 6 C 1.399316 2.422756 2.808823 2.424708 1.395628 7 H 1.089252 2.155975 3.415202 3.887598 3.405275 8 H 2.153526 1.088069 2.164197 3.415856 3.885339 9 H 3.406021 3.886646 3.420566 2.161533 1.089398 10 H 2.159959 3.407832 3.897141 3.411302 2.157824 11 O 4.927337 4.179753 2.857570 2.389261 3.545978 12 S 5.135891 4.015154 2.790141 3.133520 4.486480 13 O 6.220022 5.049386 3.792030 4.081751 5.471580 14 C 4.300578 3.800941 2.513115 1.503020 2.522891 15 H 4.855570 4.262863 2.952687 2.181886 3.200649 16 H 4.844886 4.600267 3.441038 2.192517 2.679499 17 C 3.784500 2.502500 1.483582 2.513283 3.795916 18 H 4.031936 2.644912 2.162562 3.427668 4.585512 19 H 4.291137 3.069236 2.135174 2.978058 4.232349 6 7 8 9 10 6 C 0.000000 7 H 2.159015 0.000000 8 H 3.406849 2.478829 0.000000 9 H 2.155898 4.303904 4.974687 0.000000 10 H 1.088335 2.485439 4.303276 2.483790 0.000000 11 O 4.676314 5.978628 4.862352 3.859688 5.607707 12 S 5.331163 6.088235 4.340247 5.091611 6.377964 13 O 6.398856 7.177099 5.297416 5.994005 7.449270 14 C 3.804523 5.389741 4.674587 2.732108 4.678896 15 H 4.429941 5.927699 5.052500 3.380322 5.300529 16 H 4.062511 5.913431 5.555128 2.444182 4.751463 17 C 4.291670 4.656584 2.712002 4.672343 5.379835 18 H 4.826970 4.717976 2.407525 5.543748 5.895300 19 H 4.761525 5.135814 3.222885 5.049069 5.823911 11 12 13 14 15 11 O 0.000000 12 S 1.674823 0.000000 13 O 2.571489 1.464905 0.000000 14 C 1.432865 2.687059 3.348829 0.000000 15 H 2.083922 2.935500 3.105361 1.106193 0.000000 16 H 1.997599 3.564897 4.205385 1.108352 1.802639 17 C 2.733266 1.842228 2.601847 2.903517 3.046067 18 H 3.610781 2.410851 3.139589 3.960017 4.149562 19 H 3.294528 2.438795 2.577607 3.205632 2.951057 16 17 18 19 16 H 0.000000 17 C 3.981634 0.000000 18 H 5.008952 1.106535 0.000000 19 H 4.311270 1.113465 1.760005 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 2.999556 -0.928905 -0.157877 2 6 0 1.727240 -1.488925 -0.042158 3 6 0 0.605749 -0.666090 0.158740 4 6 0 0.778360 0.730264 0.221847 5 6 0 2.058946 1.285024 0.099214 6 6 0 3.168560 0.458070 -0.081568 7 1 0 3.865314 -1.573027 -0.306346 8 1 0 1.604556 -2.568508 -0.099983 9 1 0 2.189620 2.365642 0.143686 10 1 0 4.163448 0.890618 -0.168595 11 8 0 -1.419904 1.207953 -0.583148 12 16 0 -2.090847 -0.322417 -0.469865 13 8 0 -3.151611 -0.325442 0.540440 14 6 0 -0.427858 1.615127 0.367197 15 1 0 -0.855693 1.586501 1.386903 16 1 0 -0.234882 2.669911 0.086779 17 6 0 -0.736221 -1.271850 0.340917 18 1 0 -0.788107 -2.306578 -0.047753 19 1 0 -0.964576 -1.362274 1.426957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260918 0.6885942 0.5672754 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 341.1233024850 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002375 0.000982 0.002163 Ang= 0.38 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) = -0.789551692280E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9977 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 -0.000477709 -0.000208613 -0.000109528 2 6 0.000227752 -0.000160021 -0.000085946 3 6 0.000241233 0.000210860 0.000130417 4 6 0.000461537 0.000227168 0.000418873 5 6 0.000150765 0.000225316 -0.000050802 6 6 -0.000273939 0.000078091 0.000054563 7 1 0.000021887 -0.000122758 -0.000010710 8 1 -0.000039123 -0.000181583 -0.000106946 9 1 -0.000029663 0.000059237 0.000021781 10 1 -0.000043798 0.000099926 0.000063634 11 8 -0.000555192 0.000874928 0.000718050 12 16 0.000531775 -0.001245765 -0.000722606 13 8 0.000087526 0.000191460 -0.000035819 14 6 -0.000440170 -0.000462938 -0.000242686 15 1 0.000065328 0.000227589 -0.000399088 16 1 -0.000055875 0.000025129 0.000156780 17 6 0.000126228 0.000014937 0.000007777 18 1 -0.000138957 0.000332209 -0.000140200 19 1 0.000140395 -0.000185173 0.000332455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245765 RMS 0.000329898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001214007 RMS 0.000188961 Search for a local minimum. Step number 19 out of a maximum of 111 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 18 19 DE= -1.68D-04 DEPred=-1.56D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 2.9008D+00 1.1977D+00 Trust test= 1.07D+00 RLast= 3.99D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00077 0.00545 0.01133 0.01865 0.01897 Eigenvalues --- 0.02021 0.02050 0.02134 0.02154 0.02199 Eigenvalues --- 0.02297 0.04861 0.06584 0.07181 0.07487 Eigenvalues --- 0.07684 0.08331 0.10076 0.10273 0.12081 Eigenvalues --- 0.15497 0.15926 0.16000 0.16014 0.16085 Eigenvalues --- 0.18403 0.21811 0.22012 0.22820 0.23254 Eigenvalues --- 0.24654 0.28817 0.31392 0.33398 0.33665 Eigenvalues --- 0.33685 0.33735 0.33832 0.36404 0.37205 Eigenvalues --- 0.38265 0.40050 0.40076 0.41279 0.42531 Eigenvalues --- 0.43694 0.47453 0.48560 0.49904 0.58145 Eigenvalues --- 0.68157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.12726786D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17157 -0.67385 0.91964 -1.22199 0.80464 Iteration 1 RMS(Cart)= 0.00297463 RMS(Int)= 0.00030117 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00030110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63602 0.00049 0.00086 0.00035 0.00115 2.63716 R2 2.64432 0.00042 0.00027 0.00025 0.00039 2.64471 R3 2.05839 0.00006 0.00016 -0.00006 0.00010 2.05849 R4 2.65583 0.00044 -0.00013 0.00055 0.00048 2.65631 R5 2.05615 0.00020 0.00010 0.00037 0.00047 2.05662 R6 2.66148 0.00010 0.00003 0.00032 0.00046 2.66194 R7 2.80356 0.00012 -0.00002 0.00029 0.00032 2.80388 R8 2.64744 0.00016 -0.00008 -0.00030 -0.00032 2.64712 R9 2.84030 -0.00049 -0.00098 -0.00046 -0.00153 2.83877 R10 2.63736 0.00035 0.00081 0.00015 0.00089 2.63825 R11 2.05866 0.00007 -0.00003 0.00012 0.00009 2.05875 R12 2.05665 0.00008 0.00011 0.00003 0.00014 2.05680 R13 3.16496 0.00121 0.00259 0.00114 0.00373 3.16869 R14 2.70772 0.00013 0.00038 -0.00018 -0.00004 2.70769 R15 2.76827 0.00016 0.00045 -0.00030 0.00015 2.76842 R16 3.48131 -0.00019 -0.00191 0.00053 -0.00117 3.48014 R17 2.09040 0.00044 0.00024 0.00089 0.00112 2.09152 R18 2.09448 0.00014 0.00012 0.00007 0.00019 2.09467 R19 2.09105 -0.00032 -0.00041 -0.00061 -0.00102 2.09003 R20 2.10414 -0.00033 -0.00041 -0.00046 -0.00087 2.10327 A1 2.09852 -0.00013 -0.00005 -0.00021 -0.00029 2.09823 A2 2.09308 -0.00003 -0.00036 -0.00031 -0.00065 2.09242 A3 2.09159 0.00017 0.00041 0.00052 0.00095 2.09253 A4 2.09978 0.00003 -0.00018 -0.00003 -0.00004 2.09973 A5 2.09067 -0.00010 -0.00033 -0.00033 -0.00074 2.08994 A6 2.09270 0.00007 0.00050 0.00036 0.00078 2.09349 A7 2.08183 0.00000 0.00019 -0.00002 0.00005 2.08188 A8 2.09475 -0.00006 0.00112 0.00023 0.00071 2.09547 A9 2.10618 0.00006 -0.00132 -0.00019 -0.00076 2.10543 A10 2.09521 0.00003 0.00019 -0.00001 0.00010 2.09531 A11 2.08250 0.00002 -0.00132 -0.00008 -0.00075 2.08175 A12 2.10472 -0.00005 0.00110 0.00015 0.00068 2.10540 A13 2.09839 0.00010 -0.00017 0.00013 0.00010 2.09849 A14 2.09308 -0.00003 0.00046 -0.00014 0.00025 2.09333 A15 2.09171 -0.00006 -0.00029 0.00001 -0.00035 2.09137 A16 2.09249 -0.00003 -0.00006 0.00016 0.00007 2.09256 A17 2.09437 0.00012 0.00041 0.00033 0.00076 2.09513 A18 2.09631 -0.00009 -0.00036 -0.00049 -0.00083 2.09548 A19 2.08536 -0.00006 -0.00330 0.00176 -0.00068 2.08468 A20 1.91625 -0.00004 -0.00156 -0.00068 -0.00256 1.91369 A21 1.77840 -0.00027 -0.00287 -0.00049 -0.00164 1.77676 A22 1.80068 0.00007 0.00105 -0.00012 0.00067 1.80134 A23 1.90096 0.00004 -0.00213 0.00065 -0.00091 1.90005 A24 1.96524 -0.00009 0.00061 -0.00132 -0.00067 1.96458 A25 1.97803 -0.00004 0.00071 -0.00057 -0.00016 1.97788 A26 1.91374 0.00013 0.00093 0.00113 0.00188 1.91562 A27 1.79587 -0.00007 -0.00033 -0.00031 -0.00082 1.79505 A28 1.90201 0.00005 0.00012 0.00059 0.00075 1.90276 A29 1.98303 0.00015 -0.00073 -0.00050 -0.00013 1.98290 A30 1.96178 -0.00010 0.00026 -0.00017 -0.00018 1.96160 A31 1.91605 0.00010 -0.00024 0.00115 0.00060 1.91666 A32 1.86801 0.00004 0.00138 0.00166 0.00248 1.87049 A33 1.89686 -0.00016 0.00011 -0.00140 -0.00143 1.89543 A34 1.83076 -0.00006 -0.00082 -0.00082 -0.00149 1.82927 D1 -0.00567 0.00003 -0.00007 0.00097 0.00092 -0.00474 D2 -3.13881 0.00001 0.00053 -0.00019 0.00032 -3.13849 D3 3.13395 0.00004 -0.00052 0.00197 0.00148 3.13544 D4 0.00081 0.00002 0.00008 0.00082 0.00088 0.00169 D5 -0.00983 0.00000 -0.00087 -0.00017 -0.00101 -0.01085 D6 3.13756 -0.00001 -0.00111 0.00035 -0.00075 3.13681 D7 3.13373 0.00000 -0.00042 -0.00117 -0.00157 3.13216 D8 -0.00206 -0.00002 -0.00066 -0.00065 -0.00131 -0.00337 D9 0.01642 -0.00004 0.00136 -0.00043 0.00085 0.01727 D10 -3.09438 0.00000 0.00197 -0.00117 0.00077 -3.09361 D11 -3.13363 -0.00002 0.00077 0.00073 0.00145 -3.13218 D12 0.03875 0.00002 0.00138 -0.00002 0.00137 0.04012 D13 -0.01184 0.00001 -0.00172 -0.00091 -0.00254 -0.01438 D14 3.08818 0.00012 -0.00248 0.00068 -0.00162 3.08657 D15 3.09876 -0.00003 -0.00231 -0.00015 -0.00243 3.09633 D16 -0.08441 0.00008 -0.00307 0.00144 -0.00151 -0.08592 D17 -2.47839 0.00006 0.00137 0.00298 0.00472 -2.47367 D18 -0.35373 0.00016 0.00287 0.00467 0.00777 -0.34595 D19 1.67681 0.00009 0.00196 0.00429 0.00621 1.68301 D20 0.69443 0.00010 0.00197 0.00222 0.00462 0.69905 D21 2.81909 0.00019 0.00347 0.00391 0.00768 2.82677 D22 -1.43356 0.00012 0.00256 0.00353 0.00611 -1.42745 D23 -0.00351 0.00003 0.00080 0.00171 0.00247 -0.00104 D24 3.13664 0.00003 0.00098 0.00042 0.00140 3.13804 D25 -3.10299 -0.00008 0.00159 0.00011 0.00157 -3.10143 D26 0.03716 -0.00008 0.00177 -0.00118 0.00050 0.03766 D27 -0.83261 -0.00012 -0.00119 -0.00072 -0.00200 -0.83461 D28 1.29405 0.00000 -0.00105 0.00030 -0.00069 1.29337 D29 -2.82012 -0.00004 0.00016 -0.00042 -0.00034 -2.82046 D30 2.26717 -0.00001 -0.00196 0.00087 -0.00108 2.26609 D31 -1.88934 0.00012 -0.00182 0.00189 0.00023 -1.88912 D32 0.27967 0.00008 -0.00062 0.00117 0.00057 0.28024 D33 0.01440 -0.00004 0.00050 -0.00116 -0.00068 0.01372 D34 -3.13300 -0.00002 0.00074 -0.00169 -0.00094 -3.13394 D35 -3.12575 -0.00004 0.00032 0.00013 0.00038 -3.12537 D36 0.01003 -0.00002 0.00055 -0.00040 0.00013 0.01016 D37 1.42111 0.00004 -0.00707 0.00612 -0.00078 1.42033 D38 -0.47889 0.00010 -0.00643 0.00671 0.00009 -0.47879 D39 1.10553 0.00002 0.00643 -0.00405 0.00279 1.10833 D40 -1.05209 0.00003 0.00644 -0.00357 0.00300 -1.04909 D41 -3.07401 -0.00005 0.00606 -0.00457 0.00175 -3.07226 D42 -0.39838 -0.00003 0.00250 -0.00568 -0.00319 -0.40157 D43 -2.57440 -0.00004 0.00155 -0.00636 -0.00472 -2.57912 D44 1.74023 0.00008 0.00175 -0.00557 -0.00355 1.73669 D45 -2.38582 0.00008 0.00485 -0.00473 -0.00008 -2.38590 D46 1.72134 0.00007 0.00391 -0.00541 -0.00161 1.71973 D47 -0.24721 0.00019 0.00411 -0.00462 -0.00044 -0.24764 Item Value Threshold Converged? Maximum Force 0.001214 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.015939 0.001800 NO RMS Displacement 0.002976 0.001200 NO Predicted change in Energy=-6.633018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017172 -0.723961 -0.513156 2 6 0 -0.693482 -1.061525 -0.798450 3 6 0 0.351033 -0.183636 -0.460560 4 6 0 0.048609 1.029949 0.187529 5 6 0 -1.282425 1.359811 0.473478 6 6 0 -2.314440 0.489694 0.117188 7 1 0 -2.821764 -1.406821 -0.783192 8 1 0 -0.471342 -2.006001 -1.291458 9 1 0 -1.513958 2.297358 0.977748 10 1 0 -3.348195 0.752067 0.334320 11 8 0 2.159009 1.157032 1.297340 12 16 0 2.977846 -0.049074 0.468811 13 8 0 4.070208 0.541640 -0.308352 14 6 0 1.169702 1.935045 0.612494 15 1 0 1.634902 2.464357 -0.240967 16 1 0 0.867756 2.678331 1.377359 17 6 0 1.750511 -0.519951 -0.820935 18 1 0 1.886049 -1.599002 -1.022196 19 1 0 2.026197 -0.015927 -1.774211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395527 0.000000 3 C 2.429633 1.405657 0.000000 4 C 2.799038 2.428398 1.408640 0.000000 5 C 2.419795 2.797771 2.433688 1.400796 0.000000 6 C 1.399522 2.423258 2.809255 2.425041 1.396101 7 H 1.089304 2.156164 3.415686 3.888340 3.406322 8 H 2.153827 1.088319 2.165112 3.416833 3.886070 9 H 3.406522 3.887178 3.420855 2.161570 1.089445 10 H 2.160670 3.408780 3.897648 3.411312 2.157805 11 O 4.925091 4.177444 2.855937 2.387806 3.544480 12 S 5.135167 4.013684 2.789621 3.134301 4.487192 13 O 6.220924 5.050058 3.792289 4.081373 5.470955 14 C 4.300415 3.800217 2.512065 1.502213 2.522528 15 H 4.855626 4.261925 2.951001 2.181160 3.200196 16 H 4.844837 4.599797 3.440319 2.191771 2.679324 17 C 3.785734 2.503380 1.483751 2.513098 3.795749 18 H 4.032363 2.644414 2.162168 3.427974 4.585940 19 H 4.294230 3.072791 2.135411 2.975422 4.229863 6 7 8 9 10 6 C 0.000000 7 H 2.159822 0.000000 8 H 3.407314 2.478272 0.000000 9 H 2.156150 4.304905 4.975464 0.000000 10 H 1.088410 2.487319 4.304228 2.483214 0.000000 11 O 4.674381 5.975789 4.860597 3.859167 5.605418 12 S 5.331248 6.086581 4.338780 5.093237 6.377987 13 O 6.399025 7.177830 5.299307 5.993289 7.449162 14 C 3.804420 5.389601 4.674388 2.732528 4.678484 15 H 4.429996 5.928060 5.052118 3.380603 5.300392 16 H 4.062576 5.913459 5.555063 2.444870 4.751070 17 C 4.292235 4.657645 2.714105 4.672178 5.380469 18 H 4.827521 4.717792 2.407373 5.544497 5.896183 19 H 4.761741 5.139984 3.229729 5.045519 5.824072 11 12 13 14 15 11 O 0.000000 12 S 1.676796 0.000000 13 O 2.570921 1.464985 0.000000 14 C 1.432845 2.688263 3.347010 0.000000 15 H 2.085707 2.936770 3.103562 1.106787 0.000000 16 H 1.997019 3.566045 4.202710 1.108451 1.803684 17 C 2.732441 1.841609 2.602059 2.901562 3.042338 18 H 3.612544 2.411929 3.140457 3.959148 4.145392 19 H 3.290576 2.436777 2.576355 3.199411 2.942066 16 17 18 19 16 H 0.000000 17 C 3.980045 0.000000 18 H 5.009028 1.105996 0.000000 19 H 4.305044 1.113004 1.758208 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 2.999349 -0.929344 -0.159524 2 6 0 1.726437 -1.489219 -0.042340 3 6 0 0.605290 -0.665867 0.160126 4 6 0 0.778313 0.730723 0.222305 5 6 0 2.058962 1.285055 0.100313 6 6 0 3.168654 0.457733 -0.081947 7 1 0 3.864164 -1.574221 -0.310560 8 1 0 1.604028 -2.569044 -0.100930 9 1 0 2.190251 2.365622 0.145352 10 1 0 4.163285 0.891001 -0.169260 11 8 0 -1.417734 1.207183 -0.585150 12 16 0 -2.090571 -0.324417 -0.470535 13 8 0 -3.152311 -0.321699 0.538860 14 6 0 -0.427672 1.614618 0.367122 15 1 0 -0.855550 1.585368 1.387436 16 1 0 -0.234949 2.669452 0.086324 17 6 0 -0.737104 -1.270312 0.344900 18 1 0 -0.788204 -2.307428 -0.035897 19 1 0 -0.966895 -1.354272 1.430684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4260297 0.6886026 0.5673976 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 341.1256497310 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000397 0.000050 0.000100 Ang= 0.05 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) = -0.789643631528E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 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 -0.000020783 -0.000005816 -0.000015720 2 6 0.000074201 0.000095864 0.000084860 3 6 -0.000079944 -0.000022617 0.000068536 4 6 0.000030271 -0.000148481 0.000020092 5 6 -0.000151776 -0.000078422 -0.000045242 6 6 0.000028763 0.000010306 -0.000014369 7 1 0.000030816 -0.000006219 0.000001360 8 1 -0.000006877 -0.000001058 -0.000043696 9 1 -0.000014987 0.000031538 -0.000003167 10 1 -0.000000680 0.000018944 0.000011599 11 8 -0.000136977 0.000547860 0.000422444 12 16 0.000224368 -0.000589268 -0.000328194 13 8 0.000069930 0.000066928 -0.000027100 14 6 -0.000067844 -0.000181555 -0.000144216 15 1 0.000090772 0.000086055 -0.000076243 16 1 -0.000017364 0.000097596 0.000090010 17 6 -0.000089144 0.000052394 0.000008279 18 1 -0.000049541 0.000054823 -0.000048509 19 1 0.000086796 -0.000028872 0.000039278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589268 RMS 0.000147114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619323 RMS 0.000079133 Search for a local minimum. Step number 20 out of a maximum of 111 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 18 19 20 DE= -9.19D-06 DEPred=-6.63D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.9008D+00 6.1119D-02 Trust test= 1.39D+00 RLast= 2.04D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00080 0.00537 0.01052 0.01857 0.01902 Eigenvalues --- 0.02021 0.02041 0.02148 0.02153 0.02193 Eigenvalues --- 0.02287 0.04657 0.06219 0.07005 0.07457 Eigenvalues --- 0.07746 0.08507 0.09817 0.10273 0.11704 Eigenvalues --- 0.15066 0.15933 0.16001 0.16005 0.16069 Eigenvalues --- 0.18534 0.21810 0.21997 0.22688 0.23231 Eigenvalues --- 0.24704 0.28868 0.31879 0.32582 0.33649 Eigenvalues --- 0.33685 0.33726 0.33836 0.36374 0.37183 Eigenvalues --- 0.38088 0.39451 0.40050 0.41352 0.41975 Eigenvalues --- 0.44153 0.48130 0.49121 0.50427 0.57429 Eigenvalues --- 0.61174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.27320407D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13165 0.03643 -0.44713 0.36801 -0.08896 Iteration 1 RMS(Cart)= 0.00772011 RMS(Int)= 0.00008808 Iteration 2 RMS(Cart)= 0.00004525 RMS(Int)= 0.00008063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 -0.00003 0.00052 -0.00022 0.00031 2.63748 R2 2.64471 -0.00002 0.00007 -0.00027 -0.00016 2.64456 R3 2.05849 -0.00002 0.00008 -0.00015 -0.00007 2.05842 R4 2.65631 -0.00010 -0.00034 -0.00029 -0.00065 2.65566 R5 2.05662 0.00002 0.00007 0.00002 0.00009 2.05671 R6 2.66194 -0.00008 0.00009 -0.00003 0.00001 2.66195 R7 2.80388 0.00000 -0.00028 -0.00002 -0.00035 2.80354 R8 2.64712 0.00013 -0.00023 0.00006 -0.00018 2.64694 R9 2.83877 0.00013 -0.00036 0.00036 0.00004 2.83881 R10 2.63825 -0.00005 0.00048 -0.00024 0.00026 2.63851 R11 2.05875 0.00003 0.00000 0.00005 0.00006 2.05881 R12 2.05680 0.00001 0.00008 -0.00005 0.00002 2.05682 R13 3.16869 0.00062 0.00153 0.00078 0.00234 3.17102 R14 2.70769 0.00009 0.00023 0.00043 0.00074 2.70842 R15 2.76842 0.00009 0.00008 0.00001 0.00009 2.76851 R16 3.48014 -0.00001 -0.00017 0.00022 -0.00001 3.48013 R17 2.09152 0.00014 0.00014 0.00023 0.00037 2.09190 R18 2.09467 0.00013 0.00004 0.00037 0.00041 2.09508 R19 2.09003 -0.00005 -0.00038 -0.00002 -0.00040 2.08962 R20 2.10327 -0.00003 -0.00029 0.00008 -0.00021 2.10306 A1 2.09823 -0.00002 0.00000 -0.00003 -0.00002 2.09821 A2 2.09242 -0.00002 -0.00026 -0.00011 -0.00037 2.09205 A3 2.09253 0.00003 0.00026 0.00014 0.00039 2.09292 A4 2.09973 0.00005 -0.00025 0.00005 -0.00025 2.09948 A5 2.08994 -0.00003 -0.00009 -0.00009 -0.00016 2.08978 A6 2.09349 -0.00002 0.00034 0.00004 0.00040 2.09389 A7 2.08188 0.00002 0.00028 0.00008 0.00042 2.08230 A8 2.09547 -0.00007 0.00167 -0.00001 0.00186 2.09733 A9 2.10543 0.00005 -0.00196 -0.00008 -0.00229 2.10314 A10 2.09531 -0.00005 0.00009 -0.00021 -0.00009 2.09522 A11 2.08175 -0.00003 -0.00162 -0.00017 -0.00195 2.07980 A12 2.10540 0.00008 0.00150 0.00040 0.00205 2.10745 A13 2.09849 0.00002 -0.00020 0.00004 -0.00019 2.09829 A14 2.09333 0.00000 0.00028 -0.00004 0.00026 2.09358 A15 2.09137 -0.00002 -0.00008 0.00000 -0.00006 2.09131 A16 2.09256 -0.00002 0.00005 0.00006 0.00012 2.09268 A17 2.09513 0.00003 0.00024 0.00007 0.00030 2.09543 A18 2.09548 -0.00001 -0.00028 -0.00013 -0.00042 2.09506 A19 2.08468 -0.00013 -0.00064 0.00024 -0.00057 2.08411 A20 1.91369 0.00000 -0.00071 -0.00035 -0.00099 1.91270 A21 1.77676 -0.00007 -0.00109 0.00004 -0.00146 1.77530 A22 1.80134 0.00002 -0.00005 -0.00001 0.00002 1.80136 A23 1.90005 0.00007 -0.00147 0.00062 -0.00091 1.89914 A24 1.96458 0.00001 0.00043 0.00024 0.00064 1.96522 A25 1.97788 0.00002 0.00048 0.00006 0.00059 1.97847 A26 1.91562 -0.00003 0.00050 -0.00045 0.00005 1.91568 A27 1.79505 -0.00006 -0.00011 -0.00020 -0.00028 1.79477 A28 1.90276 -0.00002 0.00013 -0.00032 -0.00020 1.90256 A29 1.98290 0.00011 -0.00193 -0.00009 -0.00239 1.98051 A30 1.96160 -0.00006 0.00090 -0.00028 0.00072 1.96232 A31 1.91666 0.00004 0.00057 0.00063 0.00129 1.91795 A32 1.87049 0.00000 0.00113 0.00073 0.00203 1.87252 A33 1.89543 -0.00009 0.00021 -0.00070 -0.00041 1.89503 A34 1.82927 -0.00001 -0.00080 -0.00034 -0.00118 1.82809 D1 -0.00474 0.00001 0.00008 0.00012 0.00019 -0.00455 D2 -3.13849 0.00003 0.00037 0.00066 0.00103 -3.13747 D3 3.13544 0.00000 -0.00008 0.00023 0.00015 3.13559 D4 0.00169 0.00002 0.00021 0.00077 0.00098 0.00267 D5 -0.01085 0.00000 -0.00050 0.00003 -0.00048 -0.01132 D6 3.13681 -0.00001 -0.00054 0.00003 -0.00051 3.13630 D7 3.13216 0.00001 -0.00034 -0.00008 -0.00043 3.13173 D8 -0.00337 0.00000 -0.00038 -0.00009 -0.00046 -0.00383 D9 0.01727 -0.00001 0.00063 -0.00006 0.00059 0.01786 D10 -3.09361 0.00003 0.00114 -0.00001 0.00112 -3.09249 D11 -3.13218 -0.00003 0.00035 -0.00061 -0.00025 -3.13243 D12 0.04012 0.00001 0.00085 -0.00056 0.00028 0.04040 D13 -0.01438 0.00000 -0.00094 -0.00013 -0.00108 -0.01546 D14 3.08657 0.00005 -0.00138 0.00059 -0.00081 3.08576 D15 3.09633 -0.00005 -0.00137 -0.00018 -0.00154 3.09478 D16 -0.08592 0.00001 -0.00181 0.00053 -0.00127 -0.08718 D17 -2.47367 0.00000 0.01158 0.00103 0.01254 -2.46113 D18 -0.34595 0.00004 0.01232 0.00172 0.01398 -0.33197 D19 1.68301 0.00001 0.01221 0.00153 0.01378 1.69679 D20 0.69905 0.00004 0.01205 0.00108 0.01303 0.71208 D21 2.82677 0.00008 0.01278 0.00178 0.01447 2.84124 D22 -1.42745 0.00005 0.01267 0.00158 0.01427 -1.41318 D23 -0.00104 0.00001 0.00052 0.00028 0.00081 -0.00024 D24 3.13804 0.00002 0.00064 0.00036 0.00100 3.13904 D25 -3.10143 -0.00004 0.00103 -0.00043 0.00062 -3.10081 D26 0.03766 -0.00003 0.00114 -0.00035 0.00081 0.03847 D27 -0.83461 -0.00006 -0.00581 -0.00040 -0.00617 -0.84078 D28 1.29337 -0.00004 -0.00592 -0.00039 -0.00632 1.28705 D29 -2.82046 -0.00005 -0.00503 -0.00058 -0.00560 -2.82606 D30 2.26609 -0.00001 -0.00628 0.00030 -0.00595 2.26015 D31 -1.88912 0.00001 -0.00639 0.00032 -0.00609 -1.89521 D32 0.28024 0.00000 -0.00550 0.00013 -0.00537 0.27487 D33 0.01372 -0.00001 0.00020 -0.00023 -0.00003 0.01369 D34 -3.13394 0.00000 0.00023 -0.00023 0.00001 -3.13393 D35 -3.12537 -0.00002 0.00008 -0.00031 -0.00022 -3.12559 D36 0.01016 -0.00001 0.00012 -0.00031 -0.00018 0.00997 D37 1.42033 0.00005 0.00638 0.00315 0.00947 1.42980 D38 -0.47879 0.00006 0.00717 0.00326 0.01044 -0.46835 D39 1.10833 -0.00004 0.00185 -0.00204 -0.00029 1.10804 D40 -1.04909 -0.00008 0.00196 -0.00245 -0.00052 -1.04961 D41 -3.07226 -0.00002 0.00166 -0.00179 -0.00018 -3.07244 D42 -0.40157 -0.00001 -0.01311 -0.00260 -0.01571 -0.41728 D43 -2.57912 -0.00001 -0.01379 -0.00273 -0.01653 -2.59565 D44 1.73669 0.00005 -0.01354 -0.00237 -0.01597 1.72072 D45 -2.38590 0.00001 -0.01194 -0.00224 -0.01414 -2.40004 D46 1.71973 0.00001 -0.01262 -0.00237 -0.01496 1.70478 D47 -0.24764 0.00007 -0.01238 -0.00200 -0.01440 -0.26204 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.032664 0.001800 NO RMS Displacement 0.007728 0.001200 NO Predicted change in Energy=-2.603320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017197 -0.726289 -0.509593 2 6 0 -0.693398 -1.062469 -0.796822 3 6 0 0.350038 -0.182752 -0.461791 4 6 0 0.047416 1.030962 0.185973 5 6 0 -1.283478 1.359745 0.473337 6 6 0 -2.314970 0.487780 0.119531 7 1 0 -2.821028 -1.410859 -0.777398 8 1 0 -0.471072 -2.006980 -1.289781 9 1 0 -1.515608 2.297763 0.976520 10 1 0 -3.348640 0.749540 0.337863 11 8 0 2.156233 1.157406 1.297900 12 16 0 2.972105 -0.056406 0.475217 13 8 0 4.074982 0.526519 -0.293012 14 6 0 1.170234 1.935516 0.607596 15 1 0 1.638510 2.459408 -0.247780 16 1 0 0.869849 2.683630 1.368671 17 6 0 1.749968 -0.514245 -0.824119 18 1 0 1.886661 -1.590242 -1.039288 19 1 0 2.028438 0.001358 -1.770235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395694 0.000000 3 C 2.429304 1.405314 0.000000 4 C 2.798994 2.428403 1.408645 0.000000 5 C 2.419924 2.797967 2.433544 1.400698 0.000000 6 C 1.399438 2.423317 2.808882 2.424939 1.396237 7 H 1.089266 2.156053 3.415190 3.888257 3.406559 8 H 2.153918 1.088365 2.165086 3.416983 3.886313 9 H 3.406613 3.887406 3.420867 2.161665 1.089475 10 H 2.160785 3.408988 3.897286 3.411079 2.157683 11 O 4.922687 4.175655 2.855673 2.387358 3.542945 12 S 5.129495 4.008261 2.787325 3.133662 4.485028 13 O 6.223430 5.051352 3.795624 4.087197 5.476738 14 C 4.300352 3.799135 2.510651 1.502233 2.523934 15 H 4.856068 4.259442 2.947366 2.181783 3.204259 16 H 4.846695 4.600691 3.440485 2.192369 2.681625 17 C 3.786214 2.504263 1.483567 2.511301 3.794341 18 H 4.033249 2.644624 2.162346 3.428527 4.586964 19 H 4.299517 3.080203 2.136106 2.968381 4.224644 6 7 8 9 10 6 C 0.000000 7 H 2.159955 0.000000 8 H 3.407337 2.477941 0.000000 9 H 2.156258 4.305140 4.975740 0.000000 10 H 1.088422 2.487872 4.304419 2.482918 0.000000 11 O 4.672109 5.972937 4.859235 3.858253 5.602825 12 S 5.326895 6.079801 4.333062 5.092444 6.373400 13 O 6.403373 7.179347 5.298941 6.000310 7.453718 14 C 3.805364 5.389491 4.673029 2.735156 4.679692 15 H 4.433084 5.928485 5.048239 3.387255 5.304553 16 H 4.065117 5.915490 5.555831 2.448077 4.753832 17 C 4.291649 4.658338 2.716270 4.670511 5.379884 18 H 4.828533 4.718379 2.407348 5.545764 5.897415 19 H 4.761619 5.147563 3.242192 5.037698 5.823815 11 12 13 14 15 11 O 0.000000 12 S 1.678032 0.000000 13 O 2.571112 1.465031 0.000000 14 C 1.433236 2.689240 3.351705 0.000000 15 H 2.086234 2.937774 3.110386 1.106984 0.000000 16 H 1.997286 3.567287 4.205615 1.108667 1.803893 17 C 2.731744 1.841605 2.602106 2.896071 3.031039 18 H 3.617276 2.413414 3.134702 3.956825 4.133730 19 H 3.281193 2.436370 2.578047 3.183011 2.917519 16 17 18 19 16 H 0.000000 17 C 3.976096 0.000000 18 H 5.009806 1.105782 0.000000 19 H 4.288315 1.112892 1.757150 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 2.997308 -0.931267 -0.163646 2 6 0 1.724109 -1.489827 -0.041433 3 6 0 0.605063 -0.665131 0.164770 4 6 0 0.779439 0.731382 0.224968 5 6 0 2.060139 1.284358 0.098559 6 6 0 3.168340 0.455571 -0.087128 7 1 0 3.860591 -1.577411 -0.317729 8 1 0 1.600620 -2.569668 -0.098300 9 1 0 2.192956 2.364795 0.142957 10 1 0 4.163025 0.888045 -0.177849 11 8 0 -1.415963 1.208981 -0.582241 12 16 0 -2.086832 -0.325261 -0.473482 13 8 0 -3.157825 -0.323331 0.526162 14 6 0 -0.427088 1.614064 0.372851 15 1 0 -0.856095 1.580748 1.392781 16 1 0 -0.235520 2.670379 0.096008 17 6 0 -0.738105 -1.265211 0.356540 18 1 0 -0.790743 -2.307455 -0.009125 19 1 0 -0.970456 -1.334102 1.442723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4264764 0.6887349 0.5676086 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 341.1329284846 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000237 0.000154 0.000208 Ang= 0.04 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) = -0.789663691976E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 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 0.000042719 -0.000025129 -0.000008790 2 6 -0.000057158 0.000002108 -0.000013187 3 6 0.000012135 -0.000005735 -0.000024522 4 6 -0.000027960 0.000039568 0.000015079 5 6 -0.000074169 -0.000037522 -0.000013599 6 6 0.000043795 0.000041299 0.000011800 7 1 -0.000004310 0.000008818 0.000003334 8 1 0.000007751 0.000011479 -0.000007795 9 1 0.000010217 0.000007935 0.000001535 10 1 -0.000007316 -0.000009001 0.000001110 11 8 -0.000123992 0.000451208 0.000150570 12 16 0.000131648 -0.000265183 -0.000224666 13 8 0.000013746 -0.000003965 0.000029028 14 6 0.000039341 -0.000131488 0.000094463 15 1 0.000012168 0.000004439 0.000022582 16 1 -0.000017164 -0.000002301 -0.000005355 17 6 -0.000028323 -0.000058271 -0.000032160 18 1 0.000002755 -0.000028398 0.000025438 19 1 0.000024118 0.000000138 -0.000024868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451208 RMS 0.000087692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382307 RMS 0.000045462 Search for a local minimum. Step number 21 out of a maximum of 111 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 18 19 20 21 DE= -2.01D-06 DEPred=-2.60D-06 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 2.9008D+00 1.6427D-01 Trust test= 7.71D-01 RLast= 5.48D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00105 0.00528 0.01142 0.01848 0.01953 Eigenvalues --- 0.02021 0.02067 0.02150 0.02156 0.02189 Eigenvalues --- 0.02275 0.04516 0.06040 0.06907 0.07416 Eigenvalues --- 0.07737 0.08456 0.09664 0.10264 0.11427 Eigenvalues --- 0.14817 0.15999 0.16003 0.16053 0.16082 Eigenvalues --- 0.18451 0.21820 0.21984 0.22672 0.23207 Eigenvalues --- 0.24662 0.28733 0.31107 0.32236 0.33649 Eigenvalues --- 0.33686 0.33727 0.33821 0.36337 0.37181 Eigenvalues --- 0.38088 0.39579 0.40104 0.41243 0.41888 Eigenvalues --- 0.44110 0.47640 0.48923 0.50041 0.55753 Eigenvalues --- 0.60899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.76491833D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81024 0.33169 -0.17660 0.07697 -0.04229 Iteration 1 RMS(Cart)= 0.00263978 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 -0.00004 0.00000 -0.00004 -0.00004 2.63744 R2 2.64456 0.00001 0.00015 -0.00013 0.00002 2.64458 R3 2.05842 0.00000 0.00002 -0.00004 -0.00002 2.05840 R4 2.65566 0.00001 0.00032 -0.00021 0.00011 2.65577 R5 2.05671 0.00000 0.00006 -0.00002 0.00004 2.05676 R6 2.66195 0.00008 0.00000 -0.00001 0.00000 2.66195 R7 2.80354 0.00004 0.00012 0.00003 0.00015 2.80368 R8 2.64694 0.00002 0.00006 0.00009 0.00014 2.64708 R9 2.83881 0.00005 -0.00017 0.00016 -0.00001 2.83880 R10 2.63851 -0.00004 -0.00003 -0.00005 -0.00008 2.63843 R11 2.05881 0.00001 0.00001 0.00003 0.00004 2.05885 R12 2.05682 0.00001 0.00001 0.00001 0.00002 2.05684 R13 3.17102 0.00038 -0.00011 0.00071 0.00060 3.17162 R14 2.70842 -0.00010 -0.00017 -0.00018 -0.00035 2.70807 R15 2.76851 -0.00001 0.00000 0.00006 0.00005 2.76856 R16 3.48013 0.00003 0.00014 -0.00028 -0.00015 3.47998 R17 2.09190 -0.00001 0.00014 0.00007 0.00021 2.09211 R18 2.09508 0.00000 -0.00011 0.00023 0.00012 2.09520 R19 2.08962 0.00002 -0.00005 0.00003 -0.00002 2.08960 R20 2.10306 0.00003 -0.00012 0.00012 0.00000 2.10306 A1 2.09821 0.00001 -0.00005 -0.00004 -0.00008 2.09813 A2 2.09205 0.00000 0.00004 -0.00003 0.00001 2.09206 A3 2.09292 -0.00002 0.00001 0.00007 0.00007 2.09300 A4 2.09948 0.00000 0.00008 0.00010 0.00018 2.09966 A5 2.08978 0.00001 -0.00004 -0.00007 -0.00010 2.08968 A6 2.09389 -0.00001 -0.00004 -0.00004 -0.00008 2.09381 A7 2.08230 -0.00001 -0.00012 0.00001 -0.00011 2.08219 A8 2.09733 -0.00002 -0.00048 -0.00029 -0.00076 2.09656 A9 2.10314 0.00004 0.00061 0.00027 0.00087 2.10401 A10 2.09522 -0.00002 0.00004 -0.00013 -0.00009 2.09513 A11 2.07980 0.00001 0.00039 0.00023 0.00061 2.08041 A12 2.10745 0.00001 -0.00042 -0.00008 -0.00050 2.10696 A13 2.09829 0.00000 0.00007 0.00008 0.00015 2.09844 A14 2.09358 -0.00001 -0.00010 -0.00002 -0.00011 2.09347 A15 2.09131 0.00001 0.00002 -0.00006 -0.00004 2.09127 A16 2.09268 0.00001 -0.00002 -0.00003 -0.00005 2.09263 A17 2.09543 -0.00002 0.00000 0.00006 0.00005 2.09548 A18 2.09506 0.00000 0.00002 -0.00002 -0.00001 2.09506 A19 2.08411 -0.00005 0.00003 -0.00006 -0.00005 2.08406 A20 1.91270 0.00001 -0.00008 -0.00029 -0.00036 1.91234 A21 1.77530 0.00001 0.00026 0.00030 0.00053 1.77582 A22 1.80136 0.00002 -0.00005 0.00033 0.00028 1.80164 A23 1.89914 0.00005 0.00015 0.00066 0.00081 1.89994 A24 1.96522 -0.00002 -0.00038 0.00012 -0.00026 1.96496 A25 1.97847 0.00000 -0.00016 -0.00015 -0.00030 1.97817 A26 1.91568 -0.00002 0.00024 -0.00024 0.00000 1.91568 A27 1.79477 -0.00001 0.00006 -0.00025 -0.00019 1.79458 A28 1.90256 0.00000 0.00015 -0.00018 -0.00003 1.90253 A29 1.98051 -0.00001 0.00067 0.00036 0.00101 1.98152 A30 1.96232 0.00001 -0.00030 -0.00024 -0.00054 1.96178 A31 1.91795 0.00001 -0.00003 0.00004 0.00002 1.91797 A32 1.87252 0.00001 -0.00028 0.00024 -0.00003 1.87249 A33 1.89503 -0.00003 -0.00028 -0.00028 -0.00055 1.89447 A34 1.82809 0.00000 0.00018 -0.00017 0.00000 1.82809 D1 -0.00455 0.00000 0.00009 0.00010 0.00019 -0.00436 D2 -3.13747 0.00001 -0.00021 0.00055 0.00034 -3.13712 D3 3.13559 0.00000 0.00024 -0.00011 0.00013 3.13571 D4 0.00267 0.00000 -0.00007 0.00035 0.00028 0.00296 D5 -0.01132 0.00000 0.00018 -0.00018 0.00000 -0.01132 D6 3.13630 0.00000 0.00024 -0.00033 -0.00008 3.13622 D7 3.13173 0.00000 0.00004 0.00002 0.00006 3.13179 D8 -0.00383 0.00000 0.00010 -0.00012 -0.00002 -0.00386 D9 0.01786 0.00000 -0.00033 0.00016 -0.00017 0.01769 D10 -3.09249 0.00000 -0.00064 0.00040 -0.00024 -3.09273 D11 -3.13243 0.00000 -0.00002 -0.00030 -0.00032 -3.13276 D12 0.04040 0.00000 -0.00033 -0.00006 -0.00039 0.04001 D13 -0.01546 -0.00001 0.00029 -0.00032 -0.00004 -0.01549 D14 3.08576 -0.00001 0.00059 0.00012 0.00070 3.08646 D15 3.09478 -0.00001 0.00059 -0.00058 0.00001 3.09479 D16 -0.08718 -0.00001 0.00088 -0.00013 0.00074 -0.08644 D17 -2.46113 -0.00004 -0.00306 -0.00140 -0.00447 -2.46559 D18 -0.33197 -0.00003 -0.00317 -0.00099 -0.00416 -0.33613 D19 1.69679 -0.00001 -0.00315 -0.00132 -0.00447 1.69232 D20 0.71208 -0.00004 -0.00337 -0.00114 -0.00452 0.70756 D21 2.84124 -0.00003 -0.00347 -0.00074 -0.00421 2.83703 D22 -1.41318 -0.00001 -0.00345 -0.00107 -0.00452 -1.41770 D23 -0.00024 0.00001 -0.00002 0.00024 0.00022 -0.00001 D24 3.13904 0.00000 -0.00023 0.00054 0.00030 3.13934 D25 -3.10081 0.00001 -0.00034 -0.00022 -0.00055 -3.10136 D26 0.03847 0.00000 -0.00055 0.00008 -0.00047 0.03800 D27 -0.84078 -0.00001 0.00083 0.00107 0.00190 -0.83888 D28 1.28705 -0.00001 0.00099 0.00131 0.00230 1.28935 D29 -2.82606 -0.00002 0.00075 0.00105 0.00180 -2.82426 D30 2.26015 -0.00001 0.00114 0.00151 0.00265 2.26280 D31 -1.89521 -0.00001 0.00129 0.00176 0.00305 -1.89216 D32 0.27487 -0.00002 0.00106 0.00150 0.00255 0.27742 D33 0.01369 0.00000 -0.00022 0.00001 -0.00021 0.01348 D34 -3.13393 0.00000 -0.00028 0.00016 -0.00012 -3.13405 D35 -3.12559 0.00000 0.00000 -0.00028 -0.00028 -3.12587 D36 0.00997 0.00000 -0.00006 -0.00014 -0.00020 0.00977 D37 1.42980 0.00006 -0.00252 0.00034 -0.00218 1.42762 D38 -0.46835 0.00003 -0.00256 -0.00006 -0.00261 -0.47096 D39 1.10804 -0.00006 0.00043 -0.00106 -0.00064 1.10740 D40 -1.04961 -0.00006 0.00065 -0.00149 -0.00084 -1.05046 D41 -3.07244 -0.00005 0.00035 -0.00106 -0.00071 -3.07315 D42 -0.41728 0.00003 0.00380 0.00115 0.00496 -0.41232 D43 -2.59565 0.00002 0.00395 0.00104 0.00499 -2.59066 D44 1.72072 0.00002 0.00402 0.00126 0.00527 1.72599 D45 -2.40004 0.00001 0.00381 0.00126 0.00508 -2.39497 D46 1.70478 0.00000 0.00395 0.00114 0.00510 1.70988 D47 -0.26204 0.00000 0.00402 0.00136 0.00538 -0.25666 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.011164 0.001800 NO RMS Displacement 0.002640 0.001200 NO Predicted change in Energy=-6.145533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017259 -0.725606 -0.510721 2 6 0 -0.693408 -1.062147 -0.797192 3 6 0 0.350345 -0.183143 -0.461027 4 6 0 0.047815 1.030453 0.186999 5 6 0 -1.283254 1.359708 0.473381 6 6 0 -2.314909 0.488375 0.118654 7 1 0 -2.821158 -1.409758 -0.779351 8 1 0 -0.471219 -2.006457 -1.290648 9 1 0 -1.515314 2.297787 0.976526 10 1 0 -3.348602 0.750588 0.336387 11 8 0 2.157784 1.157952 1.297761 12 16 0 2.974375 -0.054279 0.472820 13 8 0 4.073628 0.531627 -0.298384 14 6 0 1.170100 1.935297 0.609397 15 1 0 1.636917 2.461297 -0.245627 16 1 0 0.869205 2.681826 1.371918 17 6 0 1.750078 -0.516344 -0.822870 18 1 0 1.885804 -1.593241 -1.034057 19 1 0 2.028115 -0.004549 -1.771177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395674 0.000000 3 C 2.429462 1.405374 0.000000 4 C 2.799123 2.428377 1.408644 0.000000 5 C 2.419867 2.797794 2.433547 1.400774 0.000000 6 C 1.399450 2.423253 2.809012 2.425074 1.396197 7 H 1.089257 2.156032 3.415311 3.888376 3.406528 8 H 2.153858 1.088388 2.165112 3.416966 3.886163 9 H 3.406576 3.887256 3.420856 2.161680 1.089495 10 H 2.160837 3.408968 3.897427 3.411200 2.157651 11 O 4.924366 4.176956 2.856345 2.387890 3.544157 12 S 5.131709 4.010157 2.788227 3.134181 4.486286 13 O 6.222911 5.051095 3.794758 4.085535 5.475173 14 C 4.300503 3.799450 2.511094 1.502227 2.523637 15 H 4.855886 4.260199 2.948682 2.181679 3.202791 16 H 4.846297 4.600449 3.440487 2.192201 2.681127 17 C 3.786034 2.503834 1.483646 2.511994 3.794857 18 H 4.032440 2.643956 2.162030 3.428258 4.586415 19 H 4.298107 3.077961 2.136188 2.971072 4.226630 6 7 8 9 10 6 C 0.000000 7 H 2.160003 0.000000 8 H 3.407273 2.477839 0.000000 9 H 2.156216 4.305140 4.975613 0.000000 10 H 1.088432 2.488004 4.304402 2.482851 0.000000 11 O 4.673715 5.974730 4.860555 3.859283 5.604505 12 S 5.328830 6.082225 4.335082 5.093451 6.375458 13 O 6.402281 7.179024 5.299254 5.998415 7.452542 14 C 3.805220 5.389634 4.673491 2.734525 4.679395 15 H 4.431935 5.928268 5.049468 3.384812 5.302892 16 H 4.064539 5.915048 5.555717 2.447396 4.753093 17 C 4.291858 4.657926 2.715402 4.671182 5.380105 18 H 4.827822 4.717418 2.406687 5.545282 5.896665 19 H 4.761963 5.145268 3.238088 5.040487 5.824186 11 12 13 14 15 11 O 0.000000 12 S 1.678348 0.000000 13 O 2.571074 1.465060 0.000000 14 C 1.433050 2.689326 3.350348 0.000000 15 H 2.086159 2.938211 3.108693 1.107096 0.000000 16 H 1.997030 3.567407 4.204949 1.108730 1.804014 17 C 2.732502 1.841527 2.602348 2.897983 3.035187 18 H 3.616685 2.413311 3.137332 3.957746 4.137976 19 H 3.284296 2.435858 2.576961 3.188467 2.925873 16 17 18 19 16 H 0.000000 17 C 3.977603 0.000000 18 H 5.009829 1.105771 0.000000 19 H 4.294034 1.112890 1.757140 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 2.998154 -0.930701 -0.162219 2 6 0 1.724932 -1.489535 -0.041738 3 6 0 0.605229 -0.665249 0.162942 4 6 0 0.779147 0.731301 0.223579 5 6 0 2.060007 1.284547 0.099147 6 6 0 3.168691 0.456184 -0.085243 7 1 0 3.861772 -1.576635 -0.315237 8 1 0 1.601884 -2.569447 -0.098633 9 1 0 2.192482 2.365020 0.144170 10 1 0 4.163365 0.889010 -0.174517 11 8 0 -1.417073 1.208957 -0.582946 12 16 0 -2.088275 -0.325361 -0.472447 13 8 0 -3.156115 -0.322761 0.530604 14 6 0 -0.427208 1.614333 0.370715 15 1 0 -0.855433 1.582574 1.391144 16 1 0 -0.235254 2.670250 0.092373 17 6 0 -0.737635 -1.266918 0.352455 18 1 0 -0.789150 -2.307650 -0.017617 19 1 0 -0.969680 -1.340686 1.438381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4261053 0.6885997 0.5674471 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 341.1186619617 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000061 -0.000073 Ang= -0.01 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) = -0.789671262094E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9977 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 0.000057967 -0.000014893 -0.000009396 2 6 -0.000066938 -0.000000257 -0.000017140 3 6 0.000019768 0.000014478 0.000016277 4 6 -0.000025266 -0.000012539 -0.000022046 5 6 -0.000040436 -0.000032183 -0.000008454 6 6 0.000036076 0.000035257 0.000009734 7 1 -0.000008612 0.000010997 0.000003683 8 1 0.000007329 0.000013196 0.000003841 9 1 0.000010292 -0.000001001 0.000002958 10 1 -0.000003013 -0.000014687 -0.000001402 11 8 -0.000069165 0.000294705 0.000095028 12 16 0.000075474 -0.000181972 -0.000129167 13 8 -0.000016757 -0.000020253 0.000020573 14 6 0.000032489 -0.000072125 0.000035539 15 1 0.000003344 -0.000019804 0.000051790 16 1 -0.000010290 0.000001767 -0.000018873 17 6 -0.000021329 0.000029889 -0.000016674 18 1 0.000025387 -0.000048120 0.000032502 19 1 -0.000006321 0.000017546 -0.000048773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294705 RMS 0.000058262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231115 RMS 0.000030016 Search for a local minimum. Step number 22 out of a maximum of 111 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 18 19 20 21 22 DE= -7.57D-07 DEPred=-6.15D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.82D-02 DXMaxT set to 1.72D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00126 0.00643 0.00974 0.01856 0.01936 Eigenvalues --- 0.02021 0.02064 0.02151 0.02164 0.02198 Eigenvalues --- 0.02275 0.04900 0.05670 0.06729 0.07119 Eigenvalues --- 0.07723 0.08504 0.09954 0.10291 0.11856 Eigenvalues --- 0.13894 0.15838 0.16000 0.16015 0.16074 Eigenvalues --- 0.18139 0.21816 0.21988 0.22691 0.23224 Eigenvalues --- 0.24619 0.28059 0.29475 0.32695 0.33648 Eigenvalues --- 0.33685 0.33735 0.33849 0.36385 0.37148 Eigenvalues --- 0.38058 0.38786 0.40100 0.40588 0.41355 Eigenvalues --- 0.42260 0.45691 0.48420 0.49188 0.53496 Eigenvalues --- 0.61858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.96787510D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58372 -0.42102 -0.25037 0.08145 0.00622 Iteration 1 RMS(Cart)= 0.00087068 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 -0.00005 -0.00009 0.00000 -0.00010 2.63734 R2 2.64458 0.00000 -0.00002 0.00011 0.00009 2.64467 R3 2.05840 0.00000 -0.00003 0.00003 0.00000 2.05839 R4 2.65577 0.00001 -0.00004 0.00018 0.00014 2.65591 R5 2.05676 -0.00001 0.00000 0.00000 0.00001 2.05677 R6 2.66195 0.00000 -0.00007 0.00001 -0.00006 2.66190 R7 2.80368 0.00000 0.00000 -0.00010 -0.00009 2.80359 R8 2.64708 0.00000 0.00011 -0.00003 0.00008 2.64716 R9 2.83880 0.00003 0.00014 -0.00005 0.00008 2.83888 R10 2.63843 -0.00004 -0.00011 -0.00001 -0.00011 2.63832 R11 2.05885 0.00000 0.00003 0.00000 0.00003 2.05887 R12 2.05684 0.00000 0.00000 0.00002 0.00003 2.05686 R13 3.17162 0.00023 0.00041 0.00045 0.00085 3.17247 R14 2.70807 -0.00007 -0.00008 -0.00035 -0.00042 2.70765 R15 2.76856 -0.00003 0.00004 -0.00011 -0.00007 2.76849 R16 3.47998 0.00000 0.00009 0.00004 0.00013 3.48011 R17 2.09211 -0.00005 0.00012 -0.00006 0.00006 2.09216 R18 2.09520 -0.00001 0.00011 -0.00007 0.00004 2.09523 R19 2.08960 0.00004 0.00001 0.00003 0.00004 2.08964 R20 2.10306 0.00005 0.00001 0.00003 0.00004 2.10310 A1 2.09813 0.00001 -0.00003 0.00000 -0.00003 2.09810 A2 2.09206 0.00001 0.00001 0.00009 0.00010 2.09216 A3 2.09300 -0.00002 0.00002 -0.00009 -0.00007 2.09293 A4 2.09966 0.00000 0.00008 -0.00006 0.00002 2.09968 A5 2.08968 0.00001 -0.00002 0.00008 0.00006 2.08974 A6 2.09381 -0.00001 -0.00007 -0.00001 -0.00008 2.09373 A7 2.08219 -0.00001 -0.00001 0.00002 0.00000 2.08219 A8 2.09656 -0.00001 -0.00029 0.00014 -0.00015 2.09641 A9 2.10401 0.00002 0.00030 -0.00015 0.00015 2.10416 A10 2.09513 0.00000 -0.00007 0.00003 -0.00005 2.09509 A11 2.08041 0.00001 0.00014 -0.00001 0.00013 2.08054 A12 2.10696 -0.00001 -0.00005 -0.00002 -0.00007 2.10688 A13 2.09844 0.00000 0.00006 -0.00001 0.00005 2.09849 A14 2.09347 -0.00001 -0.00007 -0.00007 -0.00014 2.09333 A15 2.09127 0.00001 0.00001 0.00008 0.00009 2.09136 A16 2.09263 0.00001 -0.00002 0.00003 0.00001 2.09264 A17 2.09548 -0.00002 0.00001 -0.00010 -0.00009 2.09539 A18 2.09506 0.00001 0.00001 0.00007 0.00008 2.09514 A19 2.08406 -0.00005 -0.00015 0.00020 0.00006 2.08412 A20 1.91234 0.00000 -0.00017 0.00002 -0.00015 1.91219 A21 1.77582 0.00001 0.00025 0.00017 0.00043 1.77625 A22 1.80164 -0.00001 0.00009 -0.00016 -0.00008 1.80157 A23 1.89994 0.00004 0.00041 0.00035 0.00076 1.90071 A24 1.96496 0.00000 -0.00003 -0.00028 -0.00031 1.96465 A25 1.97817 0.00000 -0.00006 -0.00020 -0.00026 1.97791 A26 1.91568 -0.00002 -0.00016 0.00004 -0.00012 1.91556 A27 1.79458 -0.00001 -0.00005 0.00015 0.00010 1.79468 A28 1.90253 0.00000 -0.00012 -0.00002 -0.00013 1.90240 A29 1.98152 0.00000 0.00030 -0.00037 -0.00006 1.98147 A30 1.96178 0.00001 -0.00024 0.00024 0.00000 1.96178 A31 1.91797 -0.00001 0.00022 0.00013 0.00034 1.91831 A32 1.87249 -0.00002 0.00003 -0.00029 -0.00026 1.87223 A33 1.89447 0.00001 -0.00033 0.00022 -0.00011 1.89436 A34 1.82809 0.00001 -0.00002 0.00010 0.00008 1.82817 D1 -0.00436 0.00000 0.00006 0.00007 0.00013 -0.00423 D2 -3.13712 0.00000 0.00034 -0.00021 0.00012 -3.13700 D3 3.13571 0.00000 -0.00002 0.00020 0.00018 3.13590 D4 0.00296 0.00000 0.00026 -0.00008 0.00017 0.00313 D5 -0.01132 0.00000 0.00007 0.00020 0.00028 -0.01104 D6 3.13622 0.00000 0.00000 0.00029 0.00028 3.13650 D7 3.13179 0.00000 0.00016 0.00007 0.00023 3.13201 D8 -0.00386 0.00000 0.00008 0.00015 0.00023 -0.00362 D9 0.01769 0.00000 -0.00017 -0.00040 -0.00057 0.01712 D10 -3.09273 0.00001 -0.00017 -0.00060 -0.00077 -3.09350 D11 -3.13276 0.00000 -0.00045 -0.00011 -0.00056 -3.13332 D12 0.04001 0.00001 -0.00045 -0.00031 -0.00076 0.03925 D13 -0.01549 0.00000 0.00014 0.00046 0.00060 -0.01490 D14 3.08646 -0.00001 0.00062 0.00041 0.00103 3.08749 D15 3.09479 -0.00001 0.00013 0.00066 0.00079 3.09558 D16 -0.08644 -0.00001 0.00061 0.00061 0.00122 -0.08522 D17 -2.46559 -0.00001 -0.00154 0.00108 -0.00046 -2.46606 D18 -0.33613 -0.00003 -0.00145 0.00060 -0.00085 -0.33698 D19 1.69232 -0.00002 -0.00148 0.00095 -0.00053 1.69179 D20 0.70756 -0.00001 -0.00153 0.00087 -0.00066 0.70690 D21 2.83703 -0.00003 -0.00144 0.00040 -0.00104 2.83599 D22 -1.41770 -0.00001 -0.00148 0.00075 -0.00073 -1.41843 D23 -0.00001 0.00000 -0.00001 -0.00019 -0.00020 -0.00021 D24 3.13934 0.00000 0.00017 -0.00038 -0.00022 3.13912 D25 -3.10136 0.00001 -0.00050 -0.00014 -0.00064 -3.10199 D26 0.03800 0.00000 -0.00032 -0.00034 -0.00066 0.03734 D27 -0.83888 -0.00001 0.00026 -0.00067 -0.00041 -0.83929 D28 1.28935 -0.00002 0.00033 -0.00056 -0.00023 1.28912 D29 -2.82426 -0.00002 0.00011 -0.00096 -0.00086 -2.82511 D30 2.26280 -0.00001 0.00074 -0.00071 0.00003 2.26283 D31 -1.89216 -0.00002 0.00081 -0.00061 0.00020 -1.89196 D32 0.27742 -0.00003 0.00058 -0.00101 -0.00043 0.27700 D33 0.01348 0.00000 -0.00010 -0.00014 -0.00024 0.01324 D34 -3.13405 0.00000 -0.00002 -0.00023 -0.00025 -3.13431 D35 -3.12587 0.00000 -0.00027 0.00005 -0.00022 -3.12610 D36 0.00977 0.00000 -0.00020 -0.00003 -0.00023 0.00954 D37 1.42762 0.00003 -0.00015 0.00267 0.00253 1.43014 D38 -0.47096 0.00003 -0.00030 0.00277 0.00247 -0.46849 D39 1.10740 -0.00004 -0.00049 -0.00160 -0.00209 1.10531 D40 -1.05046 -0.00005 -0.00062 -0.00151 -0.00213 -1.05259 D41 -3.07315 -0.00003 -0.00040 -0.00158 -0.00198 -3.07513 D42 -0.41232 0.00000 0.00128 -0.00236 -0.00108 -0.41340 D43 -2.59066 0.00000 0.00135 -0.00220 -0.00085 -2.59151 D44 1.72599 0.00000 0.00152 -0.00228 -0.00076 1.72522 D45 -2.39497 0.00000 0.00135 -0.00239 -0.00104 -2.39601 D46 1.70988 0.00000 0.00142 -0.00223 -0.00081 1.70906 D47 -0.25666 -0.00001 0.00159 -0.00231 -0.00073 -0.25739 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003580 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-3.456423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017273 -0.725503 -0.511093 2 6 0 -0.693489 -1.061781 -0.797928 3 6 0 0.350351 -0.182989 -0.461166 4 6 0 0.047825 1.030395 0.187195 5 6 0 -1.283276 1.359356 0.473976 6 6 0 -2.314879 0.488105 0.119127 7 1 0 -2.821237 -1.409471 -0.779989 8 1 0 -0.471260 -2.005698 -1.292129 9 1 0 -1.515221 2.297233 0.977581 10 1 0 -3.348572 0.749952 0.337367 11 8 0 2.158589 1.159846 1.297308 12 16 0 2.974137 -0.054357 0.473315 13 8 0 4.074240 0.529782 -0.297946 14 6 0 1.169969 1.935719 0.609093 15 1 0 1.636010 2.461731 -0.246386 16 1 0 0.868682 2.682478 1.371262 17 6 0 1.750047 -0.516552 -0.822623 18 1 0 1.885688 -1.593612 -1.033138 19 1 0 2.028715 -0.005247 -1.771036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395622 0.000000 3 C 2.429498 1.405449 0.000000 4 C 2.799181 2.428418 1.408615 0.000000 5 C 2.419866 2.797765 2.433528 1.400817 0.000000 6 C 1.399497 2.423229 2.809014 2.425094 1.396137 7 H 1.089254 2.156043 3.415389 3.888433 3.406487 8 H 2.153851 1.088393 2.165135 3.416973 3.886139 9 H 3.406632 3.887242 3.420798 2.161643 1.089510 10 H 2.160835 3.408919 3.897443 3.411262 2.157656 11 O 4.925716 4.178515 2.857474 2.388395 3.544589 12 S 5.131634 4.010292 2.788199 3.133984 4.485995 13 O 6.223158 5.051167 3.795000 4.086318 5.476042 14 C 4.300632 3.799630 2.511205 1.502271 2.523660 15 H 4.855410 4.259800 2.948490 2.181524 3.202559 16 H 4.846270 4.600569 3.440546 2.192076 2.680801 17 C 3.785950 2.503748 1.483598 2.512038 3.794897 18 H 4.032276 2.643922 2.162005 3.428173 4.586256 19 H 4.298400 3.077921 2.136412 2.971725 4.227470 6 7 8 9 10 6 C 0.000000 7 H 2.160001 0.000000 8 H 3.407290 2.477936 0.000000 9 H 2.156233 4.305159 4.975606 0.000000 10 H 1.088445 2.487906 4.304392 2.482968 0.000000 11 O 4.674532 5.976221 4.862299 3.859113 5.605204 12 S 5.328546 6.082226 4.335352 5.092995 6.375111 13 O 6.402852 7.179183 5.298926 5.999410 7.453202 14 C 3.805235 5.389765 4.673654 2.734359 4.679432 15 H 4.431514 5.927731 5.048968 3.384584 5.302547 16 H 4.064255 5.915017 5.555905 2.446710 4.752770 17 C 4.291835 4.657871 2.715179 4.671198 5.380104 18 H 4.827631 4.717323 2.406676 5.545074 5.896444 19 H 4.762659 5.145489 3.237441 5.041408 5.825023 11 12 13 14 15 11 O 0.000000 12 S 1.678801 0.000000 13 O 2.571291 1.465021 0.000000 14 C 1.432825 2.689584 3.351741 0.000000 15 H 2.085901 2.939260 3.111278 1.107125 0.000000 16 H 1.996932 3.567845 4.206656 1.108749 1.803969 17 C 2.733372 1.841596 2.602301 2.898264 3.035658 18 H 3.617594 2.413179 3.136729 3.957948 4.138493 19 H 3.284668 2.435847 2.576902 3.189014 2.926560 16 17 18 19 16 H 0.000000 17 C 3.977905 0.000000 18 H 5.010029 1.105791 0.000000 19 H 4.294599 1.112913 1.757229 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 2.998225 -0.930885 -0.162096 2 6 0 1.725081 -1.489658 -0.041118 3 6 0 0.605289 -0.665251 0.163103 4 6 0 0.779222 0.731280 0.223450 5 6 0 2.060102 1.284466 0.098469 6 6 0 3.168707 0.456100 -0.085930 7 1 0 3.861892 -1.576796 -0.314917 8 1 0 1.602001 -2.569612 -0.097253 9 1 0 2.192464 2.364985 0.143080 10 1 0 4.163365 0.888859 -0.175869 11 8 0 -1.417910 1.210311 -0.581269 12 16 0 -2.088052 -0.325104 -0.472715 13 8 0 -3.156544 -0.324187 0.529588 14 6 0 -0.426952 1.614492 0.371426 15 1 0 -0.854290 1.582507 1.392252 16 1 0 -0.234594 2.670482 0.093564 17 6 0 -0.737545 -1.267017 0.352152 18 1 0 -0.789069 -2.307504 -0.018665 19 1 0 -0.970094 -1.341405 1.437953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4256071 0.6885714 0.5673546 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 341.1065469400 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 -0.000006 -0.000008 Ang= -0.01 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) = -0.789676266413E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9977 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 0.000044032 0.000006452 0.000001284 2 6 -0.000028889 0.000011198 -0.000005275 3 6 -0.000026080 0.000006620 0.000011987 4 6 0.000002665 -0.000043214 -0.000022771 5 6 -0.000006508 -0.000007918 0.000001666 6 6 0.000014971 0.000008553 0.000001995 7 1 -0.000005661 0.000008144 0.000000052 8 1 0.000004903 0.000011276 0.000010963 9 1 0.000001445 -0.000005987 -0.000000449 10 1 0.000003446 -0.000009067 -0.000004804 11 8 -0.000009985 0.000104809 0.000048609 12 16 0.000009704 -0.000084899 -0.000080382 13 8 -0.000007131 -0.000011385 0.000022525 14 6 -0.000022061 -0.000007710 -0.000032193 15 1 0.000002606 -0.000017430 0.000047542 16 1 0.000003092 0.000002415 -0.000007000 17 6 0.000030379 0.000058858 0.000020879 18 1 0.000018701 -0.000041637 0.000020195 19 1 -0.000029627 0.000010920 -0.000034824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104809 RMS 0.000029261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086318 RMS 0.000016060 Search for a local minimum. Step number 23 out of a maximum of 111 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 18 19 20 21 22 23 DE= -5.00D-07 DEPred=-3.46D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.62D-03 DXMaxT set to 1.72D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00111 0.00648 0.00864 0.01862 0.01956 Eigenvalues --- 0.02020 0.02060 0.02153 0.02168 0.02203 Eigenvalues --- 0.02290 0.04784 0.05573 0.06831 0.07103 Eigenvalues --- 0.07707 0.08637 0.09945 0.10432 0.12359 Eigenvalues --- 0.12533 0.15741 0.16000 0.16013 0.16093 Eigenvalues --- 0.18278 0.21801 0.22004 0.22728 0.23095 Eigenvalues --- 0.24866 0.27323 0.29886 0.32772 0.33648 Eigenvalues --- 0.33686 0.33740 0.33878 0.36201 0.36653 Eigenvalues --- 0.37296 0.38197 0.40026 0.40385 0.41326 Eigenvalues --- 0.42174 0.45558 0.48333 0.49226 0.53637 Eigenvalues --- 0.62598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.17700070D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53618 -0.61279 0.13724 -0.10700 0.04637 Iteration 1 RMS(Cart)= 0.00077807 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00004 -0.00008 0.00001 -0.00008 2.63727 R2 2.64467 -0.00002 0.00002 -0.00003 -0.00001 2.64466 R3 2.05839 0.00000 -0.00001 0.00001 0.00000 2.05839 R4 2.65591 -0.00002 0.00001 -0.00004 -0.00003 2.65588 R5 2.05677 -0.00001 -0.00001 -0.00002 -0.00004 2.05673 R6 2.66190 -0.00003 -0.00005 -0.00003 -0.00008 2.66182 R7 2.80359 0.00000 -0.00010 0.00005 -0.00005 2.80355 R8 2.64716 -0.00001 0.00004 -0.00003 0.00000 2.64716 R9 2.83888 0.00000 0.00012 -0.00008 0.00004 2.83892 R10 2.63832 -0.00003 -0.00008 0.00002 -0.00006 2.63825 R11 2.05887 -0.00001 0.00001 -0.00002 -0.00001 2.05887 R12 2.05686 -0.00001 0.00001 -0.00001 -0.00001 2.05686 R13 3.17247 0.00009 0.00038 0.00021 0.00059 3.17306 R14 2.70765 -0.00001 -0.00015 0.00004 -0.00012 2.70753 R15 2.76849 -0.00002 -0.00004 -0.00005 -0.00009 2.76840 R16 3.48011 -0.00003 0.00014 -0.00022 -0.00008 3.48003 R17 2.09216 -0.00004 -0.00002 -0.00009 -0.00010 2.09206 R18 2.09523 0.00000 0.00003 0.00002 0.00005 2.09528 R19 2.08964 0.00004 0.00004 0.00008 0.00013 2.08977 R20 2.10310 0.00003 0.00005 0.00004 0.00009 2.10319 A1 2.09810 0.00001 0.00000 0.00002 0.00002 2.09812 A2 2.09216 0.00001 0.00006 0.00000 0.00006 2.09222 A3 2.09293 -0.00001 -0.00006 -0.00002 -0.00008 2.09285 A4 2.09968 0.00000 -0.00001 -0.00003 -0.00004 2.09964 A5 2.08974 0.00001 0.00006 0.00002 0.00008 2.08982 A6 2.09373 -0.00001 -0.00005 0.00001 -0.00004 2.09369 A7 2.08219 0.00000 0.00003 0.00001 0.00004 2.08223 A8 2.09641 0.00000 0.00006 0.00007 0.00012 2.09654 A9 2.10416 0.00000 -0.00009 -0.00008 -0.00017 2.10400 A10 2.09509 0.00000 -0.00003 0.00002 -0.00001 2.09508 A11 2.08054 0.00001 -0.00006 0.00009 0.00003 2.08057 A12 2.10688 -0.00002 0.00009 -0.00010 -0.00001 2.10687 A13 2.09849 -0.00001 0.00000 -0.00002 -0.00002 2.09847 A14 2.09333 0.00000 -0.00006 0.00005 -0.00001 2.09332 A15 2.09136 0.00000 0.00007 -0.00003 0.00003 2.09140 A16 2.09264 0.00000 0.00001 -0.00001 0.00001 2.09265 A17 2.09539 -0.00001 -0.00007 0.00000 -0.00007 2.09532 A18 2.09514 0.00001 0.00006 0.00001 0.00007 2.09520 A19 2.08412 -0.00003 0.00003 -0.00001 0.00002 2.08414 A20 1.91219 0.00000 0.00001 -0.00010 -0.00010 1.91210 A21 1.77625 0.00000 0.00018 0.00003 0.00020 1.77645 A22 1.80157 0.00002 -0.00009 0.00026 0.00017 1.80173 A23 1.90071 0.00001 0.00033 0.00006 0.00040 1.90110 A24 1.96465 0.00001 -0.00007 0.00018 0.00010 1.96475 A25 1.97791 0.00001 -0.00007 0.00000 -0.00007 1.97784 A26 1.91556 -0.00002 -0.00015 -0.00009 -0.00024 1.91532 A27 1.79468 -0.00001 0.00009 -0.00012 -0.00003 1.79465 A28 1.90240 -0.00001 -0.00011 -0.00006 -0.00017 1.90223 A29 1.98147 0.00001 -0.00025 0.00000 -0.00025 1.98121 A30 1.96178 0.00001 0.00009 -0.00001 0.00009 1.96187 A31 1.91831 -0.00003 0.00023 -0.00023 0.00000 1.91831 A32 1.87223 -0.00003 -0.00013 -0.00012 -0.00024 1.87199 A33 1.89436 0.00003 0.00002 0.00036 0.00039 1.89475 A34 1.82817 0.00001 0.00004 0.00002 0.00006 1.82823 D1 -0.00423 0.00000 0.00003 -0.00004 -0.00001 -0.00425 D2 -3.13700 0.00000 0.00009 -0.00014 -0.00005 -3.13705 D3 3.13590 0.00000 0.00003 -0.00005 -0.00002 3.13587 D4 0.00313 0.00000 0.00009 -0.00015 -0.00006 0.00307 D5 -0.01104 0.00000 0.00017 -0.00008 0.00009 -0.01095 D6 3.13650 0.00000 0.00016 -0.00008 0.00008 3.13659 D7 3.13201 0.00000 0.00016 -0.00007 0.00010 3.13211 D8 -0.00362 0.00000 0.00016 -0.00007 0.00009 -0.00353 D9 0.01712 0.00000 -0.00030 0.00016 -0.00014 0.01698 D10 -3.09350 0.00001 -0.00036 0.00027 -0.00009 -3.09358 D11 -3.13332 0.00000 -0.00036 0.00025 -0.00011 -3.13342 D12 0.03925 0.00001 -0.00042 0.00037 -0.00005 0.03920 D13 -0.01490 0.00000 0.00038 -0.00016 0.00022 -0.01467 D14 3.08749 0.00000 0.00052 -0.00011 0.00041 3.08790 D15 3.09558 -0.00001 0.00044 -0.00027 0.00017 3.09575 D16 -0.08522 -0.00001 0.00059 -0.00023 0.00037 -0.08485 D17 -2.46606 0.00000 0.00064 0.00015 0.00079 -2.46527 D18 -0.33698 -0.00002 0.00035 -0.00001 0.00034 -0.33663 D19 1.69179 -0.00002 0.00061 -0.00014 0.00047 1.69226 D20 0.70690 0.00001 0.00057 0.00027 0.00084 0.70775 D21 2.83599 -0.00001 0.00028 0.00011 0.00040 2.83638 D22 -1.41843 -0.00001 0.00054 -0.00002 0.00052 -1.41791 D23 -0.00021 0.00000 -0.00019 0.00004 -0.00015 -0.00036 D24 3.13912 0.00000 -0.00014 0.00005 -0.00009 3.13903 D25 -3.10199 0.00000 -0.00033 -0.00001 -0.00035 -3.10234 D26 0.03734 0.00000 -0.00029 0.00000 -0.00029 0.03705 D27 -0.83929 -0.00001 -0.00065 0.00019 -0.00046 -0.83974 D28 1.28912 -0.00001 -0.00065 0.00023 -0.00042 1.28870 D29 -2.82511 -0.00001 -0.00092 0.00030 -0.00063 -2.82574 D30 2.26283 -0.00001 -0.00050 0.00024 -0.00026 2.26256 D31 -1.89196 -0.00001 -0.00050 0.00028 -0.00022 -1.89218 D32 0.27700 -0.00001 -0.00078 0.00035 -0.00043 0.27657 D33 0.01324 0.00000 -0.00008 0.00008 -0.00001 0.01323 D34 -3.13431 0.00000 -0.00008 0.00008 0.00000 -3.13431 D35 -3.12610 0.00000 -0.00013 0.00006 -0.00007 -3.12616 D36 0.00954 0.00000 -0.00013 0.00007 -0.00006 0.00948 D37 1.43014 0.00002 0.00213 0.00053 0.00266 1.43280 D38 -0.46849 0.00000 0.00215 0.00026 0.00241 -0.46607 D39 1.10531 -0.00001 -0.00122 -0.00027 -0.00149 1.10382 D40 -1.05259 -0.00002 -0.00125 -0.00047 -0.00172 -1.05431 D41 -3.07513 0.00000 -0.00110 -0.00030 -0.00140 -3.07653 D42 -0.41340 0.00000 -0.00176 -0.00024 -0.00201 -0.41541 D43 -2.59151 0.00000 -0.00162 -0.00015 -0.00177 -2.59328 D44 1.72522 -0.00001 -0.00162 -0.00028 -0.00190 1.72332 D45 -2.39601 0.00000 -0.00180 -0.00023 -0.00203 -2.39804 D46 1.70906 0.00000 -0.00166 -0.00013 -0.00179 1.70727 D47 -0.25739 -0.00001 -0.00165 -0.00027 -0.00192 -0.25931 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004525 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.302751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017240 -0.725604 -0.511017 2 6 0 -0.693514 -1.061727 -0.798103 3 6 0 0.350267 -0.182899 -0.461318 4 6 0 0.047751 1.030390 0.187137 5 6 0 -1.283326 1.359153 0.474262 6 6 0 -2.314863 0.487850 0.119483 7 1 0 -2.821244 -1.409527 -0.779912 8 1 0 -0.471206 -2.005516 -1.292471 9 1 0 -1.515257 2.296943 0.978029 10 1 0 -3.348564 0.749461 0.337953 11 8 0 2.158932 1.160993 1.296975 12 16 0 2.973510 -0.054933 0.473930 13 8 0 4.075162 0.527387 -0.296404 14 6 0 1.169858 1.936006 0.608572 15 1 0 1.635746 2.461827 -0.247036 16 1 0 0.868459 2.683096 1.370412 17 6 0 1.749995 -0.516138 -0.822843 18 1 0 1.885867 -1.593137 -1.033879 19 1 0 2.028713 -0.004240 -1.770980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395582 0.000000 3 C 2.429422 1.405433 0.000000 4 C 2.799130 2.428400 1.408574 0.000000 5 C 2.419838 2.797758 2.433487 1.400818 0.000000 6 C 1.399493 2.423206 2.808942 2.425051 1.396104 7 H 1.089255 2.156045 3.415348 3.888382 3.406425 8 H 2.153850 1.088374 2.165079 3.416912 3.886114 9 H 3.406617 3.887232 3.420748 2.161634 1.089507 10 H 2.160785 3.408858 3.897368 3.411249 2.157664 11 O 4.926307 4.179268 2.858131 2.388699 3.544752 12 S 5.131034 4.009834 2.787915 3.133727 4.485565 13 O 6.223617 5.051461 3.795595 4.087402 5.477148 14 C 4.300611 3.799645 2.511206 1.502289 2.523670 15 H 4.855277 4.259643 2.948380 2.181569 3.202677 16 H 4.846264 4.600643 3.440594 2.192062 2.680688 17 C 3.785918 2.503801 1.483573 2.511861 3.794764 18 H 4.032399 2.644087 2.162097 3.428184 4.586315 19 H 4.298559 3.078195 2.136425 2.971344 4.227239 6 7 8 9 10 6 C 0.000000 7 H 2.159947 0.000000 8 H 3.407281 2.478024 0.000000 9 H 2.156221 4.305099 4.975578 0.000000 10 H 1.088442 2.487753 4.304343 2.483025 0.000000 11 O 4.674875 5.976888 4.863089 3.858987 5.605497 12 S 5.327958 6.081630 4.334860 5.092590 6.374493 13 O 6.403666 7.179542 5.298793 6.000691 7.454088 14 C 3.805214 5.389748 4.673613 2.734341 4.679451 15 H 4.431505 5.927571 5.048696 3.384789 5.302618 16 H 4.064169 5.915012 5.555964 2.446464 4.752705 17 C 4.291742 4.657920 2.715241 4.671022 5.380009 18 H 4.827721 4.717532 2.406807 5.545101 5.896520 19 H 4.762631 5.145787 3.237850 5.041053 5.825012 11 12 13 14 15 11 O 0.000000 12 S 1.679112 0.000000 13 O 2.571429 1.464974 0.000000 14 C 1.432763 2.689819 3.353204 0.000000 15 H 2.085632 2.939980 3.113718 1.107070 0.000000 16 H 1.996875 3.568154 4.208122 1.108776 1.803837 17 C 2.733793 1.841554 2.602399 2.898020 3.035272 18 H 3.618380 2.412991 3.135841 3.957924 4.138165 19 H 3.284367 2.436151 2.577781 3.188174 2.925459 16 17 18 19 16 H 0.000000 17 C 3.977759 0.000000 18 H 5.010179 1.105859 0.000000 19 H 4.293751 1.112962 1.757361 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 2.998068 -0.931140 -0.162339 2 6 0 1.724963 -1.489786 -0.040824 3 6 0 0.605327 -0.665219 0.163492 4 6 0 0.779373 0.731270 0.223556 5 6 0 2.060241 1.284341 0.097935 6 6 0 3.168682 0.455851 -0.086643 7 1 0 3.861694 -1.577094 -0.315212 8 1 0 1.601711 -2.569718 -0.096631 9 1 0 2.192679 2.364861 0.142244 10 1 0 4.163365 0.888435 -0.177092 11 8 0 -1.418306 1.211216 -0.580024 12 16 0 -2.087564 -0.325029 -0.472967 13 8 0 -3.157407 -0.325158 0.527825 14 6 0 -0.426649 1.614613 0.372182 15 1 0 -0.853658 1.582540 1.393083 16 1 0 -0.234127 2.670687 0.094644 17 6 0 -0.737576 -1.266615 0.353026 18 1 0 -0.789435 -2.307367 -0.017204 19 1 0 -0.970074 -1.340242 1.438940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254456 0.6885672 0.5673140 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 341.1006362993 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000008 0.000015 Ang= -0.01 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) = -0.789677849248E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9977 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 0.000012104 -0.000004216 -0.000001671 2 6 -0.000010625 -0.000005103 -0.000007444 3 6 -0.000008117 0.000009413 0.000001903 4 6 0.000023596 -0.000014757 -0.000004668 5 6 0.000002349 0.000013418 0.000006790 6 6 -0.000006292 0.000005484 0.000005043 7 1 -0.000003719 0.000001353 -0.000002387 8 1 0.000002143 0.000000244 0.000005133 9 1 -0.000000642 -0.000003623 0.000001466 10 1 0.000001161 -0.000002171 -0.000002017 11 8 -0.000000335 0.000000431 0.000002627 12 16 -0.000015138 -0.000020655 -0.000025015 13 8 -0.000001114 -0.000001117 0.000008714 14 6 -0.000017755 0.000013066 -0.000012553 15 1 -0.000003871 -0.000007739 0.000009799 16 1 0.000002323 -0.000004305 -0.000005006 17 6 0.000039428 0.000037174 0.000007735 18 1 0.000006743 -0.000012348 0.000010165 19 1 -0.000022239 -0.000004549 0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039428 RMS 0.000011673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027115 RMS 0.000006014 Search for a local minimum. Step number 24 out of a maximum of 111 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 18 19 20 21 22 23 24 DE= -1.58D-07 DEPred=-1.30D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.84D-03 DXMaxT set to 1.72D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00106 0.00668 0.00834 0.01856 0.01969 Eigenvalues --- 0.02021 0.02056 0.02152 0.02171 0.02196 Eigenvalues --- 0.02284 0.04516 0.05528 0.06899 0.07117 Eigenvalues --- 0.07678 0.08573 0.09582 0.10203 0.11472 Eigenvalues --- 0.12646 0.15689 0.16000 0.16010 0.16070 Eigenvalues --- 0.18441 0.21777 0.21993 0.22715 0.22893 Eigenvalues --- 0.24763 0.27292 0.30183 0.32732 0.33647 Eigenvalues --- 0.33687 0.33737 0.33843 0.35991 0.36493 Eigenvalues --- 0.37406 0.38216 0.40004 0.40672 0.41421 Eigenvalues --- 0.42140 0.45563 0.48292 0.49324 0.54412 Eigenvalues --- 0.61687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.19714870D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33515 -0.43164 0.04013 0.03144 0.02492 Iteration 1 RMS(Cart)= 0.00019153 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 0.00000 -0.00002 0.00000 -0.00002 2.63725 R2 2.64466 0.00001 -0.00001 0.00003 0.00002 2.64468 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.65588 0.00000 -0.00001 0.00002 0.00001 2.65589 R5 2.05673 0.00000 -0.00002 0.00001 -0.00001 2.05672 R6 2.66182 -0.00001 -0.00002 -0.00001 -0.00003 2.66179 R7 2.80355 0.00000 -0.00001 0.00001 0.00001 2.80355 R8 2.64716 0.00000 -0.00001 0.00003 0.00002 2.64718 R9 2.83892 -0.00002 0.00000 -0.00004 -0.00003 2.83888 R10 2.63825 0.00000 -0.00001 0.00001 0.00000 2.63826 R11 2.05887 0.00000 -0.00001 0.00000 -0.00001 2.05886 R12 2.05686 0.00000 -0.00001 0.00000 -0.00001 2.05685 R13 3.17306 0.00000 0.00002 0.00006 0.00008 3.17314 R14 2.70753 0.00000 0.00000 -0.00001 0.00000 2.70753 R15 2.76840 -0.00001 -0.00003 0.00000 -0.00003 2.76837 R16 3.48003 -0.00003 -0.00003 -0.00007 -0.00010 3.47993 R17 2.09206 -0.00001 -0.00006 0.00001 -0.00005 2.09201 R18 2.09528 -0.00001 0.00000 -0.00002 -0.00002 2.09526 R19 2.08977 0.00001 0.00005 0.00000 0.00005 2.08982 R20 2.10319 -0.00001 0.00003 -0.00006 -0.00002 2.10317 A1 2.09812 0.00000 0.00001 0.00001 0.00002 2.09814 A2 2.09222 0.00000 0.00002 0.00000 0.00002 2.09223 A3 2.09285 0.00000 -0.00004 0.00000 -0.00004 2.09281 A4 2.09964 0.00000 -0.00002 -0.00001 -0.00003 2.09961 A5 2.08982 0.00000 0.00003 0.00001 0.00004 2.08986 A6 2.09369 0.00000 -0.00001 0.00000 -0.00001 2.09368 A7 2.08223 0.00000 0.00001 0.00000 0.00001 2.08225 A8 2.09654 0.00000 0.00005 0.00001 0.00006 2.09659 A9 2.10400 -0.00001 -0.00006 -0.00001 -0.00007 2.10392 A10 2.09508 0.00001 0.00001 0.00001 0.00002 2.09510 A11 2.08057 0.00001 0.00001 0.00000 0.00001 2.08058 A12 2.10687 -0.00001 -0.00002 -0.00001 -0.00003 2.10684 A13 2.09847 0.00000 -0.00002 -0.00002 -0.00003 2.09844 A14 2.09332 0.00000 0.00001 0.00001 0.00002 2.09334 A15 2.09140 0.00000 0.00001 0.00000 0.00001 2.09140 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09532 0.00000 -0.00003 0.00000 -0.00003 2.09529 A18 2.09520 0.00000 0.00003 0.00000 0.00003 2.09523 A19 2.08414 0.00000 0.00002 -0.00001 0.00000 2.08414 A20 1.91210 0.00000 0.00003 -0.00004 -0.00002 1.91208 A21 1.77645 0.00000 0.00003 -0.00002 0.00002 1.77647 A22 1.80173 0.00001 0.00005 0.00004 0.00009 1.80182 A23 1.90110 -0.00001 0.00004 -0.00004 0.00000 1.90110 A24 1.96475 0.00000 0.00006 -0.00005 0.00001 1.96477 A25 1.97784 0.00000 0.00000 0.00000 0.00001 1.97784 A26 1.91532 0.00000 -0.00007 0.00004 -0.00003 1.91529 A27 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A28 1.90223 0.00000 -0.00004 0.00004 0.00000 1.90222 A29 1.98121 0.00000 -0.00008 0.00002 -0.00006 1.98116 A30 1.96187 0.00000 0.00004 -0.00003 0.00002 1.96189 A31 1.91831 -0.00002 -0.00007 -0.00004 -0.00010 1.91821 A32 1.87199 -0.00001 -0.00011 -0.00006 -0.00016 1.87182 A33 1.89475 0.00002 0.00018 0.00008 0.00026 1.89501 A34 1.82823 0.00000 0.00004 0.00002 0.00006 1.82829 D1 -0.00425 0.00000 -0.00003 -0.00005 -0.00008 -0.00432 D2 -3.13705 0.00000 -0.00007 -0.00005 -0.00012 -3.13717 D3 3.13587 0.00000 -0.00004 -0.00006 -0.00009 3.13578 D4 0.00307 0.00000 -0.00008 -0.00006 -0.00014 0.00294 D5 -0.01095 0.00000 0.00002 0.00004 0.00005 -0.01090 D6 3.13659 0.00000 0.00002 0.00002 0.00004 3.13662 D7 3.13211 0.00000 0.00002 0.00005 0.00007 3.13218 D8 -0.00353 0.00000 0.00002 0.00003 0.00005 -0.00348 D9 0.01698 0.00000 0.00000 0.00001 0.00001 0.01700 D10 -3.09358 0.00000 0.00003 0.00000 0.00003 -3.09355 D11 -3.13342 0.00000 0.00004 0.00001 0.00006 -3.13337 D12 0.03920 0.00000 0.00007 0.00000 0.00007 0.03927 D13 -0.01467 0.00000 0.00005 0.00003 0.00008 -0.01460 D14 3.08790 0.00000 0.00002 0.00007 0.00009 3.08800 D15 3.09575 0.00000 0.00002 0.00004 0.00006 3.09582 D16 -0.08485 0.00000 -0.00001 0.00009 0.00008 -0.08477 D17 -2.46527 0.00001 0.00025 -0.00001 0.00024 -2.46503 D18 -0.33663 0.00000 0.00008 -0.00009 -0.00001 -0.33664 D19 1.69226 -0.00001 0.00012 -0.00011 0.00001 1.69227 D20 0.70775 0.00001 0.00028 -0.00003 0.00025 0.70800 D21 2.83638 -0.00001 0.00011 -0.00011 0.00000 2.83638 D22 -1.41791 -0.00001 0.00014 -0.00012 0.00003 -1.41789 D23 -0.00036 0.00000 -0.00006 -0.00004 -0.00010 -0.00046 D24 3.13903 0.00000 -0.00005 -0.00005 -0.00010 3.13893 D25 -3.10234 0.00000 -0.00004 -0.00008 -0.00012 -3.10246 D26 0.03705 0.00000 -0.00003 -0.00010 -0.00012 0.03693 D27 -0.83974 0.00000 -0.00007 -0.00009 -0.00016 -0.83990 D28 1.28870 0.00000 -0.00009 -0.00009 -0.00018 1.28851 D29 -2.82574 0.00000 -0.00009 -0.00008 -0.00017 -2.82591 D30 2.26256 0.00000 -0.00009 -0.00005 -0.00014 2.26242 D31 -1.89218 0.00000 -0.00011 -0.00005 -0.00016 -1.89234 D32 0.27657 0.00000 -0.00011 -0.00004 -0.00015 0.27642 D33 0.01323 0.00000 0.00003 0.00000 0.00004 0.01327 D34 -3.13431 0.00000 0.00003 0.00002 0.00005 -3.13425 D35 -3.12616 0.00000 0.00002 0.00002 0.00004 -3.12612 D36 0.00948 0.00000 0.00002 0.00004 0.00006 0.00954 D37 1.43280 0.00001 0.00053 0.00001 0.00054 1.43334 D38 -0.46607 0.00000 0.00046 -0.00002 0.00044 -0.46563 D39 1.10382 0.00000 -0.00025 0.00006 -0.00020 1.10363 D40 -1.05431 0.00000 -0.00031 0.00011 -0.00020 -1.05450 D41 -3.07653 0.00000 -0.00023 0.00005 -0.00019 -3.07672 D42 -0.41541 0.00000 -0.00046 0.00000 -0.00046 -0.41587 D43 -2.59328 0.00000 -0.00038 0.00006 -0.00032 -2.59360 D44 1.72332 -0.00001 -0.00046 0.00002 -0.00044 1.72288 D45 -2.39804 0.00000 -0.00051 0.00004 -0.00048 -2.39852 D46 1.70727 0.00000 -0.00044 0.00010 -0.00034 1.70694 D47 -0.25931 0.00000 -0.00052 0.00006 -0.00046 -0.25977 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-1.323241D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6791 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8416 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1088 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1059 -DE/DX = 0.0 ! ! R20 R(17,19) 1.113 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2135 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8752 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3007 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7378 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9595 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3031 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1227 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5501 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0391 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2077 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7149 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2335 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9382 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8282 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0529 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0462 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4123 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.555 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7831 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2317 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9251 -DE/DX = 0.0 ! ! A24 A(4,14,15) 112.5719 -DE/DX = 0.0 ! ! A25 A(4,14,16) 113.3217 -DE/DX = 0.0 ! ! A26 A(11,14,15) 109.7396 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.826 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9895 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5153 -DE/DX = 0.0 ! ! A30 A(3,17,18) 112.4069 -DE/DX = 0.0 ! ! A31 A(3,17,19) 109.911 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.2569 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.5611 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7498 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2432 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7395 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6723 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1761 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6277 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7132 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4568 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2023 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.973 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -177.2492 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5318 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 2.246 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8408 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 176.9239 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 177.3736 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -4.8617 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -141.2494 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -19.2876 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 96.9595 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 40.5509 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 162.5126 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -81.2403 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0205 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8533 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -177.751 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 2.1228 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -48.1138 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 73.837 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -161.903 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 129.6353 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -108.4139 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 15.8462 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7582 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5827 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.1158 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.5433 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 82.0935 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -26.7041 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 63.2444 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -60.4072 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -176.2723 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) -23.8012 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -148.5841 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 98.7389 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -137.3976 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 97.8195 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -14.8574 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017240 -0.725604 -0.511017 2 6 0 -0.693514 -1.061727 -0.798103 3 6 0 0.350267 -0.182899 -0.461318 4 6 0 0.047751 1.030390 0.187137 5 6 0 -1.283326 1.359153 0.474262 6 6 0 -2.314863 0.487850 0.119483 7 1 0 -2.821244 -1.409527 -0.779912 8 1 0 -0.471206 -2.005516 -1.292471 9 1 0 -1.515257 2.296943 0.978029 10 1 0 -3.348564 0.749461 0.337953 11 8 0 2.158932 1.160993 1.296975 12 16 0 2.973510 -0.054933 0.473930 13 8 0 4.075162 0.527387 -0.296404 14 6 0 1.169858 1.936006 0.608572 15 1 0 1.635746 2.461827 -0.247036 16 1 0 0.868459 2.683096 1.370412 17 6 0 1.749995 -0.516138 -0.822843 18 1 0 1.885867 -1.593137 -1.033879 19 1 0 2.028713 -0.004240 -1.770980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395582 0.000000 3 C 2.429422 1.405433 0.000000 4 C 2.799130 2.428400 1.408574 0.000000 5 C 2.419838 2.797758 2.433487 1.400818 0.000000 6 C 1.399493 2.423206 2.808942 2.425051 1.396104 7 H 1.089255 2.156045 3.415348 3.888382 3.406425 8 H 2.153850 1.088374 2.165079 3.416912 3.886114 9 H 3.406617 3.887232 3.420748 2.161634 1.089507 10 H 2.160785 3.408858 3.897368 3.411249 2.157664 11 O 4.926307 4.179268 2.858131 2.388699 3.544752 12 S 5.131034 4.009834 2.787915 3.133727 4.485565 13 O 6.223617 5.051461 3.795595 4.087402 5.477148 14 C 4.300611 3.799645 2.511206 1.502289 2.523670 15 H 4.855277 4.259643 2.948380 2.181569 3.202677 16 H 4.846264 4.600643 3.440594 2.192062 2.680688 17 C 3.785918 2.503801 1.483573 2.511861 3.794764 18 H 4.032399 2.644087 2.162097 3.428184 4.586315 19 H 4.298559 3.078195 2.136425 2.971344 4.227239 6 7 8 9 10 6 C 0.000000 7 H 2.159947 0.000000 8 H 3.407281 2.478024 0.000000 9 H 2.156221 4.305099 4.975578 0.000000 10 H 1.088442 2.487753 4.304343 2.483025 0.000000 11 O 4.674875 5.976888 4.863089 3.858987 5.605497 12 S 5.327958 6.081630 4.334860 5.092590 6.374493 13 O 6.403666 7.179542 5.298793 6.000691 7.454088 14 C 3.805214 5.389748 4.673613 2.734341 4.679451 15 H 4.431505 5.927571 5.048696 3.384789 5.302618 16 H 4.064169 5.915012 5.555964 2.446464 4.752705 17 C 4.291742 4.657920 2.715241 4.671022 5.380009 18 H 4.827721 4.717532 2.406807 5.545101 5.896520 19 H 4.762631 5.145787 3.237850 5.041053 5.825012 11 12 13 14 15 11 O 0.000000 12 S 1.679112 0.000000 13 O 2.571429 1.464974 0.000000 14 C 1.432763 2.689819 3.353204 0.000000 15 H 2.085632 2.939980 3.113718 1.107070 0.000000 16 H 1.996875 3.568154 4.208122 1.108776 1.803837 17 C 2.733793 1.841554 2.602399 2.898020 3.035272 18 H 3.618380 2.412991 3.135841 3.957924 4.138165 19 H 3.284367 2.436151 2.577781 3.188174 2.925459 16 17 18 19 16 H 0.000000 17 C 3.977759 0.000000 18 H 5.010179 1.105859 0.000000 19 H 4.293751 1.112962 1.757361 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 2.998068 -0.931140 -0.162339 2 6 0 1.724963 -1.489786 -0.040824 3 6 0 0.605327 -0.665219 0.163492 4 6 0 0.779373 0.731270 0.223556 5 6 0 2.060241 1.284341 0.097935 6 6 0 3.168682 0.455851 -0.086643 7 1 0 3.861694 -1.577094 -0.315212 8 1 0 1.601711 -2.569718 -0.096631 9 1 0 2.192679 2.364861 0.142244 10 1 0 4.163365 0.888435 -0.177092 11 8 0 -1.418306 1.211216 -0.580024 12 16 0 -2.087564 -0.325029 -0.472967 13 8 0 -3.157407 -0.325158 0.527825 14 6 0 -0.426649 1.614613 0.372182 15 1 0 -0.853658 1.582540 1.393083 16 1 0 -0.234127 2.670687 0.094644 17 6 0 -0.737576 -1.266615 0.353026 18 1 0 -0.789435 -2.307367 -0.017204 19 1 0 -0.970074 -1.340242 1.438940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254456 0.6885672 0.5673140 ********************************************************************** 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 -- -1.16076 -1.11124 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207574 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100451 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125102 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851098 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849141 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558764 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779682 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703609 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020745 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861587 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845414 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811373 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.790845 Mulliken charges: 1 1 C -0.111163 2 C -0.207574 3 C 0.095721 4 C -0.100451 5 C -0.125102 6 C -0.166730 7 H 0.145874 8 H 0.153587 9 H 0.148902 10 H 0.150859 11 O -0.558764 12 S 1.220318 13 O -0.703609 14 C -0.020745 15 H 0.138413 16 H 0.154586 17 C -0.611905 18 H 0.188627 19 H 0.209155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053987 3 C 0.095721 4 C -0.100451 5 C 0.023801 6 C -0.015871 11 O -0.558764 12 S 1.220318 13 O -0.703609 14 C 0.272254 17 C -0.214123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9696 Y= -0.9220 Z= -0.8337 Tot= 4.1597 N-N= 3.411006362993D+02 E-N=-6.104190082600D+02 KE=-3.436846484358D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|SJ1815|07-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.0172404762,-0.7256044903,-0.5110169861|C,-0.69 35140833,-1.0617272364,-0.7981028676|C,0.3502668149,-0.1828989359,-0.4 613182124|C,0.0477511317,1.030390299,0.1871369891|C,-1.2833258432,1.35 91528557,0.4742617101|C,-2.3148634072,0.4878501832,0.1194827583|H,-2.8 212444032,-1.4095265192,-0.7799121587|H,-0.4712056552,-2.005516409,-1. 2924709917|H,-1.5152574255,2.2969433026,0.9780293933|H,-3.3485638978,0 .7494607643,0.3379530508|O,2.1589320646,1.1609931263,1.2969747451|S,2. 9735100312,-0.0549330339,0.4739301562|O,4.0751615007,0.5273873001,-0.2 964041666|C,1.1698584569,1.9360064541,0.6085722393|H,1.6357460958,2.46 1826593,-0.2470359299|H,0.8684593926,2.6830958251,1.3704119761|C,1.749 9954118,-0.5161375328,-0.8228434631|H,1.8858671216,-1.5931365632,-1.03 38786886|H,2.0287125699,-0.004239563,-1.7709796937||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0789678|RMSD=6.285e-009|RMSF=1.167e-005|Dipole= -1.5317673,-0.5753524,-0.0304629|PG=C01 [X(C8H8O2S1)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:24:07 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0172404762,-0.7256044903,-0.5110169861 C,0,-0.6935140833,-1.0617272364,-0.7981028676 C,0,0.3502668149,-0.1828989359,-0.4613182124 C,0,0.0477511317,1.030390299,0.1871369891 C,0,-1.2833258432,1.3591528557,0.4742617101 C,0,-2.3148634072,0.4878501832,0.1194827583 H,0,-2.8212444032,-1.4095265192,-0.7799121587 H,0,-0.4712056552,-2.005516409,-1.2924709917 H,0,-1.5152574255,2.2969433026,0.9780293933 H,0,-3.3485638978,0.7494607643,0.3379530508 O,0,2.1589320646,1.1609931263,1.2969747451 S,0,2.9735100312,-0.0549330339,0.4739301562 O,0,4.0751615007,0.5273873001,-0.2964041666 C,0,1.1698584569,1.9360064541,0.6085722393 H,0,1.6357460958,2.461826593,-0.2470359299 H,0,0.8684593926,2.6830958251,1.3704119761 C,0,1.7499954118,-0.5161375328,-0.8228434631 H,0,1.8858671216,-1.5931365632,-1.0338786886 H,0,2.0287125699,-0.004239563,-1.7709796937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.6791 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.465 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.8416 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1059 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.113 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2135 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8752 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9113 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3007 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7378 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9595 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3031 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1227 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5501 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0391 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2077 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7149 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2335 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9382 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8282 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0529 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0462 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.4123 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.555 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7831 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.2317 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.9251 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 112.5719 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 113.3217 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 109.7396 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 102.826 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9895 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5153 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 112.4069 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 109.911 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 107.2569 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 108.5611 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7498 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2432 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.7395 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.6723 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.1761 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6277 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7132 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.4568 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2023 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.973 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -177.2492 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.5318 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 2.246 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8408 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 176.9239 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 177.3736 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -4.8617 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) -141.2494 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -19.2876 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 96.9595 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) 40.5509 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 162.5126 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -81.2403 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0205 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.8533 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -177.751 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 2.1228 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) -48.1138 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 73.837 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -161.903 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) 129.6353 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -108.4139 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 15.8462 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7582 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.5827 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.1158 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.5433 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) 82.0935 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) -26.7041 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) 63.2444 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -60.4072 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) -176.2723 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) -23.8012 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -148.5841 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 98.7389 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) -137.3976 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 97.8195 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -14.8574 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 -2.017240 -0.725604 -0.511017 2 6 0 -0.693514 -1.061727 -0.798103 3 6 0 0.350267 -0.182899 -0.461318 4 6 0 0.047751 1.030390 0.187137 5 6 0 -1.283326 1.359153 0.474262 6 6 0 -2.314863 0.487850 0.119483 7 1 0 -2.821244 -1.409527 -0.779912 8 1 0 -0.471206 -2.005516 -1.292471 9 1 0 -1.515257 2.296943 0.978029 10 1 0 -3.348564 0.749461 0.337953 11 8 0 2.158932 1.160993 1.296975 12 16 0 2.973510 -0.054933 0.473930 13 8 0 4.075162 0.527387 -0.296404 14 6 0 1.169858 1.936006 0.608572 15 1 0 1.635746 2.461827 -0.247036 16 1 0 0.868459 2.683096 1.370412 17 6 0 1.749995 -0.516138 -0.822843 18 1 0 1.885867 -1.593137 -1.033879 19 1 0 2.028713 -0.004240 -1.770980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395582 0.000000 3 C 2.429422 1.405433 0.000000 4 C 2.799130 2.428400 1.408574 0.000000 5 C 2.419838 2.797758 2.433487 1.400818 0.000000 6 C 1.399493 2.423206 2.808942 2.425051 1.396104 7 H 1.089255 2.156045 3.415348 3.888382 3.406425 8 H 2.153850 1.088374 2.165079 3.416912 3.886114 9 H 3.406617 3.887232 3.420748 2.161634 1.089507 10 H 2.160785 3.408858 3.897368 3.411249 2.157664 11 O 4.926307 4.179268 2.858131 2.388699 3.544752 12 S 5.131034 4.009834 2.787915 3.133727 4.485565 13 O 6.223617 5.051461 3.795595 4.087402 5.477148 14 C 4.300611 3.799645 2.511206 1.502289 2.523670 15 H 4.855277 4.259643 2.948380 2.181569 3.202677 16 H 4.846264 4.600643 3.440594 2.192062 2.680688 17 C 3.785918 2.503801 1.483573 2.511861 3.794764 18 H 4.032399 2.644087 2.162097 3.428184 4.586315 19 H 4.298559 3.078195 2.136425 2.971344 4.227239 6 7 8 9 10 6 C 0.000000 7 H 2.159947 0.000000 8 H 3.407281 2.478024 0.000000 9 H 2.156221 4.305099 4.975578 0.000000 10 H 1.088442 2.487753 4.304343 2.483025 0.000000 11 O 4.674875 5.976888 4.863089 3.858987 5.605497 12 S 5.327958 6.081630 4.334860 5.092590 6.374493 13 O 6.403666 7.179542 5.298793 6.000691 7.454088 14 C 3.805214 5.389748 4.673613 2.734341 4.679451 15 H 4.431505 5.927571 5.048696 3.384789 5.302618 16 H 4.064169 5.915012 5.555964 2.446464 4.752705 17 C 4.291742 4.657920 2.715241 4.671022 5.380009 18 H 4.827721 4.717532 2.406807 5.545101 5.896520 19 H 4.762631 5.145787 3.237850 5.041053 5.825012 11 12 13 14 15 11 O 0.000000 12 S 1.679112 0.000000 13 O 2.571429 1.464974 0.000000 14 C 1.432763 2.689819 3.353204 0.000000 15 H 2.085632 2.939980 3.113718 1.107070 0.000000 16 H 1.996875 3.568154 4.208122 1.108776 1.803837 17 C 2.733793 1.841554 2.602399 2.898020 3.035272 18 H 3.618380 2.412991 3.135841 3.957924 4.138165 19 H 3.284367 2.436151 2.577781 3.188174 2.925459 16 17 18 19 16 H 0.000000 17 C 3.977759 0.000000 18 H 5.010179 1.105859 0.000000 19 H 4.293751 1.112962 1.757361 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 2.998068 -0.931140 -0.162339 2 6 0 1.724963 -1.489786 -0.040824 3 6 0 0.605327 -0.665219 0.163492 4 6 0 0.779373 0.731270 0.223556 5 6 0 2.060241 1.284341 0.097935 6 6 0 3.168682 0.455851 -0.086643 7 1 0 3.861694 -1.577094 -0.315212 8 1 0 1.601711 -2.569718 -0.096631 9 1 0 2.192679 2.364861 0.142244 10 1 0 4.163365 0.888435 -0.177092 11 8 0 -1.418306 1.211216 -0.580024 12 16 0 -2.087564 -0.325029 -0.472967 13 8 0 -3.157407 -0.325158 0.527825 14 6 0 -0.426649 1.614613 0.372182 15 1 0 -0.853658 1.582540 1.393083 16 1 0 -0.234127 2.670687 0.094644 17 6 0 -0.737576 -1.266615 0.353026 18 1 0 -0.789435 -2.307367 -0.017204 19 1 0 -0.970074 -1.340242 1.438940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254456 0.6885672 0.5673140 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 341.1006362993 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:\Exercise 3 TS comp\SJ1815_PM6_DA2ndproduct.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) = -0.789677849241E-01 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.20D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16076 -1.11124 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78786 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60931 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44917 -0.40691 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01079 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17406 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20974 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207574 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904279 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100451 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125102 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851098 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849141 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558764 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779682 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.703609 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020745 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861587 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845414 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811373 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.790845 Mulliken charges: 1 1 C -0.111163 2 C -0.207574 3 C 0.095721 4 C -0.100451 5 C -0.125102 6 C -0.166730 7 H 0.145874 8 H 0.153587 9 H 0.148902 10 H 0.150859 11 O -0.558764 12 S 1.220318 13 O -0.703609 14 C -0.020745 15 H 0.138413 16 H 0.154586 17 C -0.611905 18 H 0.188627 19 H 0.209155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034711 2 C -0.053987 3 C 0.095721 4 C -0.100451 5 C 0.023801 6 C -0.015871 11 O -0.558764 12 S 1.220318 13 O -0.703609 14 C 0.272254 17 C -0.214123 APT charges: 1 1 C -0.104355 2 C -0.271631 3 C 0.210358 4 C -0.146022 5 C -0.105650 6 C -0.263761 7 H 0.181976 8 H 0.180912 9 H 0.173429 10 H 0.194150 11 O -0.760340 12 S 1.587558 13 O -0.817132 14 C 0.101567 15 H 0.108396 16 H 0.129593 17 C -0.820912 18 H 0.214055 19 H 0.207787 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077620 2 C -0.090719 3 C 0.210358 4 C -0.146022 5 C 0.067779 6 C -0.069611 11 O -0.760340 12 S 1.587558 13 O -0.817132 14 C 0.339556 17 C -0.399070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9696 Y= -0.9220 Z= -0.8337 Tot= 4.1597 N-N= 3.411006362993D+02 E-N=-6.104190082702D+02 KE=-3.436846484441D+01 Exact polarizability: 142.017 3.479 102.856 -8.205 -0.302 38.578 Approx polarizability: 106.386 5.821 95.494 -10.285 -0.277 30.858 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 --- -0.6468 -0.4388 -0.0511 1.1632 1.4082 1.8796 Low frequencies --- 46.1452 115.6930 147.1261 Diagonal vibrational polarizability: 36.8476581 35.3937441 54.1574092 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 -- 46.1452 115.6930 147.1261 Red. masses -- 5.4258 4.9226 3.6123 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5112 3.4720 5.3393 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 8 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 9 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 10 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 11 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 12 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 13 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 14 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 15 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 16 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 17 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 18 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 19 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.7053 270.8231 296.5564 Red. masses -- 3.8972 4.8876 5.1608 Frc consts -- 0.1287 0.2112 0.2674 IR Inten -- 13.4496 3.1943 19.9575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 7 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 8 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 9 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 10 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 11 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 12 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 13 8 0.11 -0.21 0.07 0.30 -0.10 0.12 -0.07 -0.19 0.08 14 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 15 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 16 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 17 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 18 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 19 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 7 8 9 A A A Frequencies -- 341.1142 351.4061 431.1530 Red. masses -- 3.8786 4.5259 3.4642 Frc consts -- 0.2659 0.3293 0.3794 IR Inten -- 7.6053 13.0996 39.4318 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.07 -0.01 0.07 0.08 0.01 0.06 0.07 2 6 0.16 -0.08 0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 3 6 0.06 -0.18 -0.01 -0.04 -0.11 0.04 -0.04 -0.05 0.07 4 6 -0.03 -0.16 -0.05 -0.06 -0.11 0.06 0.05 -0.07 0.14 5 6 -0.07 -0.05 0.10 -0.14 0.00 -0.15 0.01 0.01 -0.05 6 6 0.00 0.07 -0.01 -0.07 0.07 0.07 0.04 0.07 -0.03 7 1 0.15 0.15 -0.19 0.04 0.11 0.19 0.02 0.05 0.17 8 1 0.29 -0.10 0.20 0.05 -0.01 -0.42 0.03 0.04 -0.30 9 1 -0.16 -0.05 0.26 -0.26 0.03 -0.40 -0.08 0.03 -0.21 10 1 -0.04 0.17 -0.02 -0.08 0.12 0.16 0.02 0.07 -0.12 11 8 -0.08 0.11 -0.07 0.19 0.00 -0.09 0.03 -0.10 0.15 12 16 -0.05 0.11 -0.03 0.06 0.11 0.11 -0.09 -0.03 -0.13 13 8 0.02 -0.07 0.05 -0.08 -0.11 -0.05 0.08 0.03 0.06 14 6 0.01 -0.11 -0.07 0.08 0.06 -0.02 0.13 0.03 -0.01 15 1 0.01 -0.12 -0.07 -0.01 0.23 -0.06 0.18 0.41 0.01 16 1 0.13 -0.10 0.01 0.23 0.01 -0.12 0.20 -0.08 -0.41 17 6 -0.03 0.08 0.09 -0.03 -0.12 0.05 -0.10 0.02 0.00 18 1 -0.23 0.00 0.38 -0.11 -0.05 -0.15 -0.09 -0.06 0.27 19 1 -0.06 0.42 0.12 -0.03 -0.30 0.03 -0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6533 468.6310 558.3176 Red. masses -- 3.0385 3.5947 4.0356 Frc consts -- 0.3556 0.4651 0.7412 IR Inten -- 9.9145 0.2467 5.8674 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 8 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 9 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 10 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 11 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 12 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 13 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 14 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 15 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 16 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 17 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 13 14 15 A A A Frequencies -- 578.4809 643.4796 692.1766 Red. masses -- 5.4963 7.7052 4.5235 Frc consts -- 1.0837 1.8798 1.2769 IR Inten -- 5.6381 72.1826 23.7101 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 0.03 0.05 0.14 0.04 0.05 7 1 0.11 -0.15 -0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 8 1 0.11 0.22 0.33 0.05 -0.07 0.15 0.03 0.00 0.30 9 1 -0.01 -0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 10 1 0.09 0.15 0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 11 8 0.09 -0.02 0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 12 16 -0.02 0.00 -0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 13 8 0.01 -0.01 0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 14 6 -0.09 0.19 0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 15 1 -0.15 0.26 0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 16 1 -0.09 0.17 0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 17 6 -0.09 -0.11 0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 18 1 -0.11 -0.16 0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 19 1 -0.04 0.10 0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.7681 798.4088 830.9930 Red. masses -- 4.7996 1.2223 5.2354 Frc consts -- 1.5601 0.4591 2.1301 IR Inten -- 26.7311 49.9745 8.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 -0.01 -0.04 0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 0.01 0.03 -0.15 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 0.07 0.06 0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 0.08 0.12 -0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 -0.01 -0.01 0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.02 -0.01 0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 8 1 0.01 -0.06 0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 9 1 0.14 0.11 -0.15 -0.03 0.02 -0.34 -0.02 -0.14 0.22 10 1 0.07 -0.15 0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 11 8 -0.06 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 12 16 -0.09 0.10 -0.06 0.00 0.01 0.01 -0.01 0.01 0.00 13 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 14 6 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 15 1 -0.13 0.08 -0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 16 1 -0.02 -0.02 -0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 17 6 0.20 -0.37 0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 18 1 0.20 -0.39 0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 1 0.25 -0.05 0.16 0.04 0.15 0.00 0.09 0.19 -0.03 19 20 21 A A A Frequencies -- 862.7669 881.2657 902.3561 Red. masses -- 1.7940 2.9499 1.4700 Frc consts -- 0.7868 1.3498 0.7052 IR Inten -- 82.8253 5.0229 11.7081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.09 -0.02 -0.02 -0.03 0.02 -0.06 2 6 0.01 0.01 0.03 0.06 -0.14 -0.06 -0.03 0.01 -0.09 3 6 0.00 -0.03 0.08 -0.01 -0.10 -0.04 0.02 0.00 0.07 4 6 0.02 0.03 0.01 0.06 0.07 0.00 -0.02 0.00 -0.02 5 6 0.02 0.07 -0.03 0.08 0.16 0.04 -0.02 -0.05 0.10 6 6 -0.03 -0.02 -0.05 0.02 -0.01 0.03 0.01 0.00 0.04 7 1 0.05 -0.03 0.15 0.18 0.09 0.04 0.01 -0.03 0.41 8 1 -0.01 0.02 -0.19 0.23 -0.17 0.21 0.06 -0.03 0.54 9 1 0.11 0.04 0.25 0.18 0.15 -0.27 -0.11 -0.01 -0.53 10 1 0.03 -0.07 0.35 0.03 -0.07 -0.20 -0.04 0.05 -0.24 11 8 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.01 12 16 0.03 0.01 0.04 0.02 -0.02 0.00 0.00 0.00 0.01 13 8 -0.04 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 14 6 -0.01 0.02 -0.02 -0.08 0.15 0.02 0.03 0.02 -0.04 15 1 -0.03 -0.07 -0.03 -0.10 0.00 0.01 0.09 -0.18 0.00 16 1 -0.08 0.05 0.07 -0.30 0.19 0.10 -0.09 0.07 0.13 17 6 -0.05 -0.09 -0.17 -0.22 -0.02 0.06 0.04 -0.01 -0.06 18 1 -0.07 -0.29 0.49 -0.42 0.06 -0.17 0.11 -0.07 0.13 19 1 -0.21 0.51 -0.11 -0.24 -0.27 0.02 -0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1468 971.6183 984.8620 Red. masses -- 1.5610 1.7184 1.7035 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7943 6.7517 0.6997 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 8 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 9 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 10 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 11 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 12 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 14 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 15 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 16 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 17 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 19 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1838 1067.9956 1084.6988 Red. masses -- 1.8463 6.4686 2.4131 Frc consts -- 1.1951 4.3471 1.6728 IR Inten -- 79.2248 150.9415 78.6278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.01 0.03 0.11 0.01 0.02 0.03 0.00 2 6 0.08 -0.04 0.01 -0.11 0.03 0.02 -0.03 -0.05 0.01 3 6 -0.05 0.08 -0.06 0.08 -0.10 -0.02 0.02 0.00 -0.06 4 6 -0.04 -0.06 0.01 0.07 0.11 0.02 0.02 0.06 0.04 5 6 0.06 -0.02 0.00 -0.12 -0.01 0.01 -0.04 -0.01 -0.01 6 6 -0.02 0.07 0.01 0.03 -0.11 -0.01 0.03 -0.03 -0.01 7 1 0.13 0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 -0.01 8 1 -0.09 -0.02 -0.08 0.21 0.00 -0.05 0.11 -0.05 -0.07 9 1 -0.15 0.01 -0.02 0.24 -0.06 0.00 0.08 -0.03 0.01 10 1 0.03 -0.05 0.00 -0.11 0.21 0.03 -0.03 0.11 0.02 11 8 -0.04 -0.03 -0.02 0.04 0.04 0.01 0.13 0.08 0.09 12 16 0.05 0.01 -0.03 0.15 0.00 -0.15 -0.03 0.00 0.03 13 8 -0.09 0.00 0.07 -0.33 0.00 0.29 0.05 0.00 -0.05 14 6 0.06 0.04 0.02 -0.03 -0.06 -0.01 -0.16 -0.10 -0.13 15 1 -0.09 -0.09 -0.04 0.29 0.03 0.12 0.21 -0.01 0.04 16 1 0.10 0.04 0.15 -0.36 -0.05 -0.34 -0.33 -0.05 -0.23 17 6 -0.01 0.02 0.03 0.04 -0.01 0.03 -0.03 0.01 0.03 18 1 0.60 -0.03 0.04 -0.20 0.03 -0.10 0.52 -0.04 0.06 19 1 -0.65 -0.06 -0.12 0.10 -0.11 0.03 -0.59 -0.06 -0.11 28 29 30 A A A Frequencies -- 1104.0444 1131.4379 1150.4840 Red. masses -- 2.5056 1.3010 1.4230 Frc consts -- 1.7994 0.9813 1.1098 IR Inten -- 7.1342 20.5963 8.3894 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 -0.08 0.03 0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 0.02 -0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 0.07 0.07 -0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 -0.09 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 -0.02 -0.12 -0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 -0.15 -0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 8 1 0.43 -0.02 -0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 9 1 0.39 -0.06 -0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 10 1 -0.12 0.14 0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 11 8 -0.10 -0.04 -0.09 0.04 -0.01 0.09 0.01 0.01 0.00 12 16 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.05 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 14 6 0.12 0.04 0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 15 1 -0.09 0.10 0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 16 1 0.21 -0.02 0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 17 6 0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 18 1 0.34 0.01 -0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 19 1 -0.50 0.01 -0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8510 1199.9419 1236.7703 Red. masses -- 1.4209 1.1319 1.2292 Frc consts -- 1.1204 0.9603 1.1078 IR Inten -- 9.0943 54.8914 25.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 8 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 9 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 10 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 11 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 15 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 16 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 17 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 18 1 -0.14 -0.05 0.10 0.34 -0.19 0.56 0.26 0.07 -0.26 19 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 34 35 36 A A A Frequencies -- 1245.9276 1265.1847 1268.5994 Red. masses -- 1.2917 1.2156 1.1292 Frc consts -- 1.1814 1.1465 1.0707 IR Inten -- 29.8648 18.2478 26.1798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 8 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 9 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 10 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 11 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 12 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 15 1 0.27 -0.11 0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 16 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.45 0.17 0.48 17 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 18 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 19 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.8826 1294.1439 1354.1241 Red. masses -- 1.8490 1.5695 4.1434 Frc consts -- 1.7651 1.5488 4.4763 IR Inten -- 24.4838 39.5618 5.3516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 8 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 9 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 10 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 11 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 15 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 16 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 17 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 18 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.16 -0.05 -0.03 19 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 40 41 42 A A A Frequencies -- 1490.1694 1532.3311 1638.7619 Red. masses -- 4.9341 5.0436 10.4078 Frc consts -- 6.4555 6.9775 16.4681 IR Inten -- 14.7173 38.9250 4.0176 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 8 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 9 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 10 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 11 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 15 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 16 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 17 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 18 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 19 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9210 2652.9198 2655.2568 Red. masses -- 10.9569 1.0842 1.0856 Frc consts -- 17.5737 4.4960 4.5096 IR Inten -- 16.7946 66.4026 89.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.13 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.00 -0.01 0.01 0.02 -0.03 0.03 0.04 -0.06 15 1 0.02 -0.07 0.02 -0.13 0.01 0.31 -0.28 0.01 0.68 16 1 -0.12 0.02 -0.01 -0.04 -0.23 0.04 -0.09 -0.52 0.10 17 6 -0.03 -0.01 0.01 -0.01 0.04 0.07 0.00 -0.02 -0.03 18 1 0.01 0.00 0.02 -0.04 -0.51 -0.15 0.02 0.23 0.07 19 1 -0.04 -0.02 -0.03 0.16 0.08 -0.71 -0.07 -0.03 0.32 46 47 48 A A A Frequencies -- 2719.9131 2734.3247 2747.4166 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5586 4.6267 4.7569 IR Inten -- 60.4688 89.7167 14.1878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 8 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 9 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 10 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.22 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 16 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 17 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.75 -0.27 0.00 0.05 0.02 19 1 0.01 0.00 -0.03 -0.12 -0.03 0.57 0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0876 2757.7661 2766.7446 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.3855 213.3172 136.0123 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 8 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 9 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 10 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 16 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.086462621.009563181.20357 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00616 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42545 0.68857 0.56731 Zero-point vibrational energy 356047.7 (Joules/Mol) 85.09745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.39 166.46 211.68 340.57 389.65 (Kelvin) 426.68 490.79 505.59 620.33 641.19 674.25 803.29 832.30 925.82 995.89 1068.68 1148.73 1195.61 1241.33 1267.94 1298.29 1365.61 1397.94 1417.00 1508.10 1536.61 1560.64 1588.47 1627.88 1655.29 1664.45 1726.45 1779.43 1792.61 1820.32 1825.23 1831.39 1861.98 1948.28 2144.02 2204.68 2357.81 2373.87 3816.96 3820.32 3913.34 3934.08 3952.91 3959.64 3967.81 3980.72 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.808 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.336 Vibration 1 0.595 1.979 4.976 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644002D-46 -46.191112 -106.358967 Total V=0 0.153347D+17 16.185674 37.268892 Vib (Bot) 0.843695D-60 -60.073815 -138.325070 Vib (Bot) 1 0.448145D+01 0.651419 1.499947 Vib (Bot) 2 0.176811D+01 0.247509 0.569911 Vib (Bot) 3 0.137933D+01 0.139669 0.321599 Vib (Bot) 4 0.829612D+00 -0.081125 -0.186797 Vib (Bot) 5 0.713308D+00 -0.146723 -0.337842 Vib (Bot) 6 0.642521D+00 -0.192113 -0.442356 Vib (Bot) 7 0.543965D+00 -0.264429 -0.608871 Vib (Bot) 8 0.524553D+00 -0.280211 -0.645210 Vib (Bot) 9 0.403759D+00 -0.393878 -0.906937 Vib (Bot) 10 0.386154D+00 -0.413240 -0.951519 Vib (Bot) 11 0.360345D+00 -0.443282 -1.020695 Vib (Bot) 12 0.278832D+00 -0.554657 -1.277145 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.200896D+03 2.302972 5.302789 Vib (V=0) 1 0.500926D+01 0.699773 1.611288 Vib (V=0) 2 0.233745D+01 0.368742 0.849059 Vib (V=0) 3 0.196716D+01 0.293839 0.676590 Vib (V=0) 4 0.146864D+01 0.166914 0.384334 Vib (V=0) 5 0.137110D+01 0.137068 0.315611 Vib (V=0) 6 0.131415D+01 0.118644 0.273187 Vib (V=0) 7 0.123885D+01 0.093018 0.214183 Vib (V=0) 8 0.122468D+01 0.088021 0.202676 Vib (V=0) 9 0.114267D+01 0.057920 0.133365 Vib (V=0) 10 0.113176D+01 0.053753 0.123770 Vib (V=0) 11 0.111632D+01 0.047788 0.110036 Vib (V=0) 12 0.107249D+01 0.030394 0.069985 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891637D+06 5.950188 13.700815 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012105 -0.000004218 -0.000001672 2 6 -0.000010628 -0.000005103 -0.000007444 3 6 -0.000008115 0.000009416 0.000001904 4 6 0.000023598 -0.000014759 -0.000004669 5 6 0.000002346 0.000013417 0.000006790 6 6 -0.000006291 0.000005486 0.000005045 7 1 -0.000003719 0.000001353 -0.000002387 8 1 0.000002143 0.000000244 0.000005132 9 1 -0.000000642 -0.000003624 0.000001467 10 1 0.000001161 -0.000002171 -0.000002016 11 8 -0.000000335 0.000000432 0.000002627 12 16 -0.000015136 -0.000020655 -0.000025016 13 8 -0.000001114 -0.000001117 0.000008715 14 6 -0.000017756 0.000013066 -0.000012553 15 1 -0.000003870 -0.000007739 0.000009799 16 1 0.000002323 -0.000004305 -0.000005006 17 6 0.000039427 0.000037174 0.000007735 18 1 0.000006743 -0.000012348 0.000010165 19 1 -0.000022239 -0.000004550 0.000001386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039427 RMS 0.000011673 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027114 RMS 0.000006014 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03303 0.03747 0.04167 0.04467 Eigenvalues --- 0.06088 0.07070 0.08311 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11841 Eigenvalues --- 0.14165 0.14527 0.15188 0.15631 0.16197 Eigenvalues --- 0.16384 0.19369 0.21233 0.24580 0.25087 Eigenvalues --- 0.25229 0.25793 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33879 0.38441 0.40294 Eigenvalues --- 0.48159 0.49193 0.52695 0.53120 0.53611 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 63.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021975 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 0.00000 0.00000 -0.00002 -0.00002 2.63724 R2 2.64466 0.00001 0.00000 0.00003 0.00003 2.64469 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65588 0.00000 0.00000 0.00001 0.00001 2.65590 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66182 -0.00001 0.00000 -0.00004 -0.00004 2.66178 R7 2.80355 0.00000 0.00000 0.00004 0.00004 2.80359 R8 2.64716 0.00000 0.00000 0.00002 0.00002 2.64719 R9 2.83892 -0.00002 0.00000 -0.00003 -0.00003 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 3.17306 0.00000 0.00000 0.00007 0.00007 3.17314 R14 2.70753 0.00000 0.00000 0.00002 0.00002 2.70755 R15 2.76840 -0.00001 0.00000 -0.00002 -0.00002 2.76838 R16 3.48003 -0.00003 0.00000 -0.00018 -0.00018 3.47985 R17 2.09206 -0.00001 0.00000 -0.00005 -0.00005 2.09201 R18 2.09528 -0.00001 0.00000 -0.00003 -0.00003 2.09525 R19 2.08977 0.00001 0.00000 0.00007 0.00007 2.08984 R20 2.10319 -0.00001 0.00000 -0.00006 -0.00006 2.10314 A1 2.09812 0.00000 0.00000 0.00003 0.00003 2.09815 A2 2.09222 0.00000 0.00000 0.00002 0.00002 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09964 0.00000 0.00000 -0.00004 -0.00004 2.09960 A5 2.08982 0.00000 0.00000 0.00005 0.00005 2.08987 A6 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09368 A7 2.08223 0.00000 0.00000 0.00002 0.00002 2.08226 A8 2.09654 0.00000 0.00000 0.00007 0.00007 2.09660 A9 2.10400 -0.00001 0.00000 -0.00009 -0.00009 2.10391 A10 2.09508 0.00001 0.00000 0.00002 0.00002 2.09510 A11 2.08057 0.00001 0.00000 0.00001 0.00001 2.08057 A12 2.10687 -0.00001 0.00000 -0.00003 -0.00003 2.10684 A13 2.09847 0.00000 0.00000 -0.00004 -0.00004 2.09843 A14 2.09332 0.00000 0.00000 0.00003 0.00003 2.09334 A15 2.09140 0.00000 0.00000 0.00001 0.00001 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09532 0.00000 0.00000 -0.00003 -0.00003 2.09528 A18 2.09520 0.00000 0.00000 0.00003 0.00003 2.09523 A19 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A20 1.91210 0.00000 0.00000 -0.00005 -0.00005 1.91205 A21 1.77645 0.00000 0.00000 0.00001 0.00001 1.77646 A22 1.80173 0.00001 0.00000 0.00015 0.00015 1.80188 A23 1.90110 -0.00001 0.00000 -0.00005 -0.00005 1.90105 A24 1.96475 0.00000 0.00000 0.00001 0.00001 1.96476 A25 1.97784 0.00000 0.00000 0.00004 0.00004 1.97787 A26 1.91532 0.00000 0.00000 -0.00002 -0.00002 1.91530 A27 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A28 1.90223 0.00000 0.00000 0.00001 0.00001 1.90223 A29 1.98121 0.00000 0.00000 -0.00004 -0.00004 1.98117 A30 1.96187 0.00000 0.00000 -0.00003 -0.00003 1.96184 A31 1.91831 -0.00002 0.00000 -0.00015 -0.00015 1.91816 A32 1.87199 -0.00001 0.00000 -0.00019 -0.00019 1.87180 A33 1.89475 0.00002 0.00000 0.00036 0.00036 1.89511 A34 1.82823 0.00000 0.00000 0.00007 0.00007 1.82830 D1 -0.00425 0.00000 0.00000 -0.00011 -0.00011 -0.00436 D2 -3.13705 0.00000 0.00000 -0.00019 -0.00019 -3.13724 D3 3.13587 0.00000 0.00000 -0.00013 -0.00013 3.13574 D4 0.00307 0.00000 0.00000 -0.00021 -0.00021 0.00286 D5 -0.01095 0.00000 0.00000 0.00008 0.00008 -0.01087 D6 3.13659 0.00000 0.00000 0.00006 0.00006 3.13665 D7 3.13211 0.00000 0.00000 0.00010 0.00010 3.13221 D8 -0.00353 0.00000 0.00000 0.00008 0.00008 -0.00345 D9 0.01698 0.00000 0.00000 0.00002 0.00002 0.01700 D10 -3.09358 0.00000 0.00000 0.00002 0.00002 -3.09356 D11 -3.13342 0.00000 0.00000 0.00009 0.00009 -3.13333 D12 0.03920 0.00000 0.00000 0.00010 0.00010 0.03930 D13 -0.01467 0.00000 0.00000 0.00012 0.00012 -0.01456 D14 3.08790 0.00000 0.00000 0.00015 0.00015 3.08805 D15 3.09575 0.00000 0.00000 0.00012 0.00012 3.09587 D16 -0.08485 0.00000 0.00000 0.00015 0.00015 -0.08471 D17 -2.46527 0.00001 0.00000 0.00024 0.00024 -2.46502 D18 -0.33663 0.00000 0.00000 -0.00006 -0.00006 -0.33669 D19 1.69226 -0.00001 0.00000 -0.00008 -0.00008 1.69218 D20 0.70775 0.00001 0.00000 0.00024 0.00024 0.70799 D21 2.83638 -0.00001 0.00000 -0.00006 -0.00006 2.83632 D22 -1.41791 -0.00001 0.00000 -0.00009 -0.00009 -1.41800 D23 -0.00036 0.00000 0.00000 -0.00015 -0.00015 -0.00051 D24 3.13903 0.00000 0.00000 -0.00017 -0.00017 3.13886 D25 -3.10234 0.00000 0.00000 -0.00018 -0.00018 -3.10252 D26 0.03705 0.00000 0.00000 -0.00020 -0.00020 0.03685 D27 -0.83974 0.00000 0.00000 -0.00023 -0.00023 -0.83997 D28 1.28870 0.00000 0.00000 -0.00028 -0.00028 1.28842 D29 -2.82574 0.00000 0.00000 -0.00023 -0.00023 -2.82597 D30 2.26256 0.00000 0.00000 -0.00020 -0.00020 2.26237 D31 -1.89218 0.00000 0.00000 -0.00025 -0.00025 -1.89243 D32 0.27657 0.00000 0.00000 -0.00020 -0.00020 0.27637 D33 0.01323 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13431 0.00000 0.00000 0.00007 0.00007 -3.13424 D35 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D36 0.00948 0.00000 0.00000 0.00009 0.00009 0.00957 D37 1.43280 0.00001 0.00000 0.00056 0.00056 1.43336 D38 -0.46607 0.00000 0.00000 0.00041 0.00041 -0.46567 D39 1.10382 0.00000 0.00000 -0.00013 -0.00013 1.10369 D40 -1.05431 0.00000 0.00000 -0.00010 -0.00010 -1.05441 D41 -3.07653 0.00000 0.00000 -0.00011 -0.00011 -3.07664 D42 -0.41541 0.00000 0.00000 -0.00047 -0.00047 -0.41587 D43 -2.59328 0.00000 0.00000 -0.00026 -0.00026 -2.59355 D44 1.72332 -0.00001 0.00000 -0.00042 -0.00042 1.72290 D45 -2.39804 0.00000 0.00000 -0.00046 -0.00046 -2.39850 D46 1.70727 0.00000 0.00000 -0.00026 -0.00026 1.70701 D47 -0.25931 0.00000 0.00000 -0.00042 -0.00042 -0.25973 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.140423D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,14) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.6791 -DE/DX = 0.0 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.465 -DE/DX = 0.0 ! ! R16 R(12,17) 1.8416 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1088 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1059 -DE/DX = 0.0 ! ! R20 R(17,19) 1.113 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2135 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8752 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3007 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7378 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9595 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3031 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1227 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5501 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0391 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2077 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7149 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2335 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9382 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8282 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0529 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0462 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4123 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.555 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7831 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2317 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9251 -DE/DX = 0.0 ! ! A24 A(4,14,15) 112.5719 -DE/DX = 0.0 ! ! A25 A(4,14,16) 113.3217 -DE/DX = 0.0 ! ! A26 A(11,14,15) 109.7396 -DE/DX = 0.0 ! ! A27 A(11,14,16) 102.826 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9895 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5153 -DE/DX = 0.0 ! ! A30 A(3,17,18) 112.4069 -DE/DX = 0.0 ! ! A31 A(3,17,19) 109.911 -DE/DX = 0.0 ! ! A32 A(12,17,18) 107.2569 -DE/DX = 0.0 ! ! A33 A(12,17,19) 108.5611 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7498 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2432 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7395 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.6723 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1761 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6277 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7132 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.4568 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2023 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.973 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -177.2492 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.5318 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 2.246 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8408 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 176.9239 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 177.3736 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -4.8617 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) -141.2494 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -19.2876 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 96.9595 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) 40.5509 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 162.5126 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -81.2403 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0205 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8533 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -177.751 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 2.1228 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) -48.1138 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 73.837 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -161.903 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) 129.6353 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -108.4139 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 15.8462 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7582 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.5827 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.1158 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.5433 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) 82.0935 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) -26.7041 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) 63.2444 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) -60.4072 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) -176.2723 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) -23.8012 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -148.5841 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 98.7389 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) -137.3976 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 97.8195 -DE/DX = 0.0 ! ! 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:24:12 2018.