Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6040. 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 06-Feb-2018 ****************************************** %chk=H:\Exercise 3 TS comp\SJ1815_SO2_DAPM6(3).chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -4.53215 1.61595 -0.02228 C -3.15935 1.61595 -0.02228 C -2.43741 2.84107 -0.02228 C -3.15528 4.06494 -0.02191 C -4.5767 4.03556 -0.02176 C -5.2482 2.83759 -0.02205 H -5.09288 0.6696 -0.02236 H -2.59456 0.67163 -0.02251 H -5.12394 4.99002 -0.02167 H -6.34784 2.81122 -0.02194 O -1.05967 5.28973 -0.02207 S -0.34366 4.06784 -0.02253 O 1.49675 4.09911 0.27516 C -2.43253 5.28966 -0.02179 H -2.06602 6.18379 -0.48126 H -3.37836 5.48683 0.43802 C -1.01568 2.87061 -0.02254 H -0.76018 2.30031 0.84601 H -0.60366 2.40122 -0.89134 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) 1.3729 estimate D2E/DX2 ! ! R15 R(12,13) 1.8646 estimate D2E/DX2 ! ! R16 R(12,17) 1.3729 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) 120.3669 estimate D2E/DX2 ! ! A20 A(11,12,13) 118.9796 estimate D2E/DX2 ! ! A21 A(11,12,17) 120.3239 estimate D2E/DX2 ! ! A22 A(13,12,17) 119.8518 estimate D2E/DX2 ! ! A23 A(4,14,11) 120.5491 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) 69.9608 estimate D2E/DX2 ! ! A27 A(11,14,16) 152.1323 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(3,17,12) 120.4968 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) 110.358 estimate D2E/DX2 ! ! A33 A(12,17,19) 101.19 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) -179.9995 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) -0.0042 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) 0.0014 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) -179.9942 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) -169.4715 estimate D2E/DX2 ! ! D38 D(14,11,12,17) -0.0078 estimate D2E/DX2 ! ! D39 D(12,11,14,4) 0.0027 estimate D2E/DX2 ! ! D40 D(12,11,14,15) -152.7908 estimate D2E/DX2 ! ! D41 D(12,11,14,16) 113.2384 estimate D2E/DX2 ! ! D42 D(11,12,17,3) 0.0084 estimate D2E/DX2 ! ! D43 D(11,12,17,18) -120.003 estimate D2E/DX2 ! ! D44 D(11,12,17,19) 124.1585 estimate D2E/DX2 ! ! D45 D(13,12,17,3) 169.3802 estimate D2E/DX2 ! ! D46 D(13,12,17,18) 49.3688 estimate D2E/DX2 ! ! D47 D(13,12,17,19) -66.4697 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 -4.532149 1.615949 -0.022279 2 6 0 -3.159348 1.615949 -0.022279 3 6 0 -2.437410 2.841070 -0.022279 4 6 0 -3.155280 4.064936 -0.021909 5 6 0 -4.576696 4.035563 -0.021755 6 6 0 -5.248201 2.837588 -0.022045 7 1 0 -5.092880 0.669603 -0.022359 8 1 0 -2.594559 0.671627 -0.022507 9 1 0 -5.123937 4.990019 -0.021673 10 1 0 -6.347838 2.811221 -0.021943 11 8 0 -1.059669 5.289730 -0.022067 12 16 0 -0.343657 4.067838 -0.022526 13 8 0 1.496747 4.099113 0.275164 14 6 0 -2.432530 5.289662 -0.021794 15 1 0 -2.066016 6.183785 -0.481263 16 1 0 -3.378360 5.486835 0.438020 17 6 0 -1.015683 2.870613 -0.022542 18 1 0 -0.760184 2.300315 0.846008 19 1 0 -0.603660 2.401225 -0.891341 --------------------------------------------------------------------- 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 5.055174 4.231468 2.809645 2.427284 3.733954 12 S 4.853373 3.733614 2.426677 2.811625 4.233162 13 O 6.527033 5.285243 4.141103 4.661628 6.081029 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 4.853535 6.132892 4.866494 4.075304 5.840183 12 S 5.056488 5.839788 4.074409 4.868418 6.134271 13 O 6.868341 7.434598 5.345564 6.686949 7.955153 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 1.372861 2.419968 4.116408 0.000000 15 H 1.422297 2.766621 4.196585 1.070000 0.000000 16 H 2.372100 3.381579 5.071387 1.070000 1.747303 17 C 2.419517 1.372941 2.812498 2.803436 3.505814 18 H 3.127275 2.012954 2.941985 3.533556 4.306761 19 H 3.050745 1.897377 2.941984 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 2.916938 -1.096809 -0.012878 2 6 0 1.618628 -1.541615 0.020638 3 6 0 0.538542 -0.616687 0.026717 4 6 0 0.820535 0.773564 -0.002714 5 6 0 2.174344 1.206335 -0.037293 6 6 0 3.197937 0.290749 -0.042107 7 1 0 3.754156 -1.810275 -0.017568 8 1 0 1.390747 -2.617847 0.043555 9 1 0 2.382346 2.286470 -0.059731 10 1 0 4.246454 0.622103 -0.068807 11 8 0 -1.558577 1.253097 0.037063 12 16 0 -1.839451 -0.134683 0.066518 13 8 0 -3.596099 -0.706426 -0.186433 14 6 0 -0.260194 1.697854 0.003273 15 1 0 -0.887588 2.432585 0.463106 16 1 0 0.561153 2.183082 -0.481333 17 6 0 -0.815615 -1.049396 0.061411 18 1 0 -0.889700 -1.686247 -0.795229 19 1 0 -1.035641 -1.612270 0.944396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6655748 0.6898813 0.5514042 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 344.0356272896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.412128717004 A.U. after 26 cycles NFock= 25 Conv=0.56D-08 -V/T= 1.0119 ********************************************************************** 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 -- -1.29205 -1.17448 -1.13453 -1.05179 -0.98863 Alpha occ. eigenvalues -- -0.91919 -0.87930 -0.82581 -0.79741 -0.72159 Alpha occ. eigenvalues -- -0.69569 -0.67491 -0.65434 -0.60664 -0.58907 Alpha occ. eigenvalues -- -0.57109 -0.55432 -0.55132 -0.51305 -0.50738 Alpha occ. eigenvalues -- -0.48001 -0.46382 -0.44696 -0.41714 -0.38306 Alpha occ. eigenvalues -- -0.34105 -0.32103 -0.31265 -0.25828 Alpha virt. eigenvalues -- -0.03437 -0.01601 -0.01144 0.01737 0.05832 Alpha virt. eigenvalues -- 0.06868 0.09469 0.11406 0.11844 0.13209 Alpha virt. eigenvalues -- 0.14194 0.14434 0.15125 0.15500 0.16754 Alpha virt. eigenvalues -- 0.16991 0.17899 0.18594 0.18810 0.19886 Alpha virt. eigenvalues -- 0.20282 0.20377 0.20919 0.25068 0.27077 Alpha virt. eigenvalues -- 0.27820 0.29946 0.30972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.194608 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.119271 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.016180 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896899 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.260108 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.064329 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 0.841343 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848882 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.836202 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851220 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.349320 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.675734 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 6.858585 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.485494 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.711949 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.763201 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.786521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.728959 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 0.711196 Mulliken charges: 1 1 C -0.194608 2 C -0.119271 3 C -0.016180 4 C 0.103101 5 C -0.260108 6 C -0.064329 7 H 0.158657 8 H 0.151118 9 H 0.163798 10 H 0.148780 11 O -0.349320 12 S 1.324266 13 O -0.858585 14 C -0.485494 15 H 0.288051 16 H 0.236799 17 C -0.786521 18 H 0.271041 19 H 0.288804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035951 2 C 0.031848 3 C -0.016180 4 C 0.103101 5 C -0.096311 6 C 0.084451 11 O -0.349320 12 S 1.324266 13 O -0.858585 14 C 0.039356 17 C -0.226676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2720 Y= 0.3793 Z= 0.1434 Tot= 8.2819 N-N= 3.440356272896D+02 E-N=-6.144527000010D+02 KE=-3.454115644021D+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 -0.017667179 -0.001182008 0.000210296 2 6 0.019167203 0.002790050 0.002238192 3 6 -0.100461382 -0.007269737 -0.006572901 4 6 -0.000992545 -0.102243722 -0.048132546 5 6 -0.006902658 -0.001046130 -0.003257539 6 6 -0.006959973 -0.013056778 0.000241172 7 1 0.002721698 0.004401388 -0.000257927 8 1 -0.003268121 0.003772715 -0.000310366 9 1 0.000438298 -0.004291145 -0.000696405 10 1 0.004554171 0.000206873 -0.000172106 11 8 0.037684585 0.045135323 0.059479348 12 16 0.435998863 0.294118516 -0.023393929 13 8 -0.147149126 -0.020498792 -0.008385240 14 6 -0.071995600 0.031522858 -0.006745742 15 1 -0.054852481 0.065496505 -0.060996219 16 1 -0.003190163 0.097807947 0.070538638 17 6 -0.117313869 -0.298335075 0.031971146 18 1 0.016352479 -0.050181472 0.037510688 19 1 0.013835799 -0.047147316 -0.043268559 ------------------------------------------------------------------- Cartesian Forces: Max 0.435998863 RMS 0.091226722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.395863593 RMS 0.055674259 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 --- 0.01804 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02194 0.02286 0.02360 Eigenvalues --- 0.03555 0.04409 0.05040 0.05828 0.06210 Eigenvalues --- 0.08234 0.10126 0.11045 0.12357 0.12970 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20439 Eigenvalues --- 0.21624 0.22000 0.22589 0.23769 0.24543 Eigenvalues --- 0.24731 0.25000 0.33645 0.33659 0.33683 Eigenvalues --- 0.33687 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38102 0.39670 0.40122 0.41524 0.42256 Eigenvalues --- 0.42748 0.48479 0.49137 0.49799 1.07438 Eigenvalues --- 1.33544 RFO step: Lambda=-3.25403043D-01 EMin= 1.80443151D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.04438282 RMS(Int)= 0.00106159 Iteration 2 RMS(Cart)= 0.00112228 RMS(Int)= 0.00032822 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00032822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00560 0.00000 0.00402 0.00399 2.59821 R2 2.67590 -0.01427 0.00000 -0.00775 -0.00778 2.66813 R3 2.07869 -0.00517 0.00000 -0.00368 -0.00368 2.07502 R4 2.68721 -0.00412 0.00000 -0.00278 -0.00279 2.68442 R5 2.07933 -0.00492 0.00000 -0.00349 -0.00349 2.07583 R6 2.68127 0.04541 0.00000 0.01922 0.01920 2.70047 R7 2.68725 0.09176 0.00000 0.06074 0.06051 2.74777 R8 2.68666 0.01836 0.00000 0.01063 0.01066 2.69732 R9 2.68735 0.14675 0.00000 0.08156 0.08175 2.76910 R10 2.59524 0.00730 0.00000 0.00434 0.00435 2.59958 R11 2.07909 -0.00394 0.00000 -0.00280 -0.00280 2.07629 R12 2.07861 -0.00456 0.00000 -0.00324 -0.00324 2.07537 R13 2.67628 0.12367 0.00000 0.04421 0.04425 2.72053 R14 2.59433 0.14673 0.00000 0.08073 0.08096 2.67529 R15 3.52356 -0.14692 0.00000 -0.12759 -0.12759 3.39597 R16 2.59448 0.39586 0.00000 0.11229 0.11210 2.70658 R17 2.02201 0.06213 0.00000 0.04189 0.04189 2.06390 R18 2.02201 0.05116 0.00000 0.03449 0.03449 2.05650 R19 2.02201 0.06110 0.00000 0.04119 0.04119 2.06320 R20 2.02201 0.06114 0.00000 0.04122 0.04122 2.06323 A1 2.10096 -0.00262 0.00000 -0.00278 -0.00283 2.09814 A2 2.10570 0.00121 0.00000 0.00129 0.00131 2.10701 A3 2.07652 0.00141 0.00000 0.00149 0.00151 2.07803 A4 2.10330 0.01042 0.00000 0.00663 0.00660 2.10990 A5 2.10981 -0.00611 0.00000 -0.00419 -0.00417 2.10563 A6 2.07008 -0.00431 0.00000 -0.00244 -0.00243 2.06765 A7 2.07862 0.00322 0.00000 0.00233 0.00243 2.08104 A8 2.12407 -0.03709 0.00000 -0.02308 -0.02303 2.10104 A9 2.08050 0.03386 0.00000 0.02075 0.02058 2.10108 A10 2.08061 -0.02965 0.00000 -0.01632 -0.01640 2.06422 A11 2.07798 0.06463 0.00000 0.02800 0.02826 2.10624 A12 2.12459 -0.03498 0.00000 -0.01168 -0.01187 2.11272 A13 2.10235 0.01685 0.00000 0.01015 0.01020 2.11256 A14 2.07073 -0.00660 0.00000 -0.00331 -0.00334 2.06739 A15 2.11010 -0.01025 0.00000 -0.00684 -0.00687 2.10323 A16 2.10053 0.00178 0.00000 -0.00001 -0.00002 2.10052 A17 2.07699 -0.00079 0.00000 0.00010 0.00011 2.07710 A18 2.10566 -0.00099 0.00000 -0.00009 -0.00009 2.10557 A19 2.10080 0.04356 0.00000 0.04224 0.04287 2.14367 A20 2.07659 0.05381 0.00000 0.03252 0.03241 2.10899 A21 2.10005 -0.04580 0.00000 -0.01489 -0.01498 2.08507 A22 2.09181 -0.01093 0.00000 -0.02084 -0.02085 2.07096 A23 2.10398 -0.04700 0.00000 -0.05262 -0.05305 2.05093 A24 2.67635 -0.05368 0.00000 -0.05598 -0.05592 2.62043 A25 1.27603 0.08515 0.00000 0.09059 0.09138 1.36741 A26 1.22105 0.07022 0.00000 0.07508 0.07511 1.29616 A27 2.65521 -0.06157 0.00000 -0.06594 -0.06614 2.58907 A28 1.91063 -0.05907 0.00000 -0.06041 -0.05779 1.85285 A29 2.10307 -0.04926 0.00000 -0.02347 -0.02371 2.07936 A30 1.80032 0.00983 0.00000 0.00220 0.00244 1.80275 A31 1.95630 0.00184 0.00000 -0.00548 -0.00531 1.95098 A32 1.92611 0.02453 0.00000 0.01880 0.01885 1.94496 A33 1.76610 0.02896 0.00000 0.02166 0.02167 1.78777 A34 1.91063 -0.01558 0.00000 -0.01444 -0.01467 1.89596 D1 -0.00019 -0.00165 0.00000 -0.00181 -0.00180 -0.00200 D2 -3.14154 -0.00285 0.00000 -0.00265 -0.00266 3.13898 D3 3.14151 -0.00007 0.00000 -0.00034 -0.00033 3.14118 D4 0.00016 -0.00127 0.00000 -0.00119 -0.00119 -0.00103 D5 -0.00005 0.00108 0.00000 0.00086 0.00087 0.00082 D6 -3.14148 0.00116 0.00000 0.00108 0.00109 -3.14039 D7 3.14144 -0.00048 0.00000 -0.00058 -0.00057 3.14086 D8 0.00001 -0.00040 0.00000 -0.00036 -0.00035 -0.00035 D9 0.00030 -0.00036 0.00000 0.00026 0.00022 0.00052 D10 -3.14138 -0.00676 0.00000 -0.00668 -0.00668 3.13513 D11 -3.14153 0.00081 0.00000 0.00108 0.00106 -3.14047 D12 -0.00002 -0.00559 0.00000 -0.00586 -0.00584 -0.00586 D13 -0.00017 0.00290 0.00000 0.00220 0.00222 0.00205 D14 3.14150 -0.00088 0.00000 -0.00196 -0.00201 3.13949 D15 3.14150 0.00915 0.00000 0.00896 0.00912 -3.13256 D16 -0.00001 0.00537 0.00000 0.00480 0.00489 0.00487 D17 -3.14158 -0.00029 0.00000 -0.00084 -0.00081 3.14079 D18 -0.98577 0.00803 0.00000 0.01053 0.01055 -0.97522 D19 1.06780 -0.00377 0.00000 -0.00784 -0.00782 1.05998 D20 -0.00007 -0.00670 0.00000 -0.00779 -0.00778 -0.00786 D21 2.15574 0.00162 0.00000 0.00358 0.00357 2.15931 D22 -2.07388 -0.01018 0.00000 -0.01479 -0.01479 -2.08867 D23 -0.00007 -0.00351 0.00000 -0.00317 -0.00317 -0.00325 D24 -3.14138 -0.00169 0.00000 -0.00147 -0.00146 3.14034 D25 3.14145 0.00038 0.00000 0.00111 0.00107 -3.14067 D26 0.00014 0.00220 0.00000 0.00281 0.00279 0.00292 D27 0.00003 -0.00067 0.00000 0.00004 0.00004 0.00006 D28 1.86382 0.00617 0.00000 0.00371 0.00437 1.86819 D29 -2.67606 0.04007 0.00000 0.04525 0.04501 -2.63105 D30 -3.14149 -0.00454 0.00000 -0.00423 -0.00431 3.13738 D31 -1.27770 0.00229 0.00000 -0.00056 0.00002 -1.27768 D32 0.46561 0.03620 0.00000 0.04097 0.04066 0.50627 D33 0.00018 0.00153 0.00000 0.00166 0.00166 0.00184 D34 -3.14158 0.00145 0.00000 0.00143 0.00144 -3.14014 D35 3.14149 -0.00033 0.00000 -0.00008 -0.00009 3.14140 D36 -0.00027 -0.00041 0.00000 -0.00031 -0.00031 -0.00058 D37 -2.95783 0.02059 0.00000 0.02114 0.02158 -2.93626 D38 -0.00014 0.00158 0.00000 -0.00088 -0.00086 -0.00099 D39 0.00005 -0.00285 0.00000 -0.00208 -0.00208 -0.00203 D40 -2.66670 0.03790 0.00000 0.04061 0.04043 -2.62628 D41 1.97638 0.01925 0.00000 0.01474 0.01561 1.99199 D42 0.00015 0.00324 0.00000 0.00584 0.00576 0.00590 D43 -2.09445 0.00549 0.00000 0.00399 0.00405 -2.09040 D44 2.16697 -0.00128 0.00000 0.00192 0.00164 2.16861 D45 2.95624 -0.00917 0.00000 -0.01075 -0.01058 2.94567 D46 0.86165 -0.00692 0.00000 -0.01260 -0.01228 0.84937 D47 -1.16012 -0.01369 0.00000 -0.01467 -0.01470 -1.17481 Item Value Threshold Converged? Maximum Force 0.395864 0.000450 NO RMS Force 0.055674 0.000300 NO Maximum Displacement 0.233324 0.001800 NO RMS Displacement 0.044510 0.001200 NO Predicted change in Energy=-1.328811D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.538932 1.604525 -0.026825 2 6 0 -3.164045 1.612561 -0.027984 3 6 0 -2.441932 2.835862 -0.027700 4 6 0 -3.161013 4.070787 -0.025541 5 6 0 -4.587550 4.022443 -0.021165 6 6 0 -5.256574 2.820449 -0.022893 7 1 0 -5.094387 0.657326 -0.027441 8 1 0 -2.598632 0.670768 -0.028573 9 1 0 -5.143436 4.970168 -0.018289 10 1 0 -6.354415 2.790923 -0.020874 11 8 0 -1.033001 5.311504 -0.021952 12 16 0 -0.286734 4.080383 -0.021711 13 8 0 1.482443 4.075689 0.293640 14 6 0 -2.448150 5.351039 -0.022538 15 1 0 -2.126309 6.257158 -0.540414 16 1 0 -3.367808 5.610305 0.498328 17 6 0 -0.987899 2.831490 -0.020832 18 1 0 -0.742867 2.236905 0.861467 19 1 0 -0.580068 2.332356 -0.902079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374911 0.000000 3 C 2.431790 1.420532 0.000000 4 C 2.825086 2.458229 1.429029 0.000000 5 C 2.418414 2.798919 2.451876 1.427362 0.000000 6 C 1.411913 2.416133 2.814688 2.440231 1.375640 7 H 1.098051 2.153762 3.432424 3.922964 3.403077 8 H 2.153293 1.098484 2.170757 3.446217 3.897381 9 H 3.419511 3.897642 3.442888 2.176911 1.098727 10 H 2.168768 3.401036 3.912747 3.440333 2.153708 11 O 5.102280 4.268906 2.848495 2.463296 3.781070 12 S 4.920477 3.790661 2.488724 2.874298 4.301206 13 O 6.516618 5.268804 4.128092 4.654415 6.078383 14 C 4.290426 3.806410 2.515191 1.465342 2.518372 15 H 5.266073 4.786624 3.473869 2.473040 3.364711 16 H 4.206375 4.037385 2.971782 1.639304 2.068562 17 C 3.757035 2.494284 1.454056 2.501660 3.791551 18 H 3.949566 2.653871 2.009026 3.161857 4.329985 19 H 4.119273 2.821185 2.117686 3.232915 4.437602 6 7 8 9 10 6 C 0.000000 7 H 2.169199 0.000000 8 H 3.418452 2.495791 0.000000 9 H 2.152699 4.313131 4.996096 0.000000 10 H 1.098240 2.477892 4.312890 2.493108 0.000000 11 O 4.903460 6.177074 4.897721 4.124584 5.888189 12 S 5.127060 5.901769 4.119514 4.937539 6.203182 13 O 6.862227 7.419096 5.324705 6.693255 7.947697 14 C 3.780361 5.388277 4.682694 2.722066 4.670450 15 H 4.677324 6.358518 5.629638 3.321448 5.491957 16 H 3.409165 5.271575 5.026756 1.956917 4.139844 17 C 4.268690 4.646533 2.695040 4.673590 5.366669 18 H 4.636395 4.713910 2.586275 5.254494 5.707445 19 H 4.783400 4.893852 2.756536 5.344480 5.859171 11 12 13 14 15 11 O 0.000000 12 S 1.439643 0.000000 13 O 2.820336 1.797068 0.000000 14 C 1.415701 2.507247 4.144399 0.000000 15 H 1.535704 2.896798 4.298551 1.092167 0.000000 16 H 2.410663 3.479097 5.091352 1.088251 1.743194 17 C 2.480424 1.432260 2.783795 2.912124 3.647074 18 H 3.212128 2.094391 2.942034 3.658864 4.476787 19 H 3.139282 1.979064 2.953456 3.657290 4.233880 16 17 18 19 16 H 0.000000 17 C 3.695309 0.000000 18 H 4.289756 1.091798 0.000000 19 H 4.525216 1.091814 1.773615 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 2.936469 -1.101716 -0.012356 2 6 0 1.633861 -1.540198 0.024065 3 6 0 0.553766 -0.617566 0.031546 4 6 0 0.832575 0.783646 0.000012 5 6 0 2.197042 1.200713 -0.040597 6 6 0 3.220050 0.281029 -0.045459 7 1 0 3.769316 -1.817294 -0.017658 8 1 0 1.405117 -2.614346 0.047494 9 1 0 2.414802 2.277342 -0.066120 10 1 0 4.267658 0.609281 -0.075430 11 8 0 -1.582593 1.266531 0.040167 12 16 0 -1.888395 -0.139943 0.069967 13 8 0 -3.566475 -0.723680 -0.199759 14 6 0 -0.257328 1.763097 0.004034 15 1 0 -0.844824 2.524277 0.521996 16 1 0 0.516882 2.298001 -0.542562 17 6 0 -0.819820 -1.093597 0.062087 18 1 0 -0.877323 -1.750155 -0.808343 19 1 0 -1.024443 -1.683272 0.957894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5766150 0.6809496 0.5421841 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 341.4530425276 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000122 0.000191 -0.000652 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279544551415 A.U. after 19 cycles NFock= 18 Conv=0.89D-08 -V/T= 1.0081 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 -0.014983930 -0.000986658 0.000236320 2 6 0.019158083 0.004144158 0.002147200 3 6 -0.067546703 0.009031919 -0.006170572 4 6 0.009239851 -0.067277070 -0.042482888 5 6 0.007411016 0.005502273 -0.002208134 6 6 -0.005855894 -0.010695492 0.000411057 7 1 0.002418227 0.003366727 -0.000289103 8 1 -0.002780346 0.002893634 -0.000328127 9 1 0.000951502 -0.003645789 -0.000592908 10 1 0.003771375 0.000522699 -0.000157745 11 8 -0.010837276 0.035246911 0.053301200 12 16 0.367716993 0.226949922 -0.024419883 13 8 -0.141970747 -0.018147074 -0.008202768 14 6 -0.049071890 0.013482971 -0.005262149 15 1 -0.046266046 0.029722274 -0.047371199 16 1 0.013898839 0.068930094 0.055759709 17 6 -0.102971374 -0.230026063 0.030116084 18 1 0.011092730 -0.035435632 0.021925239 19 1 0.006625591 -0.033579805 -0.026411332 ------------------------------------------------------------------- Cartesian Forces: Max 0.367716993 RMS 0.073529526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.297932545 RMS 0.041285441 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= -1.33D-01 DEPred=-1.33D-01 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3536D-01 Trust test= 9.98D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08855419 RMS(Int)= 0.00781591 Iteration 2 RMS(Cart)= 0.00788975 RMS(Int)= 0.00209188 Iteration 3 RMS(Cart)= 0.00004581 RMS(Int)= 0.00209166 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00209166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59821 0.00531 0.00797 0.00000 0.00775 2.60595 R2 2.66813 -0.01096 -0.01555 0.00000 -0.01571 2.65242 R3 2.07502 -0.00413 -0.00735 0.00000 -0.00735 2.06766 R4 2.68442 -0.00649 -0.00559 0.00000 -0.00566 2.67876 R5 2.07583 -0.00391 -0.00699 0.00000 -0.00699 2.06885 R6 2.70047 0.01817 0.03840 0.00000 0.03836 2.73884 R7 2.74777 0.05149 0.12102 0.00000 0.11968 2.86745 R8 2.69732 0.00099 0.02133 0.00000 0.02155 2.71887 R9 2.76910 0.07823 0.16350 0.00000 0.16462 2.93371 R10 2.59958 0.00608 0.00869 0.00000 0.00876 2.60834 R11 2.07629 -0.00363 -0.00560 0.00000 -0.00560 2.07069 R12 2.07537 -0.00378 -0.00647 0.00000 -0.00647 2.06890 R13 2.72053 0.09428 0.08851 0.00000 0.08878 2.80932 R14 2.67529 0.07891 0.16191 0.00000 0.16325 2.83854 R15 3.39597 -0.14116 -0.25519 0.00000 -0.25519 3.14078 R16 2.70658 0.29793 0.22419 0.00000 0.22301 2.92959 R17 2.06390 0.03349 0.08378 0.00000 0.08378 2.14768 R18 2.05650 0.03136 0.06898 0.00000 0.06898 2.12547 R19 2.06320 0.03951 0.08239 0.00000 0.08239 2.14558 R20 2.06323 0.03914 0.08244 0.00000 0.08244 2.14567 A1 2.09814 -0.00410 -0.00565 0.00000 -0.00596 2.09218 A2 2.10701 0.00165 0.00263 0.00000 0.00278 2.10979 A3 2.07803 0.00245 0.00302 0.00000 0.00317 2.08121 A4 2.10990 0.00598 0.01320 0.00000 0.01300 2.12290 A5 2.10563 -0.00392 -0.00835 0.00000 -0.00825 2.09738 A6 2.06765 -0.00206 -0.00485 0.00000 -0.00475 2.06290 A7 2.08104 0.00349 0.00485 0.00000 0.00543 2.08648 A8 2.10104 -0.02895 -0.04606 0.00000 -0.04581 2.05523 A9 2.10108 0.02543 0.04117 0.00000 0.04020 2.14128 A10 2.06422 -0.01661 -0.03279 0.00000 -0.03327 2.03095 A11 2.10624 0.05009 0.05652 0.00000 0.05814 2.16438 A12 2.11272 -0.03349 -0.02374 0.00000 -0.02494 2.08778 A13 2.11256 0.01177 0.02041 0.00000 0.02079 2.13334 A14 2.06739 -0.00482 -0.00667 0.00000 -0.00686 2.06053 A15 2.10323 -0.00695 -0.01374 0.00000 -0.01393 2.08930 A16 2.10052 -0.00053 -0.00003 0.00000 -0.00004 2.10048 A17 2.07710 0.00070 0.00021 0.00000 0.00021 2.07731 A18 2.10557 -0.00017 -0.00018 0.00000 -0.00018 2.10540 A19 2.14367 0.03289 0.08574 0.00000 0.08958 2.23325 A20 2.10899 0.05138 0.06481 0.00000 0.06406 2.17305 A21 2.08507 -0.04230 -0.02995 0.00000 -0.03050 2.05457 A22 2.07096 -0.01261 -0.04170 0.00000 -0.04157 2.02939 A23 2.05093 -0.02756 -0.10610 0.00000 -0.10860 1.94233 A24 2.62043 -0.05047 -0.11184 0.00000 -0.10960 2.51083 A25 1.36741 0.06386 0.18277 0.00000 0.18662 1.55403 A26 1.29616 0.05081 0.15022 0.00000 0.14939 1.44555 A27 2.58907 -0.05466 -0.13228 0.00000 -0.13148 2.45759 A28 1.85285 -0.03589 -0.11558 0.00000 -0.09961 1.75323 A29 2.07936 -0.03859 -0.04742 0.00000 -0.04901 2.03034 A30 1.80275 0.00826 0.00487 0.00000 0.00632 1.80907 A31 1.95098 0.00213 -0.01063 0.00000 -0.00948 1.94150 A32 1.94496 0.01925 0.03770 0.00000 0.03795 1.98291 A33 1.78777 0.02223 0.04334 0.00000 0.04341 1.83118 A34 1.89596 -0.01296 -0.02935 0.00000 -0.03074 1.86523 D1 -0.00200 -0.00160 -0.00361 0.00000 -0.00361 -0.00561 D2 3.13898 -0.00276 -0.00532 0.00000 -0.00550 3.13349 D3 3.14118 -0.00006 -0.00066 0.00000 -0.00056 3.14062 D4 -0.00103 -0.00121 -0.00237 0.00000 -0.00244 -0.00347 D5 0.00082 0.00111 0.00175 0.00000 0.00191 0.00274 D6 -3.14039 0.00117 0.00219 0.00000 0.00228 -3.13811 D7 3.14086 -0.00041 -0.00115 0.00000 -0.00109 3.13977 D8 -0.00035 -0.00035 -0.00071 0.00000 -0.00072 -0.00107 D9 0.00052 -0.00041 0.00044 0.00000 0.00011 0.00062 D10 3.13513 -0.00651 -0.01335 0.00000 -0.01364 3.12149 D11 -3.14047 0.00072 0.00211 0.00000 0.00196 -3.13852 D12 -0.00586 -0.00538 -0.01168 0.00000 -0.01179 -0.01764 D13 0.00205 0.00281 0.00444 0.00000 0.00474 0.00679 D14 3.13949 -0.00131 -0.00402 0.00000 -0.00423 3.13526 D15 -3.13256 0.00914 0.01824 0.00000 0.01955 -3.11302 D16 0.00487 0.00501 0.00978 0.00000 0.01058 0.01545 D17 3.14079 -0.00013 -0.00161 0.00000 -0.00117 3.13962 D18 -0.97522 0.00662 0.02109 0.00000 0.02132 -0.95390 D19 1.05998 -0.00293 -0.01563 0.00000 -0.01537 1.04461 D20 -0.00786 -0.00639 -0.01557 0.00000 -0.01553 -0.02339 D21 2.15931 0.00035 0.00714 0.00000 0.00696 2.16627 D22 -2.08867 -0.00919 -0.02959 0.00000 -0.02973 -2.11840 D23 -0.00325 -0.00336 -0.00635 0.00000 -0.00654 -0.00979 D24 3.14034 -0.00171 -0.00292 0.00000 -0.00293 3.13741 D25 -3.14067 0.00058 0.00215 0.00000 0.00180 -3.13887 D26 0.00292 0.00222 0.00557 0.00000 0.00541 0.00833 D27 0.00006 -0.00027 0.00007 0.00000 -0.00017 -0.00011 D28 1.86819 0.00652 0.00875 0.00000 0.01369 1.88188 D29 -2.63105 0.03677 0.09002 0.00000 0.08925 -2.54180 D30 3.13738 -0.00447 -0.00863 0.00000 -0.00943 3.12796 D31 -1.27768 0.00233 0.00005 0.00000 0.00443 -1.27324 D32 0.50627 0.03258 0.08132 0.00000 0.08000 0.58627 D33 0.00184 0.00144 0.00332 0.00000 0.00337 0.00521 D34 -3.14014 0.00138 0.00287 0.00000 0.00300 -3.13714 D35 3.14140 -0.00023 -0.00017 0.00000 -0.00029 3.14111 D36 -0.00058 -0.00030 -0.00062 0.00000 -0.00066 -0.00125 D37 -2.93626 0.02237 0.04316 0.00000 0.04601 -2.89025 D38 -0.00099 0.00098 -0.00172 0.00000 -0.00115 -0.00215 D39 -0.00203 -0.00258 -0.00415 0.00000 -0.00435 -0.00638 D40 -2.62628 0.03812 0.08085 0.00000 0.07978 -2.54649 D41 1.99199 0.01815 0.03122 0.00000 0.03854 2.03053 D42 0.00590 0.00344 0.01151 0.00000 0.01068 0.01659 D43 -2.09040 0.00522 0.00810 0.00000 0.00825 -2.08214 D44 2.16861 -0.00025 0.00327 0.00000 0.00132 2.16994 D45 2.94567 -0.00979 -0.02115 0.00000 -0.02005 2.92561 D46 0.84937 -0.00801 -0.02456 0.00000 -0.02248 0.82689 D47 -1.17481 -0.01348 -0.02939 0.00000 -0.02941 -1.20422 Item Value Threshold Converged? Maximum Force 0.297933 0.000450 NO RMS Force 0.041285 0.000300 NO Maximum Displacement 0.482205 0.001800 NO RMS Displacement 0.089614 0.001200 NO Predicted change in Energy=-1.466405D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.550260 1.582640 -0.036898 2 6 0 -3.171458 1.606460 -0.040236 3 6 0 -2.448941 2.826043 -0.038731 4 6 0 -3.169432 4.083587 -0.032778 5 6 0 -4.605538 3.997103 -0.019972 6 6 0 -5.270257 2.787443 -0.025051 7 1 0 -5.095565 0.634048 -0.039022 8 1 0 -2.604970 0.669632 -0.041792 9 1 0 -5.178111 4.931330 -0.011177 10 1 0 -6.364489 2.752232 -0.019201 11 8 0 -0.987889 5.348592 -0.019391 12 16 0 -0.176869 4.102679 -0.017421 13 8 0 1.447864 4.037379 0.326553 14 6 0 -2.484498 5.476739 -0.022487 15 1 0 -2.262084 6.394822 -0.654382 16 1 0 -3.327461 5.865477 0.612623 17 6 0 -0.933650 2.749673 -0.015689 18 1 0 -0.711573 2.105533 0.892543 19 1 0 -0.536125 2.191228 -0.920863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379012 0.000000 3 C 2.441638 1.417539 0.000000 4 C 2.856823 2.477138 1.449330 0.000000 5 C 2.415155 2.787861 2.454108 1.438764 0.000000 6 C 1.403598 2.408300 2.821614 2.468504 1.380273 7 H 1.094161 2.155870 3.436490 3.950866 3.398621 8 H 2.148897 1.094786 2.162050 3.460315 3.882629 9 H 3.407137 3.883589 3.446935 2.180350 1.095763 10 H 2.158631 3.392445 3.916293 3.461369 2.154905 11 O 5.183935 4.332662 2.915184 2.521814 3.861852 12 S 5.047526 3.898614 2.606254 2.992663 4.429928 13 O 6.491173 5.232784 4.097054 4.631487 6.063446 14 C 4.408127 3.930812 2.650984 1.552454 2.586143 15 H 5.364153 4.912489 3.626311 2.559587 3.412229 16 H 4.501089 4.311587 3.230204 1.901749 2.350421 17 C 3.800300 2.513031 1.517389 2.603524 3.877997 18 H 3.984067 2.677719 2.098774 3.287854 4.424215 19 H 4.155123 2.839443 2.200002 3.362145 4.542346 6 7 8 9 10 6 C 0.000000 7 H 2.160514 0.000000 8 H 3.404286 2.490851 0.000000 9 H 2.145911 4.298164 4.978359 0.000000 10 H 1.094814 2.469264 4.297874 2.481133 0.000000 11 O 4.989809 6.253024 4.950567 4.210954 5.970671 12 S 5.260466 6.018757 4.205006 5.069430 6.333273 13 O 6.842450 7.384630 5.282315 6.694532 7.924898 14 C 3.872050 5.501781 4.808654 2.748299 4.741021 15 H 4.739024 6.449326 5.768071 3.325468 5.522830 16 H 3.695318 5.560456 5.286497 2.164871 4.394887 17 C 4.336782 4.668828 2.668438 4.772326 5.430841 18 H 4.699849 4.717252 2.553378 5.362070 5.762374 19 H 4.854890 4.898055 2.714431 5.466601 5.924318 11 12 13 14 15 11 O 0.000000 12 S 1.486626 0.000000 13 O 2.787804 1.662029 0.000000 14 C 1.502088 2.685743 4.202030 0.000000 15 H 1.766744 3.163504 4.503719 1.136502 0.000000 16 H 2.477944 3.664783 5.121279 1.124752 1.737969 17 C 2.599487 1.550273 2.728905 3.137206 3.931892 18 H 3.380149 2.258879 2.952210 3.917342 4.816126 19 H 3.314467 2.144509 2.983376 3.924005 4.551939 16 17 18 19 16 H 0.000000 17 C 3.979113 0.000000 18 H 4.588943 1.135395 0.000000 19 H 4.862431 1.135441 1.823888 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 2.972497 -1.110227 -0.011393 2 6 0 1.661836 -1.536920 0.030751 3 6 0 0.581259 -0.619499 0.041199 4 6 0 0.851842 0.803918 0.006149 5 6 0 2.236861 1.189897 -0.046644 6 6 0 3.259670 0.263080 -0.051955 7 1 0 3.797241 -1.829213 -0.018096 8 1 0 1.432081 -2.607055 0.054825 9 1 0 2.473039 2.259442 -0.078109 10 1 0 4.305064 0.586242 -0.088488 11 8 0 -1.622624 1.288687 0.045645 12 16 0 -1.982744 -0.153358 0.075254 13 8 0 -3.505239 -0.749909 -0.222196 14 6 0 -0.250041 1.897520 0.005547 15 1 0 -0.744196 2.702882 0.637084 16 1 0 0.404245 2.529635 -0.655822 17 6 0 -0.826353 -1.185789 0.061529 18 1 0 -0.848346 -1.881386 -0.835568 19 1 0 -0.997744 -1.828926 0.981434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4083418 0.6651783 0.5251968 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 336.8265908991 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000416 0.000304 -0.001281 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.119709041653 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0035 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 -0.009930769 -0.001246987 0.000284637 2 6 0.018949838 0.007197146 0.001591652 3 6 -0.017555568 0.029922093 -0.004059173 4 6 0.016976690 -0.020329255 -0.029660261 5 6 0.028076257 0.015183736 -0.001274071 6 6 -0.003917223 -0.005591539 0.000573940 7 1 0.001888022 0.001401521 -0.000321494 8 1 -0.001769973 0.001169118 -0.000356236 9 1 0.001497417 -0.002300303 -0.000434545 10 1 0.002139171 0.001173598 -0.000094207 11 8 -0.069894656 0.021464613 0.037486402 12 16 0.246597791 0.129535643 -0.020443464 13 8 -0.118353360 -0.013976433 -0.007016470 14 6 -0.016091918 -0.016139903 -0.002837255 15 1 -0.029205855 -0.019208366 -0.019973458 16 1 0.034902854 0.022502171 0.026525796 17 6 -0.082791044 -0.134006476 0.022520066 18 1 0.003407215 -0.008003861 -0.004411251 19 1 -0.004924889 -0.008746516 0.001899394 ------------------------------------------------------------------- Cartesian Forces: Max 0.246597791 RMS 0.048397610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152792111 RMS 0.023680113 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 0.680 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.13546. Iteration 1 RMS(Cart)= 0.10005993 RMS(Int)= 0.01261901 Iteration 2 RMS(Cart)= 0.01273862 RMS(Int)= 0.00365452 Iteration 3 RMS(Cart)= 0.00010492 RMS(Int)= 0.00365387 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00365387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60595 0.00479 0.00880 0.00000 0.00843 2.61439 R2 2.65242 -0.00467 -0.01784 0.00000 -0.01808 2.63433 R3 2.06766 -0.00216 -0.00835 0.00000 -0.00835 2.05932 R4 2.67876 -0.01069 -0.00642 0.00000 -0.00656 2.67220 R5 2.06885 -0.00192 -0.00793 0.00000 -0.00793 2.06091 R6 2.73884 -0.02341 0.04356 0.00000 0.04355 2.78239 R7 2.86745 -0.00947 0.13589 0.00000 0.13393 3.00138 R8 2.71887 -0.02518 0.02447 0.00000 0.02482 2.74369 R9 2.93371 -0.01987 0.18692 0.00000 0.18859 3.12231 R10 2.60834 0.00328 0.00994 0.00000 0.01006 2.61840 R11 2.07069 -0.00275 -0.00636 0.00000 -0.00636 2.06433 R12 2.06890 -0.00218 -0.00735 0.00000 -0.00735 2.06155 R13 2.80932 0.04495 0.10081 0.00000 0.10127 2.91059 R14 2.83854 -0.01563 0.18536 0.00000 0.18734 3.02587 R15 3.14078 -0.11660 -0.28975 0.00000 -0.28975 2.85103 R16 2.92959 0.15279 0.25322 0.00000 0.25134 3.18093 R17 2.14768 -0.01013 0.09513 0.00000 0.09513 2.24281 R18 2.12547 -0.00340 0.07832 0.00000 0.07832 2.20380 R19 2.14558 0.00168 0.09354 0.00000 0.09354 2.23913 R20 2.14567 0.00106 0.09361 0.00000 0.09361 2.23928 A1 2.09218 -0.00609 -0.00676 0.00000 -0.00726 2.08492 A2 2.10979 0.00207 0.00315 0.00000 0.00340 2.11319 A3 2.08121 0.00401 0.00360 0.00000 0.00384 2.08505 A4 2.12290 -0.00044 0.01476 0.00000 0.01441 2.13731 A5 2.09738 -0.00073 -0.00937 0.00000 -0.00920 2.08819 A6 2.06290 0.00116 -0.00540 0.00000 -0.00522 2.05768 A7 2.08648 0.00339 0.00617 0.00000 0.00713 2.09361 A8 2.05523 -0.01694 -0.05201 0.00000 -0.05160 2.00364 A9 2.14128 0.01345 0.04565 0.00000 0.04401 2.18529 A10 2.03095 0.00354 -0.03778 0.00000 -0.03854 1.99240 A11 2.16438 0.02657 0.06602 0.00000 0.06850 2.23288 A12 2.08778 -0.03016 -0.02832 0.00000 -0.03012 2.05766 A13 2.13334 0.00366 0.02360 0.00000 0.02420 2.15754 A14 2.06053 -0.00191 -0.00779 0.00000 -0.00810 2.05243 A15 2.08930 -0.00175 -0.01582 0.00000 -0.01613 2.07317 A16 2.10048 -0.00409 -0.00004 0.00000 -0.00004 2.10044 A17 2.07731 0.00319 0.00024 0.00000 0.00024 2.07755 A18 2.10540 0.00090 -0.00020 0.00000 -0.00020 2.10519 A19 2.23325 0.01498 0.10172 0.00000 0.10747 2.34072 A20 2.17305 0.04568 0.07274 0.00000 0.07134 2.24439 A21 2.05457 -0.03697 -0.03463 0.00000 -0.03563 2.01894 A22 2.02939 -0.01299 -0.04720 0.00000 -0.04651 1.98288 A23 1.94233 0.00101 -0.12331 0.00000 -0.12639 1.81594 A24 2.51083 -0.04140 -0.12445 0.00000 -0.11701 2.39382 A25 1.55403 0.03075 0.21190 0.00000 0.21571 1.76974 A26 1.44555 0.02115 0.16963 0.00000 0.16557 1.61112 A27 2.45759 -0.04092 -0.14929 0.00000 -0.14277 2.31483 A28 1.75323 -0.00346 -0.11310 0.00000 -0.08849 1.66474 A29 2.03034 -0.01914 -0.05565 0.00000 -0.05839 1.97195 A30 1.80907 0.00516 0.00717 0.00000 0.00964 1.81870 A31 1.94150 0.00126 -0.01077 0.00000 -0.00857 1.93293 A32 1.98291 0.00922 0.04309 0.00000 0.04330 2.02621 A33 1.83118 0.01115 0.04929 0.00000 0.04952 1.88070 A34 1.86523 -0.00744 -0.03490 0.00000 -0.03712 1.82811 D1 -0.00561 -0.00131 -0.00410 0.00000 -0.00420 -0.00981 D2 3.13349 -0.00226 -0.00624 0.00000 -0.00686 3.12663 D3 3.14062 -0.00005 -0.00063 0.00000 -0.00037 3.14025 D4 -0.00347 -0.00099 -0.00277 0.00000 -0.00303 -0.00650 D5 0.00274 0.00099 0.00217 0.00000 0.00262 0.00535 D6 -3.13811 0.00101 0.00259 0.00000 0.00286 -3.13524 D7 3.13977 -0.00026 -0.00124 0.00000 -0.00115 3.13862 D8 -0.00107 -0.00024 -0.00082 0.00000 -0.00091 -0.00198 D9 0.00062 -0.00040 0.00012 0.00000 -0.00063 -0.00001 D10 3.12149 -0.00544 -0.01549 0.00000 -0.01664 3.10485 D11 -3.13852 0.00054 0.00222 0.00000 0.00199 -3.13653 D12 -0.01764 -0.00451 -0.01338 0.00000 -0.01402 -0.03167 D13 0.00679 0.00236 0.00538 0.00000 0.00625 0.01304 D14 3.13526 -0.00180 -0.00480 0.00000 -0.00503 3.13023 D15 -3.11302 0.00804 0.02220 0.00000 0.02527 -3.08774 D16 0.01545 0.00388 0.01201 0.00000 0.01399 0.02945 D17 3.13962 0.00018 -0.00133 0.00000 0.00002 3.13964 D18 -0.95390 0.00366 0.02421 0.00000 0.02490 -0.92901 D19 1.04461 -0.00165 -0.01745 0.00000 -0.01670 1.02792 D20 -0.02339 -0.00517 -0.01764 0.00000 -0.01752 -0.04090 D21 2.16627 -0.00170 0.00790 0.00000 0.00737 2.17364 D22 -2.11840 -0.00701 -0.03375 0.00000 -0.03423 -2.15263 D23 -0.00979 -0.00275 -0.00743 0.00000 -0.00810 -0.01788 D24 3.13741 -0.00154 -0.00333 0.00000 -0.00347 3.13395 D25 -3.13887 0.00078 0.00204 0.00000 0.00117 -3.13770 D26 0.00833 0.00199 0.00615 0.00000 0.00580 0.01413 D27 -0.00011 0.00027 -0.00020 0.00000 -0.00103 -0.00114 D28 1.88188 0.00678 0.01554 0.00000 0.02499 1.90686 D29 -2.54180 0.02842 0.10134 0.00000 0.10252 -2.43928 D30 3.12796 -0.00377 -0.01070 0.00000 -0.01269 3.11526 D31 -1.27324 0.00274 0.00504 0.00000 0.01332 -1.25992 D32 0.58627 0.02438 0.09083 0.00000 0.09085 0.67712 D33 0.00521 0.00110 0.00383 0.00000 0.00399 0.00921 D34 -3.13714 0.00108 0.00341 0.00000 0.00374 -3.13340 D35 3.14111 -0.00013 -0.00033 0.00000 -0.00066 3.14045 D36 -0.00125 -0.00016 -0.00075 0.00000 -0.00091 -0.00216 D37 -2.89025 0.02339 0.05224 0.00000 0.05754 -2.83271 D38 -0.00215 0.00031 -0.00131 0.00000 0.00092 -0.00123 D39 -0.00638 -0.00202 -0.00494 0.00000 -0.00602 -0.01240 D40 -2.54649 0.03362 0.09059 0.00000 0.08991 -2.45659 D41 2.03053 0.01492 0.04376 0.00000 0.05977 2.09031 D42 0.01659 0.00306 0.01213 0.00000 0.01002 0.02661 D43 -2.08214 0.00358 0.00937 0.00000 0.00913 -2.07301 D44 2.16994 0.00090 0.00150 0.00000 -0.00222 2.16771 D45 2.92561 -0.00909 -0.02277 0.00000 -0.02075 2.90487 D46 0.82689 -0.00857 -0.02552 0.00000 -0.02164 0.80525 D47 -1.20422 -0.01124 -0.03339 0.00000 -0.03299 -1.23721 Item Value Threshold Converged? Maximum Force 0.152792 0.000450 NO RMS Force 0.023680 0.000300 NO Maximum Displacement 0.566074 0.001800 NO RMS Displacement 0.102304 0.001200 NO Predicted change in Energy=-3.263650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.559454 1.559623 -0.049886 2 6 0 -3.176604 1.600703 -0.055991 3 6 0 -2.453426 2.815851 -0.051925 4 6 0 -3.173667 4.099994 -0.040815 5 6 0 -4.619559 3.970083 -0.017694 6 6 0 -5.280638 2.752396 -0.027409 7 1 0 -5.094028 0.610016 -0.054458 8 1 0 -2.609287 0.669294 -0.059376 9 1 0 -5.209992 4.889022 -0.001143 10 1 0 -6.370757 2.711886 -0.016669 11 8 0 -0.951336 5.380011 -0.012329 12 16 0 -0.059649 4.124172 -0.006994 13 8 0 1.399545 4.007564 0.358143 14 6 0 -2.533961 5.623237 -0.019688 15 1 0 -2.438376 6.537411 -0.770517 16 1 0 -3.253239 6.165030 0.721337 17 6 0 -0.874353 2.651192 -0.007225 18 1 0 -0.681609 1.948871 0.927428 19 1 0 -0.490919 2.026285 -0.938161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383473 0.000000 3 C 2.452237 1.414068 0.000000 4 C 2.893781 2.499339 1.472377 0.000000 5 C 2.411424 2.774446 2.454701 1.451900 0.000000 6 C 1.394029 2.398785 2.828031 2.501105 1.385599 7 H 1.089745 2.158234 3.440711 3.983455 3.393600 8 H 2.143812 1.090588 2.152221 3.476863 3.864989 9 H 3.392709 3.866616 3.449533 2.184207 1.092398 10 H 2.147005 3.382142 3.918869 3.485514 2.156329 11 O 5.255025 4.385989 2.971996 2.564764 3.929858 12 S 5.179479 4.010700 2.728350 3.114296 4.562525 13 O 6.455120 5.187064 4.053853 4.591512 6.030943 14 C 4.540539 4.073707 2.808726 1.652253 2.661323 15 H 5.458631 5.042481 3.790331 2.648418 3.451879 16 H 4.848789 4.630680 3.529113 2.202631 2.689012 17 C 3.843607 2.531061 1.588264 2.717904 3.970661 18 H 4.018002 2.704318 2.202299 3.431498 4.526147 19 H 4.190440 2.858715 2.293526 3.507512 4.655242 6 7 8 9 10 6 C 0.000000 7 H 2.150661 0.000000 8 H 3.387692 2.485453 0.000000 9 H 2.137956 4.280909 4.957133 0.000000 10 H 1.090924 2.459536 4.280498 2.467293 0.000000 11 O 5.064331 6.317952 4.994184 4.286881 6.040615 12 S 5.398233 6.139749 4.294133 5.206829 6.467204 13 O 6.808006 7.340304 5.233460 6.677727 7.886498 14 C 3.973163 5.629168 4.954675 2.774988 4.816324 15 H 4.791347 6.534465 5.913521 3.315265 5.537739 16 H 4.039436 5.903265 5.588140 2.445211 4.710390 17 C 4.407494 4.687674 2.634508 4.879108 5.496747 18 H 4.765337 4.714454 2.515361 5.478411 5.817208 19 H 4.929312 4.896464 2.664802 5.598475 5.990967 11 12 13 14 15 11 O 0.000000 12 S 1.540216 0.000000 13 O 2.747271 1.508698 0.000000 14 C 1.601223 2.893022 4.269148 0.000000 15 H 2.031185 3.473475 4.733248 1.186842 0.000000 16 H 2.540331 3.859351 5.141495 1.166198 1.740200 17 C 2.729909 1.683275 2.672798 3.404043 4.258108 18 H 3.567718 2.447838 2.982198 4.222464 5.198456 19 H 3.509505 2.335422 3.029806 4.237414 4.916396 16 17 18 19 16 H 0.000000 17 C 4.305457 0.000000 18 H 4.942849 1.184896 0.000000 19 H 5.245337 1.184978 1.876906 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 3.008157 -1.117978 -0.010634 2 6 0 1.689241 -1.532740 0.038692 3 6 0 0.607385 -0.622257 0.052814 4 6 0 0.865465 0.826815 0.014364 5 6 0 2.272582 1.178117 -0.053619 6 6 0 3.296803 0.244942 -0.060136 7 1 0 3.824775 -1.839506 -0.019316 8 1 0 1.459513 -2.598573 0.063319 9 1 0 2.527855 2.239573 -0.092083 10 1 0 4.339020 0.564147 -0.104915 11 8 0 -1.653791 1.306431 0.050860 12 16 0 -2.083499 -0.172377 0.078147 13 8 0 -3.433270 -0.766250 -0.240605 14 6 0 -0.239221 2.055458 0.007673 15 1 0 -0.608276 2.897949 0.757741 16 1 0 0.240940 2.792953 -0.757549 17 6 0 -0.830687 -1.296424 0.058276 18 1 0 -0.808634 -2.035929 -0.867264 19 1 0 -0.961080 -1.999630 1.003089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2328827 0.6506523 0.5081792 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 332.3873146917 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000708 0.000186 -0.001376 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.694883714548E-01 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 1.0021 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 -0.004421294 -0.002502105 0.000303133 2 6 0.018409393 0.010812135 0.000794031 3 6 0.019313490 0.041193012 -0.000425267 4 6 0.010574997 0.004107448 -0.015705510 5 6 0.043512578 0.022017693 -0.001702523 6 6 -0.002180118 0.000962705 0.000500165 7 1 0.001368149 -0.000742159 -0.000341626 8 1 -0.000569353 -0.000778049 -0.000399014 9 1 0.001853681 -0.000596557 -0.000161696 10 1 0.000197332 0.001925984 0.000019330 11 8 -0.092298191 0.012334052 0.020354127 12 16 0.106356688 0.063552641 -0.019059336 13 8 -0.054430348 -0.012096829 0.002209879 14 6 0.007935637 -0.036994404 -0.002947735 15 1 -0.012032290 -0.049946058 0.006651907 16 1 0.042630336 -0.016387624 -0.000739655 17 6 -0.070401182 -0.072024449 0.011529813 18 1 -0.001759299 0.019155235 -0.027544627 19 1 -0.014060207 0.016007328 0.026664605 ------------------------------------------------------------------- Cartesian Forces: Max 0.106356688 RMS 0.030209754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084222649 RMS 0.019930930 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 --- 0.01807 0.01817 0.01825 0.02014 0.02025 Eigenvalues --- 0.02127 0.02158 0.02203 0.02290 0.02464 Eigenvalues --- 0.04370 0.05223 0.05889 0.06670 0.07022 Eigenvalues --- 0.08533 0.11194 0.11406 0.11615 0.12230 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.21287 Eigenvalues --- 0.21999 0.22165 0.22704 0.23778 0.24085 Eigenvalues --- 0.24652 0.24920 0.33641 0.33654 0.33678 Eigenvalues --- 0.33686 0.36326 0.37230 0.37230 0.37258 Eigenvalues --- 0.39028 0.39547 0.40685 0.40905 0.42127 Eigenvalues --- 0.43192 0.46408 0.48488 0.49824 0.82044 Eigenvalues --- 1.14573 RFO step: Lambda=-9.18199655D-02 EMin= 1.80691469D-02 Quartic linear search produced a step of -0.07379. Iteration 1 RMS(Cart)= 0.08389768 RMS(Int)= 0.00401901 Iteration 2 RMS(Cart)= 0.00430996 RMS(Int)= 0.00130709 Iteration 3 RMS(Cart)= 0.00002270 RMS(Int)= 0.00130694 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00130694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61439 0.00425 -0.00062 0.01107 0.01023 2.62462 R2 2.63433 0.00240 0.00133 0.00788 0.00898 2.64331 R3 2.05932 -0.00002 0.00062 -0.00080 -0.00019 2.05913 R4 2.67220 -0.01460 0.00048 -0.02832 -0.02782 2.64438 R5 2.06091 0.00037 0.00059 0.00007 0.00065 2.06157 R6 2.78239 -0.05574 -0.00321 -0.11142 -0.11460 2.66779 R7 3.00138 -0.05483 -0.00988 -0.09112 -0.10104 2.90035 R8 2.74369 -0.04639 -0.00183 -0.08845 -0.09007 2.65363 R9 3.12231 -0.08422 -0.01392 -0.15666 -0.17076 2.95155 R10 2.61840 -0.00031 -0.00074 0.00135 0.00059 2.61899 R11 2.06433 -0.00151 0.00047 -0.00396 -0.00350 2.06084 R12 2.06155 -0.00027 0.00054 -0.00130 -0.00075 2.06079 R13 2.91059 0.00122 -0.00747 0.00991 0.00262 2.91320 R14 3.02587 -0.07443 -0.01382 -0.11147 -0.12524 2.90063 R15 2.85103 -0.05117 0.02138 -0.19698 -0.17560 2.67543 R16 3.18093 0.04842 -0.01855 0.04956 0.03116 3.21209 R17 2.24281 -0.04365 -0.00702 -0.08338 -0.09039 2.15241 R18 2.20380 -0.03438 -0.00578 -0.06425 -0.07003 2.13376 R19 2.23913 -0.03337 -0.00690 -0.06074 -0.06765 2.17148 R20 2.23928 -0.03394 -0.00691 -0.06199 -0.06890 2.17039 A1 2.08492 -0.00739 0.00054 -0.01018 -0.01015 2.07477 A2 2.11319 0.00209 -0.00025 -0.00095 -0.00095 2.11224 A3 2.08505 0.00529 -0.00028 0.01111 0.01107 2.09612 A4 2.13731 -0.00512 -0.00106 -0.01216 -0.01347 2.12384 A5 2.08819 0.00163 0.00068 0.00240 0.00321 2.09139 A6 2.05768 0.00348 0.00039 0.00975 0.01026 2.06794 A7 2.09361 0.00265 -0.00053 0.00060 0.00032 2.09393 A8 2.00364 -0.00802 0.00381 -0.01481 -0.01107 1.99256 A9 2.18529 0.00525 -0.00325 0.01344 0.00986 2.19515 A10 1.99240 0.01971 0.00284 0.04977 0.05321 2.04562 A11 2.23288 0.00690 -0.00505 0.00310 -0.00259 2.23028 A12 2.05766 -0.02667 0.00222 -0.05325 -0.05112 2.00654 A13 2.15754 -0.00291 -0.00179 -0.01466 -0.01627 2.14127 A14 2.05243 0.00017 0.00060 0.00290 0.00341 2.05584 A15 2.07317 0.00273 0.00119 0.01174 0.01284 2.08601 A16 2.10044 -0.00698 0.00000 -0.01350 -0.01379 2.08665 A17 2.07755 0.00546 -0.00002 0.01414 0.01427 2.09182 A18 2.10519 0.00151 0.00002 -0.00064 -0.00048 2.10471 A19 2.34072 -0.00080 -0.00793 0.00710 -0.00052 2.34020 A20 2.24439 0.03667 -0.00526 0.09521 0.08537 2.32976 A21 2.01894 -0.03272 0.00263 -0.07550 -0.07397 1.94497 A22 1.98288 -0.00822 0.00343 -0.04813 -0.04515 1.93773 A23 1.81594 0.02166 0.00933 0.03632 0.04698 1.86292 A24 2.39382 -0.03161 0.00863 -0.15213 -0.14162 2.25220 A25 1.76974 0.00517 -0.01592 0.06573 0.05204 1.82178 A26 1.61112 -0.00036 -0.01222 0.04683 0.03844 1.64956 A27 2.31483 -0.02900 0.01053 -0.14802 -0.13822 2.17660 A28 1.66474 0.01633 0.00653 0.06673 0.07824 1.74298 A29 1.97195 -0.00040 0.00431 0.01476 0.01917 1.99113 A30 1.81870 0.00137 -0.00071 0.00055 0.00075 1.81945 A31 1.93293 -0.00122 0.00063 -0.01313 -0.01371 1.91922 A32 2.02621 -0.00049 -0.00320 -0.00235 -0.00590 2.02031 A33 1.88070 0.00167 -0.00365 0.00634 0.00301 1.88371 A34 1.82811 -0.00112 0.00274 -0.00908 -0.00634 1.82177 D1 -0.00981 -0.00084 0.00031 -0.00538 -0.00488 -0.01469 D2 3.12663 -0.00141 0.00051 -0.00656 -0.00577 3.12086 D3 3.14025 -0.00008 0.00003 -0.00194 -0.00191 3.13834 D4 -0.00650 -0.00065 0.00022 -0.00312 -0.00280 -0.00930 D5 0.00535 0.00067 -0.00019 0.00300 0.00273 0.00808 D6 -3.13524 0.00066 -0.00021 0.00362 0.00325 -3.13200 D7 3.13862 -0.00010 0.00009 -0.00044 -0.00027 3.13835 D8 -0.00198 -0.00010 0.00007 0.00017 0.00025 -0.00173 D9 -0.00001 -0.00024 0.00005 0.00112 0.00111 0.00111 D10 3.10485 -0.00371 0.00123 -0.02037 -0.01852 3.08634 D11 -3.13653 0.00033 -0.00015 0.00230 0.00201 -3.13452 D12 -0.03167 -0.00315 0.00103 -0.01919 -0.01762 -0.04929 D13 0.01304 0.00166 -0.00046 0.00564 0.00532 0.01836 D14 3.13023 -0.00171 0.00037 -0.01409 -0.01401 3.11622 D15 -3.08774 0.00582 -0.00186 0.03019 0.02790 -3.05984 D16 0.02945 0.00245 -0.00103 0.01047 0.00857 0.03802 D17 3.13964 0.00039 0.00000 -0.00335 -0.00362 3.13602 D18 -0.92901 0.00051 -0.00184 0.00345 0.00184 -0.92717 D19 1.02792 -0.00060 0.00123 -0.01233 -0.01083 1.01709 D20 -0.04090 -0.00337 0.00129 -0.02651 -0.02485 -0.06575 D21 2.17364 -0.00326 -0.00054 -0.01970 -0.01939 2.15424 D22 -2.15263 -0.00437 0.00253 -0.03549 -0.03206 -2.18469 D23 -0.01788 -0.00188 0.00060 -0.00809 -0.00751 -0.02539 D24 3.13395 -0.00123 0.00026 -0.00588 -0.00574 3.12821 D25 -3.13770 0.00070 -0.00009 0.00885 0.00884 -3.12886 D26 0.01413 0.00135 -0.00043 0.01106 0.01060 0.02474 D27 -0.00114 0.00032 0.00008 0.00344 0.00331 0.00217 D28 1.90686 0.00606 -0.00184 0.02545 0.02332 1.93018 D29 -2.43928 0.01864 -0.00756 0.11741 0.10785 -2.33143 D30 3.11526 -0.00258 0.00094 -0.01566 -0.01440 3.10086 D31 -1.25992 0.00316 -0.00098 0.00635 0.00561 -1.25431 D32 0.67712 0.01574 -0.00670 0.09831 0.09013 0.76725 D33 0.00921 0.00061 -0.00029 0.00364 0.00315 0.01235 D34 -3.13340 0.00062 -0.00028 0.00302 0.00263 -3.13076 D35 3.14045 -0.00007 0.00005 0.00136 0.00129 -3.14144 D36 -0.00216 -0.00006 0.00007 0.00074 0.00078 -0.00138 D37 -2.83271 0.02066 -0.00425 0.10932 0.11135 -2.72136 D38 -0.00123 0.00011 -0.00007 -0.01946 -0.02111 -0.02234 D39 -0.01240 -0.00123 0.00044 0.00298 0.00577 -0.00664 D40 -2.45659 0.02564 -0.00663 0.13554 0.12657 -2.33002 D41 2.09031 0.00920 -0.00441 0.02871 0.02516 2.11547 D42 0.02661 0.00190 -0.00074 0.02772 0.02689 0.05350 D43 -2.07301 0.00074 -0.00067 0.01677 0.01478 -2.05824 D44 2.16771 0.00128 0.00016 0.02522 0.02425 2.19197 D45 2.90487 -0.00653 0.00153 -0.05446 -0.04914 2.85573 D46 0.80525 -0.00769 0.00160 -0.06541 -0.06125 0.74400 D47 -1.23721 -0.00716 0.00243 -0.05697 -0.05178 -1.28899 Item Value Threshold Converged? Maximum Force 0.084223 0.000450 NO RMS Force 0.019931 0.000300 NO Maximum Displacement 0.427944 0.001800 NO RMS Displacement 0.083935 0.001200 NO Predicted change in Energy=-5.913315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.529059 1.591880 -0.057056 2 6 0 -3.140851 1.633030 -0.071038 3 6 0 -2.441367 2.845008 -0.070449 4 6 0 -3.147910 4.067107 -0.054014 5 6 0 -4.549910 3.997650 -0.015832 6 6 0 -5.240233 2.795926 -0.024051 7 1 0 -5.062782 0.641904 -0.060706 8 1 0 -2.570453 0.703114 -0.077127 9 1 0 -5.104975 4.936016 0.010047 10 1 0 -6.330477 2.782030 -0.003603 11 8 0 -1.030318 5.367182 -0.008886 12 16 0 -0.067777 4.163035 -0.017789 13 8 0 1.269686 3.981653 0.409664 14 6 0 -2.558287 5.513012 -0.019249 15 1 0 -2.566644 6.310953 -0.831997 16 1 0 -3.159116 6.041802 0.777205 17 6 0 -0.915639 2.689852 -0.009759 18 1 0 -0.736064 2.015362 0.903064 19 1 0 -0.549131 2.066123 -0.901797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388888 0.000000 3 C 2.434946 1.399345 0.000000 4 C 2.834489 2.434146 1.411736 0.000000 5 C 2.406213 2.753165 2.403647 1.404239 0.000000 6 C 1.398779 2.400404 2.799680 2.448390 1.385912 7 H 1.089646 2.162465 3.424263 3.924129 3.395008 8 H 2.150917 1.090933 2.145791 3.413274 3.843953 9 H 3.394027 3.843705 3.387270 2.142244 1.090549 10 H 2.159727 3.390939 3.890194 3.432594 2.155991 11 O 5.147467 4.289767 2.890712 2.485242 3.776665 12 S 5.149312 3.980897 2.715492 3.081839 4.485183 13 O 6.289220 5.019954 3.910804 4.442685 5.835152 14 C 4.388695 3.923815 2.671056 1.561892 2.502578 15 H 5.169260 4.774069 3.550834 2.444989 3.154496 16 H 4.730173 4.489668 3.384254 2.142539 2.596493 17 C 3.776848 2.464182 1.534797 2.623322 3.862421 18 H 3.935477 2.622604 2.131690 3.307968 4.395368 19 H 4.096135 2.755856 2.208701 3.387672 4.530118 6 7 8 9 10 6 C 0.000000 7 H 2.161629 0.000000 8 H 3.392698 2.493134 0.000000 9 H 2.144631 4.294901 4.934456 0.000000 10 H 1.090525 2.488062 4.297101 2.478244 0.000000 11 O 4.933049 6.212222 4.912251 4.097449 5.897010 12 S 5.350077 6.111487 4.270593 5.096237 6.413173 13 O 6.631222 7.174631 5.072717 6.458080 7.705347 14 C 3.817776 5.477399 4.810262 2.611398 4.657030 15 H 4.489573 6.242091 5.658419 3.007094 5.225512 16 H 3.938118 5.786617 5.438566 2.365937 4.614467 17 C 4.325918 4.625525 2.586519 4.753543 5.415626 18 H 4.664371 4.640661 2.459219 5.330579 5.719028 19 H 4.827990 4.807170 2.573640 5.461086 5.894340 11 12 13 14 15 11 O 0.000000 12 S 1.541601 0.000000 13 O 2.717516 1.415777 0.000000 14 C 1.534947 2.832857 4.145167 0.000000 15 H 1.982047 3.394233 4.656692 1.139008 0.000000 16 H 2.367452 3.703803 4.898325 1.129138 1.735798 17 C 2.679785 1.699766 2.572997 3.266284 4.063774 18 H 3.486106 2.430448 2.851803 4.050273 4.981321 19 H 3.453378 2.325986 2.949115 4.086153 4.700405 16 17 18 19 16 H 0.000000 17 C 4.109509 0.000000 18 H 4.700983 1.149100 0.000000 19 H 5.043520 1.148520 1.815226 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 2.962154 -1.107460 -0.014926 2 6 0 1.638578 -1.523654 0.047822 3 6 0 0.580419 -0.608224 0.069125 4 6 0 0.845768 0.777650 0.025073 5 6 0 2.190870 1.171298 -0.062283 6 6 0 3.237263 0.262654 -0.075661 7 1 0 3.777933 -1.829722 -0.027926 8 1 0 1.405517 -2.589027 0.076083 9 1 0 2.406038 2.239353 -0.109801 10 1 0 4.270394 0.606789 -0.134445 11 8 0 -1.581506 1.310627 0.051587 12 16 0 -2.094665 -0.142346 0.097083 13 8 0 -3.311649 -0.758143 -0.282613 14 6 0 -0.186569 1.949609 0.007826 15 1 0 -0.414157 2.717203 0.817975 16 1 0 0.181182 2.635245 -0.810476 17 6 0 -0.810978 -1.255969 0.062532 18 1 0 -0.788800 -1.964472 -0.841881 19 1 0 -0.923252 -1.953131 0.968323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3390921 0.6791507 0.5317664 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 337.6767443364 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000046 -0.000094 0.001549 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.993019098985E-03 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0000 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 -0.003886652 -0.000453058 0.000389147 2 6 -0.000009854 -0.008115509 -0.000381593 3 6 0.026806825 0.013477522 0.000694976 4 6 0.014296275 0.026889956 -0.010777514 5 6 -0.000320864 0.011776827 -0.002218921 6 6 -0.005038434 -0.005572428 0.000072496 7 1 0.001039572 0.000277385 -0.000262613 8 1 -0.001559525 -0.001374126 -0.000396003 9 1 -0.002510979 0.000136204 -0.000013781 10 1 0.000746143 0.000603746 0.000064515 11 8 -0.072749528 0.016251224 0.015769246 12 16 0.042993977 0.058165492 -0.032754942 13 8 0.017727562 -0.013962821 0.020782035 14 6 0.020905754 -0.023914751 -0.002479105 15 1 -0.009800836 -0.027742195 0.001065663 16 1 0.029070597 -0.005205577 0.003372487 17 6 -0.055553490 -0.059437652 0.007240804 18 1 0.003884334 0.010202873 -0.013582747 19 1 -0.006040876 0.007996889 0.013415848 ------------------------------------------------------------------- Cartesian Forces: Max 0.072749528 RMS 0.021072543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056232226 RMS 0.011958357 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= -6.85D-02 DEPred=-5.91D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 8.4853D-01 1.5599D+00 Trust test= 1.16D+00 RLast= 5.20D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01809 0.01818 0.01828 0.02010 0.02024 Eigenvalues --- 0.02127 0.02156 0.02204 0.02287 0.02440 Eigenvalues --- 0.04342 0.05540 0.05608 0.06836 0.07166 Eigenvalues --- 0.08513 0.09572 0.11731 0.11830 0.12295 Eigenvalues --- 0.15985 0.15999 0.16000 0.16010 0.20898 Eigenvalues --- 0.21939 0.22002 0.22653 0.23778 0.24384 Eigenvalues --- 0.24767 0.26842 0.32192 0.33645 0.33673 Eigenvalues --- 0.33686 0.33709 0.37226 0.37230 0.37270 Eigenvalues --- 0.38544 0.39552 0.40271 0.41034 0.42301 Eigenvalues --- 0.46138 0.47314 0.48437 0.51552 0.79864 Eigenvalues --- 1.13483 RFO step: Lambda=-4.16075783D-02 EMin= 1.80864625D-02 Quartic linear search produced a step of 0.58233. Iteration 1 RMS(Cart)= 0.08756727 RMS(Int)= 0.00847314 Iteration 2 RMS(Cart)= 0.00818260 RMS(Int)= 0.00419745 Iteration 3 RMS(Cart)= 0.00008284 RMS(Int)= 0.00419681 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00419681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62462 0.00444 0.00596 0.01094 0.01678 2.64140 R2 2.64331 0.00144 0.00523 0.00186 0.00708 2.65039 R3 2.05913 -0.00075 -0.00011 -0.00353 -0.00364 2.05550 R4 2.64438 0.01077 -0.01620 0.04236 0.02604 2.67042 R5 2.06157 0.00036 0.00038 0.00052 0.00089 2.06246 R6 2.66779 -0.00686 -0.06673 0.00613 -0.06175 2.60605 R7 2.90035 -0.02160 -0.05884 -0.02654 -0.08585 2.81449 R8 2.65363 0.00513 -0.05245 0.04355 -0.00877 2.64486 R9 2.95155 -0.04031 -0.09944 -0.08229 -0.18252 2.76903 R10 2.61899 0.00627 0.00034 0.01780 0.01826 2.63726 R11 2.06084 0.00139 -0.00204 0.00610 0.00406 2.06490 R12 2.06079 -0.00075 -0.00044 -0.00330 -0.00374 2.05705 R13 2.91320 0.01535 0.00152 0.02724 0.02985 2.94305 R14 2.90063 -0.04941 -0.07293 -0.09508 -0.16752 2.73311 R15 2.67543 0.02481 -0.10225 0.18409 0.08183 2.75726 R16 3.21209 0.05623 0.01815 0.06993 0.08868 3.30077 R17 2.15241 -0.02012 -0.05264 -0.03740 -0.09004 2.06238 R18 2.13376 -0.01553 -0.04078 -0.02743 -0.06821 2.06555 R19 2.17148 -0.01617 -0.03939 -0.02923 -0.06862 2.10286 R20 2.17039 -0.01669 -0.04012 -0.03075 -0.07087 2.09952 A1 2.07477 0.00120 -0.00591 0.01194 0.00558 2.08035 A2 2.11224 -0.00140 -0.00055 -0.00864 -0.00897 2.10327 A3 2.09612 0.00019 0.00645 -0.00330 0.00337 2.09950 A4 2.12384 -0.00082 -0.00784 0.00019 -0.00825 2.11559 A5 2.09139 -0.00170 0.00187 -0.01391 -0.01174 2.07965 A6 2.06794 0.00253 0.00597 0.01372 0.01999 2.08793 A7 2.09393 -0.00241 0.00018 -0.01529 -0.01483 2.07909 A8 1.99256 0.00282 -0.00645 0.02240 0.01700 2.00956 A9 2.19515 -0.00054 0.00574 -0.00770 -0.00344 2.19171 A10 2.04562 0.00535 0.03099 0.01436 0.04642 2.09204 A11 2.23028 -0.00019 -0.00151 -0.02933 -0.03313 2.19716 A12 2.00654 -0.00522 -0.02977 0.01500 -0.01364 1.99290 A13 2.14127 -0.00264 -0.00947 -0.01230 -0.02186 2.11941 A14 2.05584 0.00347 0.00199 0.02477 0.02681 2.08265 A15 2.08601 -0.00084 0.00748 -0.01250 -0.00498 2.08103 A16 2.08665 -0.00071 -0.00803 0.00103 -0.00723 2.07942 A17 2.09182 0.00097 0.00831 0.00005 0.00848 2.10030 A18 2.10471 -0.00026 -0.00028 -0.00108 -0.00125 2.10347 A19 2.34020 0.00332 -0.00030 0.02023 0.02165 2.36185 A20 2.32976 0.02258 0.04971 0.06646 0.09658 2.42634 A21 1.94497 -0.02442 -0.04308 -0.07182 -0.11641 1.82856 A22 1.93773 -0.00330 -0.02629 -0.03412 -0.05968 1.87805 A23 1.86292 0.02056 0.02736 0.05533 0.08618 1.94910 A24 2.25220 -0.02423 -0.08247 -0.13608 -0.21301 2.03919 A25 1.82178 0.00656 0.03031 0.07862 0.11646 1.93824 A26 1.64956 0.00126 0.02239 0.05577 0.09060 1.74016 A27 2.17660 -0.02540 -0.08049 -0.15099 -0.23324 1.94336 A28 1.74298 0.01134 0.04556 0.04134 0.10052 1.84350 A29 1.99113 0.00117 0.01117 0.03228 0.04288 2.03400 A30 1.81945 0.00323 0.00044 0.01720 0.02173 1.84118 A31 1.91922 0.00030 -0.00798 0.00122 -0.01029 1.90893 A32 2.02031 -0.00366 -0.00344 -0.03465 -0.03965 1.98066 A33 1.88371 -0.00025 0.00175 -0.01044 -0.00773 1.87599 A34 1.82177 -0.00083 -0.00369 -0.00765 -0.01200 1.80977 D1 -0.01469 -0.00058 -0.00284 -0.00195 -0.00423 -0.01892 D2 3.12086 -0.00096 -0.00336 -0.00138 -0.00380 3.11706 D3 3.13834 -0.00008 -0.00111 -0.00155 -0.00266 3.13568 D4 -0.00930 -0.00045 -0.00163 -0.00098 -0.00223 -0.01153 D5 0.00808 0.00047 0.00159 0.00105 0.00238 0.01046 D6 -3.13200 0.00047 0.00189 0.00143 0.00290 -3.12909 D7 3.13835 -0.00004 -0.00016 0.00062 0.00073 3.13908 D8 -0.00173 -0.00004 0.00015 0.00099 0.00125 -0.00047 D9 0.00111 -0.00025 0.00065 0.00032 0.00080 0.00190 D10 3.08634 -0.00268 -0.01078 -0.01047 -0.01900 3.06733 D11 -3.13452 0.00013 0.00117 -0.00014 0.00047 -3.13405 D12 -0.04929 -0.00229 -0.01026 -0.01094 -0.01933 -0.06861 D13 0.01836 0.00118 0.00310 0.00199 0.00496 0.02332 D14 3.11622 -0.00058 -0.00816 0.00338 -0.00458 3.11164 D15 -3.05984 0.00380 0.01625 0.01314 0.02636 -3.03348 D16 0.03802 0.00204 0.00499 0.01454 0.01682 0.05484 D17 3.13602 0.00038 -0.00211 -0.00941 -0.01238 3.12364 D18 -0.92717 -0.00109 0.00107 -0.01948 -0.01727 -0.94444 D19 1.01709 -0.00033 -0.00631 -0.01930 -0.02479 0.99230 D20 -0.06575 -0.00227 -0.01447 -0.02113 -0.03401 -0.09976 D21 2.15424 -0.00374 -0.01129 -0.03121 -0.03891 2.11534 D22 -2.18469 -0.00298 -0.01867 -0.03102 -0.04642 -2.23111 D23 -0.02539 -0.00130 -0.00437 -0.00286 -0.00677 -0.03217 D24 3.12821 -0.00076 -0.00334 -0.00074 -0.00399 3.12422 D25 -3.12886 0.00015 0.00515 -0.00294 0.00241 -3.12645 D26 0.02474 0.00069 0.00618 -0.00082 0.00520 0.02993 D27 0.00217 -0.00014 0.00193 -0.00283 -0.00183 0.00034 D28 1.93018 0.00666 0.01358 0.04620 0.05723 1.98741 D29 -2.33143 0.01346 0.06280 0.09476 0.15118 -2.18025 D30 3.10086 -0.00164 -0.00839 -0.00144 -0.00956 3.09130 D31 -1.25431 0.00515 0.00327 0.04758 0.04949 -1.20482 D32 0.76725 0.01196 0.05249 0.09614 0.14344 0.91070 D33 0.01235 0.00042 0.00183 0.00118 0.00250 0.01486 D34 -3.13076 0.00042 0.00153 0.00081 0.00198 -3.12878 D35 -3.14144 -0.00011 0.00075 -0.00072 -0.00007 -3.14151 D36 -0.00138 -0.00011 0.00045 -0.00110 -0.00059 -0.00197 D37 -2.72136 0.01940 0.06484 0.12899 0.21024 -2.51113 D38 -0.02234 0.00033 -0.01229 -0.00576 -0.02268 -0.04502 D39 -0.00664 -0.00048 0.00336 0.00007 0.00999 0.00335 D40 -2.33002 0.01791 0.07371 0.10308 0.16720 -2.16281 D41 2.11547 0.00972 0.01465 0.05124 0.06562 2.18110 D42 0.05350 0.00091 0.01566 0.01458 0.03025 0.08375 D43 -2.05824 -0.00153 0.00860 -0.00778 -0.00224 -2.06047 D44 2.19197 0.00189 0.01412 0.03004 0.04029 2.23225 D45 2.85573 -0.00529 -0.02861 -0.05891 -0.07511 2.78062 D46 0.74400 -0.00773 -0.03567 -0.08128 -0.10760 0.63640 D47 -1.28899 -0.00431 -0.03015 -0.04345 -0.06508 -1.35406 Item Value Threshold Converged? Maximum Force 0.056232 0.000450 NO RMS Force 0.011958 0.000300 NO Maximum Displacement 0.526009 0.001800 NO RMS Displacement 0.090384 0.001200 NO Predicted change in Energy=-4.423013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.529942 1.614714 -0.070750 2 6 0 -3.132721 1.646165 -0.094050 3 6 0 -2.427619 2.870806 -0.091619 4 6 0 -3.136513 4.053381 -0.063435 5 6 0 -4.534814 4.026618 -0.009466 6 6 0 -5.240710 2.822789 -0.021365 7 1 0 -5.061119 0.665541 -0.078436 8 1 0 -2.579876 0.705259 -0.109105 9 1 0 -5.087053 4.968712 0.029068 10 1 0 -6.328823 2.819676 0.009187 11 8 0 -1.114031 5.361579 -0.012780 12 16 0 -0.035674 4.238262 -0.040838 13 8 0 1.280780 3.960773 0.523846 14 6 0 -2.559799 5.399771 -0.021515 15 1 0 -2.721818 6.032601 -0.895785 16 1 0 -2.947972 5.966912 0.828434 17 6 0 -0.945209 2.747232 -0.018131 18 1 0 -0.743411 2.118313 0.877432 19 1 0 -0.584984 2.123538 -0.864065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397768 0.000000 3 C 2.449074 1.413125 0.000000 4 C 2.808699 2.407413 1.379060 0.000000 5 C 2.412687 2.763978 2.404771 1.399599 0.000000 6 C 1.402524 2.415231 2.814378 2.437985 1.395577 7 H 1.087722 2.163466 3.434922 3.896382 3.402733 8 H 2.152054 1.091407 2.170964 3.394385 3.855274 9 H 3.401417 3.856667 3.389448 2.156616 1.092700 10 H 2.166633 3.406296 3.902842 3.423178 2.162296 11 O 5.070582 4.229186 2.817033 2.409228 3.672042 12 S 5.204070 4.038997 2.755706 3.106428 4.504225 13 O 6.294602 5.021772 3.913955 4.457123 5.840368 14 C 4.267381 3.797770 2.533386 1.465306 2.405490 15 H 4.844349 4.477995 3.275696 2.186799 2.845433 16 H 4.717286 4.421986 3.271565 2.119571 2.642894 17 C 3.759744 2.450168 1.489366 2.551449 3.810797 18 H 3.935794 2.622118 2.083713 3.218175 4.336237 19 H 4.055976 2.704029 2.133163 3.297818 4.466902 6 7 8 9 10 6 C 0.000000 7 H 2.165463 0.000000 8 H 3.401715 2.481750 0.000000 9 H 2.152008 4.304591 4.947934 0.000000 10 H 1.088547 2.501010 4.305735 2.482085 0.000000 11 O 4.845101 6.134866 4.882550 3.992618 5.801363 12 S 5.394103 6.166105 4.354278 5.104397 6.451249 13 O 6.642446 7.172236 5.089564 6.466068 7.711876 14 C 3.718618 5.354696 4.695372 2.564251 4.567644 15 H 4.172808 5.911491 5.386983 2.753462 4.914504 16 H 3.983004 5.778611 5.357189 2.492199 4.691100 17 C 4.296167 4.612786 2.617264 4.700220 5.384171 18 H 4.640023 4.654764 2.518448 5.264191 5.695839 19 H 4.782769 4.772709 2.561459 5.400122 5.851399 11 12 13 14 15 11 O 0.000000 12 S 1.557396 0.000000 13 O 2.825835 1.459081 0.000000 14 C 1.446298 2.778612 4.137412 0.000000 15 H 1.953189 3.341550 4.725316 1.091363 0.000000 16 H 2.106515 3.496477 4.690385 1.093042 1.740227 17 C 2.619797 1.746693 2.592575 3.105297 3.836700 18 H 3.383579 2.416256 2.759897 3.856855 4.730755 19 H 3.389615 2.334845 2.963580 3.917076 4.455091 16 17 18 19 16 H 0.000000 17 C 3.885109 0.000000 18 H 4.435561 1.112787 0.000000 19 H 4.818692 1.111018 1.748696 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 2.956442 -1.109789 -0.020656 2 6 0 1.626739 -1.532466 0.062961 3 6 0 0.562953 -0.602617 0.088679 4 6 0 0.848070 0.745266 0.027625 5 6 0 2.176038 1.172243 -0.086689 6 6 0 3.234202 0.262487 -0.103023 7 1 0 3.766697 -1.835353 -0.034131 8 1 0 1.410158 -2.601392 0.103693 9 1 0 2.390714 2.241724 -0.150854 10 1 0 4.262298 0.611682 -0.180577 11 8 0 -1.489751 1.326468 0.061953 12 16 0 -2.143258 -0.085098 0.138741 13 8 0 -3.320077 -0.783133 -0.367978 14 6 0 -0.135475 1.831259 0.008110 15 1 0 -0.152472 2.496196 0.873351 16 1 0 0.013128 2.480063 -0.858904 17 6 0 -0.800858 -1.201071 0.079578 18 1 0 -0.823579 -1.875536 -0.805225 19 1 0 -0.904861 -1.894375 0.941480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4209620 0.6776707 0.5366759 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 339.7826305000 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000923 -0.000981 0.003863 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.384010203084E-01 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 0.9989 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 0.006462672 0.002425211 0.000254842 2 6 -0.009292225 -0.004641783 -0.001521414 3 6 0.007944860 -0.020759533 0.001927385 4 6 -0.015904476 0.001064091 -0.000154347 5 6 -0.019938148 -0.005809818 -0.002904112 6 6 0.002282684 0.002081659 -0.000298953 7 1 0.000310270 -0.000038964 -0.000110784 8 1 -0.000731684 0.000979230 -0.000279389 9 1 -0.000661258 -0.001085128 0.000203646 10 1 0.000624712 0.000087399 0.000148734 11 8 -0.019800883 0.018371648 0.006916720 12 16 0.058918775 0.027530069 -0.018670832 13 8 -0.019729394 -0.003677516 0.007398796 14 6 0.024862814 0.012343556 0.003492106 15 1 -0.006963462 0.001998308 -0.011335326 16 1 0.005890540 0.004293394 0.009984750 17 6 -0.023590982 -0.033683380 0.004527759 18 1 0.006979842 -0.000006125 0.002140876 19 1 0.002335341 -0.001472317 -0.001720458 ------------------------------------------------------------------- Cartesian Forces: Max 0.058918775 RMS 0.013290157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042535437 RMS 0.007536902 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= -3.94D-02 DEPred=-4.42D-02 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 1.4270D+00 2.0042D+00 Trust test= 8.91D-01 RLast= 6.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01820 0.01831 0.02008 0.02020 Eigenvalues --- 0.02122 0.02153 0.02202 0.02285 0.02417 Eigenvalues --- 0.04391 0.05353 0.05646 0.06714 0.07713 Eigenvalues --- 0.08444 0.10099 0.12149 0.12421 0.12507 Eigenvalues --- 0.15984 0.15999 0.16001 0.16010 0.19463 Eigenvalues --- 0.21400 0.21999 0.22648 0.23779 0.24375 Eigenvalues --- 0.24755 0.31443 0.33642 0.33670 0.33684 Eigenvalues --- 0.33704 0.35985 0.37230 0.37255 0.37354 Eigenvalues --- 0.39375 0.39676 0.40898 0.41745 0.42808 Eigenvalues --- 0.46107 0.48417 0.49840 0.52046 0.73120 Eigenvalues --- 1.12962 RFO step: Lambda=-1.92677564D-02 EMin= 1.80688253D-02 Quartic linear search produced a step of 0.11280. Iteration 1 RMS(Cart)= 0.04532230 RMS(Int)= 0.00350891 Iteration 2 RMS(Cart)= 0.00276103 RMS(Int)= 0.00207586 Iteration 3 RMS(Cart)= 0.00001673 RMS(Int)= 0.00207581 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00207581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64140 -0.00575 0.00189 -0.00912 -0.00718 2.63422 R2 2.65039 0.00063 0.00080 0.00021 0.00107 2.65145 R3 2.05550 -0.00012 -0.00041 -0.00114 -0.00155 2.05394 R4 2.67042 0.00318 0.00294 0.00362 0.00655 2.67697 R5 2.06246 -0.00121 0.00010 -0.00388 -0.00377 2.05869 R6 2.60605 0.02412 -0.00697 0.03811 0.03041 2.63646 R7 2.81449 0.00813 -0.00968 0.01536 0.00563 2.82012 R8 2.64486 0.01659 -0.00099 0.02811 0.02708 2.67194 R9 2.76903 0.03101 -0.02059 0.05835 0.03709 2.80612 R10 2.63726 -0.00380 0.00206 -0.00592 -0.00384 2.63341 R11 2.06490 -0.00059 0.00046 -0.00252 -0.00206 2.06284 R12 2.05705 -0.00062 -0.00042 -0.00261 -0.00303 2.05403 R13 2.94305 0.02049 0.00337 0.03817 0.04212 2.98517 R14 2.73311 -0.00326 -0.01890 -0.00898 -0.02782 2.70529 R15 2.75726 -0.01424 0.00923 -0.07604 -0.06681 2.69045 R16 3.30077 0.04254 0.01000 0.08788 0.09845 3.39922 R17 2.06238 0.01127 -0.01016 0.02059 0.01043 2.07281 R18 2.06555 0.00790 -0.00769 0.01179 0.00409 2.06964 R19 2.10286 0.00299 -0.00774 -0.00014 -0.00788 2.09499 R20 2.09952 0.00289 -0.00799 -0.00059 -0.00858 2.09094 A1 2.08035 0.00507 0.00063 0.01204 0.01267 2.09301 A2 2.10327 -0.00284 -0.00101 -0.00939 -0.01040 2.09286 A3 2.09950 -0.00223 0.00038 -0.00260 -0.00222 2.09728 A4 2.11559 0.00103 -0.00093 -0.00091 -0.00193 2.11367 A5 2.07965 -0.00065 -0.00132 -0.00153 -0.00281 2.07684 A6 2.08793 -0.00038 0.00226 0.00245 0.00475 2.09268 A7 2.07909 -0.00221 -0.00167 -0.00559 -0.00731 2.07178 A8 2.00956 0.00503 0.00192 0.01340 0.01550 2.02505 A9 2.19171 -0.00283 -0.00039 -0.00734 -0.00783 2.18388 A10 2.09204 -0.00575 0.00524 -0.00277 0.00280 2.09483 A11 2.19716 -0.00429 -0.00374 -0.02753 -0.03229 2.16486 A12 1.99290 0.01004 -0.00154 0.03094 0.03002 2.02293 A13 2.11941 -0.00153 -0.00247 -0.00849 -0.01112 2.10829 A14 2.08265 0.00192 0.00302 0.01048 0.01358 2.09623 A15 2.08103 -0.00040 -0.00056 -0.00192 -0.00241 2.07862 A16 2.07942 0.00339 -0.00082 0.00591 0.00505 2.08447 A17 2.10030 -0.00160 0.00096 -0.00044 0.00053 2.10083 A18 2.10347 -0.00178 -0.00014 -0.00546 -0.00558 2.09788 A19 2.36185 -0.00275 0.00244 0.00296 0.00697 2.36882 A20 2.42634 0.00278 0.01089 0.01271 0.00858 2.43492 A21 1.82856 -0.00024 -0.01313 -0.02667 -0.04194 1.78662 A22 1.87805 -0.00931 -0.00673 -0.07522 -0.08500 1.79305 A23 1.94910 0.00893 0.00972 0.03327 0.04341 1.99251 A24 2.03919 -0.00741 -0.02403 -0.07336 -0.09632 1.94287 A25 1.93824 0.00186 0.01314 0.04098 0.05583 1.99407 A26 1.74016 0.00164 0.01022 0.04493 0.05867 1.79883 A27 1.94336 -0.00959 -0.02631 -0.08658 -0.11319 1.83017 A28 1.84350 0.00355 0.01134 0.03330 0.04773 1.89123 A29 2.03400 0.00104 0.00484 0.02306 0.02872 2.06272 A30 1.84118 0.00374 0.00245 0.02533 0.02950 1.87067 A31 1.90893 0.00193 -0.00116 0.01041 0.00748 1.91641 A32 1.98066 -0.00426 -0.00447 -0.04147 -0.04738 1.93328 A33 1.87599 -0.00202 -0.00087 -0.01693 -0.01775 1.85824 A34 1.80977 -0.00041 -0.00135 -0.00169 -0.00393 1.80584 D1 -0.01892 -0.00007 -0.00048 0.00327 0.00306 -0.01585 D2 3.11706 -0.00002 -0.00043 0.00689 0.00675 3.12381 D3 3.13568 -0.00005 -0.00030 -0.00101 -0.00121 3.13447 D4 -0.01153 0.00001 -0.00025 0.00261 0.00247 -0.00906 D5 0.01046 0.00005 0.00027 -0.00106 -0.00080 0.00966 D6 -3.12909 0.00017 0.00033 -0.00021 -0.00006 -3.12915 D7 3.13908 0.00003 0.00008 0.00316 0.00342 -3.14069 D8 -0.00047 0.00014 0.00014 0.00400 0.00416 0.00369 D9 0.00190 -0.00005 0.00009 -0.00059 -0.00075 0.00115 D10 3.06733 -0.00038 -0.00214 0.00534 0.00390 3.07123 D11 -3.13405 -0.00011 0.00005 -0.00422 -0.00445 -3.13849 D12 -0.06861 -0.00044 -0.00218 0.00171 0.00020 -0.06841 D13 0.02332 0.00000 0.00056 -0.00449 -0.00391 0.01941 D14 3.11164 0.00042 -0.00052 0.01196 0.01172 3.12337 D15 -3.03348 0.00000 0.00297 -0.01207 -0.01012 -3.04360 D16 0.05484 0.00042 0.00190 0.00437 0.00552 0.06036 D17 3.12364 -0.00089 -0.00140 -0.03023 -0.03151 3.09213 D18 -0.94444 -0.00268 -0.00195 -0.04766 -0.04874 -0.99319 D19 0.99230 -0.00051 -0.00280 -0.03288 -0.03523 0.95707 D20 -0.09976 -0.00118 -0.00384 -0.02369 -0.02640 -0.12616 D21 2.11534 -0.00297 -0.00439 -0.04112 -0.04363 2.07171 D22 -2.23111 -0.00080 -0.00524 -0.02633 -0.03012 -2.26122 D23 -0.03217 0.00001 -0.00076 0.00691 0.00636 -0.02581 D24 3.12422 -0.00006 -0.00045 0.00145 0.00118 3.12539 D25 -3.12645 0.00000 0.00027 -0.00609 -0.00628 -3.13273 D26 0.02993 -0.00007 0.00059 -0.01155 -0.01146 0.01847 D27 0.00034 -0.00015 -0.00021 0.00398 0.00307 0.00342 D28 1.98741 0.00361 0.00646 0.03834 0.04356 2.03097 D29 -2.18025 0.00434 0.01705 0.06167 0.07719 -2.10306 D30 3.09130 -0.00015 -0.00108 0.01883 0.01748 3.10878 D31 -1.20482 0.00361 0.00558 0.05319 0.05797 -1.14685 D32 0.91070 0.00434 0.01618 0.07651 0.09161 1.00230 D33 0.01486 0.00009 0.00028 -0.00389 -0.00386 0.01100 D34 -3.12878 -0.00003 0.00022 -0.00473 -0.00458 -3.13337 D35 -3.14151 0.00018 -0.00001 0.00166 0.00141 -3.14011 D36 -0.00197 0.00006 -0.00007 0.00082 0.00068 -0.00129 D37 -2.51113 0.01567 0.02372 0.18946 0.21806 -2.29307 D38 -0.04502 -0.00208 -0.00256 -0.02561 -0.02832 -0.07334 D39 0.00335 0.00152 0.00113 0.01135 0.01431 0.01766 D40 -2.16281 0.00501 0.01886 0.05505 0.07082 -2.09199 D41 2.18110 0.00342 0.00740 0.02476 0.03201 2.21311 D42 0.08375 0.00204 0.00341 0.02902 0.03151 0.11526 D43 -2.06047 -0.00034 -0.00025 0.01053 0.00855 -2.05192 D44 2.23225 0.00370 0.00454 0.04537 0.04723 2.27948 D45 2.78062 -0.00559 -0.00847 -0.08055 -0.08280 2.69782 D46 0.63640 -0.00797 -0.01214 -0.09904 -0.10575 0.53064 D47 -1.35406 -0.00393 -0.00734 -0.06420 -0.06708 -1.42114 Item Value Threshold Converged? Maximum Force 0.042535 0.000450 NO RMS Force 0.007537 0.000300 NO Maximum Displacement 0.272242 0.001800 NO RMS Displacement 0.045703 0.001200 NO Predicted change in Energy=-1.193275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.535457 1.611766 -0.077780 2 6 0 -3.141919 1.637420 -0.101037 3 6 0 -2.432288 2.863407 -0.090749 4 6 0 -3.155477 4.055964 -0.055270 5 6 0 -4.568238 4.025484 -0.006611 6 6 0 -5.256777 2.814054 -0.024279 7 1 0 -5.060366 0.660141 -0.092921 8 1 0 -2.596753 0.694552 -0.125680 9 1 0 -5.134851 4.957526 0.036472 10 1 0 -6.343240 2.802181 0.005804 11 8 0 -1.102545 5.389900 -0.027007 12 16 0 0.017166 4.277157 -0.085748 13 8 0 1.219453 3.914409 0.585013 14 6 0 -2.534026 5.404107 -0.018661 15 1 0 -2.781513 5.981833 -0.917626 16 1 0 -2.803908 6.000163 0.859610 17 6 0 -0.945136 2.758683 -0.023673 18 1 0 -0.698679 2.173980 0.885402 19 1 0 -0.576756 2.119914 -0.848634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393968 0.000000 3 C 2.447467 1.416590 0.000000 4 C 2.806948 2.419016 1.395154 0.000000 5 C 2.414990 2.783191 2.433061 1.413927 0.000000 6 C 1.403089 2.421359 2.825702 2.441058 1.393543 7 H 1.086899 2.153039 3.429458 3.893795 3.402231 8 H 2.145262 1.089410 2.175362 3.408258 3.872472 9 H 3.400947 3.874764 3.421312 2.176960 1.091609 10 H 2.166138 3.408305 3.912623 3.426009 2.155750 11 O 5.105072 4.271491 2.855775 2.448410 3.724658 12 S 5.275486 4.116827 2.828169 3.180491 4.592987 13 O 6.233815 4.967586 3.859594 4.423800 5.818910 14 C 4.288481 3.816314 2.543758 1.484934 2.457389 15 H 4.783215 4.435159 3.245038 2.143007 2.801720 16 H 4.809884 4.480025 3.298564 2.177272 2.786136 17 C 3.769450 2.467605 1.492343 2.563113 3.838222 18 H 3.995582 2.688937 2.105606 3.234592 4.381466 19 H 4.064941 2.715099 2.137796 3.320771 4.502458 6 7 8 9 10 6 C 0.000000 7 H 2.163938 0.000000 8 H 3.402690 2.464071 0.000000 9 H 2.147797 4.299978 4.963989 0.000000 10 H 1.086945 2.498769 4.300646 2.471165 0.000000 11 O 4.888009 6.167602 4.928356 4.055918 5.844849 12 S 5.473475 6.234115 4.435000 5.198185 6.529832 13 O 6.597239 7.105349 5.043411 6.462675 7.665955 14 C 3.757895 5.375232 4.711188 2.639463 4.613104 15 H 4.118231 5.847539 5.349454 2.738195 4.863005 16 H 4.116930 5.874926 5.400298 2.682899 4.845921 17 C 4.311997 4.619934 2.645540 4.732045 5.398360 18 H 4.691851 4.719443 2.610302 5.305510 5.747121 19 H 4.802498 4.775437 2.575792 5.441663 5.869233 11 12 13 14 15 11 O 0.000000 12 S 1.579684 0.000000 13 O 2.818389 1.423727 0.000000 14 C 1.431576 2.789821 4.083163 0.000000 15 H 1.990608 3.380909 4.747619 1.096884 0.000000 16 H 2.013242 3.438155 4.540176 1.095207 1.777471 17 C 2.635924 1.798789 2.528170 3.085914 3.815774 18 H 3.367156 2.424648 2.607404 3.823552 4.699878 19 H 3.412380 2.363987 2.915806 3.912248 4.447486 16 17 18 19 16 H 0.000000 17 C 3.839585 0.000000 18 H 4.367188 1.108618 0.000000 19 H 4.789012 1.106477 1.739157 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 2.970168 -1.102549 -0.014150 2 6 0 1.647545 -1.534682 0.069964 3 6 0 0.574940 -0.609469 0.085093 4 6 0 0.864508 0.753371 0.012490 5 6 0 2.205846 1.186770 -0.097821 6 6 0 3.254059 0.268531 -0.104721 7 1 0 3.778564 -1.829071 -0.017611 8 1 0 1.443578 -2.603522 0.122797 9 1 0 2.432872 2.252070 -0.169965 10 1 0 4.282090 0.612894 -0.182277 11 8 0 -1.511969 1.339880 0.067964 12 16 0 -2.201024 -0.077115 0.180794 13 8 0 -3.243291 -0.826419 -0.435016 14 6 0 -0.166029 1.822380 -0.003099 15 1 0 -0.086326 2.466037 0.881495 16 1 0 -0.142003 2.457413 -0.895083 17 6 0 -0.796825 -1.197129 0.083662 18 1 0 -0.873669 -1.847227 -0.811046 19 1 0 -0.901909 -1.905794 0.926895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3884474 0.6700139 0.5318421 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 338.9951456055 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000885 0.000472 -0.002274 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.513598193681E-01 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 0.9985 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 0.003585997 0.001714330 0.000034177 2 6 -0.004007246 0.001089893 -0.001787311 3 6 0.001752573 -0.007203541 0.003222965 4 6 -0.010672771 -0.002470845 0.005149880 5 6 -0.000592285 -0.003869767 -0.002619594 6 6 0.003136655 0.001963823 -0.000237267 7 1 -0.000756119 -0.000589607 0.000055086 8 1 0.000608938 0.000724379 -0.000038528 9 1 0.001663720 -0.000511343 0.000128089 10 1 -0.000351879 -0.000396484 0.000106065 11 8 -0.006722722 0.014372156 -0.000670008 12 16 0.006930508 0.010986700 -0.026919837 13 8 0.012819510 -0.003478251 0.020198517 14 6 0.011842999 0.000114534 0.003630570 15 1 -0.001825732 0.004511454 -0.006848321 16 1 -0.003459896 0.000979487 0.006652698 17 6 -0.019487516 -0.016625891 -0.000502449 18 1 0.004140219 0.000152036 0.002869642 19 1 0.001395048 -0.001463064 -0.002424374 ------------------------------------------------------------------- Cartesian Forces: Max 0.026919837 RMS 0.007245428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021842604 RMS 0.004217407 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= -1.30D-02 DEPred=-1.19D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 2.4000D+00 1.2676D+00 Trust test= 1.09D+00 RLast= 4.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01780 0.01819 0.01830 0.02007 0.02018 Eigenvalues --- 0.02119 0.02152 0.02199 0.02281 0.02389 Eigenvalues --- 0.04416 0.04496 0.05644 0.06582 0.07812 Eigenvalues --- 0.08315 0.11592 0.12401 0.12583 0.12903 Eigenvalues --- 0.15999 0.16001 0.16005 0.16068 0.18053 Eigenvalues --- 0.21300 0.22000 0.22643 0.23827 0.24518 Eigenvalues --- 0.24917 0.33576 0.33645 0.33680 0.33684 Eigenvalues --- 0.34014 0.37106 0.37229 0.37246 0.37551 Eigenvalues --- 0.39631 0.39865 0.40833 0.41703 0.43245 Eigenvalues --- 0.45797 0.48457 0.49478 0.53329 0.62539 Eigenvalues --- 1.12869 RFO step: Lambda=-7.91584151D-03 EMin= 1.78000219D-02 Quartic linear search produced a step of 0.33665. Iteration 1 RMS(Cart)= 0.03421202 RMS(Int)= 0.00359244 Iteration 2 RMS(Cart)= 0.00360695 RMS(Int)= 0.00187148 Iteration 3 RMS(Cart)= 0.00003069 RMS(Int)= 0.00187121 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00187121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 -0.00389 -0.00242 -0.00866 -0.01103 2.62319 R2 2.65145 -0.00129 0.00036 -0.00342 -0.00303 2.64842 R3 2.05394 0.00088 -0.00052 0.00300 0.00248 2.05642 R4 2.67697 -0.00203 0.00220 -0.01128 -0.00906 2.66791 R5 2.05869 -0.00032 -0.00127 -0.00161 -0.00288 2.05581 R6 2.63646 0.00496 0.01024 -0.00001 0.00916 2.64562 R7 2.82012 -0.00153 0.00189 -0.00883 -0.00706 2.81306 R8 2.67194 -0.00283 0.00912 -0.01926 -0.01019 2.66174 R9 2.80612 0.01170 0.01249 0.02525 0.03671 2.84282 R10 2.63341 -0.00297 -0.00129 -0.00790 -0.00920 2.62421 R11 2.06284 -0.00130 -0.00069 -0.00589 -0.00658 2.05626 R12 2.05403 0.00036 -0.00102 0.00099 -0.00003 2.05399 R13 2.98517 0.01251 0.01418 0.02159 0.03663 3.02180 R14 2.70529 0.00047 -0.00937 -0.00061 -0.00992 2.69537 R15 2.69045 0.02123 -0.02249 0.07603 0.05354 2.74399 R16 3.39922 0.02184 0.03314 0.03881 0.07289 3.47211 R17 2.07281 0.00840 0.00351 0.02419 0.02771 2.10052 R18 2.06964 0.00672 0.00138 0.01935 0.02072 2.09037 R19 2.09499 0.00319 -0.00265 0.00814 0.00548 2.10047 R20 2.09094 0.00312 -0.00289 0.00779 0.00490 2.09584 A1 2.09301 0.00012 0.00426 -0.00255 0.00168 2.09469 A2 2.09286 0.00033 -0.00350 0.00353 0.00004 2.09291 A3 2.09728 -0.00045 -0.00075 -0.00096 -0.00169 2.09558 A4 2.11367 0.00013 -0.00065 -0.00160 -0.00230 2.11137 A5 2.07684 0.00085 -0.00095 0.00805 0.00713 2.08397 A6 2.09268 -0.00098 0.00160 -0.00645 -0.00483 2.08785 A7 2.07178 0.00023 -0.00246 0.00373 0.00122 2.07300 A8 2.02505 0.00109 0.00522 0.00434 0.00963 2.03469 A9 2.18388 -0.00129 -0.00264 -0.00695 -0.00976 2.17412 A10 2.09483 -0.00233 0.00094 -0.00312 -0.00184 2.09299 A11 2.16486 0.00169 -0.01087 0.00112 -0.01107 2.15379 A12 2.02293 0.00065 0.01011 0.00271 0.01345 2.03637 A13 2.10829 0.00094 -0.00374 0.00214 -0.00178 2.10651 A14 2.09623 -0.00166 0.00457 -0.01175 -0.00711 2.08912 A15 2.07862 0.00072 -0.00081 0.00966 0.00893 2.08755 A16 2.08447 0.00093 0.00170 0.00165 0.00325 2.08772 A17 2.10083 -0.00086 0.00018 -0.00283 -0.00260 2.09823 A18 2.09788 -0.00006 -0.00188 0.00118 -0.00065 2.09723 A19 2.36882 -0.00612 0.00235 -0.01674 -0.01163 2.35719 A20 2.43492 -0.00697 0.00289 -0.06562 -0.07459 2.36033 A21 1.78662 0.00112 -0.01412 -0.00143 -0.01945 1.76717 A22 1.79305 -0.00064 -0.02862 -0.03230 -0.07138 1.72167 A23 1.99251 0.00429 0.01461 0.01377 0.02840 2.02090 A24 1.94287 -0.00022 -0.03242 -0.01380 -0.04660 1.89627 A25 1.99407 -0.00439 0.01880 -0.02036 -0.00049 1.99358 A26 1.79883 -0.00196 0.01975 0.00034 0.02144 1.82027 A27 1.83017 0.00111 -0.03810 0.00602 -0.03207 1.79810 A28 1.89123 0.00145 0.01607 0.01765 0.03441 1.92564 A29 2.06272 0.00014 0.00967 0.00758 0.01930 2.08202 A30 1.87067 0.00151 0.00993 0.01465 0.02465 1.89533 A31 1.91641 0.00176 0.00252 0.00925 0.01076 1.92717 A32 1.93328 -0.00225 -0.01595 -0.02820 -0.04551 1.88777 A33 1.85824 -0.00130 -0.00598 -0.00606 -0.01258 1.84565 A34 1.80584 0.00016 -0.00132 0.00212 0.00006 1.80590 D1 -0.01585 0.00014 0.00103 0.00621 0.00739 -0.00846 D2 3.12381 0.00027 0.00227 0.00670 0.00906 3.13287 D3 3.13447 0.00002 -0.00041 0.00292 0.00259 3.13706 D4 -0.00906 0.00015 0.00083 0.00341 0.00426 -0.00480 D5 0.00966 -0.00014 -0.00027 -0.00227 -0.00250 0.00716 D6 -3.12915 -0.00004 -0.00002 -0.00213 -0.00226 -3.13141 D7 -3.14069 -0.00001 0.00115 0.00104 0.00231 -3.13837 D8 0.00369 0.00008 0.00140 0.00119 0.00256 0.00625 D9 0.00115 0.00016 -0.00025 -0.00157 -0.00203 -0.00088 D10 3.07123 0.00045 0.00131 0.01429 0.01577 3.08701 D11 -3.13849 0.00003 -0.00150 -0.00208 -0.00371 3.14098 D12 -0.06841 0.00032 0.00007 0.01378 0.01409 -0.05432 D13 0.01941 -0.00046 -0.00132 -0.00678 -0.00802 0.01139 D14 3.12337 0.00006 0.00395 0.01708 0.02130 -3.13852 D15 -3.04360 -0.00090 -0.00341 -0.02476 -0.02827 -3.07187 D16 0.06036 -0.00037 0.00186 -0.00090 0.00105 0.06141 D17 3.09213 -0.00123 -0.01061 -0.04031 -0.05032 3.04181 D18 -0.99319 -0.00287 -0.01641 -0.06016 -0.07600 -1.06919 D19 0.95707 -0.00107 -0.01186 -0.04580 -0.05755 0.89952 D20 -0.12616 -0.00084 -0.00889 -0.02277 -0.03079 -0.15695 D21 2.07171 -0.00248 -0.01469 -0.04262 -0.05647 2.01523 D22 -2.26122 -0.00068 -0.01014 -0.02826 -0.03802 -2.29925 D23 -0.02581 0.00046 0.00214 0.01077 0.01300 -0.01281 D24 3.12539 0.00018 0.00040 0.00441 0.00499 3.13038 D25 -3.13273 -0.00006 -0.00211 -0.01119 -0.01390 3.13655 D26 0.01847 -0.00033 -0.00386 -0.01755 -0.02191 -0.00344 D27 0.00342 0.00084 0.00103 0.01893 0.01977 0.02318 D28 2.03097 0.00100 0.01466 0.01884 0.03253 2.06350 D29 -2.10306 -0.00058 0.02599 0.01598 0.04125 -2.06181 D30 3.10878 0.00129 0.00589 0.04179 0.04792 -3.12648 D31 -1.14685 0.00145 0.01952 0.04170 0.06068 -1.08616 D32 1.00230 -0.00013 0.03084 0.03884 0.06940 1.07171 D33 0.01100 -0.00011 -0.00130 -0.00607 -0.00756 0.00344 D34 -3.13337 -0.00021 -0.00154 -0.00622 -0.00781 -3.14118 D35 -3.14011 0.00015 0.00047 0.00011 0.00035 -3.13975 D36 -0.00129 0.00005 0.00023 -0.00004 0.00010 -0.00119 D37 -2.29307 0.00616 0.07341 0.13457 0.20383 -2.08924 D38 -0.07334 -0.00135 -0.00953 -0.00647 -0.01362 -0.08695 D39 0.01766 0.00044 0.00482 -0.01328 -0.00928 0.00838 D40 -2.09199 -0.00031 0.02384 -0.00407 0.01797 -2.07402 D41 2.21311 -0.00154 0.01078 -0.02578 -0.01585 2.19727 D42 0.11526 0.00182 0.01061 0.02461 0.03356 0.14882 D43 -2.05192 0.00163 0.00288 0.02337 0.02490 -2.02702 D44 2.27948 0.00319 0.01590 0.03735 0.05128 2.33077 D45 2.69782 -0.00676 -0.02788 -0.08584 -0.11103 2.58679 D46 0.53064 -0.00695 -0.03560 -0.08707 -0.11969 0.41095 D47 -1.42114 -0.00539 -0.02258 -0.07310 -0.09330 -1.51445 Item Value Threshold Converged? Maximum Force 0.021843 0.000450 NO RMS Force 0.004217 0.000300 NO Maximum Displacement 0.152259 0.001800 NO RMS Displacement 0.035505 0.001200 NO Predicted change in Energy=-5.125807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.537450 1.609934 -0.083128 2 6 0 -3.149651 1.631259 -0.104683 3 6 0 -2.441336 2.852295 -0.081655 4 6 0 -3.164583 4.050197 -0.037502 5 6 0 -4.572371 4.020040 -0.003021 6 6 0 -5.256320 2.811726 -0.027583 7 1 0 -5.066018 0.658985 -0.105709 8 1 0 -2.601543 0.692185 -0.139591 9 1 0 -5.130630 4.952967 0.041842 10 1 0 -6.342842 2.798547 -0.001010 11 8 0 -1.092127 5.417125 -0.068580 12 16 0 0.044127 4.295917 -0.162599 13 8 0 1.167138 3.894138 0.665585 14 6 0 -2.517365 5.408001 -0.013618 15 1 0 -2.830612 5.967075 -0.921829 16 1 0 -2.735550 5.998855 0.895727 17 6 0 -0.956315 2.760076 -0.035283 18 1 0 -0.662968 2.231866 0.897679 19 1 0 -0.584893 2.091451 -0.838414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388131 0.000000 3 C 2.436628 1.411796 0.000000 4 C 2.800309 2.419917 1.400002 0.000000 5 C 2.411689 2.782219 2.431279 1.408533 0.000000 6 C 1.401486 2.416093 2.815795 2.430900 1.388672 7 H 1.088209 2.148903 3.420547 3.888499 3.398664 8 H 2.143172 1.087888 2.166817 3.406418 3.870068 9 H 3.397551 3.870336 3.414729 2.164863 1.088127 10 H 2.163096 3.401438 3.902709 3.416034 2.150957 11 O 5.134702 4.309001 2.898084 2.482847 3.750766 12 S 5.311466 4.159804 2.875435 3.220535 4.627486 13 O 6.190354 4.934430 3.829477 4.391184 5.779693 14 C 4.302428 3.830387 2.557742 1.504358 2.479838 15 H 4.754092 4.423665 3.249505 2.137286 2.769274 16 H 4.844340 4.499800 3.307972 2.202783 2.845588 17 C 3.761602 2.467745 1.488605 2.557512 3.829414 18 H 4.044799 2.747554 2.122881 3.230940 4.392296 19 H 4.052780 2.707050 2.144283 3.336607 4.507473 6 7 8 9 10 6 C 0.000000 7 H 2.162548 0.000000 8 H 3.398947 2.464932 0.000000 9 H 2.146050 4.297002 4.958171 0.000000 10 H 1.086927 2.493785 4.295728 2.472412 0.000000 11 O 4.912259 6.199442 4.960689 4.066589 5.867838 12 S 5.505978 6.272487 4.470680 5.220308 6.562134 13 O 6.550795 7.064938 5.010366 6.416546 7.618692 14 C 3.773952 5.390479 4.718249 2.653165 4.630733 15 H 4.079211 5.817122 5.337493 2.692055 4.819050 16 H 4.167082 5.911698 5.408381 2.749438 4.904963 17 C 4.300322 4.616190 2.644585 4.715891 5.386774 18 H 4.721359 4.782008 2.684142 5.300647 5.778386 19 H 4.795672 4.761229 2.552093 5.443055 5.861332 11 12 13 14 15 11 O 0.000000 12 S 1.599068 0.000000 13 O 2.821838 1.452057 0.000000 14 C 1.426327 2.796456 4.040874 0.000000 15 H 2.013159 3.410766 4.774825 1.111546 0.000000 16 H 1.992269 3.427339 4.440020 1.106174 1.820317 17 C 2.660726 1.837362 2.507262 3.073899 3.818873 18 H 3.356145 2.425795 2.483205 3.789075 4.686265 19 H 3.451092 2.389992 2.929386 3.926098 4.480030 16 17 18 19 16 H 0.000000 17 C 3.810793 0.000000 18 H 4.299513 1.111521 0.000000 19 H 4.785434 1.109069 1.743511 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 2.979559 -1.088217 -0.003383 2 6 0 1.666056 -1.529985 0.076980 3 6 0 0.590365 -0.615640 0.071333 4 6 0 0.870017 0.753359 -0.016090 5 6 0 2.204822 1.193150 -0.110124 6 6 0 3.253371 0.282716 -0.102042 7 1 0 3.795752 -1.807888 0.006638 8 1 0 1.464612 -2.596893 0.145004 9 1 0 2.417516 2.257408 -0.188463 10 1 0 4.280197 0.631661 -0.174684 11 8 0 -1.537292 1.352012 0.088836 12 16 0 -2.229737 -0.081103 0.242847 13 8 0 -3.183684 -0.853898 -0.532550 14 6 0 -0.193823 1.816950 -0.026623 15 1 0 -0.052183 2.470133 0.861535 16 1 0 -0.218890 2.424675 -0.950562 17 6 0 -0.779288 -1.198457 0.089160 18 1 0 -0.913396 -1.816514 -0.824896 19 1 0 -0.876478 -1.933096 0.914321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3529098 0.6671373 0.5310395 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 338.4643160294 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000525 0.000384 -0.002996 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578644037822E-01 A.U. after 18 cycles NFock= 17 Conv=0.75D-08 -V/T= 0.9983 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 -0.002318780 -0.000983677 -0.000147235 2 6 0.001042345 -0.000732265 -0.001518310 3 6 0.003715663 0.001493887 0.002387457 4 6 0.003373649 0.003568589 0.004425284 5 6 0.001654741 0.001580212 -0.001062349 6 6 -0.001463686 -0.001279704 -0.000036977 7 1 -0.000754507 -0.000362660 0.000119719 8 1 0.000818726 -0.000633209 0.000115149 9 1 -0.000220461 0.000948738 0.000096504 10 1 -0.000817259 -0.000411655 0.000004815 11 8 -0.002036029 0.013118822 -0.003173475 12 16 0.006183890 -0.012433348 -0.011099024 13 8 -0.002290197 0.007611228 0.008169615 14 6 0.002204769 -0.007085851 0.003163231 15 1 0.002371186 0.002926861 0.000316796 16 1 -0.004731048 -0.001749385 0.001219463 17 6 -0.008207679 -0.006202691 -0.003805269 18 1 0.001571432 0.000682165 0.001613981 19 1 -0.000096756 -0.000056056 -0.000789373 ------------------------------------------------------------------- Cartesian Forces: Max 0.013118822 RMS 0.004092178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011064126 RMS 0.002525196 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= -6.50D-03 DEPred=-5.13D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 2.4000D+00 1.1616D+00 Trust test= 1.27D+00 RLast= 3.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01591 0.01818 0.01829 0.01991 0.02019 Eigenvalues --- 0.02121 0.02153 0.02165 0.02211 0.02301 Eigenvalues --- 0.03622 0.04584 0.05752 0.06494 0.07919 Eigenvalues --- 0.08204 0.12161 0.12516 0.12673 0.12716 Eigenvalues --- 0.15994 0.16000 0.16003 0.16023 0.17200 Eigenvalues --- 0.21391 0.22000 0.22637 0.23710 0.24294 Eigenvalues --- 0.24812 0.33628 0.33665 0.33684 0.33698 Eigenvalues --- 0.35004 0.37096 0.37229 0.37248 0.39362 Eigenvalues --- 0.39641 0.40435 0.41510 0.42365 0.43526 Eigenvalues --- 0.45925 0.48497 0.51558 0.53393 0.59006 Eigenvalues --- 1.12984 RFO step: Lambda=-5.02125382D-03 EMin= 1.59146560D-02 Quartic linear search produced a step of 0.41130. Iteration 1 RMS(Cart)= 0.04131399 RMS(Int)= 0.00333308 Iteration 2 RMS(Cart)= 0.00303128 RMS(Int)= 0.00148815 Iteration 3 RMS(Cart)= 0.00001141 RMS(Int)= 0.00148811 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00148811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62319 0.00318 -0.00454 0.00658 0.00208 2.62527 R2 2.64842 0.00068 -0.00125 0.00263 0.00144 2.64986 R3 2.05642 0.00068 0.00102 0.00264 0.00365 2.06007 R4 2.66791 0.00239 -0.00373 0.00861 0.00487 2.67278 R5 2.05581 0.00096 -0.00118 0.00304 0.00186 2.05767 R6 2.64562 0.00072 0.00377 0.00781 0.01076 2.65638 R7 2.81306 -0.00370 -0.00291 -0.01002 -0.01312 2.79994 R8 2.66174 0.00072 -0.00419 0.00747 0.00324 2.66498 R9 2.84282 -0.00256 0.01510 -0.00036 0.01406 2.85688 R10 2.62421 0.00319 -0.00379 0.00710 0.00333 2.62754 R11 2.05626 0.00093 -0.00271 0.00311 0.00041 2.05667 R12 2.05399 0.00082 -0.00001 0.00284 0.00282 2.05682 R13 3.02180 0.00729 0.01507 0.01564 0.03136 3.05317 R14 2.69537 -0.00098 -0.00408 -0.00700 -0.01101 2.68436 R15 2.74399 0.00078 0.02202 -0.00815 0.01387 2.75786 R16 3.47211 0.00553 0.02998 0.01763 0.04827 3.52038 R17 2.10052 0.00055 0.01140 0.00653 0.01793 2.11845 R18 2.09037 0.00100 0.00852 0.00686 0.01539 2.10575 R19 2.10047 0.00145 0.00226 0.00570 0.00795 2.10842 R20 2.09584 0.00057 0.00201 0.00246 0.00447 2.10031 A1 2.09469 -0.00075 0.00069 -0.00088 -0.00023 2.09446 A2 2.09291 0.00088 0.00002 0.00405 0.00409 2.09699 A3 2.09558 -0.00013 -0.00070 -0.00318 -0.00386 2.09173 A4 2.11137 0.00017 -0.00095 0.00069 -0.00037 2.11099 A5 2.08397 0.00032 0.00293 0.00255 0.00554 2.08951 A6 2.08785 -0.00048 -0.00199 -0.00324 -0.00517 2.08268 A7 2.07300 0.00043 0.00050 0.00091 0.00150 2.07450 A8 2.03469 0.00035 0.00396 0.00755 0.01184 2.04653 A9 2.17412 -0.00078 -0.00401 -0.00832 -0.01288 2.16125 A10 2.09299 -0.00065 -0.00076 -0.00382 -0.00437 2.08862 A11 2.15379 0.00331 -0.00455 0.00642 0.00074 2.15453 A12 2.03637 -0.00266 0.00553 -0.00251 0.00353 2.03990 A13 2.10651 0.00098 -0.00073 0.00249 0.00160 2.10811 A14 2.08912 -0.00080 -0.00292 -0.00257 -0.00542 2.08370 A15 2.08755 -0.00018 0.00367 0.00008 0.00382 2.09137 A16 2.08772 -0.00018 0.00134 0.00067 0.00195 2.08967 A17 2.09823 -0.00032 -0.00107 -0.00343 -0.00447 2.09375 A18 2.09723 0.00050 -0.00027 0.00276 0.00252 2.09976 A19 2.35719 -0.00687 -0.00478 -0.03293 -0.03592 2.32127 A20 2.36033 -0.01106 -0.03068 -0.10826 -0.14283 2.21750 A21 1.76717 0.00328 -0.00800 0.01866 0.00750 1.77467 A22 1.72167 0.00418 -0.02936 0.00922 -0.03043 1.69124 A23 2.02090 0.00267 0.01168 0.01876 0.03022 2.05112 A24 1.89627 0.00245 -0.01917 0.01092 -0.00881 1.88746 A25 1.99358 -0.00463 -0.00020 -0.03235 -0.03198 1.96160 A26 1.82027 -0.00409 0.00882 -0.02891 -0.02010 1.80017 A27 1.79810 0.00380 -0.01319 0.03053 0.01813 1.81623 A28 1.92564 -0.00027 0.01415 0.00118 0.01516 1.94080 A29 2.08202 -0.00178 0.00794 -0.00577 0.00372 2.08575 A30 1.89533 -0.00010 0.01014 0.00850 0.01757 1.91290 A31 1.92717 0.00217 0.00443 0.01385 0.01825 1.94542 A32 1.88777 0.00001 -0.01872 -0.02008 -0.03956 1.84820 A33 1.84565 -0.00034 -0.00518 -0.00178 -0.00745 1.83820 A34 1.80590 0.00029 0.00002 0.00636 0.00581 1.81171 D1 -0.00846 0.00003 0.00304 0.00194 0.00497 -0.00350 D2 3.13287 0.00010 0.00373 -0.00095 0.00259 3.13546 D3 3.13706 0.00000 0.00107 0.00318 0.00430 3.14136 D4 -0.00480 0.00007 0.00175 0.00028 0.00192 -0.00287 D5 0.00716 -0.00015 -0.00103 -0.00135 -0.00229 0.00487 D6 -3.13141 -0.00007 -0.00093 -0.00155 -0.00247 -3.13388 D7 -3.13837 -0.00012 0.00095 -0.00257 -0.00160 -3.13998 D8 0.00625 -0.00003 0.00105 -0.00277 -0.00179 0.00446 D9 -0.00088 0.00029 -0.00083 0.00100 0.00001 -0.00087 D10 3.08701 0.00028 0.00649 0.00358 0.00962 3.09662 D11 3.14098 0.00022 -0.00153 0.00390 0.00238 -3.13983 D12 -0.05432 0.00021 0.00579 0.00648 0.01198 -0.04234 D13 0.01139 -0.00049 -0.00330 -0.00452 -0.00757 0.00382 D14 -3.13852 -0.00019 0.00876 0.00949 0.01865 -3.11988 D15 -3.07187 -0.00052 -0.01163 -0.00788 -0.01871 -3.09058 D16 0.06141 -0.00022 0.00043 0.00613 0.00751 0.06892 D17 3.04181 -0.00095 -0.02070 -0.03286 -0.05255 2.98926 D18 -1.06919 -0.00243 -0.03126 -0.05769 -0.08880 -1.15798 D19 0.89952 -0.00101 -0.02367 -0.03828 -0.06189 0.83763 D20 -0.15695 -0.00092 -0.01266 -0.02975 -0.04187 -0.19883 D21 2.01523 -0.00240 -0.02323 -0.05458 -0.07812 1.93711 D22 -2.29925 -0.00098 -0.01564 -0.03517 -0.05121 -2.35046 D23 -0.01281 0.00037 0.00535 0.00516 0.01034 -0.00247 D24 3.13038 0.00019 0.00205 0.00413 0.00620 3.13658 D25 3.13655 0.00006 -0.00572 -0.00797 -0.01418 3.12238 D26 -0.00344 -0.00012 -0.00901 -0.00900 -0.01832 -0.02176 D27 0.02318 0.00161 0.00813 0.03307 0.04204 0.06522 D28 2.06350 -0.00019 0.01338 0.01573 0.02871 2.09221 D29 -2.06181 -0.00193 0.01697 0.00282 0.01991 -2.04191 D30 -3.12648 0.00191 0.01971 0.04665 0.06755 -3.05893 D31 -1.08616 0.00011 0.02496 0.02931 0.05422 -1.03194 D32 1.07171 -0.00163 0.02855 0.01641 0.04542 1.11713 D33 0.00344 -0.00005 -0.00311 -0.00217 -0.00533 -0.00190 D34 -3.14118 -0.00014 -0.00321 -0.00198 -0.00516 3.13685 D35 -3.13975 0.00013 0.00015 -0.00114 -0.00118 -3.14094 D36 -0.00119 0.00004 0.00004 -0.00095 -0.00101 -0.00219 D37 -2.08924 -0.00260 0.08383 0.06536 0.14158 -1.94765 D38 -0.08695 0.00036 -0.00560 0.02834 0.02512 -0.06184 D39 0.00838 -0.00162 -0.00382 -0.05373 -0.05931 -0.05092 D40 -2.07402 -0.00332 0.00739 -0.05774 -0.05090 -2.12492 D41 2.19727 -0.00296 -0.00652 -0.06010 -0.06684 2.13042 D42 0.14882 0.00120 0.01380 0.01662 0.02862 0.17744 D43 -2.02702 0.00273 0.01024 0.02759 0.03697 -1.99005 D44 2.33077 0.00255 0.02109 0.02967 0.04973 2.38049 D45 2.58679 -0.00765 -0.04567 -0.09165 -0.13777 2.44902 D46 0.41095 -0.00612 -0.04923 -0.08068 -0.12942 0.28153 D47 -1.51445 -0.00630 -0.03838 -0.07860 -0.11666 -1.63111 Item Value Threshold Converged? Maximum Force 0.011064 0.000450 NO RMS Force 0.002525 0.000300 NO Maximum Displacement 0.177907 0.001800 NO RMS Displacement 0.042286 0.001200 NO Predicted change in Energy=-3.723855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548338 1.606315 -0.091427 2 6 0 -3.159326 1.615522 -0.114479 3 6 0 -2.439272 2.832375 -0.079215 4 6 0 -3.153296 4.041828 -0.021136 5 6 0 -4.563119 4.019565 0.005396 6 6 0 -5.256612 2.814885 -0.028161 7 1 0 -5.090144 0.660759 -0.119350 8 1 0 -2.613898 0.674105 -0.157847 9 1 0 -5.111232 4.958494 0.055122 10 1 0 -6.344708 2.806611 -0.002872 11 8 0 -1.076926 5.442970 -0.137161 12 16 0 0.054296 4.294679 -0.247337 13 8 0 1.072994 3.965764 0.744583 14 6 0 -2.490811 5.400668 -0.006894 15 1 0 -2.846590 5.971904 -0.903459 16 1 0 -2.692880 5.961580 0.934513 17 6 0 -0.960501 2.745172 -0.048273 18 1 0 -0.632657 2.286812 0.914678 19 1 0 -0.578289 2.042633 -0.820052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389234 0.000000 3 C 2.439576 1.414373 0.000000 4 C 2.807634 2.428108 1.405696 0.000000 5 C 2.415237 2.786472 2.434606 1.410248 0.000000 6 C 1.402247 2.417546 2.817857 2.435031 1.390436 7 H 1.090142 2.153986 3.427047 3.897776 3.402190 8 H 2.148368 1.088871 2.166750 3.413385 3.875334 9 H 3.402268 3.874811 3.417280 2.163240 1.088342 10 H 2.162290 3.402618 3.906267 3.422164 2.155316 11 O 5.174235 4.357322 2.945258 2.507582 3.768281 12 S 5.332527 4.186036 2.895597 3.225484 4.632503 13 O 6.153477 4.916722 3.781432 4.295770 5.684634 14 C 4.317137 3.845233 2.569828 1.511798 2.490393 15 H 4.755387 4.438282 3.271380 2.144237 2.753927 16 H 4.843925 4.495128 3.299074 2.193330 2.851749 17 C 3.764496 2.472918 1.481663 2.547627 3.821756 18 H 4.099742 2.809600 2.132914 3.210834 4.390645 19 H 4.059871 2.709614 2.153088 3.356443 4.524212 6 7 8 9 10 6 C 0.000000 7 H 2.162473 0.000000 8 H 3.403483 2.476581 0.000000 9 H 2.150146 4.301327 4.963670 0.000000 10 H 1.088421 2.488409 4.300063 2.481013 0.000000 11 O 4.938469 6.243058 5.010467 4.067839 5.892194 12 S 5.517570 6.299763 4.498425 5.216782 6.574296 13 O 6.479627 7.046538 5.024198 6.301232 7.544841 14 C 3.786341 5.407024 4.730574 2.658189 4.645608 15 H 4.067077 5.818644 5.355068 2.659790 4.802808 16 H 4.171469 5.912377 5.399711 2.761872 4.916133 17 C 4.296724 4.626422 2.652366 4.705110 5.384749 18 H 4.748554 4.856177 2.770641 5.285297 5.808581 19 H 4.807303 4.770471 2.540686 5.460380 5.873928 11 12 13 14 15 11 O 0.000000 12 S 1.615666 0.000000 13 O 2.753501 1.459396 0.000000 14 C 1.420503 2.785426 3.914636 0.000000 15 H 1.999673 3.414487 4.701466 1.121034 0.000000 16 H 2.007174 3.423786 4.266283 1.114317 1.844417 17 C 2.701771 1.862904 2.500713 3.065163 3.834119 18 H 3.356348 2.419445 2.399387 3.741408 4.667657 19 H 3.503893 2.408294 2.978800 3.949097 4.537765 16 17 18 19 16 H 0.000000 17 C 3.783159 0.000000 18 H 4.212936 1.115729 0.000000 19 H 4.786245 1.111435 1.752675 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 3.004933 -1.048338 0.006916 2 6 0 1.700853 -1.521178 0.082867 3 6 0 0.601863 -0.631167 0.059381 4 6 0 0.848561 0.749025 -0.041562 5 6 0 2.176573 1.216760 -0.121615 6 6 0 3.246388 0.328899 -0.098979 7 1 0 3.842322 -1.746056 0.026363 8 1 0 1.518474 -2.591949 0.159206 9 1 0 2.362135 2.285968 -0.204377 10 1 0 4.268094 0.698123 -0.165687 11 8 0 -1.580739 1.344940 0.135521 12 16 0 -2.238018 -0.121378 0.303658 13 8 0 -3.109285 -0.808473 -0.644303 14 6 0 -0.245200 1.792663 -0.048078 15 1 0 -0.082383 2.474445 0.826782 16 1 0 -0.280370 2.364734 -1.003693 17 6 0 -0.754493 -1.226915 0.086056 18 1 0 -0.932462 -1.794867 -0.857665 19 1 0 -0.844190 -1.998589 0.880891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3347439 0.6669692 0.5338394 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 338.2847703373 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.003804 0.000623 -0.006105 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627738859779E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9982 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 -0.001712212 -0.000337676 -0.000080405 2 6 0.002216801 0.001709946 -0.000871324 3 6 -0.001742818 0.004751357 0.001533095 4 6 0.006561888 0.000831057 0.000972077 5 6 0.003869695 0.001101107 -0.000186539 6 6 -0.000491054 -0.000660743 0.000117051 7 1 0.000201918 0.000378960 0.000047434 8 1 0.000103327 -0.000186206 0.000094337 9 1 -0.000585229 0.000480743 0.000032157 10 1 0.000034197 0.000079348 -0.000059145 11 8 -0.000159182 0.010446100 -0.003047067 12 16 -0.001513058 -0.022017457 -0.001730952 13 8 -0.000849900 0.010502531 0.003627068 14 6 -0.005645234 -0.007436237 0.002446672 15 1 0.002323206 0.001413388 0.004282357 16 1 -0.001940459 -0.002267660 -0.002421985 17 6 0.001843256 -0.000374759 -0.005627346 18 1 -0.000716218 0.000456040 0.000090976 19 1 -0.001798924 0.001130162 0.000781536 ------------------------------------------------------------------- Cartesian Forces: Max 0.022017457 RMS 0.004208243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009809635 RMS 0.002584887 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 8 9 DE= -4.91D-03 DEPred=-3.72D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 2.4000D+00 1.1922D+00 Trust test= 1.32D+00 RLast= 3.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.01818 0.01842 0.01932 0.02020 Eigenvalues --- 0.02043 0.02124 0.02154 0.02203 0.02293 Eigenvalues --- 0.03777 0.04791 0.05787 0.06447 0.07984 Eigenvalues --- 0.08119 0.10027 0.12449 0.12713 0.12976 Eigenvalues --- 0.15876 0.16000 0.16002 0.16026 0.16918 Eigenvalues --- 0.21439 0.22003 0.22655 0.23587 0.24304 Eigenvalues --- 0.24751 0.33652 0.33684 0.33691 0.33730 Eigenvalues --- 0.35622 0.37177 0.37234 0.37353 0.39301 Eigenvalues --- 0.39615 0.40942 0.41578 0.41966 0.43528 Eigenvalues --- 0.46094 0.48510 0.50178 0.55049 0.61793 Eigenvalues --- 1.13164 RFO step: Lambda=-4.86543579D-03 EMin= 1.15084076D-02 Quartic linear search produced a step of 0.69320. Iteration 1 RMS(Cart)= 0.06146618 RMS(Int)= 0.00587058 Iteration 2 RMS(Cart)= 0.00593725 RMS(Int)= 0.00100286 Iteration 3 RMS(Cart)= 0.00004477 RMS(Int)= 0.00100243 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00100243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00106 0.00144 -0.00178 -0.00024 2.62503 R2 2.64986 -0.00080 0.00100 -0.00343 -0.00223 2.64763 R3 2.06007 -0.00043 0.00253 -0.00159 0.00095 2.06102 R4 2.67278 -0.00141 0.00338 -0.00615 -0.00288 2.66990 R5 2.05767 0.00021 0.00129 -0.00023 0.00105 2.05872 R6 2.65638 -0.00461 0.00746 -0.00429 0.00290 2.65928 R7 2.79994 -0.00270 -0.00909 -0.00432 -0.01331 2.78662 R8 2.66498 -0.00240 0.00225 -0.00313 -0.00098 2.66400 R9 2.85688 -0.00788 0.00975 -0.00674 0.00290 2.85978 R10 2.62754 0.00039 0.00231 -0.00270 -0.00028 2.62726 R11 2.05667 0.00071 0.00028 0.00172 0.00200 2.05867 R12 2.05682 -0.00004 0.00196 -0.00041 0.00155 2.05837 R13 3.05317 0.00565 0.02174 0.01142 0.03321 3.08638 R14 2.68436 -0.00003 -0.00763 0.00346 -0.00409 2.68027 R15 2.75786 -0.00050 0.00961 0.00833 0.01794 2.77580 R16 3.52038 -0.00419 0.03346 -0.00369 0.02973 3.55011 R17 2.11845 -0.00344 0.01243 -0.00131 0.01112 2.12957 R18 2.10575 -0.00284 0.01067 -0.00184 0.00883 2.11458 R19 2.10842 -0.00032 0.00551 0.00418 0.00970 2.11812 R20 2.10031 -0.00188 0.00310 -0.00212 0.00098 2.10129 A1 2.09446 -0.00095 -0.00016 -0.00167 -0.00179 2.09267 A2 2.09699 0.00049 0.00283 0.00096 0.00377 2.10077 A3 2.09173 0.00046 -0.00267 0.00070 -0.00200 2.08973 A4 2.11099 0.00010 -0.00026 0.00121 0.00067 2.11166 A5 2.08951 -0.00006 0.00384 0.00038 0.00434 2.09385 A6 2.08268 -0.00005 -0.00358 -0.00159 -0.00504 2.07764 A7 2.07450 0.00051 0.00104 0.00189 0.00316 2.07766 A8 2.04653 -0.00128 0.00821 -0.00127 0.00781 2.05434 A9 2.16125 0.00075 -0.00893 -0.00109 -0.01121 2.15003 A10 2.08862 0.00055 -0.00303 -0.00319 -0.00606 2.08257 A11 2.15453 0.00379 0.00051 0.01607 0.01537 2.16990 A12 2.03990 -0.00433 0.00245 -0.01276 -0.00949 2.03041 A13 2.10811 0.00055 0.00111 0.00275 0.00361 2.11172 A14 2.08370 -0.00001 -0.00376 0.00092 -0.00271 2.08099 A15 2.09137 -0.00055 0.00265 -0.00366 -0.00090 2.09047 A16 2.08967 -0.00077 0.00135 -0.00102 0.00038 2.09005 A17 2.09375 0.00047 -0.00310 0.00096 -0.00217 2.09158 A18 2.09976 0.00031 0.00175 0.00007 0.00179 2.10155 A19 2.32127 -0.00545 -0.02490 -0.03715 -0.06260 2.25867 A20 2.21750 -0.00981 -0.09901 -0.10435 -0.20295 2.01456 A21 1.77467 0.00308 0.00520 0.03378 0.03710 1.81177 A22 1.69124 0.00911 -0.02109 0.06803 0.04420 1.73544 A23 2.05112 0.00022 0.02095 0.00449 0.02386 2.07498 A24 1.88746 0.00203 -0.00610 0.02477 0.01946 1.90692 A25 1.96160 -0.00126 -0.02217 -0.01914 -0.04157 1.92003 A26 1.80017 -0.00234 -0.01393 -0.01828 -0.03335 1.76682 A27 1.81623 0.00251 0.01257 0.02337 0.03852 1.85476 A28 1.94080 -0.00140 0.01051 -0.01728 -0.00683 1.93397 A29 2.08575 -0.00257 0.00258 -0.02171 -0.01917 2.06657 A30 1.91290 -0.00151 0.01218 -0.00348 0.00713 1.92003 A31 1.94542 0.00160 0.01265 0.00871 0.02216 1.96758 A32 1.84820 0.00182 -0.02742 0.00498 -0.02297 1.82523 A33 1.83820 0.00075 -0.00516 0.00837 0.00360 1.84180 A34 1.81171 0.00033 0.00403 0.00697 0.01052 1.82223 D1 -0.00350 -0.00011 0.00344 -0.00286 0.00037 -0.00313 D2 3.13546 -0.00017 0.00180 -0.00621 -0.00511 3.13035 D3 3.14136 -0.00002 0.00298 0.00034 0.00346 -3.13837 D4 -0.00287 -0.00008 0.00133 -0.00302 -0.00201 -0.00488 D5 0.00487 0.00000 -0.00159 0.00360 0.00232 0.00719 D6 -3.13388 0.00002 -0.00171 0.00173 0.00023 -3.13366 D7 -3.13998 -0.00009 -0.00111 0.00041 -0.00074 -3.14072 D8 0.00446 -0.00007 -0.00124 -0.00145 -0.00284 0.00162 D9 -0.00087 0.00015 0.00001 -0.00318 -0.00352 -0.00439 D10 3.09662 -0.00033 0.00667 -0.01458 -0.00944 3.08718 D11 -3.13983 0.00021 0.00165 0.00016 0.00188 -3.13795 D12 -0.04234 -0.00027 0.00831 -0.01124 -0.00403 -0.04637 D13 0.00382 -0.00009 -0.00525 0.00839 0.00395 0.00777 D14 -3.11988 -0.00006 0.01293 0.00010 0.01390 -3.10598 D15 -3.09058 0.00048 -0.01297 0.02059 0.00967 -3.08091 D16 0.06892 0.00051 0.00521 0.01230 0.01962 0.08853 D17 2.98926 -0.00042 -0.03643 -0.01796 -0.05258 2.93668 D18 -1.15798 -0.00125 -0.06155 -0.03110 -0.09241 -1.25040 D19 0.83763 -0.00083 -0.04290 -0.01974 -0.06202 0.77562 D20 -0.19883 -0.00094 -0.02903 -0.02990 -0.05834 -0.25717 D21 1.93711 -0.00176 -0.05415 -0.04304 -0.09817 1.83894 D22 -2.35046 -0.00134 -0.03550 -0.03168 -0.06777 -2.41823 D23 -0.00247 -0.00001 0.00717 -0.00777 -0.00133 -0.00380 D24 3.13658 0.00000 0.00430 -0.00447 -0.00045 3.13613 D25 3.12238 0.00004 -0.00983 0.00027 -0.01024 3.11214 D26 -0.02176 0.00006 -0.01270 0.00357 -0.00936 -0.03112 D27 0.06522 0.00164 0.02914 0.04000 0.07185 0.13707 D28 2.09221 0.00027 0.01990 0.03761 0.05838 2.15060 D29 -2.04191 -0.00091 0.01380 0.02057 0.03601 -2.00589 D30 -3.05893 0.00162 0.04683 0.03184 0.08150 -2.97744 D31 -1.03194 0.00025 0.03759 0.02946 0.06804 -0.96391 D32 1.11713 -0.00093 0.03148 0.01242 0.04566 1.16279 D33 -0.00190 0.00005 -0.00370 0.00171 -0.00184 -0.00374 D34 3.13685 0.00004 -0.00358 0.00358 0.00026 3.13711 D35 -3.14094 0.00004 -0.00082 -0.00160 -0.00272 3.13953 D36 -0.00219 0.00002 -0.00070 0.00027 -0.00062 -0.00281 D37 -1.94765 -0.00813 0.09815 -0.02061 0.07476 -1.87289 D38 -0.06184 0.00216 0.01741 0.05102 0.06831 0.00647 D39 -0.05092 -0.00310 -0.04111 -0.07694 -0.11772 -0.16864 D40 -2.12492 -0.00407 -0.03528 -0.09731 -0.13077 -2.25569 D41 2.13042 -0.00257 -0.04634 -0.08007 -0.12403 2.00639 D42 0.17744 -0.00016 0.01984 0.00497 0.02252 0.19996 D43 -1.99005 0.00216 0.02563 0.02115 0.04567 -1.94438 D44 2.38049 0.00078 0.03447 0.00812 0.04160 2.42209 D45 2.44902 -0.00627 -0.09550 -0.07051 -0.16732 2.28170 D46 0.28153 -0.00395 -0.08972 -0.05433 -0.14417 0.13737 D47 -1.63111 -0.00534 -0.08087 -0.06736 -0.14824 -1.77935 Item Value Threshold Converged? Maximum Force 0.009810 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.376657 0.001800 NO RMS Displacement 0.063681 0.001200 NO Predicted change in Energy=-4.482464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.561321 1.607469 -0.106883 2 6 0 -3.172574 1.596836 -0.136720 3 6 0 -2.434700 2.800756 -0.089201 4 6 0 -3.126904 4.023778 -0.015941 5 6 0 -4.536221 4.018470 0.017780 6 6 0 -5.248855 2.825475 -0.024765 7 1 0 -5.120691 0.671820 -0.141070 8 1 0 -2.636626 0.649852 -0.189969 9 1 0 -5.070467 4.965856 0.079681 10 1 0 -6.337638 2.832223 0.006050 11 8 0 -1.063763 5.462323 -0.238930 12 16 0 0.043116 4.264659 -0.327785 13 8 0 0.957836 4.165082 0.817208 14 6 0 -2.460217 5.382292 -0.004008 15 1 0 -2.861925 6.000968 -0.855958 16 1 0 -2.642773 5.889794 0.976425 17 6 0 -0.963780 2.702410 -0.054253 18 1 0 -0.628467 2.322058 0.945360 19 1 0 -0.565337 1.960518 -0.780394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389107 0.000000 3 C 2.438599 1.412848 0.000000 4 C 2.811471 2.430374 1.407230 0.000000 5 C 2.414352 2.783471 2.431185 1.409730 0.000000 6 C 1.401066 2.415166 2.815001 2.436941 1.390286 7 H 1.090643 2.156579 3.427770 3.902110 3.401015 8 H 2.151368 1.089429 2.162710 3.413800 3.872881 9 H 3.401882 3.872870 3.415179 2.161965 1.089400 10 H 2.160574 3.400617 3.904227 3.424777 2.156948 11 O 5.206750 4.404489 2.997637 2.525013 3.769426 12 S 5.320742 4.182637 2.887820 3.194417 4.598951 13 O 6.152758 4.956426 3.767262 4.171236 5.553849 14 C 4.321401 3.854185 2.583067 1.513333 2.484004 15 H 4.769894 4.473274 3.318402 2.164515 2.738062 16 H 4.815879 4.466460 3.274295 2.168223 2.829487 17 C 3.760846 2.471409 1.474618 2.535071 3.807825 18 H 4.133424 2.858203 2.135871 3.172087 4.359903 19 H 4.067695 2.710031 2.162930 3.376841 4.543145 6 7 8 9 10 6 C 0.000000 7 H 2.160597 0.000000 8 H 3.403581 2.484643 0.000000 9 H 2.150340 4.300000 4.962276 0.000000 10 H 1.089240 2.483937 4.301007 2.482647 0.000000 11 O 4.951144 6.278309 5.063218 4.049897 5.898407 12 S 5.492543 6.293509 4.501871 5.177493 6.548080 13 O 6.405192 7.075993 5.127515 6.125816 7.460459 14 C 3.783417 5.411603 4.739376 2.644584 4.640835 15 H 4.058580 5.832058 5.397105 2.612381 4.781693 16 H 4.145371 5.883547 5.368194 2.748000 4.893097 17 C 4.286943 4.627174 2.651381 4.691056 5.375764 18 H 4.747901 4.907514 2.849201 5.241224 5.808374 19 H 4.822288 4.777104 2.521247 5.483428 5.890486 11 12 13 14 15 11 O 0.000000 12 S 1.633241 0.000000 13 O 2.623953 1.468889 0.000000 14 C 1.418336 2.760546 3.720093 0.000000 15 H 1.975917 3.425347 4.556374 1.126920 0.000000 16 H 2.037914 3.399416 3.995544 1.118988 1.848787 17 C 2.767892 1.878639 2.567385 3.069791 3.889238 18 H 3.384271 2.417772 2.435060 3.690751 4.665561 19 H 3.578303 2.425724 3.119694 3.987717 4.648146 16 17 18 19 16 H 0.000000 17 C 3.747097 0.000000 18 H 4.097211 1.120861 0.000000 19 H 4.779264 1.111953 1.764348 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 3.036647 -0.978727 0.011261 2 6 0 1.751536 -1.500980 0.084469 3 6 0 0.619838 -0.655845 0.050579 4 6 0 0.808617 0.734755 -0.053779 5 6 0 2.118626 1.249722 -0.131386 6 6 0 3.222712 0.405322 -0.101765 7 1 0 3.903016 -1.640792 0.035297 8 1 0 1.605297 -2.577776 0.161798 9 1 0 2.262909 2.326101 -0.217313 10 1 0 4.230638 0.813156 -0.166567 11 8 0 -1.633639 1.313473 0.222192 12 16 0 -2.216523 -0.206435 0.354869 13 8 0 -3.059135 -0.658311 -0.760232 14 6 0 -0.313196 1.750485 -0.055527 15 1 0 -0.146632 2.489671 0.778625 16 1 0 -0.356866 2.271017 -1.045110 17 6 0 -0.710851 -1.291161 0.062284 18 1 0 -0.907722 -1.787170 -0.923387 19 1 0 -0.787658 -2.113978 0.806267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3375558 0.6691516 0.5401826 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 338.4719809259 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.011308 0.000012 -0.008702 Ang= -1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.677662493310E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9980 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 -0.001781483 -0.001109043 0.000062357 2 6 0.002895644 0.000625416 -0.000484037 3 6 -0.003808467 0.007158176 0.001293192 4 6 0.006712801 0.000196905 -0.002977302 5 6 0.003005346 0.002181715 -0.000130680 6 6 -0.001368500 -0.000390893 0.000128102 7 1 0.000656128 0.000391253 -0.000088727 8 1 -0.000451064 -0.000255048 -0.000074797 9 1 -0.000674260 0.000113324 0.000021494 10 1 0.000351669 0.000371378 -0.000001602 11 8 -0.003457482 0.005003841 -0.003461358 12 16 -0.000139212 -0.021626889 0.008995569 13 8 -0.003845245 0.005158372 -0.004440976 14 6 -0.009279992 -0.003974657 0.002095288 15 1 0.000698943 -0.001198940 0.006100692 16 1 0.002122349 -0.001338367 -0.004106569 17 6 0.013552634 0.006156376 -0.002304736 18 1 -0.002296362 0.000153312 -0.002115763 19 1 -0.002893447 0.002383769 0.001489856 ------------------------------------------------------------------- Cartesian Forces: Max 0.021626889 RMS 0.004650112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013488364 RMS 0.002460936 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 9 10 DE= -4.99D-03 DEPred=-4.48D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-01 DXNew= 2.4000D+00 1.4927D+00 Trust test= 1.11D+00 RLast= 4.98D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01122 0.01819 0.01849 0.01928 0.02021 Eigenvalues --- 0.02038 0.02125 0.02155 0.02204 0.02293 Eigenvalues --- 0.04069 0.05087 0.05874 0.06435 0.07875 Eigenvalues --- 0.07989 0.09085 0.12511 0.12891 0.12955 Eigenvalues --- 0.15604 0.16000 0.16002 0.16026 0.16216 Eigenvalues --- 0.21619 0.22002 0.22638 0.23253 0.24286 Eigenvalues --- 0.24727 0.33651 0.33684 0.33691 0.33728 Eigenvalues --- 0.35446 0.37173 0.37227 0.37291 0.39249 Eigenvalues --- 0.39668 0.40930 0.41516 0.41626 0.43598 Eigenvalues --- 0.46095 0.48487 0.49243 0.54408 0.62527 Eigenvalues --- 1.13393 RFO step: Lambda=-2.09788210D-03 EMin= 1.12173824D-02 Quartic linear search produced a step of 0.36307. Iteration 1 RMS(Cart)= 0.04026979 RMS(Int)= 0.00215065 Iteration 2 RMS(Cart)= 0.00202771 RMS(Int)= 0.00060128 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00060127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62503 0.00135 -0.00009 0.00340 0.00340 2.62844 R2 2.64763 0.00031 -0.00081 0.00234 0.00169 2.64932 R3 2.06102 -0.00067 0.00034 -0.00149 -0.00114 2.05987 R4 2.66990 -0.00044 -0.00105 0.00195 0.00083 2.67073 R5 2.05872 0.00000 0.00038 0.00043 0.00081 2.05953 R6 2.65928 -0.00502 0.00105 -0.00814 -0.00713 2.65215 R7 2.78662 0.00115 -0.00483 0.00438 -0.00014 2.78648 R8 2.66400 -0.00156 -0.00036 -0.00016 -0.00060 2.66340 R9 2.85978 -0.00916 0.00105 -0.02001 -0.01906 2.84073 R10 2.62726 0.00060 -0.00010 0.00238 0.00234 2.62960 R11 2.05867 0.00043 0.00073 0.00154 0.00226 2.06093 R12 2.05837 -0.00035 0.00056 -0.00065 -0.00009 2.05828 R13 3.08638 0.00624 0.01206 0.00394 0.01582 3.10220 R14 2.68027 0.00020 -0.00149 0.00107 -0.00051 2.67976 R15 2.77580 -0.00621 0.00651 -0.01403 -0.00751 2.76829 R16 3.55011 -0.01349 0.01080 -0.02044 -0.00967 3.54044 R17 2.12957 -0.00552 0.00404 -0.01348 -0.00944 2.12013 R18 2.11458 -0.00455 0.00320 -0.01073 -0.00752 2.10706 R19 2.11812 -0.00263 0.00352 -0.00687 -0.00335 2.11477 R20 2.10129 -0.00360 0.00036 -0.00916 -0.00880 2.09249 A1 2.09267 -0.00072 -0.00065 -0.00115 -0.00175 2.09093 A2 2.10077 -0.00002 0.00137 -0.00155 -0.00021 2.10056 A3 2.08973 0.00074 -0.00073 0.00270 0.00194 2.09167 A4 2.11166 0.00006 0.00024 0.00057 0.00063 2.11229 A5 2.09385 -0.00057 0.00158 -0.00391 -0.00225 2.09161 A6 2.07764 0.00050 -0.00183 0.00333 0.00160 2.07924 A7 2.07766 0.00000 0.00115 -0.00084 0.00035 2.07800 A8 2.05434 -0.00225 0.00284 -0.00528 -0.00186 2.05248 A9 2.15003 0.00223 -0.00407 0.00622 0.00148 2.15152 A10 2.08257 0.00156 -0.00220 0.00326 0.00121 2.08377 A11 2.16990 0.00184 0.00558 0.00582 0.01046 2.18035 A12 2.03041 -0.00339 -0.00345 -0.00881 -0.01150 2.01891 A13 2.11172 -0.00002 0.00131 -0.00012 0.00098 2.11270 A14 2.08099 0.00056 -0.00098 0.00353 0.00266 2.08364 A15 2.09047 -0.00054 -0.00033 -0.00341 -0.00363 2.08684 A16 2.09005 -0.00088 0.00014 -0.00182 -0.00164 2.08841 A17 2.09158 0.00083 -0.00079 0.00284 0.00203 2.09361 A18 2.10155 0.00006 0.00065 -0.00101 -0.00038 2.10117 A19 2.25867 -0.00115 -0.02273 -0.00631 -0.03028 2.22839 A20 2.01456 -0.00356 -0.07368 -0.01829 -0.09157 1.92299 A21 1.81177 0.00090 0.01347 0.00993 0.02250 1.83427 A22 1.73544 0.00573 0.01605 0.03527 0.05280 1.78824 A23 2.07498 -0.00237 0.00866 -0.00900 -0.00194 2.07304 A24 1.90692 0.00027 0.00707 0.01047 0.01849 1.92541 A25 1.92003 0.00266 -0.01509 0.00899 -0.00632 1.91371 A26 1.76682 0.00105 -0.01211 0.00689 -0.00570 1.76112 A27 1.85476 -0.00037 0.01399 -0.00278 0.01272 1.86748 A28 1.93397 -0.00154 -0.00248 -0.01684 -0.01928 1.91469 A29 2.06657 -0.00182 -0.00696 -0.01524 -0.02257 2.04400 A30 1.92003 -0.00161 0.00259 -0.00635 -0.00417 1.91585 A31 1.96758 0.00005 0.00804 -0.00550 0.00291 1.97049 A32 1.82523 0.00255 -0.00834 0.02247 0.01390 1.83913 A33 1.84180 0.00086 0.00131 0.00310 0.00465 1.84645 A34 1.82223 0.00044 0.00382 0.00598 0.00966 1.83188 D1 -0.00313 -0.00011 0.00013 -0.00065 -0.00063 -0.00376 D2 3.13035 -0.00020 -0.00185 -0.00132 -0.00353 3.12682 D3 -3.13837 -0.00002 0.00126 -0.00070 0.00063 -3.13774 D4 -0.00488 -0.00011 -0.00073 -0.00137 -0.00227 -0.00715 D5 0.00719 0.00013 0.00084 0.00525 0.00626 0.01345 D6 -3.13366 0.00009 0.00008 0.00304 0.00322 -3.13043 D7 -3.14072 0.00004 -0.00027 0.00528 0.00499 -3.13572 D8 0.00162 0.00000 -0.00103 0.00307 0.00196 0.00358 D9 -0.00439 -0.00013 -0.00128 -0.00961 -0.01110 -0.01549 D10 3.08718 -0.00050 -0.00343 -0.00732 -0.01156 3.07562 D11 -3.13795 -0.00003 0.00068 -0.00891 -0.00820 3.13704 D12 -0.04637 -0.00041 -0.00146 -0.00663 -0.00867 -0.05504 D13 0.00777 0.00033 0.00144 0.01512 0.01701 0.02478 D14 -3.10598 0.00007 0.00505 0.00295 0.00834 -3.09764 D15 -3.08091 0.00087 0.00351 0.01306 0.01761 -3.06330 D16 0.08853 0.00061 0.00712 0.00089 0.00894 0.09747 D17 2.93668 -0.00065 -0.01909 -0.01906 -0.03737 2.89931 D18 -1.25040 0.00011 -0.03355 -0.00515 -0.03845 -1.28884 D19 0.77562 -0.00035 -0.02252 -0.00516 -0.02734 0.74828 D20 -0.25717 -0.00111 -0.02118 -0.01691 -0.03790 -0.29507 D21 1.83894 -0.00035 -0.03564 -0.00300 -0.03898 1.79996 D22 -2.41823 -0.00082 -0.02461 -0.00300 -0.02787 -2.44610 D23 -0.00380 -0.00031 -0.00048 -0.01078 -0.01166 -0.01546 D24 3.13613 -0.00019 -0.00016 -0.00815 -0.00846 3.12767 D25 3.11214 0.00001 -0.00372 0.00065 -0.00344 3.10869 D26 -0.03112 0.00013 -0.00340 0.00328 -0.00024 -0.03136 D27 0.13707 0.00110 0.02609 0.03629 0.06383 0.20090 D28 2.15060 0.00116 0.02120 0.04763 0.06947 2.22007 D29 -2.00589 0.00111 0.01308 0.03923 0.05334 -1.95255 D30 -2.97744 0.00077 0.02959 0.02429 0.05528 -2.92216 D31 -0.96391 0.00083 0.02470 0.03563 0.06092 -0.90299 D32 1.16279 0.00079 0.01658 0.02723 0.04479 1.20758 D33 -0.00374 0.00007 -0.00067 0.00048 -0.00012 -0.00386 D34 3.13711 0.00011 0.00009 0.00270 0.00293 3.14003 D35 3.13953 -0.00005 -0.00099 -0.00217 -0.00333 3.13620 D36 -0.00281 -0.00001 -0.00023 0.00005 -0.00028 -0.00310 D37 -1.87289 -0.00384 0.02714 -0.00378 0.02471 -1.84818 D38 0.00647 0.00199 0.02480 0.03611 0.06007 0.06654 D39 -0.16864 -0.00262 -0.04274 -0.05691 -0.09836 -0.26700 D40 -2.25569 -0.00247 -0.04748 -0.07042 -0.11640 -2.37209 D41 2.00639 -0.00107 -0.04503 -0.05374 -0.09727 1.90913 D42 0.19996 -0.00063 0.00818 0.00024 0.00731 0.20726 D43 -1.94438 0.00062 0.01658 0.00038 0.01646 -1.92792 D44 2.42209 -0.00118 0.01510 -0.01613 -0.00160 2.42050 D45 2.28170 -0.00204 -0.06075 -0.00305 -0.06413 2.21757 D46 0.13737 -0.00079 -0.05234 -0.00290 -0.05498 0.08239 D47 -1.77935 -0.00259 -0.05382 -0.01942 -0.07303 -1.85238 Item Value Threshold Converged? Maximum Force 0.013488 0.000450 NO RMS Force 0.002461 0.000300 NO Maximum Displacement 0.254143 0.001800 NO RMS Displacement 0.040774 0.001200 NO Predicted change in Energy=-1.717494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566021 1.610658 -0.121427 2 6 0 -3.175534 1.590883 -0.149417 3 6 0 -2.428615 2.789134 -0.088628 4 6 0 -3.109752 4.014171 -0.017725 5 6 0 -4.518596 4.020996 0.021656 6 6 0 -5.243697 2.834319 -0.027050 7 1 0 -5.131142 0.679587 -0.165321 8 1 0 -2.647807 0.639168 -0.208833 9 1 0 -5.047407 4.972362 0.089961 10 1 0 -6.332259 2.852044 0.005568 11 8 0 -1.069658 5.455025 -0.309264 12 16 0 0.028413 4.235719 -0.358470 13 8 0 0.907221 4.299569 0.811827 14 6 0 -2.451200 5.365402 -0.002299 15 1 0 -2.888928 6.021239 -0.800412 16 1 0 -2.594870 5.841109 0.995851 17 6 0 -0.959277 2.676357 -0.037633 18 1 0 -0.641411 2.327303 0.977001 19 1 0 -0.560768 1.917596 -0.738759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390909 0.000000 3 C 2.440980 1.413289 0.000000 4 C 2.812179 2.427755 1.403457 0.000000 5 C 2.415047 2.781822 2.428512 1.409412 0.000000 6 C 1.401962 2.416279 2.816117 2.438414 1.391527 7 H 1.090038 2.157572 3.429245 3.902212 3.402233 8 H 2.151970 1.089857 2.164451 3.411827 3.871659 9 H 3.402568 3.872417 3.414154 2.164309 1.090597 10 H 2.162583 3.402861 3.905286 3.425731 2.157795 11 O 5.199903 4.403619 3.000404 2.514565 3.749816 12 S 5.296787 4.159824 2.863985 3.164375 4.567920 13 O 6.169082 4.992981 3.770946 4.111651 5.490124 14 C 4.311004 3.846205 2.577813 1.503247 2.466197 15 H 4.767272 4.487092 3.341411 2.165568 2.707875 16 H 4.799006 4.439958 3.243191 2.151776 2.821806 17 C 3.761826 2.470333 1.474542 2.532723 3.805303 18 H 4.137957 2.869305 2.131420 3.150827 4.337493 19 H 4.064155 2.700197 2.161273 3.378289 4.546089 6 7 8 9 10 6 C 0.000000 7 H 2.162095 0.000000 8 H 3.404464 2.484045 0.000000 9 H 2.150221 4.301174 4.962250 0.000000 10 H 1.089195 2.488263 4.303252 2.480668 0.000000 11 O 4.936633 6.270660 5.068838 4.026764 5.879591 12 S 5.465245 6.269321 4.485501 5.148561 6.519603 13 O 6.378437 7.107807 5.203701 6.035837 7.426671 14 C 3.768956 5.400511 4.734828 2.627410 4.623813 15 H 4.037263 5.827874 5.419852 2.559676 4.748677 16 H 4.135625 5.867052 5.339874 2.755049 4.887048 17 C 4.287344 4.626862 2.651524 4.690493 5.376027 18 H 4.737744 4.917068 2.877781 5.214976 5.796963 19 H 4.824597 4.769677 2.504183 5.490747 5.893838 11 12 13 14 15 11 O 0.000000 12 S 1.641612 0.000000 13 O 2.549505 1.464915 0.000000 14 C 1.418069 2.748003 3.616323 0.000000 15 H 1.967629 3.448807 4.469251 1.121924 0.000000 16 H 2.044177 3.360518 3.830777 1.115008 1.829065 17 C 2.794095 1.873520 2.615380 3.075394 3.936194 18 H 3.408888 2.423674 2.513041 3.669388 4.675007 19 H 3.599561 2.421868 3.198922 4.000434 4.718476 16 17 18 19 16 H 0.000000 17 C 3.709301 0.000000 18 H 4.020347 1.119088 0.000000 19 H 4.747673 1.107296 1.765840 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 3.047165 -0.944776 0.017732 2 6 0 1.769346 -1.490346 0.082241 3 6 0 0.622222 -0.666075 0.036725 4 6 0 0.785408 0.724745 -0.056441 5 6 0 2.084861 1.265150 -0.132772 6 6 0 3.207136 0.443145 -0.098804 7 1 0 3.924326 -1.591088 0.050160 8 1 0 1.643999 -2.570252 0.158913 9 1 0 2.211139 2.345025 -0.218357 10 1 0 4.206397 0.872186 -0.160016 11 8 0 -1.641737 1.287416 0.283276 12 16 0 -2.193190 -0.256606 0.365663 13 8 0 -3.056964 -0.546581 -0.781413 14 6 0 -0.337038 1.724675 -0.059481 15 1 0 -0.162961 2.508114 0.724505 16 1 0 -0.407627 2.206001 -1.062768 17 6 0 -0.695017 -1.328653 0.024680 18 1 0 -0.879678 -1.785680 -0.980002 19 1 0 -0.759437 -2.172487 0.738752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3540293 0.6726889 0.5447415 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 338.9366537265 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008172 -0.000576 -0.003412 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698975671876E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9980 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 -0.000122307 -0.000004747 0.000137688 2 6 0.000943246 0.000228093 -0.000138462 3 6 -0.003531804 0.002983386 0.000551314 4 6 0.002026026 -0.001428218 -0.003330491 5 6 -0.000292207 0.000200756 -0.000620247 6 6 -0.000066931 -0.000034462 -0.000021291 7 1 0.000530569 0.000326788 -0.000087519 8 1 -0.000494712 0.000092379 -0.000071637 9 1 -0.000269931 -0.000289469 -0.000017531 10 1 0.000462483 0.000227330 0.000063925 11 8 -0.005546325 0.002634070 -0.005232332 12 16 0.000862494 -0.015708615 0.006725871 13 8 -0.001278963 -0.000378709 -0.001943866 14 6 -0.005181803 0.001210535 0.003209685 15 1 -0.000423101 -0.000770708 0.003377065 16 1 0.002724543 0.000061432 -0.001469750 17 6 0.013125984 0.009704262 0.000459452 18 1 -0.001606555 -0.000104445 -0.001869561 19 1 -0.001860705 0.001050342 0.000277687 ------------------------------------------------------------------- Cartesian Forces: Max 0.015708615 RMS 0.003609618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013452659 RMS 0.001862632 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= -2.13D-03 DEPred=-1.72D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 2.5104D+00 9.2378D-01 Trust test= 1.24D+00 RLast= 3.08D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.01823 0.01829 0.01936 0.02019 Eigenvalues --- 0.02038 0.02124 0.02155 0.02206 0.02292 Eigenvalues --- 0.04226 0.04811 0.05829 0.06510 0.07948 Eigenvalues --- 0.08075 0.09911 0.12344 0.12780 0.12876 Eigenvalues --- 0.15572 0.15998 0.16000 0.16009 0.16052 Eigenvalues --- 0.21548 0.22000 0.22487 0.22977 0.24110 Eigenvalues --- 0.24821 0.33513 0.33656 0.33684 0.33695 Eigenvalues --- 0.33989 0.37118 0.37228 0.37319 0.39395 Eigenvalues --- 0.39643 0.39850 0.41424 0.41840 0.43851 Eigenvalues --- 0.45664 0.48496 0.49851 0.54238 0.58805 Eigenvalues --- 1.09660 RFO step: Lambda=-1.43083530D-03 EMin= 8.95083420D-03 Quartic linear search produced a step of 0.58420. Iteration 1 RMS(Cart)= 0.03780503 RMS(Int)= 0.00161090 Iteration 2 RMS(Cart)= 0.00169573 RMS(Int)= 0.00051720 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00051719 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62844 -0.00047 0.00199 -0.00131 0.00080 2.62923 R2 2.64932 -0.00042 0.00099 -0.00104 0.00014 2.64946 R3 2.05987 -0.00055 -0.00067 -0.00170 -0.00237 2.05750 R4 2.67073 -0.00065 0.00049 -0.00159 -0.00117 2.66956 R5 2.05953 -0.00032 0.00047 -0.00093 -0.00046 2.05907 R6 2.65215 -0.00204 -0.00417 -0.00523 -0.00949 2.64266 R7 2.78648 0.00292 -0.00008 0.00770 0.00809 2.79457 R8 2.66340 0.00022 -0.00035 0.00170 0.00123 2.66463 R9 2.84073 -0.00222 -0.01113 -0.00428 -0.01576 2.82497 R10 2.62960 -0.00072 0.00137 -0.00148 -0.00004 2.62956 R11 2.06093 -0.00012 0.00132 -0.00040 0.00093 2.06186 R12 2.05828 -0.00046 -0.00005 -0.00141 -0.00146 2.05682 R13 3.10220 0.00765 0.00924 0.00571 0.01475 3.11695 R14 2.67976 0.00123 -0.00030 0.00519 0.00448 2.68424 R15 2.76829 -0.00234 -0.00439 -0.00200 -0.00638 2.76190 R16 3.54044 -0.01345 -0.00565 -0.02117 -0.02649 3.51395 R17 2.12013 -0.00269 -0.00552 -0.00837 -0.01389 2.10624 R18 2.10706 -0.00164 -0.00439 -0.00424 -0.00864 2.09842 R19 2.11477 -0.00212 -0.00196 -0.00704 -0.00900 2.10577 R20 2.09249 -0.00157 -0.00514 -0.00403 -0.00917 2.08331 A1 2.09093 0.00005 -0.00102 0.00045 -0.00050 2.09043 A2 2.10056 -0.00032 -0.00012 -0.00202 -0.00218 2.09838 A3 2.09167 0.00027 0.00114 0.00158 0.00268 2.09435 A4 2.11229 0.00017 0.00037 0.00004 0.00021 2.11250 A5 2.09161 -0.00049 -0.00131 -0.00274 -0.00396 2.08765 A6 2.07924 0.00031 0.00093 0.00271 0.00373 2.08297 A7 2.07800 -0.00024 0.00020 -0.00011 0.00005 2.07806 A8 2.05248 -0.00189 -0.00108 -0.00616 -0.00654 2.04595 A9 2.15152 0.00212 0.00087 0.00623 0.00642 2.15794 A10 2.08377 0.00056 0.00070 0.00120 0.00217 2.08594 A11 2.18035 -0.00047 0.00611 -0.00402 0.00061 2.18096 A12 2.01891 -0.00008 -0.00672 0.00300 -0.00263 2.01628 A13 2.11270 -0.00027 0.00057 -0.00117 -0.00089 2.11181 A14 2.08364 0.00052 0.00155 0.00306 0.00475 2.08840 A15 2.08684 -0.00025 -0.00212 -0.00189 -0.00386 2.08298 A16 2.08841 -0.00027 -0.00096 -0.00050 -0.00144 2.08697 A17 2.09361 0.00038 0.00118 0.00159 0.00276 2.09637 A18 2.10117 -0.00011 -0.00022 -0.00109 -0.00133 2.09984 A19 2.22839 0.00132 -0.01769 0.00826 -0.01187 2.21652 A20 1.92299 0.00080 -0.05350 0.01323 -0.04000 1.88299 A21 1.83427 -0.00091 0.01315 -0.00650 0.00545 1.83972 A22 1.78824 0.00072 0.03085 0.00858 0.04038 1.82862 A23 2.07304 -0.00308 -0.00114 -0.01664 -0.02003 2.05301 A24 1.92541 -0.00027 0.01080 0.00405 0.01578 1.94119 A25 1.91371 0.00335 -0.00369 0.01950 0.01596 1.92968 A26 1.76112 0.00189 -0.00333 0.00657 0.00374 1.76486 A27 1.86748 -0.00113 0.00743 -0.00778 0.00075 1.86823 A28 1.91469 -0.00094 -0.01127 -0.00750 -0.01896 1.89573 A29 2.04400 0.00059 -0.01319 -0.00335 -0.01698 2.02702 A30 1.91585 -0.00105 -0.00244 -0.00400 -0.00640 1.90945 A31 1.97049 -0.00115 0.00170 -0.01357 -0.01173 1.95876 A32 1.83913 0.00139 0.00812 0.02088 0.02912 1.86825 A33 1.84645 -0.00004 0.00272 -0.00054 0.00188 1.84833 A34 1.83188 0.00043 0.00564 0.00355 0.00897 1.84085 D1 -0.00376 -0.00004 -0.00037 -0.00039 -0.00082 -0.00458 D2 3.12682 -0.00004 -0.00206 0.00037 -0.00179 3.12503 D3 -3.13774 -0.00004 0.00037 -0.00134 -0.00098 -3.13871 D4 -0.00715 -0.00003 -0.00133 -0.00058 -0.00195 -0.00911 D5 0.01345 0.00005 0.00366 0.00155 0.00523 0.01868 D6 -3.13043 0.00007 0.00188 0.00304 0.00494 -3.12549 D7 -3.13572 0.00004 0.00292 0.00248 0.00537 -3.13036 D8 0.00358 0.00006 0.00114 0.00396 0.00508 0.00866 D9 -0.01549 -0.00006 -0.00648 -0.00274 -0.00924 -0.02472 D10 3.07562 -0.00018 -0.00676 -0.00339 -0.01038 3.06524 D11 3.13704 -0.00005 -0.00479 -0.00347 -0.00822 3.12882 D12 -0.05504 -0.00018 -0.00506 -0.00412 -0.00936 -0.06440 D13 0.02478 0.00014 0.00994 0.00466 0.01469 0.03947 D14 -3.09764 -0.00017 0.00487 -0.00732 -0.00255 -3.10019 D15 -3.06330 0.00040 0.01029 0.00574 0.01632 -3.04697 D16 0.09747 0.00010 0.00522 -0.00625 -0.00092 0.09655 D17 2.89931 -0.00091 -0.02183 -0.01998 -0.04170 2.85761 D18 -1.28884 0.00052 -0.02246 0.00221 -0.02026 -1.30910 D19 0.74828 -0.00033 -0.01597 -0.00433 -0.02037 0.72791 D20 -0.29507 -0.00113 -0.02214 -0.02087 -0.04312 -0.33819 D21 1.79996 0.00031 -0.02277 0.00131 -0.02168 1.77829 D22 -2.44610 -0.00054 -0.01628 -0.00523 -0.02179 -2.46789 D23 -0.01546 -0.00013 -0.00681 -0.00356 -0.01048 -0.02594 D24 3.12767 -0.00012 -0.00494 -0.00429 -0.00929 3.11838 D25 3.10869 0.00014 -0.00201 0.00726 0.00521 3.11390 D26 -0.03136 0.00015 -0.00014 0.00653 0.00640 -0.02496 D27 0.20090 0.00068 0.03729 0.04975 0.08743 0.28833 D28 2.22007 0.00089 0.04059 0.05042 0.09104 2.31111 D29 -1.95255 0.00170 0.03116 0.05627 0.08814 -1.86441 D30 -2.92216 0.00038 0.03229 0.03818 0.07075 -2.85141 D31 -0.90299 0.00058 0.03559 0.03885 0.07437 -0.82862 D32 1.20758 0.00140 0.02617 0.04470 0.07146 1.27904 D33 -0.00386 0.00003 -0.00007 0.00041 0.00036 -0.00350 D34 3.14003 0.00001 0.00171 -0.00108 0.00064 3.14068 D35 3.13620 0.00002 -0.00195 0.00115 -0.00082 3.13538 D36 -0.00310 0.00000 -0.00017 -0.00034 -0.00053 -0.00363 D37 -1.84818 0.00087 0.01444 0.03091 0.04623 -1.80195 D38 0.06654 0.00159 0.03509 0.04310 0.07794 0.14448 D39 -0.26700 -0.00197 -0.05746 -0.07123 -0.12760 -0.39459 D40 -2.37209 -0.00135 -0.06800 -0.07217 -0.13928 -2.51138 D41 1.90913 -0.00071 -0.05682 -0.06395 -0.12022 1.78891 D42 0.20726 -0.00031 0.00427 0.00313 0.00671 0.21397 D43 -1.92792 -0.00042 0.00961 -0.00579 0.00362 -1.92430 D44 2.42050 -0.00145 -0.00093 -0.01803 -0.01947 2.40102 D45 2.21757 0.00053 -0.03747 0.01873 -0.01892 2.19865 D46 0.08239 0.00042 -0.03212 0.00981 -0.02201 0.06037 D47 -1.85238 -0.00061 -0.04267 -0.00243 -0.04511 -1.89749 Item Value Threshold Converged? Maximum Force 0.013453 0.000450 NO RMS Force 0.001863 0.000300 NO Maximum Displacement 0.165596 0.001800 NO RMS Displacement 0.038174 0.001200 NO Predicted change in Energy=-1.177779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.564700 1.613678 -0.136100 2 6 0 -3.173650 1.593108 -0.155002 3 6 0 -2.426454 2.789826 -0.082901 4 6 0 -3.104445 4.011373 -0.021470 5 6 0 -4.513973 4.022448 0.015734 6 6 0 -5.241618 2.837601 -0.038642 7 1 0 -5.127445 0.683142 -0.189679 8 1 0 -2.650035 0.639449 -0.215157 9 1 0 -5.044728 4.973174 0.085655 10 1 0 -6.329404 2.859096 -0.008269 11 8 0 -1.086006 5.430750 -0.386304 12 16 0 0.017696 4.205020 -0.384534 13 8 0 0.889018 4.387199 0.774646 14 6 0 -2.448741 5.354497 0.007123 15 1 0 -2.922583 6.050426 -0.723245 16 1 0 -2.520314 5.801948 1.020897 17 6 0 -0.954739 2.665097 -0.009363 18 1 0 -0.661853 2.335058 1.013873 19 1 0 -0.567334 1.889749 -0.690634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391331 0.000000 3 C 2.440952 1.412669 0.000000 4 C 2.809702 2.422937 1.398435 0.000000 5 C 2.414083 2.779804 2.426277 1.410063 0.000000 6 C 1.402035 2.416359 2.815916 2.438348 1.391504 7 H 1.088784 2.155587 3.427079 3.898454 3.401398 8 H 2.149724 1.089613 2.166011 3.407914 3.869400 9 H 3.400855 3.870878 3.413324 2.168234 1.091087 10 H 2.163698 3.403387 3.904278 3.424658 2.156329 11 O 5.170488 4.374843 2.977135 2.494360 3.727722 12 S 5.270211 4.130310 2.840357 3.149140 4.552975 13 O 6.185863 5.017614 3.778801 4.089350 5.468208 14 C 4.300177 3.834035 2.566347 1.494908 2.457563 15 H 4.767181 4.500402 3.359717 2.164094 2.681662 16 H 4.802057 4.418588 3.209370 2.152648 2.855109 17 C 3.762095 2.468590 1.478821 2.536501 3.809354 18 H 4.132196 2.868080 2.126863 3.138187 4.322313 19 H 4.045078 2.677271 2.153093 3.374315 4.541291 6 7 8 9 10 6 C 0.000000 7 H 2.162763 0.000000 8 H 3.402842 2.477926 0.000000 9 H 2.148229 4.299655 4.960466 0.000000 10 H 1.088423 2.492468 4.302022 2.475589 0.000000 11 O 4.910641 6.237922 5.043020 4.012930 5.852311 12 S 5.445168 6.238115 4.456319 5.141914 6.499137 13 O 6.375530 7.130763 5.248832 6.002284 7.419816 14 C 3.759923 5.388483 4.724575 2.625019 4.613763 15 H 4.021050 5.826993 5.441609 2.513621 4.722522 16 H 4.161186 5.870673 5.309996 2.816773 4.922268 17 C 4.290448 4.623001 2.649459 4.697261 5.378166 18 H 4.725948 4.911097 2.887642 5.199119 5.782778 19 H 4.813777 4.743571 2.475273 5.491557 5.882747 11 12 13 14 15 11 O 0.000000 12 S 1.649417 0.000000 13 O 2.517443 1.461536 0.000000 14 C 1.420439 2.749183 3.558847 0.000000 15 H 1.967370 3.487906 4.420215 1.114576 0.000000 16 H 2.043341 3.311633 3.699419 1.110438 1.807094 17 C 2.794307 1.859501 2.641920 3.076554 3.980262 18 H 3.423990 2.431890 2.583352 3.650141 4.683208 19 H 3.591702 2.407579 3.241182 4.003878 4.781160 16 17 18 19 16 H 0.000000 17 C 3.654079 0.000000 18 H 3.933605 1.114325 0.000000 19 H 4.695612 1.102442 1.764251 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 3.044232 -0.933598 0.029340 2 6 0 1.767444 -1.484158 0.079298 3 6 0 0.618130 -0.664951 0.019202 4 6 0 0.776074 0.722158 -0.062065 5 6 0 2.073215 1.270786 -0.130695 6 6 0 3.199589 0.454859 -0.087930 7 1 0 3.920998 -1.577601 0.073992 8 1 0 1.649627 -2.564747 0.154811 9 1 0 2.198563 2.351278 -0.216117 10 1 0 4.195658 0.890200 -0.142607 11 8 0 -1.624399 1.266404 0.342110 12 16 0 -2.175212 -0.288080 0.369690 13 8 0 -3.071923 -0.466889 -0.770496 14 6 0 -0.343886 1.712142 -0.081270 15 1 0 -0.158384 2.545145 0.635650 16 1 0 -0.468255 2.140653 -1.098120 17 6 0 -0.695104 -1.343706 -0.021052 18 1 0 -0.858973 -1.773010 -1.036221 19 1 0 -0.743433 -2.199949 0.671689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3708768 0.6757137 0.5480790 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 339.3811675704 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005345 -0.000814 -0.000500 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715499265286E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-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 0.000746636 0.000153363 0.000047540 2 6 -0.000682047 -0.000908542 -0.000164278 3 6 -0.000611538 -0.001403127 0.000369998 4 6 -0.003118760 -0.000829519 -0.001823756 5 6 -0.001740967 -0.000739255 -0.001082078 6 6 0.000364992 0.000357826 -0.000022656 7 1 -0.000010139 -0.000069604 -0.000030385 8 1 -0.000161367 0.000099112 -0.000020181 9 1 0.000313233 -0.000282304 -0.000096322 10 1 0.000073369 -0.000022354 0.000040173 11 8 -0.006503383 0.001526863 -0.007107031 12 16 0.001364497 -0.008903093 0.003669768 13 8 0.000462996 -0.003085213 0.001004407 14 6 0.001567787 0.004066161 0.004338519 15 1 -0.001182477 0.000577778 0.000158333 16 1 0.001878589 0.000011841 0.001236252 17 6 0.007431949 0.010761732 0.000831415 18 1 -0.000202893 -0.000141952 -0.000354896 19 1 0.000009523 -0.001169714 -0.000994823 ------------------------------------------------------------------- Cartesian Forces: Max 0.010761732 RMS 0.002787043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009732673 RMS 0.001565152 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.65D-03 DEPred=-1.18D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 2.5104D+00 1.0204D+00 Trust test= 1.40D+00 RLast= 3.40D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.01803 0.01841 0.01940 0.02018 Eigenvalues --- 0.02039 0.02122 0.02154 0.02206 0.02291 Eigenvalues --- 0.04008 0.04518 0.05705 0.06649 0.07978 Eigenvalues --- 0.08167 0.10173 0.11991 0.12705 0.12797 Eigenvalues --- 0.15978 0.16000 0.16001 0.16040 0.17844 Eigenvalues --- 0.21222 0.22002 0.22143 0.22785 0.24121 Eigenvalues --- 0.24733 0.33652 0.33684 0.33691 0.33742 Eigenvalues --- 0.35046 0.37058 0.37244 0.37359 0.39330 Eigenvalues --- 0.39625 0.40950 0.41747 0.42688 0.44346 Eigenvalues --- 0.45303 0.48530 0.51196 0.55417 0.57306 Eigenvalues --- 1.02956 RFO step: Lambda=-1.71079098D-03 EMin= 4.50837736D-03 Quartic linear search produced a step of 1.06797. Iteration 1 RMS(Cart)= 0.06246299 RMS(Int)= 0.00809373 Iteration 2 RMS(Cart)= 0.00837195 RMS(Int)= 0.00169254 Iteration 3 RMS(Cart)= 0.00008887 RMS(Int)= 0.00169069 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00169069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62923 -0.00065 0.00085 -0.00052 0.00073 2.62997 R2 2.64946 0.00014 0.00015 0.00186 0.00262 2.65208 R3 2.05750 0.00007 -0.00253 0.00063 -0.00190 2.05560 R4 2.66956 0.00062 -0.00125 0.00230 0.00085 2.67040 R5 2.05907 -0.00016 -0.00049 -0.00012 -0.00061 2.05846 R6 2.64266 0.00178 -0.01013 0.00300 -0.00757 2.63508 R7 2.79457 0.00251 0.00864 0.00528 0.01536 2.80992 R8 2.66463 0.00087 0.00131 0.00004 0.00096 2.66560 R9 2.82497 0.00348 -0.01683 0.00667 -0.01149 2.81348 R10 2.62956 -0.00045 -0.00005 -0.00030 -0.00013 2.62943 R11 2.06186 -0.00040 0.00099 -0.00135 -0.00036 2.06150 R12 2.05682 -0.00007 -0.00156 0.00017 -0.00139 2.05543 R13 3.11695 0.00692 0.01575 0.01017 0.02542 3.14237 R14 2.68424 0.00087 0.00478 0.00194 0.00487 2.68911 R15 2.76190 0.00069 -0.00682 0.00353 -0.00329 2.75861 R16 3.51395 -0.00973 -0.02829 -0.01695 -0.04358 3.47037 R17 2.10624 0.00076 -0.01483 0.00014 -0.01469 2.09155 R18 2.09842 0.00101 -0.00922 0.00146 -0.00776 2.09067 R19 2.10577 -0.00034 -0.00961 -0.00242 -0.01203 2.09374 R20 2.08331 0.00144 -0.00980 0.00445 -0.00535 2.07796 A1 2.09043 0.00039 -0.00053 0.00079 0.00053 2.09097 A2 2.09838 -0.00022 -0.00233 -0.00046 -0.00293 2.09545 A3 2.09435 -0.00017 0.00286 -0.00031 0.00241 2.09676 A4 2.11250 -0.00003 0.00023 -0.00190 -0.00222 2.11028 A5 2.08765 -0.00008 -0.00423 0.00021 -0.00374 2.08391 A6 2.08297 0.00011 0.00399 0.00171 0.00597 2.08895 A7 2.07806 -0.00027 0.00006 0.00091 0.00086 2.07892 A8 2.04595 -0.00049 -0.00698 0.00056 -0.00398 2.04196 A9 2.15794 0.00077 0.00685 -0.00150 0.00303 2.16097 A10 2.08594 -0.00027 0.00231 0.00014 0.00357 2.08951 A11 2.18096 -0.00185 0.00065 -0.01115 -0.01573 2.16523 A12 2.01628 0.00211 -0.00281 0.01101 0.01199 2.02827 A13 2.11181 -0.00016 -0.00095 -0.00113 -0.00302 2.10879 A14 2.08840 -0.00006 0.00508 -0.00153 0.00401 2.09241 A15 2.08298 0.00022 -0.00413 0.00267 -0.00099 2.08199 A16 2.08697 0.00034 -0.00153 0.00138 -0.00007 2.08690 A17 2.09637 -0.00019 0.00295 -0.00088 0.00203 2.09840 A18 2.09984 -0.00015 -0.00142 -0.00050 -0.00196 2.09788 A19 2.21652 0.00108 -0.01268 -0.00305 -0.02529 2.19123 A20 1.88299 0.00286 -0.04272 0.00994 -0.03121 1.85178 A21 1.83972 -0.00089 0.00582 -0.00890 -0.00711 1.83261 A22 1.82862 -0.00289 0.04313 -0.00881 0.03502 1.86363 A23 2.05301 -0.00178 -0.02139 -0.01347 -0.04260 2.01041 A24 1.94119 -0.00055 0.01686 -0.00138 0.01781 1.95901 A25 1.92968 0.00171 0.01705 0.01030 0.02847 1.95814 A26 1.76486 0.00116 0.00400 -0.00160 0.00555 1.77041 A27 1.86823 -0.00062 0.00080 0.00168 0.00507 1.87331 A28 1.89573 0.00008 -0.02025 0.00456 -0.01654 1.87919 A29 2.02702 0.00222 -0.01814 0.00361 -0.01606 2.01096 A30 1.90945 -0.00035 -0.00684 -0.00050 -0.00727 1.90218 A31 1.95876 -0.00139 -0.01252 -0.01076 -0.02284 1.93593 A32 1.86825 -0.00013 0.03110 0.00944 0.04135 1.90961 A33 1.84833 -0.00070 0.00201 -0.00193 -0.00081 1.84751 A34 1.84085 0.00024 0.00958 0.00073 0.00976 1.85061 D1 -0.00458 0.00003 -0.00087 0.00009 -0.00083 -0.00541 D2 3.12503 0.00011 -0.00191 0.00203 0.00028 3.12530 D3 -3.13871 -0.00004 -0.00104 -0.00134 -0.00250 -3.14122 D4 -0.00911 0.00005 -0.00208 0.00060 -0.00140 -0.01051 D5 0.01868 -0.00005 0.00559 -0.00179 0.00364 0.02231 D6 -3.12549 -0.00001 0.00528 -0.00084 0.00441 -3.12108 D7 -3.13036 0.00001 0.00573 -0.00036 0.00529 -3.12506 D8 0.00866 0.00005 0.00542 0.00059 0.00607 0.01473 D9 -0.02472 0.00008 -0.00987 0.00384 -0.00571 -0.03043 D10 3.06524 0.00019 -0.01109 0.00334 -0.00742 3.05782 D11 3.12882 0.00000 -0.00878 0.00191 -0.00675 3.12207 D12 -0.06440 0.00011 -0.01000 0.00141 -0.00846 -0.07286 D13 0.03947 -0.00015 0.01569 -0.00594 0.00941 0.04888 D14 -3.10019 -0.00026 -0.00273 -0.00991 -0.01308 -3.11327 D15 -3.04697 -0.00023 0.01743 -0.00548 0.01147 -3.03550 D16 0.09655 -0.00033 -0.00099 -0.00945 -0.01102 0.08552 D17 2.85761 -0.00084 -0.04453 -0.03022 -0.07522 2.78239 D18 -1.30910 0.00029 -0.02163 -0.01559 -0.03785 -1.34695 D19 0.72791 -0.00048 -0.02175 -0.02146 -0.04377 0.68414 D20 -0.33819 -0.00076 -0.04605 -0.03066 -0.07710 -0.41529 D21 1.77829 0.00037 -0.02315 -0.01603 -0.03973 1.73856 D22 -2.46789 -0.00039 -0.02327 -0.02190 -0.04565 -2.51354 D23 -0.02594 0.00012 -0.01119 0.00436 -0.00665 -0.03259 D24 3.11838 0.00005 -0.00992 0.00396 -0.00598 3.11240 D25 3.11390 0.00021 0.00557 0.00794 0.01409 3.12799 D26 -0.02496 0.00014 0.00684 0.00753 0.01476 -0.01021 D27 0.28833 0.00055 0.09337 0.07556 0.16775 0.45608 D28 2.31111 0.00045 0.09723 0.06314 0.15923 2.47035 D29 -1.86441 0.00134 0.09413 0.07494 0.17041 -1.69401 D30 -2.85141 0.00045 0.07556 0.07174 0.14598 -2.70542 D31 -0.82862 0.00035 0.07942 0.05933 0.13747 -0.69115 D32 1.27904 0.00124 0.07631 0.07112 0.14864 1.42768 D33 -0.00350 -0.00001 0.00038 -0.00041 0.00002 -0.00348 D34 3.14068 -0.00005 0.00069 -0.00136 -0.00076 3.13992 D35 3.13538 0.00005 -0.00087 -0.00001 -0.00063 3.13474 D36 -0.00363 0.00001 -0.00057 -0.00096 -0.00142 -0.00505 D37 -1.80195 0.00382 0.04937 0.07551 0.12500 -1.67695 D38 0.14448 0.00135 0.08323 0.06568 0.14825 0.29273 D39 -0.39459 -0.00160 -0.13627 -0.10774 -0.24181 -0.63641 D40 -2.51138 -0.00079 -0.14875 -0.09745 -0.24494 -2.75631 D41 1.78891 -0.00115 -0.12839 -0.10239 -0.23080 1.55811 D42 0.21397 0.00003 0.00717 0.00487 0.01106 0.22504 D43 -1.92430 -0.00092 0.00387 -0.00425 -0.00057 -1.92487 D44 2.40102 -0.00082 -0.02080 -0.00829 -0.02992 2.37110 D45 2.19865 0.00164 -0.02021 0.00865 -0.01232 2.18632 D46 0.06037 0.00070 -0.02351 -0.00048 -0.02396 0.03641 D47 -1.89749 0.00080 -0.04818 -0.00452 -0.05331 -1.95080 Item Value Threshold Converged? Maximum Force 0.009733 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.292855 0.001800 NO RMS Displacement 0.067403 0.001200 NO Predicted change in Energy=-1.577386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.562544 1.614739 -0.159123 2 6 0 -3.170966 1.595236 -0.155969 3 6 0 -2.428373 2.794309 -0.068339 4 6 0 -3.107720 4.011148 -0.021251 5 6 0 -4.518095 4.024367 -0.001729 6 6 0 -5.243207 2.838645 -0.067771 7 1 0 -5.120380 0.683342 -0.226777 8 1 0 -2.649446 0.640532 -0.211757 9 1 0 -5.051951 4.973527 0.062682 10 1 0 -6.330534 2.860570 -0.050393 11 8 0 -1.129337 5.381704 -0.523720 12 16 0 0.000191 4.164482 -0.436093 13 8 0 0.861990 4.492658 0.695545 14 6 0 -2.436792 5.338983 0.036374 15 1 0 -2.961283 6.100172 -0.572320 16 1 0 -2.365342 5.726587 1.070120 17 6 0 -0.950760 2.666851 0.038565 18 1 0 -0.688002 2.376988 1.075150 19 1 0 -0.578756 1.857801 -0.606565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391718 0.000000 3 C 2.440146 1.413117 0.000000 4 C 2.806830 2.420492 1.394427 0.000000 5 C 2.415172 2.781946 2.425782 1.410573 0.000000 6 C 1.403422 2.418270 2.815184 2.436644 1.391433 7 H 1.087777 2.153318 3.424644 3.894526 3.402329 8 H 2.147509 1.089291 2.169839 3.406958 3.871215 9 H 3.401496 3.872824 3.413110 2.171003 1.090897 10 H 2.165573 3.405156 3.902765 3.422165 2.154467 11 O 5.109781 4.317503 2.930781 2.458637 3.687617 12 S 5.234162 4.090933 2.812568 3.139222 4.541279 13 O 6.199875 5.038340 3.780793 4.062542 5.445256 14 C 4.292672 3.819902 2.546841 1.488829 2.462010 15 H 4.780573 4.528992 3.386255 2.165443 2.656729 16 H 4.821413 4.384106 3.146159 2.164473 2.946313 17 C 3.767095 2.472957 1.486948 2.542280 3.817113 18 H 4.137212 2.879566 2.123820 3.118911 4.306174 19 H 4.016199 2.644151 2.141919 3.372707 4.536324 6 7 8 9 10 6 C 0.000000 7 H 2.164648 0.000000 8 H 3.402945 2.471350 0.000000 9 H 2.147399 4.300484 4.962076 0.000000 10 H 1.087687 2.497180 4.301746 2.472276 0.000000 11 O 4.857877 6.171807 4.988664 3.987151 5.799362 12 S 5.420953 6.195353 4.414649 5.140765 6.475108 13 O 6.371173 7.151945 5.290771 5.967114 7.412998 14 C 3.760120 5.380138 4.709802 2.640702 4.616415 15 H 4.012395 5.841503 5.480413 2.458343 4.703114 16 H 4.232861 5.891222 5.252797 2.966462 5.019198 17 C 4.297200 4.624981 2.655968 4.705433 5.383996 18 H 4.719035 4.920307 2.918676 5.177949 5.773981 19 H 4.796818 4.706373 2.434210 5.492278 5.864966 11 12 13 14 15 11 O 0.000000 12 S 1.662871 0.000000 13 O 2.498479 1.459795 0.000000 14 C 1.423014 2.746190 3.468824 0.000000 15 H 1.968396 3.540590 4.336935 1.106801 0.000000 16 H 2.046211 3.210077 3.475422 1.106333 1.786706 17 C 2.778215 1.836438 2.655420 3.057545 4.025305 18 H 3.432124 2.439795 2.650026 3.593151 4.663053 19 H 3.567617 2.384327 3.273180 3.998036 4.865729 16 17 18 19 16 H 0.000000 17 C 3.525213 0.000000 18 H 3.746105 1.107958 0.000000 19 H 4.579374 1.099610 1.763421 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 3.035642 -0.925703 0.052599 2 6 0 1.758876 -1.479236 0.071257 3 6 0 0.610982 -0.659545 -0.014451 4 6 0 0.768965 0.724261 -0.081893 5 6 0 2.065242 1.278924 -0.123467 6 6 0 3.191621 0.464538 -0.059178 7 1 0 3.909761 -1.569721 0.119055 8 1 0 1.645733 -2.560269 0.142834 9 1 0 2.191806 2.359471 -0.203811 10 1 0 4.186441 0.902952 -0.093650 11 8 0 -1.578762 1.234588 0.440259 12 16 0 -2.153571 -0.324613 0.380015 13 8 0 -3.087979 -0.368549 -0.740678 14 6 0 -0.362022 1.690767 -0.139752 15 1 0 -0.164156 2.603262 0.454563 16 1 0 -0.588818 2.007123 -1.175346 17 6 0 -0.704794 -1.347208 -0.097319 18 1 0 -0.847377 -1.729740 -1.127324 19 1 0 -0.729385 -2.228375 0.560010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3926286 0.6800485 0.5533088 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 340.0037468058 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006322 -0.001322 0.000047 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737843497927E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-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 0.001132935 0.001195489 -0.000020313 2 6 -0.001730312 -0.000665782 -0.000426261 3 6 0.002679625 -0.006400707 0.000782428 4 6 -0.007668958 -0.000077769 0.000853719 5 6 -0.001860221 -0.001638216 -0.001593476 6 6 0.001124179 -0.000181075 -0.000049236 7 1 -0.000553608 -0.000288940 0.000084791 8 1 0.000243389 0.000277773 0.000099238 9 1 0.000718107 -0.000106047 -0.000141714 10 1 -0.000283219 -0.000332865 -0.000039923 11 8 -0.005403800 -0.000022026 -0.008829613 12 16 0.001723493 0.001137913 0.000721576 13 8 0.002070123 -0.004585988 0.003511196 14 6 0.008067366 0.005536223 0.004398800 15 1 -0.002322572 0.002470537 -0.002405074 16 1 0.000753811 -0.001027263 0.003399795 17 6 -0.002195047 0.008320421 -0.000806966 18 1 0.001431304 -0.000018650 0.001891275 19 1 0.002073406 -0.003593028 -0.001430240 ------------------------------------------------------------------- Cartesian Forces: Max 0.008829613 RMS 0.003022218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007839068 RMS 0.001765740 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.23D-03 DEPred=-1.58D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 2.5104D+00 1.8771D+00 Trust test= 1.42D+00 RLast= 6.26D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.01803 0.01862 0.01947 0.02018 Eigenvalues --- 0.02042 0.02121 0.02153 0.02205 0.02291 Eigenvalues --- 0.03821 0.04516 0.05791 0.06915 0.07905 Eigenvalues --- 0.08235 0.09813 0.12030 0.12631 0.12904 Eigenvalues --- 0.15943 0.16000 0.16002 0.16037 0.17498 Eigenvalues --- 0.21308 0.22000 0.22142 0.22707 0.24384 Eigenvalues --- 0.24676 0.33652 0.33684 0.33694 0.33747 Eigenvalues --- 0.36276 0.37003 0.37254 0.37333 0.39386 Eigenvalues --- 0.39634 0.41108 0.41749 0.43692 0.44585 Eigenvalues --- 0.46475 0.48538 0.51214 0.54847 0.61162 Eigenvalues --- 1.00098 RFO step: Lambda=-2.01687467D-03 EMin= 2.26105695D-03 Quartic linear search produced a step of 0.90185. Iteration 1 RMS(Cart)= 0.07501473 RMS(Int)= 0.02012554 Iteration 2 RMS(Cart)= 0.02193369 RMS(Int)= 0.00375315 Iteration 3 RMS(Cart)= 0.00052512 RMS(Int)= 0.00372577 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00372577 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00372577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62997 -0.00086 0.00066 -0.00120 0.00034 2.63031 R2 2.65208 -0.00056 0.00236 -0.00208 0.00164 2.65372 R3 2.05560 0.00053 -0.00172 0.00085 -0.00086 2.05474 R4 2.67040 0.00031 0.00076 -0.00210 -0.00179 2.66862 R5 2.05846 -0.00013 -0.00055 -0.00075 -0.00130 2.05716 R6 2.63508 0.00462 -0.00683 0.00528 -0.00242 2.63266 R7 2.80992 0.00014 0.01385 0.00007 0.01697 2.82690 R8 2.66560 0.00055 0.00087 -0.00253 -0.00254 2.66306 R9 2.81348 0.00784 -0.01036 0.01142 -0.00168 2.81180 R10 2.62943 -0.00025 -0.00012 -0.00049 -0.00015 2.62928 R11 2.06150 -0.00045 -0.00032 -0.00119 -0.00152 2.05998 R12 2.05543 0.00028 -0.00126 0.00043 -0.00082 2.05461 R13 3.14237 0.00427 0.02293 0.00887 0.03070 3.17307 R14 2.68911 0.00121 0.00439 0.00290 0.00296 2.69207 R15 2.75861 0.00291 -0.00297 0.00372 0.00075 2.75937 R16 3.47037 -0.00240 -0.03931 -0.00790 -0.04344 3.42692 R17 2.09155 0.00412 -0.01325 0.00592 -0.00733 2.08422 R18 2.09067 0.00287 -0.00700 0.00294 -0.00406 2.08661 R19 2.09374 0.00211 -0.01085 0.00309 -0.00776 2.08598 R20 2.07796 0.00418 -0.00483 0.00913 0.00430 2.08226 A1 2.09097 0.00067 0.00048 0.00165 0.00277 2.09374 A2 2.09545 0.00000 -0.00264 0.00090 -0.00206 2.09338 A3 2.09676 -0.00068 0.00217 -0.00255 -0.00070 2.09606 A4 2.11028 -0.00009 -0.00200 -0.00189 -0.00509 2.10520 A5 2.08391 0.00041 -0.00337 0.00260 -0.00017 2.08373 A6 2.08895 -0.00032 0.00539 -0.00071 0.00528 2.09422 A7 2.07892 -0.00024 0.00078 0.00083 0.00144 2.08037 A8 2.04196 0.00110 -0.00359 0.00563 0.00736 2.04932 A9 2.16097 -0.00084 0.00273 -0.00637 -0.00877 2.15219 A10 2.08951 -0.00105 0.00322 -0.00016 0.00562 2.09513 A11 2.16523 -0.00227 -0.01419 -0.01413 -0.03945 2.12579 A12 2.02827 0.00332 0.01081 0.01445 0.03362 2.06189 A13 2.10879 0.00001 -0.00272 -0.00135 -0.00613 2.10265 A14 2.09241 -0.00059 0.00362 -0.00264 0.00200 2.09441 A15 2.08199 0.00058 -0.00089 0.00399 0.00413 2.08612 A16 2.08690 0.00071 -0.00006 0.00140 0.00155 2.08846 A17 2.09840 -0.00070 0.00183 -0.00242 -0.00070 2.09770 A18 2.09788 0.00000 -0.00176 0.00102 -0.00086 2.09703 A19 2.19123 -0.00082 -0.02281 -0.01701 -0.06036 2.13087 A20 1.85178 0.00421 -0.02815 0.02256 -0.00170 1.85007 A21 1.83261 -0.00007 -0.00641 -0.00869 -0.02458 1.80803 A22 1.86363 -0.00560 0.03158 -0.01941 0.01180 1.87544 A23 2.01041 0.00043 -0.03842 -0.01074 -0.06643 1.94397 A24 1.95901 -0.00080 0.01607 -0.00567 0.01531 1.97432 A25 1.95814 -0.00101 0.02567 -0.00046 0.02771 1.98586 A26 1.77041 -0.00001 0.00501 0.00058 0.01288 1.78328 A27 1.87331 0.00041 0.00458 0.00855 0.01817 1.89148 A28 1.87919 0.00119 -0.01491 0.00945 -0.00717 1.87202 A29 2.01096 0.00315 -0.01448 0.00735 -0.01002 2.00094 A30 1.90218 0.00039 -0.00655 0.00030 -0.00654 1.89565 A31 1.93593 -0.00099 -0.02060 -0.00294 -0.02209 1.91384 A32 1.90961 -0.00189 0.03729 -0.00295 0.03550 1.94510 A33 1.84751 -0.00082 -0.00073 0.00187 0.00070 1.84821 A34 1.85061 -0.00015 0.00880 -0.00463 0.00343 1.85404 D1 -0.00541 0.00010 -0.00075 0.00171 0.00099 -0.00442 D2 3.12530 0.00019 0.00025 0.00203 0.00269 3.12800 D3 -3.14122 0.00002 -0.00226 0.00114 -0.00131 3.14065 D4 -0.01051 0.00011 -0.00126 0.00145 0.00039 -0.01012 D5 0.02231 -0.00012 0.00328 -0.00432 -0.00134 0.02097 D6 -3.12108 -0.00010 0.00398 -0.00436 -0.00049 -3.12157 D7 -3.12506 -0.00004 0.00477 -0.00373 0.00096 -3.12411 D8 0.01473 -0.00001 0.00547 -0.00377 0.00181 0.01653 D9 -0.03043 0.00015 -0.00515 0.00659 0.00202 -0.02841 D10 3.05782 0.00046 -0.00669 0.00810 0.00226 3.06009 D11 3.12207 0.00006 -0.00609 0.00625 0.00034 3.12241 D12 -0.07286 0.00037 -0.00763 0.00777 0.00058 -0.07227 D13 0.04888 -0.00037 0.00849 -0.01207 -0.00437 0.04451 D14 -3.11327 -0.00004 -0.01180 -0.00215 -0.01407 -3.12734 D15 -3.03550 -0.00077 0.01034 -0.01410 -0.00518 -3.04068 D16 0.08552 -0.00044 -0.00994 -0.00419 -0.01488 0.07065 D17 2.78239 -0.00027 -0.06784 -0.02620 -0.09432 2.68808 D18 -1.34695 -0.00019 -0.03413 -0.02455 -0.05988 -1.40683 D19 0.68414 -0.00070 -0.03947 -0.03167 -0.07189 0.61226 D20 -0.41529 0.00008 -0.06953 -0.02434 -0.09369 -0.50898 D21 1.73856 0.00016 -0.03583 -0.02269 -0.05926 1.67930 D22 -2.51354 -0.00035 -0.04117 -0.02982 -0.07126 -2.58480 D23 -0.03259 0.00032 -0.00600 0.00964 0.00419 -0.02840 D24 3.11240 0.00025 -0.00540 0.01001 0.00476 3.11716 D25 3.12799 0.00008 0.01271 0.00080 0.01437 -3.14082 D26 -0.01021 0.00001 0.01331 0.00117 0.01494 0.00473 D27 0.45608 0.00053 0.15128 0.06392 0.21111 0.66719 D28 2.47035 0.00023 0.14360 0.05336 0.19384 2.66419 D29 -1.69401 0.00047 0.15368 0.06121 0.21704 -1.47696 D30 -2.70542 0.00080 0.13165 0.07338 0.20131 -2.50411 D31 -0.69115 0.00050 0.12397 0.06282 0.18404 -0.50711 D32 1.42768 0.00074 0.13405 0.07067 0.20724 1.63492 D33 -0.00348 -0.00005 0.00002 -0.00126 -0.00125 -0.00473 D34 3.13992 -0.00007 -0.00069 -0.00121 -0.00210 3.13782 D35 3.13474 0.00003 -0.00057 -0.00165 -0.00182 3.13293 D36 -0.00505 0.00000 -0.00128 -0.00160 -0.00267 -0.00772 D37 -1.67695 0.00576 0.11273 0.08384 0.19482 -1.48213 D38 0.29273 0.00120 0.13370 0.06771 0.19697 0.48970 D39 -0.63641 -0.00115 -0.21808 -0.10031 -0.31354 -0.94995 D40 -2.75631 -0.00039 -0.22089 -0.08813 -0.30644 -3.06275 D41 1.55811 -0.00184 -0.20815 -0.10182 -0.31070 1.24740 D42 0.22504 -0.00008 0.00998 -0.00455 0.00358 0.22861 D43 -1.92487 -0.00139 -0.00052 -0.00797 -0.00869 -1.93356 D44 2.37110 0.00008 -0.02699 -0.00219 -0.03019 2.34091 D45 2.18632 0.00231 -0.01111 0.00897 -0.00433 2.18199 D46 0.03641 0.00100 -0.02161 0.00556 -0.01659 0.01982 D47 -1.95080 0.00247 -0.04808 0.01133 -0.03810 -1.98890 Item Value Threshold Converged? Maximum Force 0.007839 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.410779 0.001800 NO RMS Displacement 0.089313 0.001200 NO Predicted change in Energy=-1.936214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.561127 1.615520 -0.186314 2 6 0 -3.169769 1.596987 -0.152157 3 6 0 -2.436817 2.799405 -0.046339 4 6 0 -3.121858 4.011963 -0.010618 5 6 0 -4.530929 4.026923 -0.025551 6 6 0 -5.248345 2.837779 -0.109902 7 1 0 -5.114438 0.683159 -0.268870 8 1 0 -2.646892 0.643341 -0.199178 9 1 0 -5.066524 4.974994 0.025462 10 1 0 -6.335429 2.855195 -0.117489 11 8 0 -1.213981 5.307703 -0.696208 12 16 0 -0.028704 4.134234 -0.502525 13 8 0 0.818335 4.594828 0.594080 14 6 0 -2.407242 5.313778 0.081942 15 1 0 -2.971367 6.150135 -0.363827 16 1 0 -2.147967 5.606959 1.114436 17 6 0 -0.951283 2.690678 0.092117 18 1 0 -0.711259 2.464171 1.145479 19 1 0 -0.585712 1.834888 -0.497911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391900 0.000000 3 C 2.435954 1.412171 0.000000 4 C 2.800948 2.419595 1.393145 0.000000 5 C 2.416945 2.788077 2.427455 1.409230 0.000000 6 C 1.404287 2.421120 2.812508 2.431155 1.391354 7 H 1.087320 2.151846 3.420186 3.888188 3.403005 8 H 2.146997 1.088602 2.171660 3.407164 3.876645 9 H 3.403872 3.878164 3.413752 2.170359 1.090093 10 H 2.165567 3.406712 3.899660 3.417100 2.153513 11 O 5.009551 4.229718 2.865173 2.406028 3.618332 12 S 5.194879 4.052983 2.790857 3.134410 4.528692 13 O 6.198702 5.044690 3.772227 4.028710 5.414895 14 C 4.288158 3.801419 2.517817 1.487939 2.485477 15 H 4.808491 4.562381 3.407922 2.172368 2.656068 16 H 4.842198 4.327610 3.051752 2.181334 3.078083 17 C 3.776833 2.485460 1.495929 2.543176 3.822730 18 H 4.161174 2.912068 2.123761 3.089207 4.289916 19 H 3.993637 2.617918 2.135603 3.377743 4.537938 6 7 8 9 10 6 C 0.000000 7 H 2.164621 0.000000 8 H 3.404568 2.468852 0.000000 9 H 2.149203 4.302182 4.966720 0.000000 10 H 1.087250 2.496292 4.301660 2.474692 0.000000 11 O 4.766589 6.064865 4.904748 3.933649 5.707797 12 S 5.392550 6.150545 4.374158 5.134714 6.446625 13 O 6.355109 7.158466 5.315196 5.924476 7.396553 14 C 3.773492 5.375371 4.685024 2.681370 4.638432 15 H 4.027507 5.872784 5.518802 2.433555 4.715318 16 H 4.333556 5.912469 5.158683 3.178557 5.159911 17 C 4.304322 4.635980 2.674235 4.707202 5.390735 18 H 4.722362 4.955842 2.978288 5.150437 5.777480 19 H 4.785027 4.678493 2.399476 5.496532 5.851922 11 12 13 14 15 11 O 0.000000 12 S 1.679115 0.000000 13 O 2.510646 1.460193 0.000000 14 C 1.424580 2.718524 3.344178 0.000000 15 H 1.977011 3.569644 4.206947 1.102923 0.000000 16 H 2.059203 3.045449 3.177125 1.104185 1.777158 17 C 2.745776 1.813451 2.647508 3.000096 4.031930 18 H 3.424940 2.443544 2.680186 3.482489 4.579565 19 H 3.534755 2.365855 3.283453 3.969494 4.932614 16 17 18 19 16 H 0.000000 17 C 3.313892 0.000000 18 H 3.455749 1.103851 0.000000 19 H 4.389627 1.101886 1.764225 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 3.021353 -0.918154 0.081889 2 6 0 1.746247 -1.475818 0.059495 3 6 0 0.603835 -0.654149 -0.058750 4 6 0 0.764393 0.728412 -0.118758 5 6 0 2.057180 1.289324 -0.115676 6 6 0 3.180085 0.473483 -0.018971 7 1 0 3.893340 -1.561102 0.174204 8 1 0 1.634646 -2.556672 0.125483 9 1 0 2.182658 2.369907 -0.185674 10 1 0 4.175170 0.911567 -0.020617 11 8 0 -1.495739 1.193825 0.562539 12 16 0 -2.132852 -0.350847 0.396702 13 8 0 -3.094051 -0.274220 -0.699833 14 6 0 -0.399683 1.649017 -0.225425 15 1 0 -0.203736 2.646362 0.202765 16 1 0 -0.754119 1.800608 -1.260132 17 6 0 -0.723220 -1.333284 -0.183263 18 1 0 -0.858211 -1.653451 -1.231003 19 1 0 -0.726950 -2.253485 0.422847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4195186 0.6859439 0.5615422 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 340.8915290923 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005538 -0.001927 0.000412 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762235511768E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 0.000480044 0.001761845 -0.000086881 2 6 -0.001468291 -0.000158176 -0.000718185 3 6 0.005965188 -0.009507294 0.001408323 4 6 -0.009500811 0.001029515 0.004305500 5 6 -0.000485661 -0.001258479 -0.001728383 6 6 0.001129001 -0.001172550 -0.000134198 7 1 -0.000812122 -0.000471135 0.000148850 8 1 0.000488277 0.000224906 0.000163089 9 1 0.000721501 0.000117336 -0.000078941 10 1 -0.000534232 -0.000419459 -0.000120299 11 8 -0.000566488 -0.000777447 -0.007379135 12 16 0.002461262 0.009714110 -0.003897840 13 8 0.002407898 -0.003753322 0.004662264 14 6 0.008339034 0.006016550 0.001751762 15 1 -0.002885811 0.003386870 -0.002627225 16 1 0.000174439 -0.002032251 0.003760974 17 6 -0.011508883 0.000955554 -0.002474693 18 1 0.002511225 0.000454794 0.003394201 19 1 0.003084430 -0.004111369 -0.000349183 ------------------------------------------------------------------- Cartesian Forces: Max 0.011508883 RMS 0.003755835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009376724 RMS 0.002132224 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.44D-03 DEPred=-1.94D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-01 DXNew= 3.1569D+00 2.4545D+00 Trust test= 1.26D+00 RLast= 8.18D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.01810 0.01906 0.01959 0.02019 Eigenvalues --- 0.02053 0.02121 0.02153 0.02205 0.02293 Eigenvalues --- 0.03843 0.04574 0.05907 0.07291 0.07851 Eigenvalues --- 0.08299 0.09425 0.11955 0.12564 0.12789 Eigenvalues --- 0.15716 0.16000 0.16002 0.16031 0.16432 Eigenvalues --- 0.20611 0.20884 0.22001 0.22674 0.24227 Eigenvalues --- 0.24701 0.33652 0.33684 0.33696 0.33745 Eigenvalues --- 0.35755 0.36996 0.37237 0.37351 0.39342 Eigenvalues --- 0.39619 0.40941 0.41747 0.43442 0.44048 Eigenvalues --- 0.45233 0.48512 0.50090 0.54686 0.60194 Eigenvalues --- 1.01409 RFO step: Lambda=-1.69440355D-03 EMin= 2.68206891D-03 Quartic linear search produced a step of 0.32014. Iteration 1 RMS(Cart)= 0.04456794 RMS(Int)= 0.00272398 Iteration 2 RMS(Cart)= 0.00262669 RMS(Int)= 0.00147408 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00147406 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63031 -0.00021 0.00011 0.00011 0.00055 2.63086 R2 2.65372 -0.00096 0.00052 -0.00236 -0.00132 2.65240 R3 2.05474 0.00081 -0.00028 0.00161 0.00133 2.05607 R4 2.66862 -0.00004 -0.00057 -0.00272 -0.00347 2.66515 R5 2.05716 0.00003 -0.00042 -0.00036 -0.00077 2.05639 R6 2.63266 0.00688 -0.00078 0.01075 0.00974 2.64241 R7 2.82690 -0.00278 0.00543 -0.00517 0.00145 2.82834 R8 2.66306 -0.00028 -0.00081 -0.00460 -0.00574 2.65732 R9 2.81180 0.00938 -0.00054 0.01647 0.01495 2.82675 R10 2.62928 0.00067 -0.00005 0.00115 0.00128 2.63056 R11 2.05998 -0.00026 -0.00049 -0.00101 -0.00149 2.05848 R12 2.05461 0.00053 -0.00026 0.00094 0.00068 2.05528 R13 3.17307 0.00085 0.00983 0.00670 0.01602 3.18909 R14 2.69207 0.00334 0.00095 0.00609 0.00541 2.69748 R15 2.75937 0.00371 0.00024 0.00508 0.00532 2.76469 R16 3.42692 0.00655 -0.01391 0.00993 -0.00261 3.42431 R17 2.08422 0.00511 -0.00235 0.00876 0.00642 2.09064 R18 2.08661 0.00302 -0.00130 0.00408 0.00278 2.08939 R19 2.08598 0.00369 -0.00248 0.00684 0.00436 2.09034 R20 2.08226 0.00440 0.00138 0.00843 0.00981 2.09207 A1 2.09374 0.00070 0.00089 0.00149 0.00262 2.09636 A2 2.09338 0.00013 -0.00066 0.00113 0.00035 2.09373 A3 2.09606 -0.00082 -0.00022 -0.00262 -0.00297 2.09309 A4 2.10520 -0.00012 -0.00163 -0.00176 -0.00386 2.10134 A5 2.08373 0.00062 -0.00006 0.00331 0.00349 2.08722 A6 2.09422 -0.00050 0.00169 -0.00154 0.00038 2.09460 A7 2.08037 -0.00015 0.00046 0.00083 0.00123 2.08159 A8 2.04932 0.00209 0.00236 0.00810 0.01242 2.06174 A9 2.15219 -0.00191 -0.00281 -0.00870 -0.01342 2.13878 A10 2.09513 -0.00152 0.00180 -0.00121 0.00148 2.09661 A11 2.12579 -0.00132 -0.01263 -0.01006 -0.02692 2.09887 A12 2.06189 0.00286 0.01076 0.01189 0.02579 2.08768 A13 2.10265 0.00024 -0.00196 -0.00062 -0.00336 2.09929 A14 2.09441 -0.00082 0.00064 -0.00334 -0.00231 2.09210 A15 2.08612 0.00058 0.00132 0.00395 0.00567 2.09178 A16 2.08846 0.00087 0.00050 0.00178 0.00236 2.09082 A17 2.09770 -0.00088 -0.00022 -0.00257 -0.00283 2.09487 A18 2.09703 0.00001 -0.00027 0.00079 0.00047 2.09750 A19 2.13087 -0.00244 -0.01932 -0.01917 -0.04627 2.08460 A20 1.85007 0.00359 -0.00054 0.02030 0.02099 1.87107 A21 1.80803 0.00099 -0.00787 -0.00663 -0.01874 1.78930 A22 1.87544 -0.00616 0.00378 -0.03097 -0.02767 1.84777 A23 1.94397 0.00205 -0.02127 -0.00184 -0.03019 1.91378 A24 1.97432 -0.00047 0.00490 -0.00894 -0.00204 1.97228 A25 1.98586 -0.00314 0.00887 -0.00840 0.00153 1.98739 A26 1.78328 -0.00082 0.00412 0.00606 0.01296 1.79625 A27 1.89148 0.00098 0.00582 0.00422 0.01188 1.90336 A28 1.87202 0.00172 -0.00230 0.01119 0.00821 1.88023 A29 2.00094 0.00295 -0.00321 0.01048 0.00630 2.00724 A30 1.89565 0.00083 -0.00209 0.00199 -0.00022 1.89542 A31 1.91384 0.00004 -0.00707 0.00699 0.00051 1.91435 A32 1.94510 -0.00316 0.01136 -0.01701 -0.00548 1.93963 A33 1.84821 -0.00040 0.00023 0.00429 0.00477 1.85298 A34 1.85404 -0.00051 0.00110 -0.00772 -0.00679 1.84724 D1 -0.00442 0.00014 0.00032 0.00250 0.00289 -0.00153 D2 3.12800 0.00015 0.00086 0.00315 0.00412 3.13211 D3 3.14065 0.00009 -0.00042 0.00187 0.00144 -3.14109 D4 -0.01012 0.00011 0.00013 0.00252 0.00267 -0.00745 D5 0.02097 -0.00012 -0.00043 -0.00545 -0.00592 0.01505 D6 -3.12157 -0.00015 -0.00016 -0.00619 -0.00645 -3.12803 D7 -3.12411 -0.00007 0.00031 -0.00481 -0.00447 -3.12858 D8 0.01653 -0.00010 0.00058 -0.00555 -0.00500 0.01154 D9 -0.02841 0.00011 0.00065 0.00738 0.00806 -0.02035 D10 3.06009 0.00043 0.00072 0.01169 0.01256 3.07265 D11 3.12241 0.00008 0.00011 0.00670 0.00681 3.12923 D12 -0.07227 0.00041 0.00019 0.01101 0.01131 -0.06096 D13 0.04451 -0.00035 -0.00140 -0.01415 -0.01575 0.02876 D14 -3.12734 0.00045 -0.00450 0.01059 0.00602 -3.12132 D15 -3.04068 -0.00083 -0.00166 -0.01928 -0.02131 -3.06199 D16 0.07065 -0.00003 -0.00476 0.00545 0.00046 0.07111 D17 2.68808 0.00068 -0.03019 -0.01453 -0.04437 2.64370 D18 -1.40683 -0.00066 -0.01917 -0.02773 -0.04716 -1.45399 D19 0.61226 -0.00078 -0.02301 -0.03202 -0.05511 0.55715 D20 -0.50898 0.00109 -0.02999 -0.00968 -0.03920 -0.54818 D21 1.67930 -0.00025 -0.01897 -0.02289 -0.04198 1.63732 D22 -2.58480 -0.00037 -0.02281 -0.02718 -0.04993 -2.63473 D23 -0.02840 0.00035 0.00134 0.01133 0.01289 -0.01550 D24 3.11716 0.00036 0.00152 0.01269 0.01440 3.13155 D25 -3.14082 -0.00036 0.00460 -0.01214 -0.00784 3.13452 D26 0.00473 -0.00034 0.00478 -0.01078 -0.00633 -0.00160 D27 0.66719 0.00023 0.06758 0.02409 0.09001 0.75720 D28 2.66419 0.00023 0.06206 0.02491 0.08569 2.74988 D29 -1.47696 -0.00031 0.06948 0.02623 0.09638 -1.38059 D30 -2.50411 0.00095 0.06445 0.04816 0.11127 -2.39284 D31 -0.50711 0.00095 0.05892 0.04898 0.10695 -0.40016 D32 1.63492 0.00041 0.06634 0.05030 0.11764 1.75256 D33 -0.00473 -0.00007 -0.00040 -0.00132 -0.00185 -0.00658 D34 3.13782 -0.00004 -0.00067 -0.00057 -0.00132 3.13650 D35 3.13293 -0.00009 -0.00058 -0.00269 -0.00337 3.12955 D36 -0.00772 -0.00006 -0.00085 -0.00194 -0.00284 -0.01056 D37 -1.48213 0.00548 0.06237 0.06717 0.12865 -1.35348 D38 0.48970 0.00044 0.06306 0.03788 0.09801 0.58771 D39 -0.94995 0.00026 -0.10038 -0.04824 -0.14682 -1.09677 D40 -3.06275 0.00030 -0.09810 -0.04035 -0.13725 3.08319 D41 1.24740 -0.00162 -0.09947 -0.05720 -0.15719 1.09021 D42 0.22861 -0.00050 0.00114 -0.00989 -0.00956 0.21905 D43 -1.93356 -0.00135 -0.00278 -0.00688 -0.00969 -1.94325 D44 2.34091 0.00106 -0.00967 0.00831 -0.00161 2.33929 D45 2.18199 0.00156 -0.00139 -0.00209 -0.00439 2.17760 D46 0.01982 0.00071 -0.00531 0.00093 -0.00452 0.01530 D47 -1.98890 0.00312 -0.01220 0.01611 0.00356 -1.98534 Item Value Threshold Converged? Maximum Force 0.009377 0.000450 NO RMS Force 0.002132 0.000300 NO Maximum Displacement 0.223513 0.001800 NO RMS Displacement 0.045317 0.001200 NO Predicted change in Energy=-1.271394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.562803 1.614837 -0.197449 2 6 0 -3.171637 1.594481 -0.148011 3 6 0 -2.443986 2.797089 -0.032678 4 6 0 -3.134144 4.012560 0.006784 5 6 0 -4.539686 4.027726 -0.033183 6 6 0 -5.252010 2.835743 -0.130783 7 1 0 -5.117084 0.682782 -0.286008 8 1 0 -2.646305 0.642482 -0.191434 9 1 0 -5.073332 4.976497 0.007265 10 1 0 -6.339226 2.849107 -0.156792 11 8 0 -1.264663 5.274235 -0.783501 12 16 0 -0.042673 4.136038 -0.540152 13 8 0 0.783232 4.617886 0.567141 14 6 0 -2.383394 5.302816 0.102624 15 1 0 -2.965668 6.169936 -0.262071 16 1 0 -2.029689 5.539908 1.122994 17 6 0 -0.956279 2.711079 0.106691 18 1 0 -0.711438 2.529659 1.170047 19 1 0 -0.580522 1.827780 -0.444856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392193 0.000000 3 C 2.431924 1.410335 0.000000 4 C 2.798546 2.423319 1.398302 0.000000 5 C 2.418585 2.793819 2.430314 1.406192 0.000000 6 C 1.403590 2.422598 2.810004 2.426763 1.392033 7 H 1.088023 2.152905 3.417590 3.886541 3.403815 8 H 2.149063 1.088192 2.169901 3.410969 3.881986 9 H 3.406363 3.883116 3.415389 2.165554 1.089303 10 H 2.163506 3.407020 3.897565 3.413639 2.154708 11 O 4.961087 4.192969 2.844432 2.389839 3.583649 12 S 5.187049 4.050148 2.795821 3.141907 4.526795 13 O 6.179239 5.029256 3.753668 4.003281 5.389076 14 C 4.294305 3.799460 2.510109 1.495851 2.508763 15 H 4.827416 4.581508 3.420654 2.180581 2.668142 16 H 4.854526 4.299522 3.005042 2.190556 3.150162 17 C 3.781701 2.493888 1.496694 2.539081 3.820200 18 H 4.188073 2.943538 2.125979 3.069476 4.283392 19 H 3.995637 2.618477 2.140548 3.390904 4.547990 6 7 8 9 10 6 C 0.000000 7 H 2.162762 0.000000 8 H 3.406431 2.472916 0.000000 9 H 2.152629 4.303941 4.971281 0.000000 10 H 1.087609 2.490641 4.302100 2.480965 0.000000 11 O 4.719240 6.014157 4.869561 3.901272 5.659081 12 S 5.384751 6.143224 4.370977 5.129675 6.438147 13 O 6.331452 7.143293 5.304810 5.894184 7.374420 14 C 3.790763 5.382268 4.676998 2.711336 4.662252 15 H 4.044927 5.893896 5.537123 2.437024 4.734964 16 H 4.389512 5.925281 5.108103 3.290296 5.239310 17 C 4.304096 4.645481 2.687780 4.700227 5.391159 18 H 4.733143 4.994073 3.026348 5.134705 5.790902 19 H 4.789304 4.681522 2.395123 5.504923 5.855661 11 12 13 14 15 11 O 0.000000 12 S 1.687593 0.000000 13 O 2.539469 1.463009 0.000000 14 C 1.427443 2.693234 3.272985 0.000000 15 H 1.991880 3.571830 4.141341 1.106319 0.000000 16 H 2.071369 2.947056 3.011914 1.105656 1.786449 17 C 2.730808 1.812068 2.621799 2.958678 4.017128 18 H 3.413957 2.439770 2.637845 3.409579 4.514878 19 H 3.529983 2.372007 3.266291 3.952968 4.957484 16 17 18 19 16 H 0.000000 17 C 3.191763 0.000000 18 H 3.286578 1.106158 0.000000 19 H 4.282304 1.107075 1.765696 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 3.015792 -0.913256 0.096189 2 6 0 1.743247 -1.476412 0.055138 3 6 0 0.603972 -0.656293 -0.080884 4 6 0 0.764622 0.731058 -0.149424 5 6 0 2.052455 1.294851 -0.117817 6 6 0 3.173520 0.478146 0.000343 7 1 0 3.889862 -1.552665 0.200837 8 1 0 1.631399 -2.556820 0.121246 9 1 0 2.173209 2.375599 -0.180932 10 1 0 4.169061 0.915651 0.019853 11 8 0 -1.451385 1.178822 0.625271 12 16 0 -2.130999 -0.351155 0.412508 13 8 0 -3.076385 -0.253845 -0.699774 14 6 0 -0.430207 1.623235 -0.267638 15 1 0 -0.233936 2.656450 0.075708 16 1 0 -0.845548 1.681574 -1.290655 17 6 0 -0.731544 -1.319492 -0.209935 18 1 0 -0.883071 -1.604711 -1.267893 19 1 0 -0.733967 -2.267442 0.361904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4217803 0.6883406 0.5660736 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 341.2084167110 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000661 -0.000818 -0.000113 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777580428917E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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 -0.000709591 0.001477331 -0.000111952 2 6 -0.000248769 0.000560054 -0.000594943 3 6 0.005344370 -0.006102046 0.001354225 4 6 -0.004170117 0.001389532 0.004075795 5 6 0.000859041 -0.000134349 -0.001215518 6 6 0.000494435 -0.001757200 -0.000096038 7 1 -0.000493720 -0.000343197 0.000113317 8 1 0.000331837 0.000037038 0.000110086 9 1 0.000165640 0.000193063 0.000069706 10 1 -0.000397736 -0.000188289 -0.000106895 11 8 0.001979983 -0.001337587 -0.003579268 12 16 0.001068629 0.009836005 -0.003913870 13 8 0.001526884 -0.001799277 0.002731688 14 6 0.002906800 0.003719249 -0.000182485 15 1 -0.001053104 0.001659751 -0.001417865 16 1 -0.000314145 -0.001868472 0.002095031 17 6 -0.011512821 -0.004194439 -0.002759351 18 1 0.002133001 0.000782432 0.002593090 19 1 0.002089384 -0.001929599 0.000835247 ------------------------------------------------------------------- Cartesian Forces: Max 0.011512821 RMS 0.002879730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007677564 RMS 0.001462017 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.53D-03 DEPred=-1.27D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 4.1279D+00 1.2605D+00 Trust test= 1.21D+00 RLast= 4.20D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00475 0.01815 0.01877 0.01968 0.02018 Eigenvalues --- 0.02070 0.02122 0.02154 0.02206 0.02294 Eigenvalues --- 0.03870 0.04638 0.05468 0.07139 0.07901 Eigenvalues --- 0.08207 0.08883 0.11736 0.12229 0.12654 Eigenvalues --- 0.14748 0.15972 0.16000 0.16014 0.16070 Eigenvalues --- 0.18022 0.20262 0.22001 0.22669 0.23813 Eigenvalues --- 0.24732 0.32564 0.33653 0.33684 0.33698 Eigenvalues --- 0.33772 0.37014 0.37283 0.37361 0.38591 Eigenvalues --- 0.39369 0.39653 0.40974 0.41753 0.44034 Eigenvalues --- 0.44630 0.48518 0.50425 0.54214 0.56408 Eigenvalues --- 1.01919 RFO step: Lambda=-9.81430716D-04 EMin= 4.74915888D-03 Quartic linear search produced a step of 0.53797. Iteration 1 RMS(Cart)= 0.01561178 RMS(Int)= 0.00048731 Iteration 2 RMS(Cart)= 0.00030619 RMS(Int)= 0.00036877 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00036877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 0.00059 0.00030 0.00130 0.00165 2.63251 R2 2.65240 -0.00117 -0.00071 -0.00457 -0.00519 2.64721 R3 2.05607 0.00054 0.00072 0.00163 0.00235 2.05841 R4 2.66515 -0.00032 -0.00187 -0.00208 -0.00398 2.66116 R5 2.05639 0.00012 -0.00042 0.00038 -0.00003 2.05635 R6 2.64241 0.00438 0.00524 0.01042 0.01572 2.65812 R7 2.82834 -0.00368 0.00078 -0.01410 -0.01300 2.81534 R8 2.65732 -0.00048 -0.00309 -0.00224 -0.00538 2.65193 R9 2.82675 0.00428 0.00804 0.01036 0.01820 2.84494 R10 2.63056 0.00109 0.00069 0.00221 0.00294 2.63350 R11 2.05848 0.00009 -0.00080 0.00049 -0.00032 2.05817 R12 2.05528 0.00040 0.00036 0.00117 0.00154 2.05682 R13 3.18909 -0.00182 0.00862 -0.00626 0.00217 3.19126 R14 2.69748 0.00234 0.00291 0.00353 0.00603 2.70351 R15 2.76469 0.00234 0.00286 0.00407 0.00693 2.77162 R16 3.42431 0.00768 -0.00141 0.02453 0.02342 3.44773 R17 2.09064 0.00232 0.00345 0.00706 0.01051 2.10115 R18 2.08939 0.00143 0.00150 0.00428 0.00578 2.09517 R19 2.09034 0.00284 0.00235 0.01000 0.01234 2.10268 R20 2.09207 0.00183 0.00527 0.00304 0.00832 2.10038 A1 2.09636 0.00029 0.00141 -0.00049 0.00095 2.09731 A2 2.09373 0.00011 0.00019 0.00159 0.00176 2.09550 A3 2.09309 -0.00040 -0.00160 -0.00110 -0.00271 2.09037 A4 2.10134 0.00011 -0.00208 0.00216 -0.00002 2.10132 A5 2.08722 0.00027 0.00188 0.00140 0.00332 2.09054 A6 2.09460 -0.00038 0.00020 -0.00356 -0.00331 2.09129 A7 2.08159 -0.00016 0.00066 -0.00068 -0.00005 2.08154 A8 2.06174 0.00157 0.00668 0.00342 0.01042 2.07216 A9 2.13878 -0.00139 -0.00722 -0.00232 -0.00990 2.12887 A10 2.09661 -0.00101 0.00080 -0.00440 -0.00356 2.09305 A11 2.09887 0.00027 -0.01448 0.01240 -0.00318 2.09569 A12 2.08768 0.00075 0.01388 -0.00783 0.00648 2.09416 A13 2.09929 0.00036 -0.00181 0.00344 0.00150 2.10080 A14 2.09210 -0.00043 -0.00124 -0.00250 -0.00368 2.08841 A15 2.09178 0.00007 0.00305 -0.00092 0.00219 2.09397 A16 2.09082 0.00041 0.00127 0.00013 0.00141 2.09223 A17 2.09487 -0.00041 -0.00152 -0.00082 -0.00236 2.09251 A18 2.09750 0.00000 0.00025 0.00069 0.00094 2.09843 A19 2.08460 -0.00151 -0.02489 0.01098 -0.01578 2.06882 A20 1.87107 0.00177 0.01129 0.01419 0.02557 1.89664 A21 1.78930 0.00095 -0.01008 0.00800 -0.00325 1.78605 A22 1.84777 -0.00332 -0.01489 -0.02591 -0.04088 1.80689 A23 1.91378 0.00142 -0.01624 0.02403 0.00602 1.91981 A24 1.97228 0.00035 -0.00110 -0.00843 -0.00906 1.96323 A25 1.98739 -0.00284 0.00082 -0.02133 -0.02024 1.96715 A26 1.79625 -0.00094 0.00697 -0.00540 0.00219 1.79844 A27 1.90336 0.00103 0.00639 0.00055 0.00738 1.91074 A28 1.88023 0.00122 0.00442 0.01228 0.01643 1.89666 A29 2.00724 0.00108 0.00339 0.00988 0.01299 2.02023 A30 1.89542 0.00101 -0.00012 0.00756 0.00743 1.90285 A31 1.91435 0.00072 0.00028 0.01758 0.01770 1.93205 A32 1.93963 -0.00250 -0.00295 -0.03263 -0.03557 1.90406 A33 1.85298 0.00010 0.00256 0.00473 0.00698 1.85996 A34 1.84724 -0.00053 -0.00366 -0.00800 -0.01179 1.83546 D1 -0.00153 0.00011 0.00155 0.00258 0.00418 0.00265 D2 3.13211 0.00009 0.00221 0.00204 0.00427 3.13638 D3 -3.14109 0.00009 0.00077 0.00315 0.00393 -3.13716 D4 -0.00745 0.00007 0.00143 0.00261 0.00402 -0.00343 D5 0.01505 -0.00005 -0.00319 -0.00224 -0.00544 0.00961 D6 -3.12803 -0.00012 -0.00347 -0.00413 -0.00767 -3.13569 D7 -3.12858 -0.00003 -0.00240 -0.00280 -0.00518 -3.13376 D8 0.01154 -0.00009 -0.00269 -0.00469 -0.00741 0.00412 D9 -0.02035 0.00001 0.00434 0.00218 0.00646 -0.01389 D10 3.07265 0.00029 0.00676 0.01141 0.01819 3.09083 D11 3.12923 0.00002 0.00367 0.00271 0.00634 3.13557 D12 -0.06096 0.00031 0.00609 0.01194 0.01807 -0.04289 D13 0.02876 -0.00018 -0.00847 -0.00733 -0.01580 0.01296 D14 -3.12132 0.00045 0.00324 0.01550 0.01853 -3.10279 D15 -3.06199 -0.00057 -0.01146 -0.01716 -0.02853 -3.09052 D16 0.07111 0.00007 0.00025 0.00568 0.00580 0.07691 D17 2.64370 0.00087 -0.02387 0.01670 -0.00692 2.63679 D18 -1.45399 -0.00083 -0.02537 -0.01324 -0.03864 -1.49262 D19 0.55715 -0.00052 -0.02965 -0.00909 -0.03882 0.51833 D20 -0.54818 0.00120 -0.02109 0.02631 0.00546 -0.54272 D21 1.63732 -0.00050 -0.02259 -0.00363 -0.02626 1.61106 D22 -2.63473 -0.00019 -0.02686 0.00052 -0.02645 -2.66118 D23 -0.01550 0.00023 0.00694 0.00768 0.01465 -0.00085 D24 3.13155 0.00021 0.00775 0.00459 0.01240 -3.13923 D25 3.13452 -0.00040 -0.00422 -0.01511 -0.01960 3.11492 D26 -0.00160 -0.00041 -0.00341 -0.01819 -0.02185 -0.02345 D27 0.75720 0.00000 0.04842 -0.04379 0.00429 0.76149 D28 2.74988 -0.00007 0.04610 -0.04031 0.00545 2.75533 D29 -1.38059 -0.00040 0.05185 -0.04754 0.00446 -1.37612 D30 -2.39284 0.00062 0.05986 -0.02105 0.03859 -2.35425 D31 -0.40016 0.00055 0.05754 -0.01758 0.03975 -0.36040 D32 1.75256 0.00022 0.06329 -0.02480 0.03877 1.79133 D33 -0.00658 -0.00010 -0.00099 -0.00283 -0.00393 -0.01050 D34 3.13650 -0.00004 -0.00071 -0.00094 -0.00169 3.13481 D35 3.12955 -0.00008 -0.00181 0.00025 -0.00169 3.12787 D36 -0.01056 -0.00002 -0.00153 0.00214 0.00055 -0.01001 D37 -1.35348 0.00262 0.06921 -0.00844 0.06066 -1.29281 D38 0.58771 -0.00002 0.05272 -0.02868 0.02299 0.61070 D39 -1.09677 0.00087 -0.07898 0.05989 -0.01872 -1.11549 D40 3.08319 0.00030 -0.07383 0.06121 -0.01226 3.07093 D41 1.09021 -0.00105 -0.08457 0.04967 -0.03511 1.05510 D42 0.21905 -0.00062 -0.00514 -0.01103 -0.01655 0.20250 D43 -1.94325 -0.00077 -0.00521 -0.00214 -0.00739 -1.95064 D44 2.33929 0.00104 -0.00087 0.02087 0.01987 2.35917 D45 2.17760 0.00052 -0.00236 -0.00148 -0.00408 2.17352 D46 0.01530 0.00037 -0.00243 0.00741 0.00508 0.02037 D47 -1.98534 0.00218 0.00191 0.03042 0.03234 -1.95300 Item Value Threshold Converged? Maximum Force 0.007678 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.066008 0.001800 NO RMS Displacement 0.015644 0.001200 NO Predicted change in Energy=-7.496181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566625 1.613732 -0.197760 2 6 0 -3.174782 1.590095 -0.144446 3 6 0 -2.445863 2.788971 -0.024125 4 6 0 -3.137998 4.012548 0.024697 5 6 0 -4.540176 4.026351 -0.030760 6 6 0 -5.252883 2.833355 -0.135121 7 1 0 -5.125180 0.682816 -0.286697 8 1 0 -2.648313 0.638783 -0.188715 9 1 0 -5.071608 4.976355 0.005140 10 1 0 -6.340619 2.846213 -0.171612 11 8 0 -1.272331 5.282190 -0.808093 12 16 0 -0.043562 4.151749 -0.554967 13 8 0 0.766606 4.586855 0.587598 14 6 0 -2.375272 5.308168 0.102713 15 1 0 -2.973357 6.175726 -0.252133 16 1 0 -2.005510 5.526299 1.124937 17 6 0 -0.962648 2.716233 0.095590 18 1 0 -0.691993 2.564589 1.164155 19 1 0 -0.569194 1.821612 -0.433774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.430836 1.408227 0.000000 4 C 2.800854 2.428630 1.406618 0.000000 5 C 2.418537 2.795098 2.432550 1.403342 0.000000 6 C 1.400841 2.421630 2.809564 2.426680 1.393586 7 H 1.089265 2.155793 3.418124 3.890112 3.403963 8 H 2.151865 1.088174 2.165960 3.415791 3.883261 9 H 3.406378 3.884209 3.417607 2.160590 1.089135 10 H 2.160266 3.406038 3.897968 3.414038 2.157351 11 O 4.968145 4.206105 2.864948 2.405461 3.586111 12 S 5.198772 4.066342 2.812474 3.151337 4.528803 13 O 6.156265 5.005097 3.731829 3.986555 5.372008 14 C 4.305946 3.811086 2.523376 1.505480 2.519461 15 H 4.832520 4.591316 3.435163 2.187025 2.669033 16 H 4.859734 4.297934 3.001203 2.187350 3.163861 17 C 3.780240 2.493861 1.489816 2.533300 3.811966 18 H 4.215650 2.970912 2.130356 3.062334 4.286383 19 H 4.009785 2.631806 2.150694 3.407221 4.559824 6 7 8 9 10 6 C 0.000000 7 H 2.159653 0.000000 8 H 3.406289 2.479195 0.000000 9 H 2.155222 4.303779 4.972370 0.000000 10 H 1.088424 2.484114 4.301879 2.485787 0.000000 11 O 4.721703 6.022503 4.882436 3.897356 5.659209 12 S 5.389941 6.158596 4.388599 5.125908 6.442384 13 O 6.311207 7.121731 5.277462 5.880111 7.356554 14 C 3.802882 5.395138 4.686431 2.718428 4.675517 15 H 4.047391 5.899457 5.546838 2.430501 4.736095 16 H 4.402854 5.931642 5.101636 3.310187 5.258999 17 C 4.298030 4.648397 2.690371 4.690403 5.386174 18 H 4.749955 5.029829 3.060421 5.132343 5.811244 19 H 4.801017 4.698457 2.404554 5.515141 5.867528 11 12 13 14 15 11 O 0.000000 12 S 1.688740 0.000000 13 O 2.566848 1.466678 0.000000 14 C 1.430636 2.684533 3.259878 0.000000 15 H 2.000247 3.573778 4.149335 1.111881 0.000000 16 H 2.081765 2.925868 2.975889 1.108714 1.804108 17 C 2.738008 1.824459 2.594536 2.951895 4.016461 18 H 3.407625 2.427946 2.559197 3.389293 4.500089 19 H 3.551073 2.391760 3.236376 3.963055 4.977078 16 17 18 19 16 H 0.000000 17 C 3.169162 0.000000 18 H 3.240152 1.112690 0.000000 19 H 4.268171 1.111476 1.766485 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 3.018446 -0.909926 0.102016 2 6 0 1.747381 -1.478311 0.057758 3 6 0 0.607512 -0.664298 -0.087790 4 6 0 0.765091 0.730981 -0.171104 5 6 0 2.049509 1.294425 -0.124521 6 6 0 3.172225 0.479067 0.005025 7 1 0 3.896714 -1.545028 0.210589 8 1 0 1.635563 -2.558393 0.128771 9 1 0 2.166371 2.375458 -0.187166 10 1 0 4.167794 0.917969 0.034580 11 8 0 -1.452281 1.188703 0.641298 12 16 0 -2.138831 -0.338762 0.423715 13 8 0 -3.049989 -0.284756 -0.724336 14 6 0 -0.443962 1.621790 -0.276552 15 1 0 -0.235082 2.662945 0.053060 16 1 0 -0.865413 1.651815 -1.301601 17 6 0 -0.728108 -1.315311 -0.196659 18 1 0 -0.913303 -1.587710 -1.259477 19 1 0 -0.741758 -2.278933 0.357079 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4040754 0.6881127 0.5666165 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 341.0151172061 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002661 0.000313 -0.000583 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785354645712E-01 A.U. after 16 cycles NFock= 15 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 -0.001111017 0.000146343 -0.000052705 2 6 0.000791474 0.000779541 -0.000137004 3 6 0.001432104 0.000632545 0.000402799 4 6 0.002326792 0.000496307 0.000138802 5 6 0.001358496 0.000813835 -0.000147330 6 6 -0.000470920 -0.000939398 0.000019310 7 1 0.000135659 -0.000088636 0.000011611 8 1 -0.000015100 -0.000181080 0.000000119 9 1 -0.000372607 0.000097388 0.000058913 10 1 -0.000039086 0.000194459 -0.000024242 11 8 0.001038120 -0.002900787 0.000308877 12 16 -0.001156003 0.005906459 -0.000494048 13 8 0.000452411 0.000009601 -0.000389473 14 6 -0.001587114 -0.000015633 0.000112046 15 1 0.001284189 -0.000634476 0.000012403 16 1 -0.000355371 -0.000829573 -0.000283113 17 6 -0.004396652 -0.004789682 -0.001326318 18 1 0.000515146 0.000473344 0.000519146 19 1 0.000169481 0.000829445 0.001270207 ------------------------------------------------------------------- Cartesian Forces: Max 0.005906459 RMS 0.001412341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003598384 RMS 0.000715730 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 Update second derivatives using D2CorX and points 14 15 16 DE= -7.77D-04 DEPred=-7.50D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.1279D+00 5.0322D-01 Trust test= 1.04D+00 RLast= 1.68D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.01812 0.01898 0.01970 0.02018 Eigenvalues --- 0.02077 0.02123 0.02154 0.02206 0.02296 Eigenvalues --- 0.03775 0.04653 0.05145 0.07107 0.08008 Eigenvalues --- 0.08236 0.09024 0.11351 0.12244 0.12698 Eigenvalues --- 0.14907 0.15991 0.16000 0.16029 0.16229 Eigenvalues --- 0.18106 0.20232 0.22002 0.22675 0.23828 Eigenvalues --- 0.24740 0.33557 0.33653 0.33685 0.33704 Eigenvalues --- 0.34162 0.37041 0.37292 0.37323 0.38643 Eigenvalues --- 0.39453 0.40122 0.41313 0.41767 0.44067 Eigenvalues --- 0.44654 0.48536 0.51473 0.54183 0.56477 Eigenvalues --- 1.02973 RFO step: Lambda=-1.49837699D-04 EMin= 4.67062047D-03 Quartic linear search produced a step of 0.09072. Iteration 1 RMS(Cart)= 0.01092961 RMS(Int)= 0.00011287 Iteration 2 RMS(Cart)= 0.00012208 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00084 0.00015 0.00186 0.00201 2.63452 R2 2.64721 -0.00034 -0.00047 -0.00074 -0.00121 2.64600 R3 2.05841 0.00001 0.00021 0.00005 0.00026 2.05867 R4 2.66116 -0.00025 -0.00036 -0.00062 -0.00098 2.66019 R5 2.05635 0.00015 0.00000 0.00031 0.00030 2.05665 R6 2.65812 -0.00088 0.00143 -0.00036 0.00107 2.65919 R7 2.81534 -0.00210 -0.00118 -0.00326 -0.00441 2.81093 R8 2.65193 -0.00033 -0.00049 -0.00054 -0.00104 2.65090 R9 2.84494 -0.00232 0.00165 -0.00458 -0.00295 2.84200 R10 2.63350 0.00070 0.00027 0.00165 0.00192 2.63542 R11 2.05817 0.00027 -0.00003 0.00067 0.00065 2.05881 R12 2.05682 0.00004 0.00014 0.00009 0.00023 2.05705 R13 3.19126 -0.00360 0.00020 -0.00101 -0.00083 3.19043 R14 2.70351 -0.00101 0.00055 -0.00264 -0.00213 2.70138 R15 2.77162 -0.00005 0.00063 -0.00019 0.00044 2.77206 R16 3.44773 0.00346 0.00212 0.00164 0.00380 3.45153 R17 2.10115 -0.00119 0.00095 -0.00278 -0.00183 2.09932 R18 2.09517 -0.00054 0.00052 -0.00102 -0.00049 2.09468 R19 2.10268 0.00056 0.00112 0.00193 0.00305 2.10573 R20 2.10038 -0.00121 0.00075 -0.00239 -0.00164 2.09875 A1 2.09731 -0.00027 0.00009 -0.00019 -0.00010 2.09721 A2 2.09550 -0.00003 0.00016 -0.00097 -0.00081 2.09469 A3 2.09037 0.00030 -0.00025 0.00116 0.00091 2.09128 A4 2.10132 0.00024 0.00000 0.00084 0.00084 2.10216 A5 2.09054 -0.00022 0.00030 -0.00121 -0.00090 2.08964 A6 2.09129 -0.00002 -0.00030 0.00036 0.00006 2.09136 A7 2.08154 -0.00006 0.00000 -0.00104 -0.00105 2.08049 A8 2.07216 0.00033 0.00095 0.00308 0.00404 2.07620 A9 2.12887 -0.00028 -0.00090 -0.00192 -0.00284 2.12603 A10 2.09305 0.00018 -0.00032 0.00097 0.00065 2.09369 A11 2.09569 0.00094 -0.00029 -0.00173 -0.00211 2.09358 A12 2.09416 -0.00112 0.00059 0.00072 0.00134 2.09550 A13 2.10080 0.00021 0.00014 0.00016 0.00028 2.10108 A14 2.08841 0.00017 -0.00033 0.00176 0.00143 2.08985 A15 2.09397 -0.00039 0.00020 -0.00191 -0.00171 2.09226 A16 2.09223 -0.00031 0.00013 -0.00075 -0.00062 2.09161 A17 2.09251 0.00035 -0.00021 0.00157 0.00136 2.09387 A18 2.09843 -0.00004 0.00008 -0.00083 -0.00074 2.09769 A19 2.06882 0.00027 -0.00143 -0.00779 -0.00940 2.05942 A20 1.89664 0.00007 0.00232 0.00406 0.00639 1.90303 A21 1.78605 -0.00007 -0.00029 -0.00357 -0.00395 1.78210 A22 1.80689 0.00068 -0.00371 0.00210 -0.00160 1.80529 A23 1.91981 -0.00014 0.00055 -0.01042 -0.01001 1.90979 A24 1.96323 0.00055 -0.00082 0.00659 0.00580 1.96903 A25 1.96715 -0.00050 -0.00184 -0.00178 -0.00360 1.96355 A26 1.79844 -0.00068 0.00020 -0.00256 -0.00229 1.79616 A27 1.91074 0.00054 0.00067 0.00436 0.00503 1.91577 A28 1.89666 0.00023 0.00149 0.00391 0.00538 1.90204 A29 2.02023 -0.00097 0.00118 -0.00274 -0.00160 2.01864 A30 1.90285 0.00062 0.00067 0.00290 0.00355 1.90641 A31 1.93205 0.00072 0.00161 0.00551 0.00709 1.93914 A32 1.90406 -0.00039 -0.00323 -0.00615 -0.00937 1.89469 A33 1.85996 0.00034 0.00063 0.00264 0.00324 1.86320 A34 1.83546 -0.00030 -0.00107 -0.00233 -0.00342 1.83204 D1 0.00265 0.00001 0.00038 0.00108 0.00146 0.00411 D2 3.13638 0.00000 0.00039 0.00068 0.00107 3.13746 D3 -3.13716 0.00001 0.00036 0.00081 0.00117 -3.13599 D4 -0.00343 0.00000 0.00036 0.00041 0.00078 -0.00265 D5 0.00961 0.00001 -0.00049 0.00018 -0.00031 0.00930 D6 -3.13569 -0.00001 -0.00070 -0.00099 -0.00169 -3.13738 D7 -3.13376 0.00001 -0.00047 0.00045 -0.00002 -3.13378 D8 0.00412 -0.00002 -0.00067 -0.00073 -0.00140 0.00273 D9 -0.01389 -0.00003 0.00059 -0.00082 -0.00023 -0.01412 D10 3.09083 0.00003 0.00165 0.00281 0.00448 3.09531 D11 3.13557 -0.00001 0.00058 -0.00041 0.00016 3.13573 D12 -0.04289 0.00004 0.00164 0.00321 0.00487 -0.03802 D13 0.01296 0.00001 -0.00143 -0.00069 -0.00213 0.01083 D14 -3.10279 0.00004 0.00168 0.00119 0.00285 -3.09994 D15 -3.09052 -0.00005 -0.00259 -0.00454 -0.00713 -3.09765 D16 0.07691 -0.00003 0.00053 -0.00267 -0.00215 0.07477 D17 2.63679 0.00024 -0.00063 -0.00879 -0.00940 2.62738 D18 -1.49262 -0.00048 -0.00351 -0.01663 -0.02016 -1.51278 D19 0.51833 -0.00008 -0.00352 -0.01468 -0.01822 0.50011 D20 -0.54272 0.00030 0.00050 -0.00504 -0.00453 -0.54725 D21 1.61106 -0.00042 -0.00238 -0.01288 -0.01528 1.59578 D22 -2.66118 -0.00002 -0.00240 -0.01093 -0.01334 -2.67452 D23 -0.00085 0.00001 0.00133 0.00194 0.00328 0.00244 D24 -3.13923 -0.00003 0.00113 -0.00034 0.00079 -3.13844 D25 3.11492 0.00002 -0.00178 0.00003 -0.00175 3.11317 D26 -0.02345 -0.00003 -0.00198 -0.00225 -0.00425 -0.02770 D27 0.76149 0.00033 0.00039 0.01896 0.01933 0.78081 D28 2.75533 -0.00027 0.00049 0.01324 0.01370 2.76903 D29 -1.37612 0.00008 0.00040 0.02216 0.02257 -1.35356 D30 -2.35425 0.00034 0.00350 0.02084 0.02432 -2.32993 D31 -0.36040 -0.00027 0.00361 0.01512 0.01869 -0.34171 D32 1.79133 0.00009 0.00352 0.02404 0.02756 1.81888 D33 -0.01050 -0.00003 -0.00036 -0.00170 -0.00206 -0.01256 D34 3.13481 0.00000 -0.00015 -0.00053 -0.00069 3.13413 D35 3.12787 0.00002 -0.00015 0.00060 0.00044 3.12831 D36 -0.01001 0.00004 0.00005 0.00177 0.00182 -0.00819 D37 -1.29281 -0.00044 0.00550 0.01767 0.02317 -1.26964 D38 0.61070 0.00031 0.00209 0.01988 0.02189 0.63258 D39 -1.11549 -0.00040 -0.00170 -0.02843 -0.03007 -1.14556 D40 3.07093 -0.00059 -0.00111 -0.02971 -0.03081 3.04012 D41 1.05510 -0.00074 -0.00318 -0.03475 -0.03796 1.01715 D42 0.20250 -0.00020 -0.00150 -0.00295 -0.00447 0.19804 D43 -1.95064 -0.00001 -0.00067 0.00015 -0.00053 -1.95118 D44 2.35917 0.00035 0.00180 0.00441 0.00621 2.36537 D45 2.17352 0.00008 -0.00037 0.00090 0.00052 2.17404 D46 0.02037 0.00027 0.00046 0.00400 0.00445 0.02483 D47 -1.95300 0.00063 0.00293 0.00826 0.01119 -1.94181 Item Value Threshold Converged? Maximum Force 0.003598 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.039326 0.001800 NO RMS Displacement 0.010968 0.001200 NO Predicted change in Energy=-8.029747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.568634 1.614503 -0.201178 2 6 0 -3.175893 1.589768 -0.144108 3 6 0 -2.445727 2.786846 -0.019581 4 6 0 -3.137663 4.011180 0.029416 5 6 0 -4.538998 4.026864 -0.032585 6 6 0 -5.253699 2.834129 -0.139842 7 1 0 -5.126958 0.683502 -0.292318 8 1 0 -2.650767 0.637535 -0.188485 9 1 0 -5.070927 4.977004 0.002673 10 1 0 -6.341367 2.849525 -0.180716 11 8 0 -1.289289 5.272139 -0.824166 12 16 0 -0.050920 4.154759 -0.562895 13 8 0 0.759874 4.596929 0.576812 14 6 0 -2.372500 5.303507 0.108120 15 1 0 -2.967491 6.177833 -0.231974 16 1 0 -1.984699 5.505573 1.126674 17 6 0 -0.964519 2.718018 0.098242 18 1 0 -0.687397 2.583757 1.169153 19 1 0 -0.563734 1.819272 -0.416617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394129 0.000000 3 C 2.431892 1.407709 0.000000 4 C 2.800877 2.427923 1.407184 0.000000 5 C 2.418426 2.794625 2.433022 1.402794 0.000000 6 C 1.400201 2.421927 2.810943 2.427284 1.394603 7 H 1.089402 2.156372 3.418690 3.890277 3.404589 8 H 2.152403 1.088335 2.165666 3.415556 3.882946 9 H 3.405917 3.884079 3.418912 2.161260 1.089476 10 H 2.160620 3.407133 3.899474 3.414281 2.157916 11 O 4.951819 4.193043 2.856814 2.394808 3.569023 12 S 5.195524 4.064482 2.810957 3.146335 4.521110 13 O 6.155739 5.005297 3.729338 3.979137 5.364176 14 C 4.304348 3.808007 2.520962 1.503921 2.518597 15 H 4.836175 4.593637 3.437462 2.188989 2.671341 16 H 4.855958 4.285716 2.986289 2.183233 3.170947 17 C 3.781142 2.494365 1.487480 2.529734 3.808818 18 H 4.228624 2.984172 2.132149 3.056197 4.285040 19 H 4.015914 2.636343 2.153076 3.410061 4.563296 6 7 8 9 10 6 C 0.000000 7 H 2.159747 0.000000 8 H 3.406265 2.478793 0.000000 9 H 2.155373 4.303989 4.972394 0.000000 10 H 1.088544 2.485740 4.302730 2.484717 0.000000 11 O 4.704119 6.005510 4.872090 3.882210 5.639732 12 S 5.384417 6.155404 4.389790 5.118244 6.435792 13 O 6.307465 7.122154 5.281567 5.871314 7.352202 14 C 3.802712 5.393685 4.683663 2.720153 4.675185 15 H 4.051616 5.903780 5.549514 2.433411 4.739546 16 H 4.407611 5.927875 5.086362 3.326795 5.267296 17 C 4.297351 4.649483 2.693335 4.687722 5.385685 18 H 4.756813 5.045451 3.079900 5.128708 5.818948 19 H 4.806486 4.704087 2.409202 5.519227 5.873509 11 12 13 14 15 11 O 0.000000 12 S 1.688300 0.000000 13 O 2.572492 1.466912 0.000000 14 C 1.429506 2.675746 3.245102 0.000000 15 H 1.996832 3.564930 4.128758 1.110912 0.000000 16 H 2.084194 2.901524 2.942900 1.108454 1.806582 17 C 2.734930 1.826469 2.594776 2.944021 4.011391 18 H 3.400440 2.423456 2.549180 3.370816 4.481001 19 H 3.551735 2.395595 3.233298 3.960666 4.980884 16 17 18 19 16 H 0.000000 17 C 3.141480 0.000000 18 H 3.197156 1.114304 0.000000 19 H 4.241427 1.110610 1.764766 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 3.018088 -0.906373 0.105451 2 6 0 1.747343 -1.477708 0.056679 3 6 0 0.606241 -0.667339 -0.094431 4 6 0 0.761801 0.728690 -0.178539 5 6 0 2.043982 1.295207 -0.124652 6 6 0 3.169242 0.482311 0.009167 7 1 0 3.896805 -1.540517 0.217320 8 1 0 1.638307 -2.558197 0.128289 9 1 0 2.160050 2.376679 -0.187131 10 1 0 4.163196 0.924798 0.043662 11 8 0 -1.437585 1.183625 0.652630 12 16 0 -2.136102 -0.336721 0.426838 13 8 0 -3.049699 -0.278050 -0.719343 14 6 0 -0.449131 1.614044 -0.286086 15 1 0 -0.247167 2.660241 0.028252 16 1 0 -0.880030 1.621283 -1.307333 17 6 0 -0.728232 -1.315520 -0.202322 18 1 0 -0.924964 -1.575314 -1.267910 19 1 0 -0.746294 -2.285909 0.337559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4082842 0.6892820 0.5681178 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 341.1876781470 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000366 -0.000078 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786352774669E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.000445474 0.000024666 -0.000011136 2 6 0.000381957 0.000486611 -0.000041993 3 6 0.000298865 0.000439012 -0.000079626 4 6 0.000741420 -0.000136311 0.000050679 5 6 0.000746365 0.000372196 0.000172078 6 6 -0.000189213 -0.000373313 -0.000057445 7 1 0.000177062 0.000008262 0.000007085 8 1 -0.000052847 -0.000093868 -0.000013999 9 1 -0.000161534 -0.000010340 -0.000010039 10 1 0.000072069 0.000141369 0.000003685 11 8 0.003097355 -0.002336805 0.000442234 12 16 -0.000617234 0.004840558 -0.001689840 13 8 0.000016375 0.000223927 -0.000440791 14 6 -0.002025719 0.000221420 0.000284356 15 1 0.000649557 -0.000406697 0.000336680 16 1 -0.000279062 -0.000157136 -0.000224696 17 6 -0.002277004 -0.004223347 0.000298377 18 1 -0.000049033 0.000186918 0.000110895 19 1 -0.000083904 0.000792877 0.000863496 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840558 RMS 0.001141190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003569890 RMS 0.000554481 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= -9.98D-05 DEPred=-8.03D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.67D-02 DXNew= 4.1279D+00 2.9016D-01 Trust test= 1.24D+00 RLast= 9.67D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00603 0.01785 0.01875 0.01972 0.02015 Eigenvalues --- 0.02081 0.02125 0.02154 0.02208 0.02296 Eigenvalues --- 0.03409 0.04420 0.05280 0.06990 0.07973 Eigenvalues --- 0.08232 0.09077 0.10561 0.12200 0.12752 Eigenvalues --- 0.14862 0.15998 0.16000 0.16027 0.16157 Eigenvalues --- 0.18749 0.20171 0.22002 0.22611 0.23933 Eigenvalues --- 0.24513 0.33486 0.33655 0.33684 0.33703 Eigenvalues --- 0.34308 0.35886 0.37092 0.37333 0.38903 Eigenvalues --- 0.39449 0.40374 0.41073 0.42166 0.43774 Eigenvalues --- 0.45037 0.48083 0.48566 0.53885 0.54550 Eigenvalues --- 0.92351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-4.57321322D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31100 -0.31100 Iteration 1 RMS(Cart)= 0.00351293 RMS(Int)= 0.00002022 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00001085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.00019 0.00063 0.00060 0.00123 2.63575 R2 2.64600 -0.00016 -0.00038 -0.00085 -0.00123 2.64477 R3 2.05867 -0.00010 0.00008 -0.00017 -0.00008 2.05859 R4 2.66019 -0.00031 -0.00030 -0.00083 -0.00114 2.65905 R5 2.05665 0.00006 0.00009 0.00026 0.00036 2.05701 R6 2.65919 -0.00048 0.00033 0.00014 0.00048 2.65967 R7 2.81093 -0.00073 -0.00137 -0.00300 -0.00436 2.80657 R8 2.65090 -0.00039 -0.00032 -0.00092 -0.00124 2.64966 R9 2.84200 -0.00085 -0.00092 -0.00035 -0.00127 2.84072 R10 2.63542 0.00018 0.00060 0.00070 0.00130 2.63671 R11 2.05881 0.00007 0.00020 0.00026 0.00046 2.05928 R12 2.05705 -0.00007 0.00007 -0.00015 -0.00008 2.05697 R13 3.19043 -0.00322 -0.00026 -0.00453 -0.00479 3.18563 R14 2.70138 0.00090 -0.00066 0.00259 0.00191 2.70328 R15 2.77206 -0.00027 0.00014 -0.00066 -0.00052 2.77154 R16 3.45153 0.00357 0.00118 0.00985 0.01104 3.46257 R17 2.09932 -0.00077 -0.00057 -0.00073 -0.00130 2.09802 R18 2.09468 -0.00033 -0.00015 0.00023 0.00007 2.09475 R19 2.10573 0.00007 0.00095 0.00201 0.00296 2.10869 R20 2.09875 -0.00107 -0.00051 -0.00288 -0.00339 2.09536 A1 2.09721 -0.00013 -0.00003 -0.00047 -0.00050 2.09671 A2 2.09469 -0.00009 -0.00025 -0.00086 -0.00112 2.09358 A3 2.09128 0.00022 0.00028 0.00133 0.00161 2.09290 A4 2.10216 0.00010 0.00026 0.00114 0.00140 2.10356 A5 2.08964 -0.00015 -0.00028 -0.00100 -0.00128 2.08836 A6 2.09136 0.00004 0.00002 -0.00015 -0.00013 2.09123 A7 2.08049 -0.00002 -0.00033 -0.00086 -0.00119 2.07930 A8 2.07620 0.00002 0.00126 0.00006 0.00132 2.07752 A9 2.12603 0.00000 -0.00088 0.00082 -0.00008 2.12595 A10 2.09369 0.00012 0.00020 0.00003 0.00024 2.09393 A11 2.09358 0.00043 -0.00066 0.00345 0.00277 2.09635 A12 2.09550 -0.00056 0.00042 -0.00350 -0.00307 2.09243 A13 2.10108 0.00007 0.00009 0.00075 0.00084 2.10192 A14 2.08985 0.00012 0.00045 0.00077 0.00122 2.09107 A15 2.09226 -0.00018 -0.00053 -0.00153 -0.00206 2.09020 A16 2.09161 -0.00014 -0.00019 -0.00059 -0.00079 2.09083 A17 2.09387 0.00022 0.00042 0.00140 0.00182 2.09569 A18 2.09769 -0.00008 -0.00023 -0.00081 -0.00104 2.09665 A19 2.05942 0.00062 -0.00292 0.00679 0.00381 2.06323 A20 1.90303 -0.00029 0.00199 -0.00025 0.00175 1.90479 A21 1.78210 -0.00017 -0.00123 -0.00021 -0.00146 1.78064 A22 1.80529 0.00052 -0.00050 -0.00095 -0.00145 1.80384 A23 1.90979 -0.00013 -0.00311 0.00229 -0.00087 1.90893 A24 1.96903 0.00027 0.00180 0.00127 0.00308 1.97211 A25 1.96355 -0.00012 -0.00112 -0.00368 -0.00480 1.95875 A26 1.79616 -0.00005 -0.00071 -0.00084 -0.00153 1.79463 A27 1.91577 0.00014 0.00156 0.00005 0.00161 1.91738 A28 1.90204 -0.00011 0.00167 0.00119 0.00286 1.90489 A29 2.01864 -0.00071 -0.00050 -0.00045 -0.00097 2.01767 A30 1.90641 0.00016 0.00111 0.00206 0.00314 1.90955 A31 1.93914 0.00042 0.00220 0.00519 0.00739 1.94653 A32 1.89469 0.00016 -0.00291 -0.00600 -0.00891 1.88578 A33 1.86320 0.00016 0.00101 0.00095 0.00194 1.86513 A34 1.83204 -0.00016 -0.00106 -0.00218 -0.00326 1.82877 D1 0.00411 -0.00001 0.00045 -0.00014 0.00032 0.00443 D2 3.13746 0.00001 0.00033 -0.00022 0.00011 3.13757 D3 -3.13599 -0.00001 0.00036 0.00015 0.00052 -3.13548 D4 -0.00265 0.00001 0.00024 0.00007 0.00031 -0.00234 D5 0.00930 -0.00001 -0.00010 -0.00027 -0.00037 0.00893 D6 -3.13738 0.00000 -0.00053 -0.00029 -0.00081 -3.13819 D7 -3.13378 -0.00001 -0.00001 -0.00056 -0.00057 -3.13435 D8 0.00273 0.00000 -0.00043 -0.00058 -0.00101 0.00171 D9 -0.01412 0.00002 -0.00007 -0.00019 -0.00026 -0.01438 D10 3.09531 0.00003 0.00139 0.00022 0.00162 3.09693 D11 3.13573 0.00000 0.00005 -0.00010 -0.00005 3.13568 D12 -0.03802 0.00001 0.00151 0.00031 0.00183 -0.03619 D13 0.01083 -0.00001 -0.00066 0.00091 0.00024 0.01107 D14 -3.09994 -0.00002 0.00089 0.00191 0.00279 -3.09715 D15 -3.09765 -0.00002 -0.00222 0.00050 -0.00172 -3.09936 D16 0.07477 -0.00003 -0.00067 0.00150 0.00083 0.07560 D17 2.62738 -0.00004 -0.00292 0.00071 -0.00221 2.62517 D18 -1.51278 -0.00022 -0.00627 -0.00593 -0.01221 -1.52499 D19 0.50011 -0.00007 -0.00566 -0.00441 -0.01007 0.49004 D20 -0.54725 -0.00003 -0.00141 0.00110 -0.00030 -0.54755 D21 1.59578 -0.00020 -0.00475 -0.00554 -0.01030 1.58548 D22 -2.67452 -0.00006 -0.00415 -0.00402 -0.00816 -2.68268 D23 0.00244 -0.00001 0.00102 -0.00133 -0.00030 0.00213 D24 -3.13844 0.00000 0.00025 -0.00029 -0.00004 -3.13848 D25 3.11317 0.00002 -0.00054 -0.00220 -0.00274 3.11043 D26 -0.02770 0.00002 -0.00132 -0.00116 -0.00248 -0.03018 D27 0.78081 -0.00006 0.00601 -0.00903 -0.00303 0.77779 D28 2.76903 -0.00005 0.00426 -0.00792 -0.00367 2.76536 D29 -1.35356 -0.00007 0.00702 -0.00823 -0.00122 -1.35478 D30 -2.32993 -0.00008 0.00756 -0.00810 -0.00054 -2.33047 D31 -0.34171 -0.00006 0.00581 -0.00699 -0.00119 -0.34290 D32 1.81888 -0.00009 0.00857 -0.00730 0.00127 1.82015 D33 -0.01256 0.00002 -0.00064 0.00100 0.00036 -0.01220 D34 3.13413 0.00001 -0.00021 0.00101 0.00080 3.13492 D35 3.12831 0.00001 0.00014 -0.00004 0.00010 3.12841 D36 -0.00819 0.00000 0.00057 -0.00003 0.00054 -0.00765 D37 -1.26964 -0.00054 0.00721 -0.00730 -0.00010 -1.26974 D38 0.63258 -0.00014 0.00681 -0.00853 -0.00175 0.63083 D39 -1.14556 -0.00012 -0.00935 0.01249 0.00316 -1.14240 D40 3.04012 -0.00035 -0.00958 0.01040 0.00082 3.04093 D41 1.01715 -0.00026 -0.01180 0.00944 -0.00237 1.01478 D42 0.19804 0.00011 -0.00139 0.00270 0.00131 0.19935 D43 -1.95118 0.00028 -0.00017 0.00506 0.00489 -1.94629 D44 2.36537 0.00031 0.00193 0.00992 0.01184 2.37721 D45 2.17404 -0.00008 0.00016 0.00204 0.00221 2.17624 D46 0.02483 0.00008 0.00138 0.00441 0.00578 0.03061 D47 -1.94181 0.00011 0.00348 0.00926 0.01274 -1.92907 Item Value Threshold Converged? Maximum Force 0.003570 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.016617 0.001800 NO RMS Displacement 0.003514 0.001200 NO Predicted change in Energy=-4.621592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570164 1.614992 -0.202780 2 6 0 -3.176807 1.589800 -0.145043 3 6 0 -2.445020 2.784971 -0.018521 4 6 0 -3.136510 4.009803 0.031592 5 6 0 -4.537150 4.026561 -0.030991 6 6 0 -5.253999 2.834508 -0.140399 7 1 0 -5.127641 0.683645 -0.295029 8 1 0 -2.653042 0.636652 -0.190437 9 1 0 -5.069692 4.976608 0.005101 10 1 0 -6.341538 2.852825 -0.182352 11 8 0 -1.289993 5.271677 -0.823312 12 16 0 -0.051177 4.157467 -0.567049 13 8 0 0.762432 4.596516 0.571502 14 6 0 -2.374627 5.303368 0.108859 15 1 0 -2.967964 6.177234 -0.233052 16 1 0 -1.988857 5.502551 1.128793 17 6 0 -0.966014 2.715699 0.097588 18 1 0 -0.683657 2.591558 1.169982 19 1 0 -0.559888 1.816205 -0.407824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394780 0.000000 3 C 2.432907 1.407108 0.000000 4 C 2.800966 2.426775 1.407438 0.000000 5 C 2.417905 2.793088 2.432839 1.402138 0.000000 6 C 1.399550 2.421579 2.812057 2.427891 1.395289 7 H 1.089357 2.156239 3.418842 3.890323 3.404921 8 H 2.152361 1.088523 2.165203 3.414847 3.881594 9 H 3.404880 3.882785 3.419464 2.161621 1.089722 10 H 2.161114 3.407659 3.900551 3.414173 2.157865 11 O 4.951356 4.192414 2.857532 2.394330 3.566808 12 S 5.197895 4.067009 2.813381 3.146340 4.519784 13 O 6.158375 5.007134 3.730627 3.979634 5.364086 14 C 4.303676 3.807696 2.522599 1.503246 2.515214 15 H 4.835495 4.593028 3.439033 2.190024 2.669938 16 H 4.852767 4.282932 2.984905 2.179278 3.165034 17 C 3.780432 2.492814 1.485173 2.527866 3.806297 18 H 4.235928 2.991422 2.133623 3.053496 4.283804 19 H 4.020553 2.639807 2.154945 3.412322 4.565774 6 7 8 9 10 6 C 0.000000 7 H 2.160113 0.000000 8 H 3.405591 2.477254 0.000000 9 H 2.154932 4.303832 4.971283 0.000000 10 H 1.088502 2.488289 4.303079 2.482577 0.000000 11 O 4.703138 6.004721 4.872565 3.880652 5.637356 12 S 5.385313 6.157266 4.394050 5.117014 6.435738 13 O 6.309431 7.124213 5.284557 5.871878 7.353581 14 C 3.801077 5.392964 4.684585 2.716784 4.671868 15 H 4.050723 5.903183 5.549689 2.432176 4.736588 16 H 4.403459 5.924618 5.085124 3.321271 5.261747 17 C 4.296226 4.647852 2.692853 4.686196 5.384554 18 H 4.760687 5.053255 3.090449 5.126667 5.823116 19 H 4.810731 4.707418 2.412446 5.522408 5.878171 11 12 13 14 15 11 O 0.000000 12 S 1.685764 0.000000 13 O 2.571731 1.466637 0.000000 14 C 1.430517 2.677379 3.248818 0.000000 15 H 1.996003 3.563518 4.130598 1.110222 0.000000 16 H 2.086248 2.905122 2.949757 1.108493 1.807891 17 C 2.736063 1.832311 2.597998 2.946243 4.012399 18 H 3.394688 2.422680 2.543464 3.367384 4.477012 19 H 3.556118 2.401176 3.230749 3.964915 4.984772 16 17 18 19 16 H 0.000000 17 C 3.142632 0.000000 18 H 3.190474 1.115870 0.000000 19 H 4.241732 1.108815 1.762374 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 3.019342 -0.905121 0.107304 2 6 0 1.748312 -1.477256 0.056782 3 6 0 0.606471 -0.669373 -0.096445 4 6 0 0.761314 0.726980 -0.180737 5 6 0 2.042329 1.294347 -0.125192 6 6 0 3.169303 0.483030 0.010918 7 1 0 3.897421 -1.539849 0.220426 8 1 0 1.640968 -2.558083 0.128705 9 1 0 2.158909 2.376005 -0.187778 10 1 0 4.161912 0.928277 0.047274 11 8 0 -1.437276 1.182749 0.650701 12 16 0 -2.137162 -0.334678 0.428501 13 8 0 -3.051460 -0.279366 -0.716935 14 6 0 -0.447141 1.614718 -0.287069 15 1 0 -0.246838 2.659720 0.029861 16 1 0 -0.874430 1.620640 -1.309882 17 6 0 -0.725670 -1.317147 -0.203802 18 1 0 -0.930525 -1.569109 -1.271377 19 1 0 -0.748498 -2.290891 0.326077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4088934 0.6890163 0.5679646 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 341.1780833288 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000001 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786970361136E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 0.000012669 -0.000124210 0.000024439 2 6 0.000044878 -0.000077239 -0.000031602 3 6 -0.000351635 0.000555138 -0.000372567 4 6 0.000199295 0.000009930 -0.000341930 5 6 -0.000080203 0.000085712 0.000137374 6 6 -0.000058028 0.000077351 -0.000002501 7 1 0.000100467 0.000054439 -0.000015732 8 1 -0.000054848 -0.000035760 -0.000022739 9 1 -0.000017196 -0.000044524 -0.000014789 10 1 0.000083741 0.000036867 0.000020251 11 8 0.002501658 -0.001736688 0.000555546 12 16 -0.001409415 0.003066437 -0.001279436 13 8 0.000039461 0.000145389 -0.000353867 14 6 -0.000945753 -0.000302972 0.000402404 15 1 0.000427402 -0.000285568 0.000360190 16 1 -0.000027714 0.000221008 -0.000364107 17 6 0.000276966 -0.002229146 0.001421839 18 1 -0.000547234 0.000092186 -0.000410974 19 1 -0.000194511 0.000491652 0.000288200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066437 RMS 0.000763332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002742804 RMS 0.000378139 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 15 16 17 18 DE= -6.18D-05 DEPred=-4.62D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 4.1279D+00 1.0993D-01 Trust test= 1.34D+00 RLast= 3.66D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00587 0.01716 0.01893 0.01970 0.02013 Eigenvalues --- 0.02088 0.02125 0.02154 0.02206 0.02296 Eigenvalues --- 0.02794 0.04466 0.05804 0.07481 0.07979 Eigenvalues --- 0.08229 0.09009 0.10972 0.12335 0.13151 Eigenvalues --- 0.14929 0.15869 0.16000 0.16005 0.16081 Eigenvalues --- 0.18211 0.20120 0.22002 0.22604 0.23849 Eigenvalues --- 0.24672 0.32644 0.33664 0.33676 0.33691 Eigenvalues --- 0.33747 0.35042 0.37100 0.37333 0.38862 Eigenvalues --- 0.39426 0.40142 0.40646 0.42099 0.42755 Eigenvalues --- 0.45114 0.45559 0.48541 0.53463 0.55366 Eigenvalues --- 0.83317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.29812606D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48050 -0.43243 -0.04807 Iteration 1 RMS(Cart)= 0.00450215 RMS(Int)= 0.00001425 Iteration 2 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63575 -0.00008 0.00069 0.00006 0.00075 2.63650 R2 2.64477 0.00010 -0.00065 0.00026 -0.00039 2.64438 R3 2.05859 -0.00010 -0.00003 -0.00027 -0.00030 2.05829 R4 2.65905 0.00005 -0.00059 0.00031 -0.00028 2.65876 R5 2.05701 0.00001 0.00019 0.00008 0.00026 2.05727 R6 2.65967 -0.00029 0.00028 -0.00054 -0.00026 2.65941 R7 2.80657 0.00020 -0.00231 0.00078 -0.00152 2.80505 R8 2.64966 0.00003 -0.00065 0.00021 -0.00044 2.64922 R9 2.84072 -0.00031 -0.00075 -0.00104 -0.00179 2.83894 R10 2.63671 -0.00005 0.00072 0.00009 0.00081 2.63753 R11 2.05928 -0.00003 0.00025 -0.00006 0.00019 2.05947 R12 2.05697 -0.00008 -0.00003 -0.00024 -0.00027 2.05670 R13 3.18563 -0.00274 -0.00234 -0.00349 -0.00583 3.17980 R14 2.70328 0.00048 0.00081 0.00086 0.00167 2.70495 R15 2.77154 -0.00021 -0.00023 -0.00046 -0.00069 2.77085 R16 3.46257 0.00179 0.00549 0.00203 0.00751 3.47008 R17 2.09802 -0.00056 -0.00071 -0.00169 -0.00241 2.09561 R18 2.09475 -0.00030 0.00001 -0.00078 -0.00077 2.09398 R19 2.10869 -0.00054 0.00157 -0.00139 0.00018 2.10887 R20 2.09536 -0.00060 -0.00171 -0.00173 -0.00344 2.09191 A1 2.09671 -0.00001 -0.00024 0.00008 -0.00017 2.09654 A2 2.09358 -0.00006 -0.00057 -0.00048 -0.00106 2.09252 A3 2.09290 0.00006 0.00082 0.00040 0.00122 2.09412 A4 2.10356 -0.00006 0.00071 -0.00016 0.00055 2.10411 A5 2.08836 -0.00004 -0.00066 -0.00044 -0.00109 2.08727 A6 2.09123 0.00010 -0.00006 0.00059 0.00053 2.09177 A7 2.07930 0.00006 -0.00062 -0.00007 -0.00069 2.07860 A8 2.07752 -0.00006 0.00083 -0.00021 0.00062 2.07815 A9 2.12595 0.00000 -0.00017 0.00022 0.00004 2.12600 A10 2.09393 0.00006 0.00014 0.00047 0.00061 2.09454 A11 2.09635 -0.00006 0.00123 -0.00105 0.00018 2.09652 A12 2.09243 0.00000 -0.00141 0.00066 -0.00075 2.09168 A13 2.10192 -0.00006 0.00042 -0.00039 0.00003 2.10195 A14 2.09107 0.00007 0.00066 0.00053 0.00118 2.09225 A15 2.09020 -0.00001 -0.00107 -0.00014 -0.00121 2.08898 A16 2.09083 0.00001 -0.00041 0.00005 -0.00035 2.09047 A17 2.09569 0.00004 0.00094 0.00029 0.00123 2.09692 A18 2.09665 -0.00004 -0.00054 -0.00034 -0.00088 2.09578 A19 2.06323 0.00041 0.00138 0.00052 0.00189 2.06512 A20 1.90479 -0.00028 0.00115 0.00002 0.00117 1.90596 A21 1.78064 0.00008 -0.00089 -0.00021 -0.00111 1.77953 A22 1.80384 0.00034 -0.00077 0.00228 0.00151 1.80534 A23 1.90893 0.00000 -0.00090 -0.00191 -0.00281 1.90611 A24 1.97211 0.00002 0.00176 0.00217 0.00393 1.97604 A25 1.95875 0.00036 -0.00248 0.00248 0.00000 1.95875 A26 1.79463 -0.00003 -0.00084 -0.00079 -0.00163 1.79300 A27 1.91738 -0.00016 0.00101 -0.00064 0.00037 1.91775 A28 1.90489 -0.00024 0.00163 -0.00168 -0.00005 1.90484 A29 2.01767 -0.00061 -0.00054 -0.00273 -0.00329 2.01438 A30 1.90955 -0.00007 0.00168 -0.00035 0.00131 1.91086 A31 1.94653 0.00013 0.00389 -0.00005 0.00384 1.95037 A32 1.88578 0.00050 -0.00473 0.00317 -0.00156 1.88422 A33 1.86513 0.00011 0.00109 -0.00036 0.00073 1.86586 A34 1.82877 0.00002 -0.00173 0.00075 -0.00100 1.82777 D1 0.00443 -0.00001 0.00022 -0.00029 -0.00007 0.00436 D2 3.13757 -0.00002 0.00011 -0.00072 -0.00061 3.13696 D3 -3.13548 -0.00001 0.00030 -0.00017 0.00013 -3.13535 D4 -0.00234 -0.00001 0.00019 -0.00060 -0.00041 -0.00275 D5 0.00893 0.00001 -0.00019 0.00084 0.00065 0.00958 D6 -3.13819 0.00002 -0.00047 0.00076 0.00029 -3.13791 D7 -3.13435 0.00001 -0.00027 0.00072 0.00045 -3.13390 D8 0.00171 0.00001 -0.00055 0.00064 0.00008 0.00180 D9 -0.01438 -0.00001 -0.00013 -0.00115 -0.00128 -0.01566 D10 3.09693 -0.00006 0.00100 -0.00316 -0.00216 3.09477 D11 3.13568 -0.00001 -0.00001 -0.00072 -0.00073 3.13495 D12 -0.03619 -0.00006 0.00111 -0.00273 -0.00161 -0.03781 D13 0.01107 0.00003 0.00001 0.00205 0.00207 0.01314 D14 -3.09715 -0.00002 0.00148 -0.00062 0.00085 -3.09630 D15 -3.09936 0.00009 -0.00117 0.00413 0.00296 -3.09640 D16 0.07560 0.00003 0.00030 0.00145 0.00175 0.07734 D17 2.62517 -0.00016 -0.00151 -0.00406 -0.00557 2.61960 D18 -1.52499 0.00000 -0.00684 -0.00211 -0.00896 -1.53395 D19 0.49004 0.00005 -0.00572 -0.00144 -0.00715 0.48288 D20 -0.54755 -0.00021 -0.00036 -0.00613 -0.00649 -0.55404 D21 1.58548 -0.00005 -0.00568 -0.00418 -0.00987 1.57560 D22 -2.68268 0.00000 -0.00456 -0.00351 -0.00807 -2.69075 D23 0.00213 -0.00003 0.00001 -0.00153 -0.00152 0.00061 D24 -3.13848 -0.00002 0.00002 -0.00127 -0.00125 -3.13973 D25 3.11043 0.00002 -0.00140 0.00111 -0.00029 3.11014 D26 -0.03018 0.00003 -0.00140 0.00137 -0.00002 -0.03020 D27 0.77779 0.00005 -0.00053 0.00288 0.00236 0.78014 D28 2.76536 0.00003 -0.00111 0.00197 0.00086 2.76622 D29 -1.35478 0.00002 0.00050 0.00336 0.00386 -1.35092 D30 -2.33047 0.00000 0.00091 0.00021 0.00112 -2.32935 D31 -0.34290 -0.00003 0.00033 -0.00070 -0.00038 -0.34328 D32 1.82015 -0.00004 0.00193 0.00069 0.00262 1.82278 D33 -0.01220 0.00001 0.00007 0.00007 0.00015 -0.01206 D34 3.13492 0.00001 0.00035 0.00015 0.00050 3.13542 D35 3.12841 0.00000 0.00007 -0.00019 -0.00012 3.12829 D36 -0.00765 -0.00001 0.00035 -0.00011 0.00023 -0.00742 D37 -1.26974 -0.00045 0.00107 -0.00377 -0.00270 -1.27244 D38 0.63083 -0.00013 0.00021 -0.00132 -0.00111 0.62972 D39 -1.14240 -0.00032 0.00007 -0.00320 -0.00313 -1.14553 D40 3.04093 -0.00033 -0.00109 -0.00440 -0.00549 3.03544 D41 1.01478 0.00003 -0.00296 -0.00179 -0.00476 1.01002 D42 0.19935 0.00025 0.00042 0.00539 0.00580 0.20515 D43 -1.94629 0.00039 0.00232 0.00528 0.00759 -1.93870 D44 2.37721 0.00008 0.00599 0.00313 0.00911 2.38632 D45 2.17624 0.00009 0.00109 0.00609 0.00718 2.18343 D46 0.03061 0.00023 0.00299 0.00598 0.00897 0.03958 D47 -1.92907 -0.00008 0.00666 0.00383 0.01049 -1.91859 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.022823 0.001800 NO RMS Displacement 0.004505 0.001200 NO Predicted change in Energy=-2.625163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.571027 1.615185 -0.205568 2 6 0 -3.177302 1.589867 -0.147239 3 6 0 -2.444972 2.784267 -0.018276 4 6 0 -3.136481 4.008917 0.032116 5 6 0 -4.536899 4.026416 -0.030037 6 6 0 -5.254577 2.834524 -0.141222 7 1 0 -5.127411 0.683546 -0.299594 8 1 0 -2.654523 0.636069 -0.193684 9 1 0 -5.070157 4.976124 0.007411 10 1 0 -6.341944 2.854418 -0.183237 11 8 0 -1.292338 5.268479 -0.824449 12 16 0 -0.053259 4.158403 -0.571833 13 8 0 0.766894 4.600460 0.560371 14 6 0 -2.375417 5.301779 0.110826 15 1 0 -2.964883 6.177482 -0.228940 16 1 0 -1.987307 5.498359 1.129933 17 6 0 -0.967045 2.714753 0.101083 18 1 0 -0.685340 2.599238 1.174711 19 1 0 -0.557318 1.814355 -0.395746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395175 0.000000 3 C 2.433505 1.406957 0.000000 4 C 2.800780 2.426033 1.407300 0.000000 5 C 2.417852 2.792671 2.432947 1.401906 0.000000 6 C 1.399346 2.421628 2.812744 2.428081 1.395718 7 H 1.089199 2.155820 3.418721 3.889978 3.405311 8 H 2.152161 1.088663 2.165511 3.414583 3.881311 9 H 3.404468 3.882467 3.420014 2.162222 1.089822 10 H 2.161560 3.408129 3.901093 3.413831 2.157600 11 O 4.947664 4.188542 2.854783 2.391874 3.563844 12 S 5.197340 4.066608 2.813355 3.145371 4.518184 13 O 6.163760 5.012091 3.734899 3.983129 5.367339 14 C 4.302532 3.806298 2.521779 1.502300 2.513642 15 H 4.836817 4.593256 3.439272 2.190951 2.671682 16 H 4.851619 4.280602 2.982303 2.178127 3.164264 17 C 3.780446 2.492441 1.484367 2.527067 3.805458 18 H 4.239351 2.996039 2.133953 3.049723 4.280509 19 H 4.023146 2.641300 2.155563 3.413393 4.567715 6 7 8 9 10 6 C 0.000000 7 H 2.160546 0.000000 8 H 3.405325 2.475610 0.000000 9 H 2.154658 4.303923 4.971097 0.000000 10 H 1.088360 2.490243 4.303284 2.481013 0.000000 11 O 4.700029 6.000406 4.869562 3.879353 5.633593 12 S 5.384403 6.155954 4.395044 5.116000 6.434201 13 O 6.314181 7.129137 5.290661 5.875207 7.357799 14 C 3.800057 5.391659 4.683959 2.716316 4.670052 15 H 4.052871 5.904647 5.550209 2.435427 4.738079 16 H 4.403056 5.923362 5.083208 3.322160 5.260960 17 C 4.296043 4.647041 2.693584 4.685947 5.384225 18 H 4.760774 5.057217 3.099068 5.122382 5.822912 19 H 4.813500 4.708899 2.414013 5.524947 5.881224 11 12 13 14 15 11 O 0.000000 12 S 1.682676 0.000000 13 O 2.569905 1.466271 0.000000 14 C 1.431400 2.676892 3.250855 0.000000 15 H 1.994573 3.559748 4.127489 1.108948 0.000000 16 H 2.086968 2.903796 2.952329 1.108085 1.806487 17 C 2.735680 1.836287 2.602573 2.945558 4.011329 18 H 3.389681 2.425065 2.547801 3.360348 4.468823 19 H 3.557389 2.404090 3.229564 3.965379 4.986088 16 17 18 19 16 H 0.000000 17 C 3.138141 0.000000 18 H 3.178368 1.115965 0.000000 19 H 4.236089 1.106993 1.760332 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 3.019765 -0.904338 0.109763 2 6 0 1.748574 -1.476905 0.057264 3 6 0 0.606535 -0.670052 -0.098515 4 6 0 0.761310 0.726229 -0.181794 5 6 0 2.041704 1.294332 -0.125303 6 6 0 3.169397 0.483595 0.012696 7 1 0 3.896960 -1.539680 0.224763 8 1 0 1.642505 -2.557993 0.129261 9 1 0 2.158960 2.375998 -0.188244 10 1 0 4.161130 0.930349 0.050160 11 8 0 -1.434862 1.179801 0.650168 12 16 0 -2.136242 -0.333763 0.429734 13 8 0 -3.056970 -0.277281 -0.710012 14 6 0 -0.446168 1.613508 -0.289667 15 1 0 -0.250524 2.658387 0.026111 16 1 0 -0.873863 1.616933 -1.311879 17 6 0 -0.724318 -1.317822 -0.210617 18 1 0 -0.931155 -1.560759 -1.279999 19 1 0 -0.750273 -2.294470 0.309880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4120480 0.6887905 0.5679262 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 341.1951267006 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000187 -0.000121 0.000024 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787339594721E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 0.000341644 -0.000079422 0.000035222 2 6 -0.000192234 -0.000277910 -0.000034066 3 6 -0.000559908 0.000111838 -0.000424243 4 6 -0.000421454 0.000112037 -0.000149273 5 6 -0.000476986 -0.000217027 0.000021753 6 6 0.000148693 0.000332952 -0.000005465 7 1 -0.000018992 0.000050124 -0.000020377 8 1 -0.000017795 0.000057021 -0.000022971 9 1 0.000108443 -0.000047844 -0.000016954 10 1 0.000032735 -0.000056087 0.000026837 11 8 0.001933308 -0.000985767 0.000525958 12 16 -0.001319959 0.001536594 -0.001186478 13 8 0.000012658 -0.000013168 -0.000110876 14 6 -0.000042662 -0.000395097 0.000210463 15 1 -0.000108047 0.000032218 0.000236293 16 1 0.000102890 0.000308856 -0.000188581 17 6 0.001158466 -0.000614874 0.001772450 18 1 -0.000624662 0.000133624 -0.000515441 19 1 -0.000056136 0.000011929 -0.000154252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933308 RMS 0.000560035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001817905 RMS 0.000259047 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 15 16 17 18 19 DE= -3.69D-05 DEPred=-2.63D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-02 DXNew= 4.1279D+00 1.0008D-01 Trust test= 1.41D+00 RLast= 3.34D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00581 0.01437 0.01877 0.01954 0.02014 Eigenvalues --- 0.02084 0.02125 0.02154 0.02193 0.02296 Eigenvalues --- 0.02339 0.04408 0.05496 0.07381 0.08084 Eigenvalues --- 0.08225 0.09080 0.11591 0.12136 0.12920 Eigenvalues --- 0.14913 0.15989 0.16000 0.16042 0.16417 Eigenvalues --- 0.18017 0.20221 0.22002 0.22713 0.23484 Eigenvalues --- 0.24981 0.33234 0.33657 0.33681 0.33712 Eigenvalues --- 0.33898 0.35290 0.37291 0.37464 0.38637 Eigenvalues --- 0.39127 0.39822 0.40641 0.41822 0.43199 Eigenvalues --- 0.45108 0.45451 0.48551 0.53420 0.58851 Eigenvalues --- 0.75514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-1.26150456D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20535 -1.45467 0.05777 0.19154 Iteration 1 RMS(Cart)= 0.00606830 RMS(Int)= 0.00002588 Iteration 2 RMS(Cart)= 0.00003077 RMS(Int)= 0.00001078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 -0.00027 0.00021 -0.00015 0.00006 2.63656 R2 2.64438 0.00013 0.00007 -0.00013 -0.00005 2.64433 R3 2.05829 -0.00003 -0.00039 0.00015 -0.00023 2.05805 R4 2.65876 0.00008 0.00013 -0.00026 -0.00013 2.65863 R5 2.05727 -0.00006 0.00017 -0.00018 -0.00001 2.05726 R6 2.65941 0.00005 -0.00064 0.00035 -0.00030 2.65911 R7 2.80505 0.00061 0.00010 0.00007 0.00016 2.80520 R8 2.64922 0.00013 -0.00002 -0.00017 -0.00019 2.64903 R9 2.83894 0.00026 -0.00127 -0.00013 -0.00140 2.83754 R10 2.63753 -0.00025 0.00029 -0.00024 0.00005 2.63757 R11 2.05947 -0.00010 -0.00001 -0.00016 -0.00017 2.05930 R12 2.05670 -0.00003 -0.00035 0.00012 -0.00023 2.05647 R13 3.17980 -0.00182 -0.00568 -0.00233 -0.00801 3.17179 R14 2.70495 0.00045 0.00195 0.00033 0.00230 2.70725 R15 2.77085 -0.00008 -0.00079 0.00013 -0.00066 2.77019 R16 3.47008 0.00068 0.00558 0.00189 0.00745 3.47753 R17 2.09561 0.00001 -0.00223 0.00051 -0.00172 2.09389 R18 2.09398 -0.00008 -0.00085 -0.00006 -0.00092 2.09306 R19 2.10887 -0.00067 -0.00111 -0.00100 -0.00211 2.10676 R20 2.09191 0.00004 -0.00299 0.00054 -0.00245 2.08947 A1 2.09654 0.00008 -0.00006 0.00019 0.00013 2.09668 A2 2.09252 0.00001 -0.00084 0.00035 -0.00049 2.09203 A3 2.09412 -0.00008 0.00090 -0.00054 0.00036 2.09448 A4 2.10411 -0.00012 0.00016 -0.00031 -0.00016 2.10395 A5 2.08727 0.00007 -0.00083 0.00051 -0.00031 2.08696 A6 2.09177 0.00005 0.00066 -0.00019 0.00047 2.09224 A7 2.07860 0.00009 -0.00033 0.00016 -0.00017 2.07844 A8 2.07815 -0.00005 -0.00035 0.00057 0.00023 2.07838 A9 2.12600 -0.00004 0.00062 -0.00072 -0.00012 2.12588 A10 2.09454 -0.00004 0.00055 0.00001 0.00056 2.09511 A11 2.09652 -0.00030 -0.00007 -0.00120 -0.00128 2.09524 A12 2.09168 0.00034 -0.00039 0.00113 0.00075 2.09242 A13 2.10195 -0.00010 -0.00023 -0.00024 -0.00047 2.10147 A14 2.09225 -0.00002 0.00085 -0.00031 0.00054 2.09279 A15 2.08898 0.00012 -0.00062 0.00055 -0.00007 2.08892 A16 2.09047 0.00010 -0.00011 0.00019 0.00008 2.09055 A17 2.09692 -0.00010 0.00076 -0.00046 0.00030 2.09722 A18 2.09578 0.00001 -0.00065 0.00027 -0.00038 2.09540 A19 2.06512 0.00026 0.00313 0.00009 0.00326 2.06838 A20 1.90596 -0.00019 -0.00025 0.00116 0.00091 1.90687 A21 1.77953 0.00016 -0.00022 -0.00039 -0.00064 1.77889 A22 1.80534 -0.00006 0.00248 -0.00233 0.00015 1.80549 A23 1.90611 0.00010 -0.00126 -0.00020 -0.00145 1.90467 A24 1.97604 -0.00019 0.00286 -0.00110 0.00177 1.97781 A25 1.95875 0.00037 0.00188 0.00053 0.00241 1.96116 A26 1.79300 0.00012 -0.00114 0.00105 -0.00011 1.79290 A27 1.91775 -0.00025 -0.00091 -0.00024 -0.00113 1.91663 A28 1.90484 -0.00019 -0.00180 -0.00001 -0.00182 1.90302 A29 2.01438 -0.00029 -0.00341 -0.00097 -0.00439 2.00999 A30 1.91086 -0.00015 0.00012 0.00049 0.00063 1.91149 A31 1.95037 -0.00006 0.00143 0.00021 0.00165 1.95202 A32 1.88422 0.00044 0.00213 -0.00007 0.00207 1.88628 A33 1.86586 -0.00001 -0.00023 -0.00074 -0.00094 1.86492 A34 1.82777 0.00013 0.00027 0.00127 0.00154 1.82931 D1 0.00436 -0.00001 -0.00044 0.00003 -0.00041 0.00395 D2 3.13696 -0.00001 -0.00097 0.00074 -0.00023 3.13673 D3 -3.13535 -0.00001 -0.00020 -0.00025 -0.00044 -3.13579 D4 -0.00275 -0.00001 -0.00072 0.00046 -0.00027 -0.00301 D5 0.00958 0.00001 0.00093 0.00012 0.00106 0.01064 D6 -3.13791 0.00002 0.00087 0.00031 0.00118 -3.13672 D7 -3.13390 0.00001 0.00068 0.00040 0.00109 -3.13281 D8 0.00180 0.00002 0.00062 0.00059 0.00121 0.00301 D9 -0.01566 0.00000 -0.00144 0.00008 -0.00136 -0.01702 D10 3.09477 -0.00005 -0.00387 0.00050 -0.00338 3.09139 D11 3.13495 -0.00001 -0.00091 -0.00063 -0.00154 3.13341 D12 -0.03781 -0.00005 -0.00333 -0.00022 -0.00356 -0.04136 D13 0.01314 0.00002 0.00284 -0.00034 0.00251 0.01565 D14 -3.09630 -0.00001 -0.00021 0.00172 0.00152 -3.09477 D15 -3.09640 0.00006 0.00536 -0.00080 0.00458 -3.09183 D16 0.07734 0.00003 0.00231 0.00127 0.00359 0.08094 D17 2.61960 -0.00022 -0.00436 -0.00565 -0.01000 2.60960 D18 -1.53395 0.00003 -0.00389 -0.00604 -0.00992 -1.54387 D19 0.48288 0.00007 -0.00262 -0.00407 -0.00668 0.47621 D20 -0.55404 -0.00026 -0.00688 -0.00521 -0.01208 -0.56611 D21 1.57560 -0.00001 -0.00641 -0.00560 -0.01200 1.56360 D22 -2.69075 0.00003 -0.00514 -0.00362 -0.00875 -2.69950 D23 0.00061 -0.00002 -0.00238 0.00050 -0.00189 -0.00128 D24 -3.13973 -0.00001 -0.00165 0.00042 -0.00122 -3.14095 D25 3.11014 0.00000 0.00067 -0.00160 -0.00095 3.10919 D26 -0.03020 0.00001 0.00141 -0.00168 -0.00028 -0.03048 D27 0.78014 0.00001 -0.00011 0.00220 0.00211 0.78225 D28 2.76622 0.00012 -0.00067 0.00275 0.00208 2.76830 D29 -1.35092 0.00001 0.00064 0.00229 0.00295 -1.34797 D30 -2.32935 -0.00002 -0.00317 0.00428 0.00113 -2.32822 D31 -0.34328 0.00009 -0.00374 0.00483 0.00110 -0.34218 D32 1.82278 -0.00002 -0.00243 0.00438 0.00197 1.82474 D33 -0.01206 0.00001 0.00048 -0.00038 0.00010 -0.01196 D34 3.13542 0.00000 0.00054 -0.00057 -0.00003 3.13539 D35 3.12829 -0.00001 -0.00026 -0.00031 -0.00057 3.12772 D36 -0.00742 -0.00002 -0.00020 -0.00049 -0.00070 -0.00811 D37 -1.27244 -0.00016 -0.00767 -0.00009 -0.00776 -1.28020 D38 0.62972 -0.00023 -0.00510 -0.00247 -0.00756 0.62216 D39 -1.14553 -0.00020 0.00120 -0.00167 -0.00047 -1.14600 D40 3.03544 -0.00010 -0.00092 -0.00088 -0.00178 3.03366 D41 1.01002 0.00017 0.00213 -0.00131 0.00084 1.01085 D42 0.20515 0.00033 0.00752 0.00523 0.01274 0.21789 D43 -1.93870 0.00039 0.00803 0.00531 0.01336 -1.92534 D44 2.38632 0.00004 0.00684 0.00424 0.01109 2.39741 D45 2.18343 0.00016 0.00801 0.00557 0.01355 2.19698 D46 0.03958 0.00022 0.00852 0.00565 0.01417 0.05375 D47 -1.91859 -0.00013 0.00732 0.00457 0.01190 -1.90669 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.031961 0.001800 NO RMS Displacement 0.006076 0.001200 NO Predicted change in Energy=-1.798144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.571222 1.615261 -0.209430 2 6 0 -3.177523 1.589919 -0.149767 3 6 0 -2.445642 2.784140 -0.017402 4 6 0 -3.137524 4.008385 0.033333 5 6 0 -4.537841 4.026175 -0.028756 6 6 0 -5.255101 2.834248 -0.142551 7 1 0 -5.126898 0.683657 -0.306508 8 1 0 -2.654918 0.636122 -0.198023 9 1 0 -5.071435 4.975535 0.010115 10 1 0 -6.342347 2.854247 -0.184478 11 8 0 -1.293225 5.265424 -0.824202 12 16 0 -0.056055 4.157882 -0.579423 13 8 0 0.775150 4.601915 0.543457 14 6 0 -2.375671 5.299824 0.113625 15 1 0 -2.962729 6.177095 -0.223287 16 1 0 -1.984723 5.495968 1.131202 17 6 0 -0.968099 2.714793 0.107686 18 1 0 -0.689746 2.609312 1.182063 19 1 0 -0.555757 1.812738 -0.381026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395206 0.000000 3 C 2.433361 1.406888 0.000000 4 C 2.800262 2.425717 1.407142 0.000000 5 C 2.417905 2.792929 2.433121 1.401806 0.000000 6 C 1.399318 2.421722 2.812691 2.427687 1.395744 7 H 1.089075 2.155445 3.418296 3.889334 3.405373 8 H 2.151991 1.088657 2.165734 3.414468 3.881561 9 H 3.404388 3.882636 3.420199 2.162390 1.089733 10 H 2.161618 3.408203 3.900915 3.413263 2.157291 11 O 4.944381 4.185066 2.852325 2.391015 3.563146 12 S 5.195051 4.064800 2.813034 3.145357 4.517409 13 O 6.170141 5.017599 3.740638 3.990179 5.374643 14 C 4.301258 3.804699 2.520065 1.501560 2.513451 15 H 4.837125 4.592791 3.438300 2.190824 2.673065 16 H 4.852542 4.280289 2.980897 2.178801 3.166103 17 C 3.780481 2.492625 1.484450 2.526919 3.805444 18 H 4.241491 3.000327 2.133647 3.044438 4.275678 19 H 4.023979 2.641360 2.155809 3.414393 4.569507 6 7 8 9 10 6 C 0.000000 7 H 2.160639 0.000000 8 H 3.405259 2.474816 0.000000 9 H 2.154566 4.303899 4.971256 0.000000 10 H 1.088238 2.490717 4.303185 2.480513 0.000000 11 O 4.698055 5.996469 4.865875 3.880077 5.631754 12 S 5.382652 6.152899 4.393444 5.115677 6.432178 13 O 6.321327 7.135080 5.295534 5.882738 7.364985 14 C 3.799448 5.390247 4.682438 2.717172 4.669500 15 H 4.054148 5.904949 5.549574 2.438209 4.739688 16 H 4.404835 5.924408 5.082727 3.324978 5.262945 17 C 4.295960 4.646793 2.694381 4.685921 5.383991 18 H 4.758956 5.060860 3.108056 5.115826 5.820595 19 H 4.814996 4.709109 2.413378 5.526991 5.882856 11 12 13 14 15 11 O 0.000000 12 S 1.678437 0.000000 13 O 2.566887 1.465922 0.000000 14 C 1.432618 2.676745 3.255688 0.000000 15 H 1.994865 3.557078 4.128054 1.108040 0.000000 16 H 2.086846 2.904561 2.960013 1.107599 1.804181 17 C 2.734930 1.840231 2.605772 2.943414 4.009443 18 H 3.382930 2.429499 2.554253 3.350039 4.457638 19 H 3.558272 2.405985 3.225754 3.964408 4.986583 16 17 18 19 16 H 0.000000 17 C 3.133058 0.000000 18 H 3.164228 1.114851 0.000000 19 H 4.230244 1.105697 1.759468 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 3.019209 -0.904870 0.113666 2 6 0 1.747958 -1.477050 0.057698 3 6 0 0.606840 -0.669749 -0.101829 4 6 0 0.762615 0.726351 -0.183606 5 6 0 2.042899 1.294244 -0.125046 6 6 0 3.169810 0.482881 0.015893 7 1 0 3.895401 -1.540776 0.231967 8 1 0 1.641643 -2.558081 0.130100 9 1 0 2.160993 2.375730 -0.187983 10 1 0 4.161476 0.929352 0.054932 11 8 0 -1.433539 1.177209 0.647409 12 16 0 -2.134398 -0.332629 0.432144 13 8 0 -3.064813 -0.276839 -0.699290 14 6 0 -0.444640 1.612451 -0.293355 15 1 0 -0.251866 2.657328 0.021003 16 1 0 -0.873613 1.615732 -1.314505 17 6 0 -0.723742 -1.316831 -0.221955 18 1 0 -0.930275 -1.547915 -1.292859 19 1 0 -0.752266 -2.296825 0.289283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4157798 0.6884240 0.5677689 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 341.2026156939 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 -0.000139 0.000132 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787686254993E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000394406 -0.000081492 0.000012876 2 6 -0.000270614 -0.000317623 -0.000092462 3 6 -0.000335872 -0.000296437 -0.000287176 4 6 -0.000489275 0.000140656 0.000071498 5 6 -0.000529032 -0.000304751 -0.000114989 6 6 0.000153271 0.000371170 0.000015013 7 1 -0.000098225 0.000012247 -0.000008087 8 1 0.000022961 0.000074021 0.000003752 9 1 0.000122934 -0.000004666 -0.000005380 10 1 -0.000035034 -0.000092643 0.000012481 11 8 0.000647575 -0.000034237 0.000404864 12 16 -0.000972665 -0.000172638 -0.000600168 13 8 0.000139537 -0.000107371 0.000088062 14 6 0.000608543 -0.000240853 -0.000045428 15 1 -0.000388166 0.000289448 0.000011016 16 1 0.000169112 0.000185507 0.000045664 17 6 0.001155445 0.000734828 0.001082820 18 1 -0.000412639 0.000221484 -0.000285041 19 1 0.000117740 -0.000376649 -0.000309315 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155445 RMS 0.000369205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559975 RMS 0.000172135 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 15 16 17 18 19 20 DE= -3.47D-05 DEPred=-1.80D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 4.1279D+00 1.3522D-01 Trust test= 1.93D+00 RLast= 4.51D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00552 0.00947 0.01867 0.01956 0.02013 Eigenvalues --- 0.02089 0.02104 0.02127 0.02154 0.02220 Eigenvalues --- 0.02302 0.04308 0.04951 0.07228 0.08013 Eigenvalues --- 0.08213 0.09210 0.11189 0.12188 0.12514 Eigenvalues --- 0.14953 0.15997 0.16000 0.16050 0.16475 Eigenvalues --- 0.18734 0.20283 0.22002 0.22708 0.23751 Eigenvalues --- 0.24842 0.33608 0.33661 0.33685 0.33710 Eigenvalues --- 0.34848 0.36634 0.37304 0.37560 0.38984 Eigenvalues --- 0.39387 0.40640 0.41468 0.42329 0.44220 Eigenvalues --- 0.45329 0.48121 0.48669 0.52891 0.63709 Eigenvalues --- 0.70355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.28484271D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.43784 -2.33932 0.90838 0.12048 -0.12739 Iteration 1 RMS(Cart)= 0.00800693 RMS(Int)= 0.00004411 Iteration 2 RMS(Cart)= 0.00005214 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63656 -0.00022 -0.00033 0.00003 -0.00030 2.63626 R2 2.64433 0.00017 0.00011 0.00040 0.00051 2.64484 R3 2.05805 0.00004 -0.00004 0.00013 0.00009 2.05815 R4 2.65863 0.00015 -0.00006 0.00027 0.00021 2.65884 R5 2.05726 -0.00005 -0.00021 0.00006 -0.00015 2.05711 R6 2.65911 0.00030 -0.00005 0.00051 0.00045 2.65957 R7 2.80520 0.00052 0.00101 -0.00005 0.00095 2.80616 R8 2.64903 0.00022 -0.00002 0.00026 0.00024 2.64927 R9 2.83754 0.00056 -0.00078 0.00091 0.00014 2.83767 R10 2.63757 -0.00020 -0.00041 0.00010 -0.00031 2.63727 R11 2.05930 -0.00006 -0.00033 0.00010 -0.00023 2.05907 R12 2.05647 0.00003 -0.00006 0.00015 0.00010 2.05657 R13 3.17179 -0.00048 -0.00640 -0.00145 -0.00784 3.16395 R14 2.70725 0.00008 0.00154 0.00054 0.00209 2.70935 R15 2.77019 0.00011 -0.00027 0.00044 0.00016 2.77036 R16 3.47753 -0.00042 0.00450 -0.00026 0.00424 3.48177 R17 2.09389 0.00043 -0.00054 0.00069 0.00015 2.09404 R18 2.09306 0.00013 -0.00069 0.00032 -0.00037 2.09269 R19 2.10676 -0.00040 -0.00278 0.00000 -0.00278 2.10399 R20 2.08947 0.00049 -0.00065 0.00063 -0.00002 2.08944 A1 2.09668 0.00008 0.00032 -0.00009 0.00024 2.09691 A2 2.09203 0.00005 0.00014 0.00023 0.00036 2.09239 A3 2.09448 -0.00013 -0.00046 -0.00014 -0.00060 2.09388 A4 2.10395 -0.00011 -0.00061 -0.00009 -0.00070 2.10325 A5 2.08696 0.00011 0.00041 0.00019 0.00061 2.08756 A6 2.09224 0.00000 0.00021 -0.00011 0.00010 2.09234 A7 2.07844 0.00008 0.00024 0.00034 0.00058 2.07902 A8 2.07838 0.00003 0.00030 0.00035 0.00068 2.07906 A9 2.12588 -0.00011 -0.00058 -0.00067 -0.00128 2.12459 A10 2.09511 -0.00011 0.00035 -0.00047 -0.00012 2.09499 A11 2.09524 -0.00027 -0.00225 0.00038 -0.00191 2.09333 A12 2.09242 0.00038 0.00190 0.00008 0.00200 2.09442 A13 2.10147 -0.00005 -0.00066 0.00021 -0.00046 2.10101 A14 2.09279 -0.00008 -0.00010 -0.00032 -0.00042 2.09238 A15 2.08892 0.00013 0.00076 0.00011 0.00088 2.08979 A16 2.09055 0.00011 0.00035 0.00009 0.00044 2.09099 A17 2.09722 -0.00015 -0.00049 -0.00023 -0.00071 2.09651 A18 2.09540 0.00004 0.00014 0.00013 0.00027 2.09567 A19 2.06838 0.00004 0.00181 0.00072 0.00249 2.07087 A20 1.90687 -0.00006 0.00108 0.00080 0.00189 1.90876 A21 1.77889 0.00020 -0.00043 0.00106 0.00057 1.77946 A22 1.80549 -0.00023 -0.00135 0.00048 -0.00087 1.80462 A23 1.90467 0.00006 -0.00083 -0.00084 -0.00170 1.90297 A24 1.97781 -0.00017 -0.00024 0.00107 0.00084 1.97864 A25 1.96116 0.00019 0.00297 -0.00042 0.00256 1.96372 A26 1.79290 0.00013 0.00101 -0.00039 0.00064 1.79354 A27 1.91663 -0.00015 -0.00130 0.00055 -0.00076 1.91587 A28 1.90302 -0.00006 -0.00187 0.00004 -0.00183 1.90119 A29 2.00999 0.00001 -0.00357 -0.00103 -0.00466 2.00533 A30 1.91149 -0.00009 0.00020 0.00047 0.00069 1.91218 A31 1.95202 -0.00016 -0.00013 -0.00028 -0.00042 1.95160 A32 1.88628 0.00017 0.00312 -0.00028 0.00286 1.88914 A33 1.86492 -0.00005 -0.00159 0.00044 -0.00115 1.86378 A34 1.82931 0.00016 0.00266 0.00084 0.00349 1.83281 D1 0.00395 0.00000 -0.00034 0.00037 0.00003 0.00398 D2 3.13673 0.00000 0.00035 -0.00042 -0.00007 3.13665 D3 -3.13579 0.00000 -0.00060 0.00061 0.00001 -3.13578 D4 -0.00301 0.00000 0.00009 -0.00019 -0.00010 -0.00311 D5 0.01064 0.00000 0.00089 -0.00010 0.00079 0.01143 D6 -3.13672 0.00001 0.00122 -0.00019 0.00103 -3.13570 D7 -3.13281 0.00000 0.00116 -0.00034 0.00081 -3.13200 D8 0.00301 0.00001 0.00148 -0.00043 0.00105 0.00406 D9 -0.01702 0.00001 -0.00083 -0.00012 -0.00096 -0.01798 D10 3.09139 -0.00001 -0.00233 0.00060 -0.00173 3.08966 D11 3.13341 0.00000 -0.00153 0.00067 -0.00086 3.13255 D12 -0.04136 -0.00001 -0.00303 0.00139 -0.00163 -0.04299 D13 0.01565 -0.00001 0.00147 -0.00040 0.00107 0.01672 D14 -3.09477 -0.00001 0.00180 0.00022 0.00203 -3.09275 D15 -3.09183 0.00001 0.00299 -0.00116 0.00183 -3.09000 D16 0.08094 0.00000 0.00332 -0.00054 0.00278 0.08372 D17 2.60960 -0.00017 -0.01057 -0.00374 -0.01430 2.59530 D18 -1.54387 -0.00002 -0.00884 -0.00447 -0.01332 -1.55720 D19 0.47621 0.00002 -0.00554 -0.00331 -0.00886 0.46735 D20 -0.56611 -0.00019 -0.01210 -0.00298 -0.01505 -0.58117 D21 1.56360 -0.00004 -0.01037 -0.00371 -0.01408 1.54952 D22 -2.69950 0.00000 -0.00707 -0.00255 -0.00961 -2.70911 D23 -0.00128 0.00001 -0.00094 0.00067 -0.00026 -0.00154 D24 -3.14095 0.00001 -0.00053 0.00028 -0.00025 -3.14120 D25 3.10919 0.00000 -0.00134 0.00006 -0.00128 3.10791 D26 -0.03048 0.00000 -0.00094 -0.00033 -0.00128 -0.03176 D27 0.78225 0.00002 0.00334 0.00134 0.00467 0.78692 D28 2.76830 0.00011 0.00394 0.00094 0.00487 2.77317 D29 -1.34797 0.00004 0.00362 0.00151 0.00512 -1.34285 D30 -2.32822 0.00002 0.00370 0.00197 0.00567 -2.32256 D31 -0.34218 0.00012 0.00430 0.00157 0.00587 -0.33631 D32 1.82474 0.00005 0.00398 0.00214 0.00612 1.83086 D33 -0.01196 0.00000 -0.00025 -0.00042 -0.00068 -0.01264 D34 3.13539 -0.00001 -0.00058 -0.00033 -0.00091 3.13448 D35 3.12772 0.00000 -0.00065 -0.00003 -0.00069 3.12703 D36 -0.00811 -0.00001 -0.00098 0.00006 -0.00092 -0.00903 D37 -1.28020 0.00000 -0.00578 -0.00523 -0.01101 -1.29121 D38 0.62216 -0.00018 -0.00710 -0.00396 -0.01108 0.61108 D39 -1.14600 -0.00002 -0.00167 0.00178 0.00012 -1.14588 D40 3.03366 0.00008 -0.00154 0.00114 -0.00039 3.03327 D41 1.01085 0.00015 0.00064 0.00106 0.00170 1.01255 D42 0.21789 0.00029 0.01253 0.00494 0.01747 0.23536 D43 -1.92534 0.00028 0.01233 0.00526 0.01760 -1.90774 D44 2.39741 0.00005 0.00860 0.00421 0.01281 2.41022 D45 2.19698 0.00023 0.01310 0.00634 0.01942 2.21640 D46 0.05375 0.00022 0.01290 0.00665 0.01956 0.07330 D47 -1.90669 -0.00001 0.00917 0.00560 0.01476 -1.89192 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.044127 0.001800 NO RMS Displacement 0.008019 0.001200 NO Predicted change in Energy=-1.056704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.571057 1.614811 -0.214032 2 6 0 -3.177646 1.589415 -0.151406 3 6 0 -2.446921 2.783972 -0.014599 4 6 0 -3.139187 4.008266 0.036364 5 6 0 -4.539503 4.025794 -0.028617 6 6 0 -5.255577 2.833673 -0.145799 7 1 0 -5.126823 0.683567 -0.314523 8 1 0 -2.654339 0.636142 -0.200634 9 1 0 -5.072971 4.975067 0.010685 10 1 0 -6.342837 2.852601 -0.189163 11 8 0 -1.295293 5.263193 -0.823757 12 16 0 -0.061471 4.155812 -0.590026 13 8 0 0.786661 4.600178 0.520106 14 6 0 -2.375145 5.298366 0.118713 15 1 0 -2.961245 6.178251 -0.213280 16 1 0 -1.979521 5.492752 1.134606 17 6 0 -0.969266 2.716304 0.115971 18 1 0 -0.693889 2.623739 1.190781 19 1 0 -0.555278 1.810739 -0.364764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395049 0.000000 3 C 2.432830 1.406997 0.000000 4 C 2.800281 2.426433 1.407383 0.000000 5 C 2.418308 2.793864 2.433355 1.401932 0.000000 6 C 1.399588 2.421984 2.812158 2.427336 1.395581 7 H 1.089124 2.155565 3.418118 3.889401 3.405462 8 H 2.152156 1.088578 2.165826 3.415035 3.882418 9 H 3.404957 3.883448 3.420187 2.162148 1.089611 10 H 2.161469 3.408152 3.900429 3.413180 2.157353 11 O 4.940960 4.182338 2.850881 2.390522 3.562064 12 S 5.189838 4.060705 2.811305 3.144276 4.514959 13 O 6.177096 5.023082 3.747074 3.999581 5.385075 14 C 4.301316 3.804377 2.518949 1.501632 2.515072 15 H 4.839057 4.594352 3.438769 2.191533 2.675457 16 H 4.855235 4.280814 2.979367 2.180518 3.171524 17 C 3.780884 2.493654 1.484955 2.526670 3.805556 18 H 4.245452 3.006716 2.133480 3.037939 4.270999 19 H 4.023380 2.640326 2.155948 3.415643 4.570942 6 7 8 9 10 6 C 0.000000 7 H 2.160556 0.000000 8 H 3.405669 2.475560 0.000000 9 H 2.154855 4.304142 4.971992 0.000000 10 H 1.088289 2.489802 4.303236 2.481403 0.000000 11 O 4.695322 5.992739 4.862601 3.879454 5.629508 12 S 5.378116 6.147372 4.388925 5.113430 6.427644 13 O 6.330293 7.141830 5.298446 5.893670 7.374743 14 C 3.800206 5.390343 4.681481 2.719275 4.671095 15 H 4.056441 5.906905 5.550614 2.440737 4.742962 16 H 4.409386 5.927373 5.081821 3.331761 5.268899 17 C 4.295900 4.647862 2.695697 4.685455 5.383953 18 H 4.758100 5.067654 3.119286 5.108594 5.819557 19 H 4.815304 4.708723 2.410949 5.528426 5.883210 11 12 13 14 15 11 O 0.000000 12 S 1.674288 0.000000 13 O 2.565169 1.466009 0.000000 14 C 1.433725 2.675973 3.262760 0.000000 15 H 1.996348 3.555402 4.132187 1.108119 0.000000 16 H 2.087115 2.905285 2.970869 1.107404 1.802911 17 C 2.734232 1.842473 2.606834 2.939991 4.007675 18 H 3.374428 2.432791 2.558933 3.336103 4.443742 19 H 3.560581 2.407063 3.219435 3.963484 4.988665 16 17 18 19 16 H 0.000000 17 C 3.125203 0.000000 18 H 3.144398 1.113381 0.000000 19 H 4.223008 1.105686 1.760654 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 3.017805 -0.906493 0.118746 2 6 0 1.746658 -1.477943 0.057168 3 6 0 0.607178 -0.669191 -0.107589 4 6 0 0.764140 0.727117 -0.187668 5 6 0 2.044703 1.294093 -0.123551 6 6 0 3.169929 0.481403 0.021533 7 1 0 3.893395 -1.542557 0.241032 8 1 0 1.638810 -2.558777 0.129059 9 1 0 2.163378 2.375453 -0.185427 10 1 0 4.162185 0.926362 0.064102 11 8 0 -1.431880 1.176390 0.643143 12 16 0 -2.130273 -0.331120 0.436014 13 8 0 -3.074729 -0.279535 -0.684042 14 6 0 -0.443953 1.611843 -0.300228 15 1 0 -0.252984 2.658159 0.010710 16 1 0 -0.874977 1.613167 -1.320306 17 6 0 -0.724265 -1.314051 -0.236068 18 1 0 -0.931594 -1.530698 -1.308307 19 1 0 -0.754152 -2.298696 0.266049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186644 0.6882266 0.5676637 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 341.1954156081 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000227 0.000172 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787949235734E-01 A.U. after 14 cycles NFock= 13 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 0.000224780 0.000018679 0.000002149 2 6 -0.000211701 -0.000083222 -0.000075375 3 6 -0.000099750 -0.000326042 -0.000120985 4 6 -0.000241812 0.000035966 0.000144644 5 6 -0.000237070 -0.000228603 -0.000115907 6 6 0.000122054 0.000188025 0.000013000 7 1 -0.000064575 0.000010865 0.000003164 8 1 0.000026157 0.000050593 0.000013317 9 1 0.000054443 0.000011677 -0.000003236 10 1 -0.000019521 -0.000055197 -0.000006989 11 8 -0.000746652 0.000875095 0.000466202 12 16 0.000057050 -0.001446344 -0.000021217 13 8 0.000072700 -0.000173916 0.000029505 14 6 0.000604115 -0.000133483 -0.000306842 15 1 -0.000346911 0.000157843 -0.000083413 16 1 0.000158337 0.000007987 0.000084962 17 6 0.000573594 0.001244917 -0.000002830 18 1 -0.000125781 0.000197029 0.000056155 19 1 0.000200541 -0.000351868 -0.000076302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446344 RMS 0.000349112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938245 RMS 0.000169994 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 15 16 17 18 19 20 21 DE= -2.63D-05 DEPred=-1.06D-05 R= 2.49D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-02 DXNew= 4.1279D+00 1.7407D-01 Trust test= 2.49D+00 RLast= 5.80D-02 DXMaxT set to 2.45D+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 --- 0.00416 0.00704 0.01851 0.01969 0.02004 Eigenvalues --- 0.02026 0.02124 0.02134 0.02154 0.02213 Eigenvalues --- 0.02304 0.04178 0.04743 0.07152 0.07962 Eigenvalues --- 0.08274 0.09228 0.10728 0.12328 0.12479 Eigenvalues --- 0.14935 0.15998 0.16001 0.16042 0.16242 Eigenvalues --- 0.18814 0.20362 0.22002 0.22644 0.23992 Eigenvalues --- 0.24571 0.33607 0.33664 0.33686 0.33718 Eigenvalues --- 0.34836 0.36325 0.36968 0.37334 0.39094 Eigenvalues --- 0.39417 0.40626 0.41497 0.42530 0.43768 Eigenvalues --- 0.45212 0.48515 0.49733 0.54702 0.55680 Eigenvalues --- 0.87073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.91811826D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62083 -0.36844 -0.71526 0.57163 -0.10876 Iteration 1 RMS(Cart)= 0.00805197 RMS(Int)= 0.00004160 Iteration 2 RMS(Cart)= 0.00004943 RMS(Int)= 0.00001425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63626 -0.00015 -0.00038 -0.00012 -0.00050 2.63576 R2 2.64484 0.00001 0.00035 -0.00006 0.00030 2.64513 R3 2.05815 0.00002 0.00013 -0.00005 0.00008 2.05823 R4 2.65884 0.00002 0.00010 -0.00006 0.00004 2.65888 R5 2.05711 -0.00003 -0.00018 -0.00001 -0.00019 2.05692 R6 2.65957 0.00012 0.00038 -0.00031 0.00007 2.65964 R7 2.80616 0.00022 0.00086 -0.00029 0.00057 2.80672 R8 2.64927 0.00007 0.00017 -0.00002 0.00015 2.64942 R9 2.83767 0.00024 0.00042 -0.00042 0.00000 2.83768 R10 2.63727 -0.00017 -0.00041 -0.00015 -0.00056 2.63671 R11 2.05907 -0.00002 -0.00022 0.00005 -0.00017 2.05889 R12 2.05657 0.00002 0.00012 -0.00004 0.00008 2.05665 R13 3.16395 0.00090 -0.00471 -0.00035 -0.00506 3.15888 R14 2.70935 -0.00036 0.00131 -0.00071 0.00062 2.70996 R15 2.77036 0.00001 0.00020 -0.00013 0.00007 2.77043 R16 3.48177 -0.00094 0.00223 0.00016 0.00238 3.48415 R17 2.09404 0.00033 0.00063 -0.00008 0.00056 2.09460 R18 2.09269 0.00014 -0.00010 -0.00007 -0.00017 2.09252 R19 2.10399 0.00001 -0.00202 0.00004 -0.00198 2.10201 R20 2.08944 0.00040 0.00059 0.00001 0.00060 2.09004 A1 2.09691 0.00005 0.00020 0.00009 0.00029 2.09720 A2 2.09239 0.00004 0.00047 0.00002 0.00048 2.09288 A3 2.09388 -0.00009 -0.00067 -0.00010 -0.00077 2.09311 A4 2.10325 -0.00002 -0.00058 -0.00008 -0.00067 2.10258 A5 2.08756 0.00006 0.00066 0.00009 0.00076 2.08833 A6 2.09234 -0.00004 -0.00008 -0.00001 -0.00009 2.09225 A7 2.07902 -0.00001 0.00051 -0.00001 0.00050 2.07952 A8 2.07906 0.00007 0.00034 0.00100 0.00137 2.08042 A9 2.12459 -0.00006 -0.00086 -0.00097 -0.00187 2.12273 A10 2.09499 -0.00004 -0.00019 0.00016 -0.00002 2.09496 A11 2.09333 -0.00013 -0.00129 -0.00085 -0.00217 2.09116 A12 2.09442 0.00017 0.00144 0.00068 0.00214 2.09656 A13 2.10101 -0.00001 -0.00033 -0.00013 -0.00046 2.10055 A14 2.09238 -0.00005 -0.00054 0.00011 -0.00042 2.09196 A15 2.08979 0.00006 0.00086 0.00002 0.00088 2.09068 A16 2.09099 0.00004 0.00037 -0.00001 0.00037 2.09136 A17 2.09651 -0.00008 -0.00074 -0.00005 -0.00079 2.09572 A18 2.09567 0.00004 0.00037 0.00006 0.00042 2.09609 A19 2.07087 -0.00003 0.00191 0.00034 0.00222 2.07310 A20 1.90876 0.00003 0.00105 0.00004 0.00110 1.90986 A21 1.77946 -0.00005 0.00055 -0.00073 -0.00026 1.77920 A22 1.80462 -0.00023 -0.00136 -0.00086 -0.00221 1.80241 A23 1.90297 0.00005 -0.00021 -0.00055 -0.00078 1.90219 A24 1.97864 -0.00014 -0.00052 -0.00031 -0.00082 1.97782 A25 1.96372 0.00000 0.00168 0.00034 0.00201 1.96573 A26 1.79354 0.00009 0.00096 0.00025 0.00121 1.79474 A27 1.91587 -0.00007 -0.00075 -0.00044 -0.00119 1.91468 A28 1.90119 0.00007 -0.00126 0.00068 -0.00058 1.90062 A29 2.00533 0.00024 -0.00259 -0.00043 -0.00309 2.00224 A30 1.91218 -0.00005 0.00032 0.00054 0.00088 1.91306 A31 1.95160 -0.00012 -0.00082 0.00009 -0.00072 1.95088 A32 1.88914 -0.00006 0.00205 -0.00052 0.00154 1.89069 A33 1.86378 -0.00010 -0.00107 0.00021 -0.00086 1.86292 A34 1.83281 0.00007 0.00267 0.00013 0.00279 1.83560 D1 0.00398 -0.00001 -0.00002 0.00007 0.00005 0.00403 D2 3.13665 0.00000 0.00019 -0.00001 0.00018 3.13683 D3 -3.13578 0.00000 -0.00011 0.00003 -0.00008 -3.13586 D4 -0.00311 0.00000 0.00010 -0.00005 0.00005 -0.00306 D5 0.01143 -0.00001 0.00042 -0.00027 0.00015 0.01158 D6 -3.13570 0.00000 0.00072 -0.00039 0.00033 -3.13537 D7 -3.13200 -0.00001 0.00051 -0.00023 0.00028 -3.13172 D8 0.00406 0.00000 0.00081 -0.00035 0.00046 0.00452 D9 -0.01798 0.00002 -0.00037 0.00034 -0.00004 -0.01802 D10 3.08966 0.00001 -0.00075 0.00080 0.00005 3.08970 D11 3.13255 0.00002 -0.00058 0.00042 -0.00016 3.13239 D12 -0.04299 0.00000 -0.00096 0.00088 -0.00008 -0.04307 D13 0.01672 -0.00003 0.00037 -0.00055 -0.00018 0.01654 D14 -3.09275 -0.00004 0.00155 -0.00004 0.00152 -3.09123 D15 -3.09000 -0.00002 0.00073 -0.00107 -0.00033 -3.09033 D16 0.08372 -0.00003 0.00192 -0.00055 0.00137 0.08509 D17 2.59530 -0.00012 -0.00906 -0.00526 -0.01430 2.58100 D18 -1.55720 -0.00006 -0.00796 -0.00583 -0.01379 -1.57098 D19 0.46735 -0.00007 -0.00497 -0.00528 -0.01024 0.45711 D20 -0.58117 -0.00013 -0.00942 -0.00477 -0.01416 -0.59533 D21 1.54952 -0.00007 -0.00832 -0.00534 -0.01366 1.53587 D22 -2.70911 -0.00008 -0.00533 -0.00479 -0.01011 -2.71922 D23 -0.00154 0.00001 0.00003 0.00036 0.00039 -0.00115 D24 -3.14120 0.00001 0.00011 0.00045 0.00056 -3.14064 D25 3.10791 0.00002 -0.00120 -0.00018 -0.00139 3.10652 D26 -0.03176 0.00002 -0.00112 -0.00009 -0.00122 -0.03298 D27 0.78692 0.00003 0.00201 0.00346 0.00547 0.79239 D28 2.77317 0.00010 0.00275 0.00325 0.00600 2.77917 D29 -1.34285 0.00008 0.00200 0.00418 0.00619 -1.33666 D30 -2.32256 0.00002 0.00322 0.00398 0.00721 -2.31535 D31 -0.33631 0.00009 0.00397 0.00377 0.00774 -0.32857 D32 1.83086 0.00008 0.00322 0.00471 0.00793 1.83878 D33 -0.01264 0.00001 -0.00042 0.00006 -0.00037 -0.01301 D34 3.13448 0.00000 -0.00072 0.00017 -0.00054 3.13394 D35 3.12703 0.00001 -0.00050 -0.00003 -0.00054 3.12649 D36 -0.00903 0.00000 -0.00080 0.00008 -0.00071 -0.00975 D37 -1.29121 0.00008 -0.00756 -0.00259 -0.01014 -1.30135 D38 0.61108 -0.00019 -0.00846 -0.00387 -0.01234 0.59874 D39 -1.14588 0.00012 0.00175 -0.00088 0.00089 -1.14499 D40 3.03327 0.00021 0.00194 -0.00039 0.00156 3.03482 D41 1.01255 0.00011 0.00321 -0.00111 0.00211 1.01466 D42 0.23536 0.00023 0.01152 0.00636 0.01788 0.25324 D43 -1.90774 0.00017 0.01132 0.00636 0.01769 -1.89005 D44 2.41022 0.00017 0.00782 0.00634 0.01417 2.42440 D45 2.21640 0.00018 0.01240 0.00586 0.01824 2.23464 D46 0.07330 0.00011 0.01220 0.00585 0.01805 0.09135 D47 -1.89192 0.00011 0.00870 0.00584 0.01454 -1.87739 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.043324 0.001800 NO RMS Displacement 0.008060 0.001200 NO Predicted change in Energy=-1.035548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570832 1.614568 -0.218138 2 6 0 -3.177851 1.589030 -0.152008 3 6 0 -2.448243 2.783845 -0.011346 4 6 0 -3.140827 4.007994 0.039824 5 6 0 -4.541041 4.025422 -0.028998 6 6 0 -5.255918 2.833281 -0.149720 7 1 0 -5.126835 0.683750 -0.321671 8 1 0 -2.653762 0.636317 -0.201527 9 1 0 -5.074295 4.974724 0.009976 10 1 0 -6.343134 2.851125 -0.195619 11 8 0 -1.297943 5.262021 -0.822658 12 16 0 -0.066641 4.153317 -0.601417 13 8 0 0.797033 4.596537 0.497180 14 6 0 -2.374338 5.296507 0.124278 15 1 0 -2.961172 6.178365 -0.202116 16 1 0 -1.973327 5.487988 1.138512 17 6 0 -0.970509 2.718921 0.123074 18 1 0 -0.696567 2.639737 1.198237 19 1 0 -0.555104 1.809193 -0.349238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394784 0.000000 3 C 2.432150 1.407017 0.000000 4 C 2.799990 2.426841 1.407420 0.000000 5 C 2.418445 2.794535 2.433439 1.402012 0.000000 6 C 1.399745 2.422092 2.811518 2.426826 1.395286 7 H 1.089166 2.155657 3.417829 3.889152 3.405229 8 H 2.152303 1.088477 2.165706 3.415214 3.882991 9 H 3.405313 3.884026 3.420022 2.161887 1.089519 10 H 2.161165 3.407903 3.899828 3.412997 2.157377 11 O 4.937727 4.180273 2.850048 2.390121 3.560443 12 S 5.184581 4.056743 2.809923 3.143713 4.512680 13 O 6.182053 5.026554 3.751835 4.007780 5.394262 14 C 4.300988 3.803597 2.517404 1.501633 2.516694 15 H 4.839369 4.594720 3.438350 2.191192 2.676026 16 H 4.857047 4.279975 2.976593 2.181869 3.177315 17 C 3.781315 2.494931 1.485255 2.525652 3.805097 18 H 4.250532 3.013954 2.133595 3.031246 4.266873 19 H 4.022578 2.639351 2.155944 3.416440 4.571862 6 7 8 9 10 6 C 0.000000 7 H 2.160258 0.000000 8 H 3.405958 2.476444 0.000000 9 H 2.155056 4.304092 4.972472 0.000000 10 H 1.088330 2.488531 4.303123 2.482316 0.000000 11 O 4.692248 5.989321 4.860163 3.877712 5.626682 12 S 5.373558 6.141802 4.384336 5.111273 6.422985 13 O 6.337647 7.146512 5.299011 5.903633 7.382981 14 C 3.800797 5.390050 4.679914 2.721466 4.672640 15 H 4.056869 5.907214 5.550567 2.441111 4.744284 16 H 4.413888 5.929372 5.079114 3.339616 5.275240 17 C 4.295605 4.649168 2.697396 4.684282 5.383692 18 H 4.758375 5.075755 3.131078 5.101826 5.819900 19 H 4.815207 4.708303 2.408698 5.529259 5.883070 11 12 13 14 15 11 O 0.000000 12 S 1.671609 0.000000 13 O 2.563936 1.466046 0.000000 14 C 1.434051 2.675628 3.269038 0.000000 15 H 1.997771 3.555077 4.137064 1.108414 0.000000 16 H 2.086478 2.905882 2.980082 1.107315 1.802705 17 C 2.732943 1.843735 2.605686 2.935078 4.004527 18 H 3.364824 2.434437 2.559567 3.320652 4.428466 19 H 3.563419 2.407718 3.211539 3.961715 4.990037 16 17 18 19 16 H 0.000000 17 C 3.115203 0.000000 18 H 3.121893 1.112336 0.000000 19 H 4.214058 1.106004 1.761957 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 3.016002 -0.908427 0.123558 2 6 0 1.745051 -1.478963 0.055793 3 6 0 0.607362 -0.668643 -0.113731 4 6 0 0.765766 0.727633 -0.192176 5 6 0 2.046519 1.293599 -0.121520 6 6 0 3.169820 0.479555 0.027984 7 1 0 3.890976 -1.544687 0.249558 8 1 0 1.635401 -2.559589 0.126562 9 1 0 2.165827 2.374895 -0.181652 10 1 0 4.162670 0.922816 0.075209 11 8 0 -1.430017 1.177098 0.638005 12 16 0 -2.126412 -0.329664 0.440566 13 8 0 -3.083006 -0.283060 -0.669410 14 6 0 -0.443143 1.610859 -0.307740 15 1 0 -0.251989 2.658676 -0.000951 16 1 0 -0.876364 1.608890 -1.326789 17 6 0 -0.725424 -1.310023 -0.248988 18 1 0 -0.935098 -1.512448 -1.322465 19 1 0 -0.756380 -2.299775 0.243635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4213135 0.6881723 0.5676805 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 341.2086282854 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 -0.000207 0.000221 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788114743046E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 0.000009905 -0.000013466 -0.000013855 2 6 -0.000043934 0.000035113 -0.000065017 3 6 0.000141422 -0.000322060 -0.000001770 4 6 -0.000036472 -0.000046643 0.000145700 5 6 0.000023500 -0.000020433 -0.000087690 6 6 -0.000028576 0.000015245 0.000014318 7 1 -0.000022706 -0.000013301 0.000008938 8 1 0.000022810 -0.000000584 0.000017042 9 1 -0.000010588 0.000024606 0.000007360 10 1 -0.000018582 -0.000006986 -0.000017398 11 8 -0.001540586 0.001527308 0.000223247 12 16 0.000640496 -0.002231085 0.000514335 13 8 0.000163429 -0.000122927 -0.000043504 14 6 0.000332436 0.000089603 -0.000303900 15 1 -0.000158573 0.000066914 -0.000114227 16 1 0.000067335 -0.000095571 0.000126208 17 6 0.000171310 0.001211975 -0.000915105 18 1 0.000059180 0.000141231 0.000312251 19 1 0.000228193 -0.000238940 0.000193066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231085 RMS 0.000486802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859294 RMS 0.000236544 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 15 16 17 18 19 20 21 22 DE= -1.66D-05 DEPred=-1.04D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-02 DXNew= 4.1279D+00 1.7342D-01 Trust test= 1.60D+00 RLast= 5.78D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00267 0.00664 0.01826 0.01966 0.01975 Eigenvalues --- 0.02020 0.02123 0.02129 0.02154 0.02210 Eigenvalues --- 0.02301 0.04087 0.04922 0.07200 0.07925 Eigenvalues --- 0.08326 0.09381 0.10472 0.12317 0.12616 Eigenvalues --- 0.15096 0.15905 0.16000 0.16002 0.16089 Eigenvalues --- 0.18456 0.20254 0.22002 0.22601 0.23859 Eigenvalues --- 0.24529 0.32548 0.33660 0.33672 0.33690 Eigenvalues --- 0.33758 0.35083 0.37126 0.37335 0.38951 Eigenvalues --- 0.39442 0.40406 0.40709 0.42188 0.43150 Eigenvalues --- 0.45352 0.45966 0.48543 0.54026 0.56364 Eigenvalues --- 1.03105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.26173230D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91543 -0.55652 -0.97936 0.76828 -0.14783 Iteration 1 RMS(Cart)= 0.01054414 RMS(Int)= 0.00007126 Iteration 2 RMS(Cart)= 0.00008484 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63576 0.00003 -0.00049 -0.00001 -0.00050 2.63526 R2 2.64513 0.00002 0.00043 0.00017 0.00060 2.64574 R3 2.05823 0.00002 0.00021 -0.00005 0.00016 2.05838 R4 2.65888 0.00001 0.00015 -0.00004 0.00011 2.65898 R5 2.05692 0.00001 -0.00018 0.00003 -0.00015 2.05677 R6 2.65964 0.00017 0.00037 -0.00007 0.00030 2.65994 R7 2.80672 0.00001 0.00054 0.00005 0.00058 2.80730 R8 2.64942 0.00002 0.00028 0.00000 0.00027 2.64969 R9 2.83768 0.00013 0.00065 -0.00001 0.00065 2.83833 R10 2.63671 0.00002 -0.00053 -0.00002 -0.00055 2.63616 R11 2.05889 0.00003 -0.00011 0.00002 -0.00009 2.05880 R12 2.05665 0.00002 0.00021 -0.00005 0.00016 2.05681 R13 3.15888 0.00186 -0.00334 0.00005 -0.00329 3.15559 R14 2.70996 -0.00041 0.00014 0.00017 0.00032 2.71028 R15 2.77043 0.00003 0.00043 -0.00020 0.00023 2.77065 R16 3.48415 -0.00112 0.00019 -0.00044 -0.00026 3.48389 R17 2.09460 0.00017 0.00127 -0.00022 0.00105 2.09565 R18 2.09252 0.00012 0.00017 -0.00004 0.00013 2.09265 R19 2.10201 0.00031 -0.00147 0.00021 -0.00126 2.10075 R20 2.09004 0.00020 0.00155 -0.00017 0.00138 2.09142 A1 2.09720 0.00001 0.00024 0.00003 0.00027 2.09747 A2 2.09288 0.00001 0.00072 -0.00007 0.00065 2.09353 A3 2.09311 -0.00002 -0.00097 0.00004 -0.00092 2.09218 A4 2.10258 0.00004 -0.00069 -0.00007 -0.00076 2.10181 A5 2.08833 0.00000 0.00095 0.00004 0.00099 2.08932 A6 2.09225 -0.00004 -0.00026 0.00003 -0.00023 2.09202 A7 2.07952 -0.00005 0.00067 0.00004 0.00072 2.08024 A8 2.08042 0.00003 0.00144 0.00053 0.00201 2.08243 A9 2.12273 0.00002 -0.00209 -0.00056 -0.00269 2.12004 A10 2.09496 -0.00001 -0.00033 0.00010 -0.00022 2.09474 A11 2.09116 0.00005 -0.00185 -0.00024 -0.00211 2.08905 A12 2.09656 -0.00004 0.00211 0.00014 0.00227 2.09884 A13 2.10055 0.00003 -0.00029 -0.00010 -0.00039 2.10016 A14 2.09196 -0.00002 -0.00069 0.00009 -0.00060 2.09135 A15 2.09068 -0.00001 0.00099 0.00001 0.00100 2.09167 A16 2.09136 -0.00001 0.00039 0.00001 0.00040 2.09176 A17 2.09572 0.00000 -0.00098 0.00003 -0.00095 2.09477 A18 2.09609 0.00001 0.00059 -0.00004 0.00055 2.09664 A19 2.07310 -0.00015 0.00118 0.00130 0.00243 2.07553 A20 1.90986 0.00007 0.00129 0.00013 0.00143 1.91129 A21 1.77920 -0.00009 0.00020 0.00017 0.00028 1.77948 A22 1.80241 -0.00004 -0.00221 0.00038 -0.00181 1.80060 A23 1.90219 -0.00007 -0.00084 -0.00012 -0.00098 1.90120 A24 1.97782 0.00003 -0.00097 0.00014 -0.00081 1.97701 A25 1.96573 -0.00014 0.00127 -0.00004 0.00123 1.96696 A26 1.79474 0.00001 0.00116 -0.00004 0.00113 1.79587 A27 1.91468 0.00008 -0.00061 0.00006 -0.00054 1.91414 A28 1.90062 0.00010 -0.00007 0.00000 -0.00006 1.90055 A29 2.00224 0.00028 -0.00226 -0.00082 -0.00315 1.99909 A30 1.91306 -0.00002 0.00085 0.00011 0.00098 1.91404 A31 1.95088 -0.00003 -0.00127 0.00028 -0.00097 1.94991 A32 1.89069 -0.00015 0.00093 0.00042 0.00136 1.89205 A33 1.86292 -0.00008 -0.00050 0.00049 0.00002 1.86294 A34 1.83560 -0.00003 0.00270 -0.00045 0.00225 1.83785 D1 0.00403 -0.00001 0.00030 -0.00012 0.00019 0.00422 D2 3.13683 0.00000 0.00019 0.00014 0.00033 3.13716 D3 -3.13586 0.00000 0.00023 -0.00025 -0.00002 -3.13588 D4 -0.00306 0.00000 0.00011 0.00001 0.00013 -0.00294 D5 0.01158 -0.00001 -0.00014 -0.00018 -0.00032 0.01126 D6 -3.13537 -0.00001 -0.00002 -0.00019 -0.00021 -3.13558 D7 -3.13172 -0.00001 -0.00006 -0.00005 -0.00011 -3.13183 D8 0.00452 -0.00001 0.00006 -0.00006 0.00000 0.00452 D9 -0.01802 0.00003 0.00028 0.00035 0.00062 -0.01740 D10 3.08970 0.00002 0.00120 0.00046 0.00167 3.09137 D11 3.13239 0.00002 0.00039 0.00009 0.00047 3.13286 D12 -0.04307 0.00001 0.00131 0.00020 0.00152 -0.04156 D13 0.01654 -0.00003 -0.00103 -0.00028 -0.00131 0.01524 D14 -3.09123 -0.00005 0.00130 -0.00053 0.00077 -3.09046 D15 -3.09033 -0.00002 -0.00205 -0.00042 -0.00247 -3.09279 D16 0.08509 -0.00004 0.00028 -0.00067 -0.00039 0.08469 D17 2.58100 -0.00005 -0.01284 -0.00470 -0.01752 2.56348 D18 -1.57098 -0.00007 -0.01257 -0.00464 -0.01722 -1.58820 D19 0.45711 -0.00014 -0.00947 -0.00496 -0.01442 0.44269 D20 -0.59533 -0.00007 -0.01184 -0.00457 -0.01638 -0.61171 D21 1.53587 -0.00008 -0.01157 -0.00451 -0.01608 1.51979 D22 -2.71922 -0.00015 -0.00847 -0.00483 -0.01328 -2.73251 D23 -0.00115 0.00001 0.00121 -0.00001 0.00120 0.00005 D24 -3.14064 0.00000 0.00100 0.00002 0.00102 -3.13962 D25 3.10652 0.00004 -0.00119 0.00023 -0.00098 3.10554 D26 -0.03298 0.00002 -0.00141 0.00026 -0.00115 -0.03413 D27 0.79239 0.00005 0.00573 0.00183 0.00754 0.79993 D28 2.77917 0.00004 0.00608 0.00178 0.00785 2.78703 D29 -1.33666 0.00009 0.00625 0.00186 0.00811 -1.32855 D30 -2.31535 0.00003 0.00810 0.00158 0.00967 -2.30568 D31 -0.32857 0.00002 0.00845 0.00153 0.00998 -0.31859 D32 1.83878 0.00007 0.00862 0.00162 0.01024 1.84902 D33 -0.01301 0.00001 -0.00062 0.00025 -0.00037 -0.01338 D34 3.13394 0.00000 -0.00073 0.00025 -0.00048 3.13346 D35 3.12649 0.00002 -0.00041 0.00021 -0.00020 3.12629 D36 -0.00975 0.00001 -0.00052 0.00022 -0.00030 -0.01005 D37 -1.30135 -0.00004 -0.00882 -0.00723 -0.01604 -1.31739 D38 0.59874 -0.00010 -0.01074 -0.00668 -0.01744 0.58130 D39 -1.14499 0.00022 0.00069 0.00275 0.00345 -1.14154 D40 3.03482 0.00021 0.00158 0.00266 0.00425 3.03907 D41 1.01466 0.00005 0.00132 0.00265 0.00398 1.01864 D42 0.25324 0.00012 0.01559 0.00747 0.02307 0.27631 D43 -1.89005 0.00006 0.01534 0.00757 0.02293 -1.86712 D44 2.42440 0.00021 0.01204 0.00765 0.01970 2.44410 D45 2.23464 0.00015 0.01632 0.00779 0.02411 2.25876 D46 0.09135 0.00009 0.01608 0.00790 0.02398 0.11533 D47 -1.87739 0.00024 0.01277 0.00798 0.02074 -1.85665 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.058234 0.001800 NO RMS Displacement 0.010555 0.001200 NO Predicted change in Energy=-9.990427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570523 1.614058 -0.222845 2 6 0 -3.178049 1.588420 -0.151807 3 6 0 -2.449829 2.783642 -0.006914 4 6 0 -3.142767 4.007772 0.044231 5 6 0 -4.542828 4.024984 -0.030427 6 6 0 -5.256316 2.832796 -0.155449 7 1 0 -5.126811 0.683682 -0.329650 8 1 0 -2.652881 0.636365 -0.200800 9 1 0 -5.075859 4.974395 0.007609 10 1 0 -6.343453 2.849408 -0.205503 11 8 0 -1.301669 5.262446 -0.819958 12 16 0 -0.073880 4.149192 -0.615868 13 8 0 0.811697 4.589834 0.466364 14 6 0 -2.373741 5.294941 0.132191 15 1 0 -2.961667 6.179346 -0.187157 16 1 0 -1.967112 5.481403 1.145196 17 6 0 -0.971925 2.722738 0.130857 18 1 0 -0.698717 2.660213 1.206615 19 1 0 -0.554976 1.807006 -0.330060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394520 0.000000 3 C 2.431439 1.407073 0.000000 4 C 2.799943 2.427538 1.407577 0.000000 5 C 2.418750 2.795389 2.433543 1.402155 0.000000 6 C 1.400063 2.422329 2.810846 2.426423 1.394994 7 H 1.089249 2.155888 3.417634 3.889189 3.405124 8 H 2.152608 1.088398 2.165553 3.415613 3.883769 9 H 3.405926 3.884833 3.419890 2.161607 1.089473 10 H 2.160942 3.407749 3.899240 3.412999 2.157517 11 O 4.934844 4.179199 2.850225 2.389702 3.558059 12 S 5.176984 4.050774 2.807255 3.142260 4.508843 13 O 6.188581 5.030775 3.758174 4.019301 5.407106 14 C 4.301255 3.803402 2.516300 1.501979 2.518764 15 H 4.840614 4.596159 3.438790 2.191364 2.676922 16 H 4.858563 4.278306 2.972926 2.183089 3.183953 17 C 3.782087 2.496710 1.485560 2.524158 3.804367 18 H 4.257778 3.023432 2.134076 3.023315 4.262636 19 H 4.021609 2.638194 2.156086 3.417620 4.572983 6 7 8 9 10 6 C 0.000000 7 H 2.160048 0.000000 8 H 3.406500 2.477735 0.000000 9 H 2.155365 4.304248 4.973204 0.000000 10 H 1.088415 2.487166 4.303243 2.483502 0.000000 11 O 4.688711 5.986418 4.858987 3.874578 5.623157 12 S 5.366799 6.133823 4.377611 5.107786 6.416025 13 O 6.347804 7.152450 5.298898 5.917910 7.394366 14 C 3.801859 5.390399 4.678796 2.723915 4.674749 15 H 4.057810 5.908509 5.551592 2.441239 4.746082 16 H 4.418785 5.931019 5.075074 3.348951 5.282437 17 C 4.295357 4.651118 2.699734 4.682673 5.383539 18 H 4.759907 5.086728 3.145717 5.094353 5.821762 19 H 4.815115 4.707816 2.405891 5.530349 5.882905 11 12 13 14 15 11 O 0.000000 12 S 1.669866 0.000000 13 O 2.563854 1.466165 0.000000 14 C 1.434219 2.676134 3.279614 0.000000 15 H 1.999185 3.555930 4.146314 1.108969 0.000000 16 H 2.086286 2.908688 2.996246 1.107383 1.803172 17 C 2.731830 1.843597 2.603827 2.929389 4.001043 18 H 3.352934 2.434938 2.559836 3.301801 4.409971 19 H 3.568980 2.408106 3.200972 3.960717 4.992990 16 17 18 19 16 H 0.000000 17 C 3.103146 0.000000 18 H 3.093818 1.111669 0.000000 19 H 4.203773 1.106733 1.763518 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 3.013531 -0.911557 0.129274 2 6 0 1.742686 -1.480631 0.053162 3 6 0 0.607385 -0.668026 -0.121824 4 6 0 0.767771 0.728311 -0.197951 5 6 0 2.048845 1.292665 -0.117996 6 6 0 3.169651 0.476711 0.036995 7 1 0 3.887612 -1.548344 0.259463 8 1 0 1.630496 -2.561064 0.121638 9 1 0 2.169168 2.373949 -0.175426 10 1 0 4.163227 0.917763 0.091089 11 8 0 -1.427888 1.180277 0.629990 12 16 0 -2.120676 -0.327946 0.446250 13 8 0 -3.094269 -0.289380 -0.649318 14 6 0 -0.441721 1.610690 -0.318274 15 1 0 -0.249994 2.660507 -0.016714 16 1 0 -0.876048 1.603821 -1.336904 17 6 0 -0.727481 -1.304226 -0.264198 18 1 0 -0.940957 -1.489315 -1.339362 19 1 0 -0.759446 -2.300984 0.215708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4233438 0.6881886 0.5676381 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 341.2046472495 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000191 -0.000280 0.000319 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788329406176E-01 A.U. after 15 cycles NFock= 14 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 -0.000252144 0.000063532 -0.000019750 2 6 0.000154453 0.000216784 -0.000034146 3 6 0.000322525 -0.000166053 0.000076855 4 6 0.000163688 -0.000109603 0.000098226 5 6 0.000336251 0.000196902 0.000001658 6 6 -0.000107553 -0.000254781 -0.000000031 7 1 0.000043983 -0.000017878 0.000014215 8 1 -0.000002375 -0.000044114 0.000012589 9 1 -0.000076240 0.000011598 0.000007894 10 1 0.000010808 0.000050052 -0.000020786 11 8 -0.002122383 0.001983447 0.000120234 12 16 0.001361791 -0.002491930 0.000768628 13 8 0.000135479 -0.000081162 -0.000164457 14 6 -0.000060663 0.000154117 -0.000288384 15 1 0.000100122 -0.000138420 -0.000080689 16 1 -0.000028132 -0.000169069 0.000043691 17 6 -0.000376365 0.000718131 -0.001507840 18 1 0.000180877 0.000045464 0.000457756 19 1 0.000215876 0.000032983 0.000514337 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491930 RMS 0.000612630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002515843 RMS 0.000294716 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 15 16 17 18 19 20 21 22 23 DE= -2.15D-05 DEPred=-9.99D-06 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 4.1279D+00 2.2721D-01 Trust test= 2.15D+00 RLast= 7.57D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00148 0.00643 0.01784 0.01936 0.01966 Eigenvalues --- 0.02022 0.02110 0.02128 0.02155 0.02205 Eigenvalues --- 0.02301 0.04163 0.05073 0.07268 0.07904 Eigenvalues --- 0.08396 0.09277 0.10669 0.12221 0.12641 Eigenvalues --- 0.15067 0.15794 0.16000 0.16007 0.16094 Eigenvalues --- 0.18158 0.20181 0.22001 0.22460 0.23166 Eigenvalues --- 0.24705 0.28451 0.33658 0.33665 0.33688 Eigenvalues --- 0.33719 0.35151 0.37239 0.37371 0.38677 Eigenvalues --- 0.39425 0.39498 0.40742 0.42081 0.43002 Eigenvalues --- 0.44919 0.45617 0.48547 0.53733 0.57818 Eigenvalues --- 1.13059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.08943856D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.78653 -6.90988 -0.07985 3.82599 -1.62279 Iteration 1 RMS(Cart)= 0.02914069 RMS(Int)= 0.00053499 Iteration 2 RMS(Cart)= 0.00064979 RMS(Int)= 0.00009005 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63526 0.00017 -0.00057 0.00026 -0.00029 2.63497 R2 2.64574 -0.00011 0.00104 -0.00044 0.00063 2.64637 R3 2.05838 -0.00001 0.00000 0.00010 0.00010 2.05849 R4 2.65898 -0.00008 -0.00023 -0.00026 -0.00051 2.65847 R5 2.05677 0.00004 0.00000 -0.00007 -0.00007 2.05670 R6 2.65994 0.00005 -0.00021 0.00052 0.00029 2.66023 R7 2.80730 -0.00024 -0.00028 -0.00059 -0.00090 2.80640 R8 2.64969 -0.00012 0.00014 -0.00028 -0.00015 2.64954 R9 2.83833 -0.00017 0.00056 0.00042 0.00103 2.83936 R10 2.63616 0.00016 -0.00070 0.00044 -0.00024 2.63592 R11 2.05880 0.00005 0.00018 -0.00017 0.00002 2.05882 R12 2.05681 -0.00001 0.00001 0.00006 0.00008 2.05688 R13 3.15559 0.00252 -0.00074 0.00128 0.00053 3.15612 R14 2.71028 -0.00047 -0.00067 -0.00007 -0.00070 2.70958 R15 2.77065 -0.00006 -0.00050 0.00033 -0.00017 2.77048 R16 3.48389 -0.00089 -0.00354 0.00070 -0.00291 3.48099 R17 2.09565 -0.00014 0.00072 -0.00006 0.00066 2.09631 R18 2.09265 0.00000 0.00029 -0.00027 0.00002 2.09267 R19 2.10075 0.00048 0.00087 -0.00039 0.00048 2.10123 R20 2.09142 -0.00016 0.00139 -0.00039 0.00100 2.09242 A1 2.09747 -0.00003 0.00038 0.00010 0.00049 2.09796 A2 2.09353 -0.00003 0.00050 -0.00006 0.00044 2.09396 A3 2.09218 0.00006 -0.00088 -0.00004 -0.00092 2.09126 A4 2.10181 0.00010 -0.00094 -0.00033 -0.00131 2.10050 A5 2.08932 -0.00007 0.00128 0.00002 0.00132 2.09064 A6 2.09202 -0.00003 -0.00033 0.00030 -0.00002 2.09201 A7 2.08024 -0.00011 0.00082 0.00030 0.00116 2.08140 A8 2.08243 -0.00002 0.00558 0.00086 0.00662 2.08904 A9 2.12004 0.00013 -0.00629 -0.00119 -0.00771 2.11233 A10 2.09474 0.00006 0.00016 -0.00010 0.00007 2.09481 A11 2.08905 0.00018 -0.00340 -0.00122 -0.00477 2.08428 A12 2.09884 -0.00024 0.00314 0.00132 0.00461 2.10345 A13 2.10016 0.00005 -0.00066 -0.00025 -0.00095 2.09921 A14 2.09135 0.00004 -0.00020 0.00009 -0.00009 2.09126 A15 2.09167 -0.00008 0.00086 0.00016 0.00104 2.09272 A16 2.09176 -0.00006 0.00030 0.00026 0.00057 2.09234 A17 2.09477 0.00008 -0.00081 -0.00016 -0.00098 2.09380 A18 2.09664 -0.00002 0.00051 -0.00010 0.00040 2.09704 A19 2.07553 -0.00020 0.00671 -0.00124 0.00519 2.08072 A20 1.91129 0.00008 0.00185 -0.00071 0.00124 1.91254 A21 1.77948 -0.00022 -0.00042 0.00010 -0.00085 1.77864 A22 1.80060 0.00013 -0.00182 -0.00057 -0.00229 1.79831 A23 1.90120 -0.00009 -0.00167 -0.00014 -0.00189 1.89931 A24 1.97701 0.00015 -0.00112 0.00066 -0.00039 1.97662 A25 1.96696 -0.00023 -0.00014 0.00025 0.00006 1.96702 A26 1.79587 -0.00008 0.00126 -0.00019 0.00111 1.79699 A27 1.91414 0.00016 -0.00024 -0.00040 -0.00062 1.91352 A28 1.90055 0.00011 0.00202 -0.00024 0.00176 1.90231 A29 1.99909 0.00027 -0.00539 -0.00153 -0.00728 1.99181 A30 1.91404 -0.00002 0.00235 -0.00012 0.00231 1.91635 A31 1.94991 0.00010 0.00050 0.00166 0.00232 1.95222 A32 1.89205 -0.00017 0.00029 0.00091 0.00129 1.89334 A33 1.86294 -0.00008 0.00290 0.00019 0.00329 1.86623 A34 1.83785 -0.00015 -0.00037 -0.00108 -0.00150 1.83635 D1 0.00422 -0.00001 0.00006 0.00039 0.00045 0.00467 D2 3.13716 -0.00001 0.00100 -0.00102 -0.00001 3.13715 D3 -3.13588 0.00000 -0.00066 0.00110 0.00044 -3.13544 D4 -0.00294 0.00000 0.00028 -0.00030 -0.00002 -0.00296 D5 0.01126 -0.00001 -0.00187 0.00050 -0.00138 0.00988 D6 -3.13558 0.00000 -0.00205 0.00044 -0.00161 -3.13719 D7 -3.13183 -0.00002 -0.00115 -0.00021 -0.00136 -3.13319 D8 0.00452 -0.00001 -0.00133 -0.00027 -0.00160 0.00292 D9 -0.01740 0.00002 0.00296 -0.00115 0.00180 -0.01559 D10 3.09137 0.00000 0.00621 -0.00215 0.00408 3.09545 D11 3.13286 0.00002 0.00201 0.00026 0.00226 3.13512 D12 -0.04156 0.00000 0.00526 -0.00074 0.00453 -0.03703 D13 0.01524 -0.00002 -0.00418 0.00104 -0.00314 0.01210 D14 -3.09046 -0.00006 -0.00154 0.00116 -0.00037 -3.09083 D15 -3.09279 0.00001 -0.00772 0.00202 -0.00573 -3.09852 D16 0.08469 -0.00003 -0.00509 0.00214 -0.00295 0.08174 D17 2.56348 0.00000 -0.03824 -0.00725 -0.04547 2.51801 D18 -1.58820 -0.00005 -0.03989 -0.00724 -0.04718 -1.63538 D19 0.44269 -0.00018 -0.03861 -0.00765 -0.04620 0.39649 D20 -0.61171 -0.00003 -0.03477 -0.00824 -0.04298 -0.65469 D21 1.51979 -0.00008 -0.03643 -0.00824 -0.04469 1.47510 D22 -2.73251 -0.00021 -0.03514 -0.00865 -0.04370 -2.77621 D23 0.00005 0.00000 0.00241 -0.00016 0.00226 0.00231 D24 -3.13962 -0.00001 0.00227 -0.00042 0.00185 -3.13778 D25 3.10554 0.00004 -0.00042 -0.00033 -0.00074 3.10480 D26 -0.03413 0.00003 -0.00056 -0.00060 -0.00116 -0.03528 D27 0.79993 0.00009 0.01759 0.00359 0.02113 0.82106 D28 2.78703 0.00001 0.01748 0.00363 0.02110 2.80812 D29 -1.32855 0.00010 0.01916 0.00403 0.02322 -1.30533 D30 -2.30568 0.00004 0.02032 0.00374 0.02401 -2.28166 D31 -0.31859 -0.00003 0.02021 0.00379 0.02398 -0.29460 D32 1.84902 0.00005 0.02189 0.00418 0.02610 1.87512 D33 -0.01338 0.00001 0.00064 -0.00061 0.00002 -0.01336 D34 3.13346 0.00001 0.00082 -0.00056 0.00027 3.13373 D35 3.12629 0.00002 0.00078 -0.00035 0.00044 3.12673 D36 -0.01005 0.00002 0.00096 -0.00029 0.00068 -0.00937 D37 -1.31739 -0.00013 -0.04357 -0.00428 -0.04779 -1.36518 D38 0.58130 -0.00006 -0.04514 -0.00512 -0.05029 0.53101 D39 -1.14154 0.00026 0.01360 -0.00070 0.01304 -1.12850 D40 3.03907 0.00017 0.01500 -0.00129 0.01378 3.05285 D41 1.01864 0.00002 0.01217 -0.00074 0.01147 1.03011 D42 0.27631 0.00002 0.05465 0.00869 0.06333 0.33964 D43 -1.86712 -0.00001 0.05511 0.00922 0.06438 -1.80274 D44 2.44410 0.00027 0.05396 0.00995 0.06388 2.50798 D45 2.25876 0.00007 0.05588 0.00777 0.06361 2.32237 D46 0.11533 0.00004 0.05634 0.00830 0.06466 0.17999 D47 -1.85665 0.00032 0.05520 0.00903 0.06417 -1.79248 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.161818 0.001800 NO RMS Displacement 0.029224 0.001200 NO Predicted change in Energy=-4.975839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570160 1.613141 -0.235404 2 6 0 -3.178519 1.587333 -0.152208 3 6 0 -2.453398 2.782841 0.002895 4 6 0 -3.147271 4.006619 0.054080 5 6 0 -4.546437 4.023998 -0.034493 6 6 0 -5.257327 2.831635 -0.170719 7 1 0 -5.125883 0.683252 -0.349691 8 1 0 -2.651662 0.636148 -0.199070 9 1 0 -5.079854 4.973267 0.001895 10 1 0 -6.343953 2.846907 -0.231935 11 8 0 -1.312392 5.266909 -0.811114 12 16 0 -0.093188 4.136215 -0.654715 13 8 0 0.849582 4.570279 0.380734 14 6 0 -2.373024 5.290456 0.153475 15 1 0 -2.962072 6.181427 -0.146158 16 1 0 -1.953164 5.459183 1.164201 17 6 0 -0.976344 2.733658 0.149061 18 1 0 -0.704890 2.717700 1.227221 19 1 0 -0.551351 1.801672 -0.271429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394365 0.000000 3 C 2.430157 1.406803 0.000000 4 C 2.799491 2.428266 1.407733 0.000000 5 C 2.419331 2.796855 2.433656 1.402074 0.000000 6 C 1.400396 2.422824 2.809722 2.425584 1.394867 7 H 1.089304 2.156059 3.416835 3.888792 3.405245 8 H 2.153246 1.088359 2.165268 3.416107 3.885200 9 H 3.406838 3.886306 3.419976 2.161483 1.089481 10 H 2.160679 3.407764 3.898161 3.412551 2.157681 11 O 4.928947 4.178022 2.852210 2.388236 3.550635 12 S 5.156065 4.033433 2.799047 3.137931 4.497632 13 O 6.204667 5.040594 3.774570 4.049599 5.439472 14 C 4.301312 3.802024 2.513418 1.502523 2.522493 15 H 4.843878 4.599195 3.439674 2.191845 2.679026 16 H 4.857943 4.269151 2.960013 2.183622 3.197137 17 C 3.784031 2.500880 1.485084 2.518408 3.800557 18 H 4.277807 3.049490 2.135532 3.000466 4.249214 19 H 4.023390 2.638592 2.157714 3.421484 4.577727 6 7 8 9 10 6 C 0.000000 7 H 2.159828 0.000000 8 H 3.407411 2.479248 0.000000 9 H 2.155895 4.304644 4.974646 0.000000 10 H 1.088456 2.485752 4.303666 2.484759 0.000000 11 O 4.680083 5.980429 4.859237 3.865356 5.613239 12 S 5.348319 6.110975 4.359343 5.098885 6.396336 13 O 6.373486 7.165799 5.298327 5.955177 7.422419 14 C 3.803960 5.390523 4.675950 2.729564 4.678434 15 H 4.060777 5.912143 5.554212 2.442657 4.750105 16 H 4.427586 5.930222 5.060442 3.370944 5.296433 17 C 4.294028 4.655276 2.706924 4.677211 5.382305 18 H 4.763601 5.115741 3.187018 5.072407 5.826221 19 H 4.818421 4.709918 2.403121 5.535437 5.886282 11 12 13 14 15 11 O 0.000000 12 S 1.670146 0.000000 13 O 2.565137 1.466077 0.000000 14 C 1.433850 2.680129 3.309907 0.000000 15 H 1.999988 3.559777 4.171584 1.109319 0.000000 16 H 2.085528 2.918597 3.042919 1.107392 1.804597 17 C 2.729876 1.842060 2.600164 2.913408 3.989659 18 H 3.319990 2.434758 2.562220 3.248795 4.356426 19 H 3.588637 2.409754 3.170665 3.958617 5.000952 16 17 18 19 16 H 0.000000 17 C 3.068090 0.000000 18 H 3.012954 1.111922 0.000000 19 H 4.171751 1.107262 1.763131 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 3.006677 -0.920133 0.143964 2 6 0 1.735598 -1.484926 0.045879 3 6 0 0.606779 -0.666721 -0.142281 4 6 0 0.772914 0.729466 -0.211389 5 6 0 2.054096 1.289489 -0.107669 6 6 0 3.168927 0.468379 0.061396 7 1 0 3.877170 -1.559859 0.283873 8 1 0 1.617821 -2.565176 0.106809 9 1 0 2.178469 2.370676 -0.158013 10 1 0 4.163375 0.904830 0.134340 11 8 0 -1.422558 1.192258 0.606781 12 16 0 -2.105132 -0.325012 0.460580 13 8 0 -3.123262 -0.306180 -0.594141 14 6 0 -0.436441 1.610856 -0.346253 15 1 0 -0.244369 2.664936 -0.058831 16 1 0 -0.870244 1.588341 -1.364892 17 6 0 -0.732806 -1.287128 -0.303776 18 1 0 -0.957012 -1.423301 -1.384312 19 1 0 -0.771000 -2.304570 0.131404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4269137 0.6884294 0.5676210 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 341.1967335471 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000403 -0.000693 0.000913 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789014934981E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-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 -0.000531870 0.000175800 -0.000009546 2 6 0.000453749 0.000304579 0.000055876 3 6 0.000340094 -0.000033035 0.000056798 4 6 0.000131835 0.000066229 0.000054254 5 6 0.000599033 0.000408534 0.000141252 6 6 -0.000121701 -0.000531957 -0.000047154 7 1 0.000093183 -0.000033873 -0.000003474 8 1 -0.000042834 -0.000060115 -0.000030845 9 1 -0.000102601 -0.000024720 -0.000001640 10 1 0.000014862 0.000101256 0.000001280 11 8 -0.002116663 0.002117549 -0.000177779 12 16 0.001927781 -0.001973304 0.000732483 13 8 0.000103622 -0.000016921 -0.000291432 14 6 -0.000477099 -0.000004040 -0.000128035 15 1 0.000328916 -0.000262803 -0.000002239 16 1 -0.000186947 -0.000106284 -0.000046503 17 6 -0.000709047 -0.000397241 -0.001252775 18 1 0.000150431 -0.000062502 0.000315517 19 1 0.000145254 0.000332847 0.000633961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117549 RMS 0.000624670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002702780 RMS 0.000312840 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 16 17 18 19 20 21 22 23 24 DE= -6.86D-05 DEPred=-4.98D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 4.1279D+00 6.4160D-01 Trust test= 1.38D+00 RLast= 2.14D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00082 0.00638 0.01772 0.01928 0.01965 Eigenvalues --- 0.02023 0.02109 0.02129 0.02155 0.02203 Eigenvalues --- 0.02301 0.04140 0.05131 0.07341 0.07839 Eigenvalues --- 0.08170 0.09290 0.10902 0.12015 0.12521 Eigenvalues --- 0.15021 0.15987 0.16000 0.16039 0.16266 Eigenvalues --- 0.18061 0.19789 0.21917 0.22017 0.22747 Eigenvalues --- 0.24725 0.26493 0.33654 0.33663 0.33687 Eigenvalues --- 0.33711 0.35156 0.37251 0.37356 0.38185 Eigenvalues --- 0.38979 0.39467 0.40724 0.41814 0.42856 Eigenvalues --- 0.44508 0.45777 0.48548 0.53268 0.57177 Eigenvalues --- 0.97419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.25819796D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.88073 -4.23017 1.63188 1.38485 -0.66730 Iteration 1 RMS(Cart)= 0.03162552 RMS(Int)= 0.00066460 Iteration 2 RMS(Cart)= 0.00079622 RMS(Int)= 0.00012978 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00012978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 0.00033 0.00078 0.00033 0.00113 2.63610 R2 2.64637 -0.00024 -0.00010 -0.00046 -0.00051 2.64586 R3 2.05849 -0.00002 -0.00017 0.00012 -0.00005 2.05843 R4 2.65847 -0.00019 -0.00110 -0.00039 -0.00152 2.65695 R5 2.05670 0.00003 0.00025 -0.00019 0.00006 2.05676 R6 2.66023 0.00013 0.00011 0.00063 0.00072 2.66095 R7 2.80640 -0.00029 -0.00282 0.00036 -0.00250 2.80390 R8 2.64954 -0.00029 -0.00087 -0.00058 -0.00147 2.64806 R9 2.83936 -0.00042 0.00048 -0.00050 0.00007 2.83943 R10 2.63592 0.00030 0.00104 0.00009 0.00116 2.63708 R11 2.05882 0.00003 0.00021 -0.00018 0.00003 2.05885 R12 2.05688 -0.00001 -0.00022 0.00014 -0.00008 2.05681 R13 3.15612 0.00270 0.00714 0.00141 0.00854 3.16466 R14 2.70958 -0.00020 -0.00110 0.00010 -0.00094 2.70864 R15 2.77048 -0.00014 -0.00078 -0.00055 -0.00133 2.76915 R16 3.48099 -0.00009 -0.00374 0.00093 -0.00289 3.47810 R17 2.09631 -0.00039 -0.00152 0.00032 -0.00120 2.09511 R18 2.09267 -0.00013 -0.00039 -0.00004 -0.00043 2.09224 R19 2.10123 0.00034 0.00342 -0.00090 0.00252 2.10375 R20 2.09242 -0.00047 -0.00180 0.00027 -0.00153 2.09089 A1 2.09796 -0.00005 0.00023 0.00007 0.00030 2.09827 A2 2.09396 -0.00007 -0.00082 -0.00001 -0.00083 2.09313 A3 2.09126 0.00013 0.00059 -0.00006 0.00053 2.09179 A4 2.10050 0.00010 -0.00066 -0.00022 -0.00094 2.09956 A5 2.09064 -0.00012 0.00002 0.00006 0.00011 2.09075 A6 2.09201 0.00002 0.00063 0.00018 0.00084 2.09284 A7 2.08140 -0.00012 0.00052 0.00010 0.00069 2.08209 A8 2.08904 -0.00014 0.00721 -0.00005 0.00741 2.09646 A9 2.11233 0.00025 -0.00769 -0.00005 -0.00806 2.10426 A10 2.09481 0.00008 0.00060 -0.00007 0.00054 2.09535 A11 2.08428 0.00028 -0.00372 -0.00004 -0.00397 2.08030 A12 2.10345 -0.00036 0.00312 0.00007 0.00339 2.10683 A13 2.09921 0.00006 -0.00083 -0.00003 -0.00091 2.09830 A14 2.09126 0.00008 0.00126 -0.00003 0.00125 2.09251 A15 2.09272 -0.00013 -0.00044 0.00007 -0.00035 2.09237 A16 2.09234 -0.00007 0.00016 0.00014 0.00033 2.09266 A17 2.09380 0.00014 0.00048 0.00004 0.00051 2.09431 A18 2.09704 -0.00007 -0.00065 -0.00018 -0.00084 2.09620 A19 2.08072 -0.00024 0.00412 0.00087 0.00453 2.08525 A20 1.91254 0.00009 -0.00057 0.00110 0.00069 1.91322 A21 1.77864 -0.00026 -0.00168 0.00026 -0.00216 1.77648 A22 1.79831 0.00032 0.00096 0.00009 0.00118 1.79949 A23 1.89931 -0.00007 -0.00182 0.00153 -0.00039 1.89892 A24 1.97662 0.00022 0.00232 -0.00149 0.00093 1.97755 A25 1.96702 -0.00022 -0.00250 0.00062 -0.00193 1.96510 A26 1.79699 -0.00017 -0.00100 0.00008 -0.00084 1.79615 A27 1.91352 0.00022 0.00045 0.00016 0.00060 1.91412 A28 1.90231 0.00002 0.00265 -0.00090 0.00173 1.90405 A29 1.99181 0.00008 -0.00719 -0.00106 -0.00882 1.98299 A30 1.91635 -0.00005 0.00186 -0.00002 0.00196 1.91832 A31 1.95222 0.00025 0.00688 0.00076 0.00783 1.96006 A32 1.89334 -0.00005 0.00003 0.00075 0.00091 1.89425 A33 1.86623 -0.00005 0.00600 -0.00046 0.00578 1.87201 A34 1.83635 -0.00021 -0.00776 0.00012 -0.00770 1.82865 D1 0.00467 -0.00002 0.00039 -0.00048 -0.00008 0.00459 D2 3.13715 -0.00001 -0.00097 0.00164 0.00067 3.13783 D3 -3.13544 -0.00001 0.00093 -0.00135 -0.00042 -3.13585 D4 -0.00296 0.00000 -0.00043 0.00077 0.00034 -0.00262 D5 0.00988 0.00001 -0.00142 0.00076 -0.00067 0.00921 D6 -3.13719 0.00001 -0.00209 0.00071 -0.00138 -3.13857 D7 -3.13319 0.00000 -0.00196 0.00163 -0.00033 -3.13353 D8 0.00292 0.00000 -0.00263 0.00158 -0.00105 0.00187 D9 -0.01559 0.00000 0.00131 -0.00046 0.00085 -0.01474 D10 3.09545 -0.00004 0.00257 -0.00034 0.00227 3.09771 D11 3.13512 0.00000 0.00268 -0.00258 0.00009 3.13522 D12 -0.03703 -0.00005 0.00394 -0.00245 0.00151 -0.03551 D13 0.01210 0.00002 -0.00199 0.00113 -0.00086 0.01124 D14 -3.09083 -0.00001 -0.00223 0.00256 0.00035 -3.09048 D15 -3.09852 0.00007 -0.00351 0.00100 -0.00256 -3.10109 D16 0.08174 0.00004 -0.00375 0.00244 -0.00135 0.08039 D17 2.51801 0.00004 -0.04363 -0.00405 -0.04765 2.47037 D18 -1.63538 -0.00001 -0.04728 -0.00383 -0.05118 -1.68657 D19 0.39649 -0.00015 -0.05157 -0.00323 -0.05473 0.34176 D20 -0.65469 -0.00001 -0.04222 -0.00392 -0.04605 -0.70074 D21 1.47510 -0.00005 -0.04586 -0.00370 -0.04959 1.42551 D22 -2.77621 -0.00020 -0.05015 -0.00310 -0.05314 -2.82935 D23 0.00231 -0.00003 0.00098 -0.00086 0.00013 0.00243 D24 -3.13778 -0.00002 0.00050 0.00014 0.00064 -3.13713 D25 3.10480 0.00002 0.00104 -0.00231 -0.00127 3.10353 D26 -0.03528 0.00002 0.00056 -0.00131 -0.00075 -0.03603 D27 0.82106 0.00011 0.02122 -0.00170 0.01942 0.84049 D28 2.80812 -0.00002 0.02018 -0.00149 0.01867 2.82679 D29 -1.30533 0.00002 0.02359 -0.00339 0.02020 -1.28513 D30 -2.28166 0.00007 0.02106 -0.00026 0.02071 -2.26096 D31 -0.29460 -0.00006 0.02001 -0.00004 0.01995 -0.27465 D32 1.87512 -0.00002 0.02342 -0.00195 0.02149 1.89661 D33 -0.01336 0.00002 0.00074 -0.00008 0.00065 -0.01271 D34 3.13373 0.00001 0.00140 -0.00004 0.00136 3.13509 D35 3.12673 0.00001 0.00122 -0.00109 0.00013 3.12686 D36 -0.00937 0.00001 0.00188 -0.00104 0.00084 -0.00853 D37 -1.36518 -0.00027 -0.05227 -0.00609 -0.05827 -1.42345 D38 0.53101 0.00001 -0.05215 -0.00550 -0.05769 0.47332 D39 -1.12850 0.00021 0.01585 0.00403 0.02005 -1.10845 D40 3.05285 0.00007 0.01456 0.00498 0.01961 3.07246 D41 1.03011 0.00003 0.01184 0.00591 0.01779 1.04790 D42 0.33964 -0.00014 0.06373 0.00480 0.06851 0.40815 D43 -1.80274 -0.00009 0.06625 0.00499 0.07132 -1.73142 D44 2.50798 0.00020 0.07224 0.00472 0.07694 2.58492 D45 2.32237 -0.00002 0.06286 0.00611 0.06890 2.39127 D46 0.17999 0.00003 0.06538 0.00630 0.07170 0.25169 D47 -1.79248 0.00032 0.07137 0.00603 0.07733 -1.71515 Item Value Threshold Converged? Maximum Force 0.002703 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.179789 0.001800 NO RMS Displacement 0.031741 0.001200 NO Predicted change in Energy=-9.614726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.569919 1.612726 -0.249448 2 6 0 -3.178432 1.586732 -0.154543 3 6 0 -2.456404 2.781651 0.011828 4 6 0 -3.151477 4.005165 0.063519 5 6 0 -4.549063 4.023130 -0.036768 6 6 0 -5.258066 2.830380 -0.185198 7 1 0 -5.123675 0.682867 -0.372891 8 1 0 -2.650865 0.635924 -0.201814 9 1 0 -5.083874 4.971642 -0.000640 10 1 0 -6.344008 2.846113 -0.256819 11 8 0 -1.322547 5.273955 -0.799897 12 16 0 -0.113722 4.119808 -0.694131 13 8 0 0.889164 4.546046 0.285594 14 6 0 -2.373546 5.285851 0.174655 15 1 0 -2.962054 6.182361 -0.106602 16 1 0 -1.944187 5.436471 1.184002 17 6 0 -0.981374 2.744642 0.168216 18 1 0 -0.713629 2.779394 1.248235 19 1 0 -0.543632 1.797784 -0.200671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394962 0.000000 3 C 2.429320 1.406000 0.000000 4 C 2.798873 2.428393 1.408114 0.000000 5 C 2.419858 2.797951 2.433691 1.401295 0.000000 6 C 1.400126 2.423319 2.809004 2.424809 1.395482 7 H 1.089277 2.156066 3.415735 3.888147 3.405953 8 H 2.153876 1.088393 2.165087 3.416548 3.886330 9 H 3.407106 3.887417 3.420500 2.161563 1.089497 10 H 2.160714 3.408426 3.897408 3.411492 2.157688 11 O 4.924735 4.178086 2.855890 2.387530 3.543633 12 S 5.132338 4.012490 2.788764 3.132911 4.484833 13 O 6.220307 5.049415 3.792210 4.082725 5.472811 14 C 4.300670 3.799960 2.510856 1.502559 2.524290 15 H 4.846359 4.600969 3.440136 2.192032 2.680626 16 H 4.854923 4.258586 2.946936 2.182125 3.205182 17 C 3.785939 2.504395 1.483759 2.511817 3.795386 18 H 4.298272 3.076603 2.136813 2.974755 4.231863 19 H 4.030833 2.643642 2.161446 3.426833 4.585031 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.407845 2.479166 0.000000 9 H 2.156249 4.305084 4.975787 0.000000 10 H 1.088415 2.486427 4.304331 2.484239 0.000000 11 O 4.673032 5.975701 4.861426 3.857173 5.603965 12 S 5.327844 6.084028 4.337847 5.090085 6.374167 13 O 6.399499 7.177185 5.297020 5.995018 7.450017 14 C 3.805166 5.389850 4.673377 2.734106 4.680071 15 H 4.063696 5.915061 5.555975 2.445238 4.752970 16 H 4.432631 5.927042 5.046299 3.387784 5.305125 17 C 4.292126 4.658581 2.714924 4.671033 5.380408 18 H 4.765421 5.145093 3.232644 5.046255 5.828448 19 H 4.826219 4.716938 2.406314 5.543211 5.894617 11 12 13 14 15 11 O 0.000000 12 S 1.674664 0.000000 13 O 2.569009 1.465373 0.000000 14 C 1.433350 2.687239 3.347371 0.000000 15 H 1.998460 3.565433 4.202763 1.108682 0.000000 16 H 2.085355 2.934551 3.102881 1.107166 1.805011 17 C 2.729665 1.840529 2.599566 2.897573 3.977000 18 H 3.284580 2.435033 2.572291 3.192213 4.297811 19 H 3.612416 2.412493 3.137244 3.956775 5.008206 16 17 18 19 16 H 0.000000 17 C 3.033937 0.000000 18 H 2.928901 1.113255 0.000000 19 H 4.137502 1.106452 1.758347 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 2.998522 -0.930060 0.159950 2 6 0 1.726430 -1.489563 0.038887 3 6 0 0.605362 -0.665390 -0.163059 4 6 0 0.778543 0.730716 -0.223728 5 6 0 2.059215 1.285201 -0.097021 6 6 0 3.167870 0.457856 0.086700 7 1 0 3.863575 -1.574586 0.310923 8 1 0 1.603288 -2.569593 0.093374 9 1 0 2.189649 2.366000 -0.140189 10 1 0 4.162442 0.890276 0.178820 11 8 0 -1.418045 1.207580 0.581194 12 16 0 -2.088186 -0.323361 0.473351 13 8 0 -3.153327 -0.324451 -0.533024 14 6 0 -0.428414 1.613115 -0.373094 15 1 0 -0.236291 2.669545 -0.097009 16 1 0 -0.857624 1.577641 -1.393063 17 6 0 -0.738097 -1.267743 -0.346984 18 1 0 -0.971904 -1.348765 -1.432389 19 1 0 -0.787786 -2.306567 0.030656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4272478 0.6888442 0.5676571 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 341.1615316245 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000103 -0.000645 0.001096 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789573740889E-01 A.U. after 15 cycles NFock= 14 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 -0.000344072 0.000181009 -0.000001850 2 6 0.000363033 0.000151055 0.000020486 3 6 0.000028307 -0.000105610 -0.000052772 4 6 -0.000035286 0.000232128 0.000032828 5 6 0.000278955 0.000216907 0.000103227 6 6 -0.000012361 -0.000398364 -0.000052081 7 1 0.000049261 -0.000025689 -0.000003979 8 1 -0.000046078 -0.000013602 -0.000016625 9 1 -0.000049663 -0.000023172 0.000001506 10 1 -0.000011774 0.000053111 0.000033052 11 8 -0.001109432 0.001241054 -0.000175363 12 16 0.001266620 -0.000737907 0.000121341 13 8 0.000061292 0.000041812 -0.000130029 14 6 -0.000137000 -0.000297088 -0.000051914 15 1 0.000145380 -0.000006370 0.000009836 16 1 -0.000141736 0.000063258 -0.000040932 17 6 -0.000229943 -0.000729209 0.000186416 18 1 -0.000058831 -0.000039945 -0.000109489 19 1 -0.000016671 0.000196621 0.000126342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266620 RMS 0.000338283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504238 RMS 0.000177395 Search for a local minimum. Step number 25 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 21 22 23 24 25 DE= -5.59D-05 DEPred=-9.61D-06 R= 5.81D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 4.1279D+00 7.2043D-01 Trust test= 5.81D+00 RLast= 2.40D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00113 0.00629 0.01812 0.01946 0.01966 Eigenvalues --- 0.02022 0.02112 0.02131 0.02155 0.02205 Eigenvalues --- 0.02301 0.04106 0.05073 0.07301 0.07370 Eigenvalues --- 0.08084 0.09216 0.10921 0.11893 0.12491 Eigenvalues --- 0.14638 0.15994 0.16000 0.16043 0.16273 Eigenvalues --- 0.17775 0.19350 0.21760 0.22006 0.22705 Eigenvalues --- 0.24670 0.25702 0.33653 0.33660 0.33686 Eigenvalues --- 0.33708 0.35135 0.36961 0.37289 0.37626 Eigenvalues --- 0.38803 0.39451 0.40684 0.41591 0.42904 Eigenvalues --- 0.44152 0.45739 0.48548 0.52267 0.55748 Eigenvalues --- 0.67254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.39015079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46072 -1.05727 0.96412 -0.71539 0.34782 Iteration 1 RMS(Cart)= 0.00302540 RMS(Int)= 0.00014749 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00014743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63610 0.00020 0.00069 -0.00004 0.00062 2.63672 R2 2.64586 -0.00020 -0.00049 -0.00028 -0.00082 2.64503 R3 2.05843 0.00000 -0.00005 0.00002 -0.00004 2.05840 R4 2.65695 -0.00016 -0.00037 -0.00022 -0.00056 2.65639 R5 2.05676 -0.00001 0.00008 -0.00011 -0.00002 2.05674 R6 2.66095 0.00023 0.00024 0.00007 0.00036 2.66131 R7 2.80390 -0.00003 -0.00060 0.00021 -0.00033 2.80357 R8 2.64806 -0.00011 -0.00054 0.00015 -0.00037 2.64770 R9 2.83943 -0.00015 -0.00034 0.00006 -0.00036 2.83907 R10 2.63708 0.00021 0.00067 0.00004 0.00068 2.63776 R11 2.05885 0.00000 0.00003 -0.00001 0.00002 2.05887 R12 2.05681 0.00001 -0.00005 0.00005 0.00000 2.05681 R13 3.16466 0.00150 0.00417 0.00177 0.00593 3.17059 R14 2.70864 -0.00002 -0.00012 -0.00078 -0.00100 2.70764 R15 2.76915 -0.00003 -0.00045 0.00007 -0.00038 2.76877 R16 3.47810 0.00047 -0.00052 0.00010 -0.00031 3.47778 R17 2.09511 -0.00008 -0.00076 0.00060 -0.00016 2.09495 R18 2.09224 -0.00008 -0.00010 0.00004 -0.00006 2.09218 R19 2.10375 -0.00012 0.00110 -0.00073 0.00037 2.10412 R20 2.09089 -0.00022 -0.00100 0.00027 -0.00074 2.09016 A1 2.09827 -0.00001 -0.00015 0.00003 -0.00013 2.09814 A2 2.09313 -0.00005 -0.00057 0.00001 -0.00056 2.09258 A3 2.09179 0.00006 0.00072 -0.00004 0.00068 2.09247 A4 2.09956 0.00004 0.00030 -0.00009 0.00029 2.09985 A5 2.09075 -0.00007 -0.00064 0.00002 -0.00066 2.09009 A6 2.09284 0.00003 0.00034 0.00006 0.00036 2.09321 A7 2.08209 -0.00002 -0.00028 0.00023 -0.00013 2.08196 A8 2.09646 -0.00015 -0.00027 -0.00021 -0.00079 2.09567 A9 2.10426 0.00016 0.00054 -0.00004 0.00090 2.10516 A10 2.09535 -0.00004 0.00013 -0.00027 -0.00016 2.09519 A11 2.08030 0.00015 0.00099 0.00002 0.00128 2.08159 A12 2.10683 -0.00011 -0.00110 0.00026 -0.00108 2.10575 A13 2.09830 0.00003 0.00016 0.00000 0.00022 2.09852 A14 2.09251 0.00004 0.00056 0.00001 0.00053 2.09304 A15 2.09237 -0.00007 -0.00072 0.00000 -0.00075 2.09162 A16 2.09266 -0.00001 -0.00017 0.00007 -0.00012 2.09254 A17 2.09431 0.00006 0.00074 -0.00007 0.00068 2.09499 A18 2.09620 -0.00005 -0.00057 0.00000 -0.00056 2.09564 A19 2.08525 -0.00015 -0.00089 -0.00015 -0.00060 2.08465 A20 1.91322 0.00005 -0.00028 -0.00141 -0.00184 1.91138 A21 1.77648 -0.00012 -0.00030 0.00022 0.00077 1.77725 A22 1.79949 0.00020 0.00201 0.00003 0.00190 1.80139 A23 1.89892 0.00003 0.00086 0.00132 0.00234 1.90125 A24 1.97755 0.00012 0.00065 -0.00067 -0.00014 1.97742 A25 1.96510 -0.00005 -0.00118 0.00056 -0.00057 1.96452 A26 1.79615 -0.00013 -0.00106 -0.00013 -0.00126 1.79488 A27 1.91412 0.00010 0.00086 -0.00063 0.00020 1.91432 A28 1.90405 -0.00007 -0.00007 -0.00051 -0.00057 1.90348 A29 1.98299 -0.00006 0.00020 -0.00011 0.00072 1.98371 A30 1.91832 -0.00005 -0.00042 -0.00015 -0.00073 1.91759 A31 1.96006 0.00011 0.00212 -0.00067 0.00126 1.96132 A32 1.89425 0.00005 -0.00039 0.00056 0.00005 1.89430 A33 1.87201 -0.00001 0.00100 -0.00046 0.00027 1.87227 A34 1.82865 -0.00004 -0.00280 0.00095 -0.00177 1.82688 D1 0.00459 0.00000 -0.00026 0.00033 0.00006 0.00465 D2 3.13783 -0.00002 0.00038 -0.00105 -0.00068 3.13715 D3 -3.13585 0.00001 -0.00043 0.00102 0.00058 -3.13527 D4 -0.00262 -0.00001 0.00020 -0.00035 -0.00015 -0.00277 D5 0.00921 0.00002 0.00034 0.00058 0.00091 0.01013 D6 -3.13857 0.00002 0.00013 0.00101 0.00115 -3.13743 D7 -3.13353 0.00001 0.00052 -0.00012 0.00039 -3.13314 D8 0.00187 0.00001 0.00031 0.00031 0.00062 0.00249 D9 -0.01474 -0.00003 -0.00044 -0.00114 -0.00156 -0.01630 D10 3.09771 -0.00007 -0.00079 -0.00166 -0.00247 3.09524 D11 3.13522 -0.00001 -0.00107 0.00023 -0.00082 3.13439 D12 -0.03551 -0.00005 -0.00142 -0.00028 -0.00173 -0.03724 D13 0.01124 0.00005 0.00106 0.00106 0.00210 0.01334 D14 -3.09048 0.00004 0.00013 0.00061 0.00071 -3.08976 D15 -3.10109 0.00009 0.00144 0.00158 0.00304 -3.09804 D16 0.08039 0.00008 0.00052 0.00113 0.00165 0.08204 D17 2.47037 0.00004 0.00370 -0.00045 0.00314 2.47351 D18 -1.68657 0.00002 0.00303 0.00009 0.00317 -1.68339 D19 0.34176 0.00001 0.00060 0.00076 0.00127 0.34303 D20 -0.70074 0.00000 0.00333 -0.00096 0.00221 -0.69853 D21 1.42551 -0.00002 0.00265 -0.00043 0.00223 1.42775 D22 -2.82935 -0.00003 0.00022 0.00025 0.00034 -2.82901 D23 0.00243 -0.00003 -0.00098 -0.00017 -0.00115 0.00128 D24 -3.13713 -0.00002 -0.00062 -0.00088 -0.00150 -3.13864 D25 3.10353 -0.00002 -0.00002 0.00028 0.00031 3.10384 D26 -0.03603 -0.00001 0.00035 -0.00042 -0.00004 -0.03607 D27 0.84049 0.00007 -0.00279 -0.00098 -0.00369 0.83679 D28 2.82679 0.00000 -0.00319 -0.00071 -0.00387 2.82293 D29 -1.28513 -0.00004 -0.00371 -0.00148 -0.00521 -1.29034 D30 -2.26096 0.00006 -0.00374 -0.00143 -0.00511 -2.26607 D31 -0.27465 -0.00001 -0.00414 -0.00115 -0.00529 -0.27994 D32 1.89661 -0.00005 -0.00466 -0.00192 -0.00663 1.88998 D33 -0.01271 0.00000 0.00028 -0.00065 -0.00036 -0.01307 D34 3.13509 -0.00001 0.00048 -0.00108 -0.00060 3.13449 D35 3.12686 -0.00001 -0.00008 0.00005 -0.00001 3.12685 D36 -0.00853 -0.00001 0.00012 -0.00038 -0.00025 -0.00878 D37 -1.42345 -0.00017 -0.00071 -0.00187 -0.00268 -1.42613 D38 0.47332 0.00002 0.00130 -0.00222 -0.00085 0.47247 D39 -1.10845 0.00007 0.00242 0.00210 0.00433 -1.10412 D40 3.07246 -0.00001 0.00183 0.00233 0.00407 3.07652 D41 1.04790 0.00009 0.00208 0.00325 0.00528 1.05317 D42 0.40815 -0.00011 -0.00395 0.00133 -0.00261 0.40554 D43 -1.73142 -0.00004 -0.00327 0.00118 -0.00220 -1.73362 D44 2.58492 -0.00002 -0.00035 0.00005 -0.00030 2.58462 D45 2.39127 -0.00003 -0.00369 -0.00010 -0.00371 2.38756 D46 0.25169 0.00004 -0.00300 -0.00025 -0.00329 0.24840 D47 -1.71515 0.00006 -0.00008 -0.00138 -0.00140 -1.71655 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.012222 0.001800 NO RMS Displacement 0.003025 0.001200 NO Predicted change in Energy=-1.835438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570090 1.612966 -0.249119 2 6 0 -3.178125 1.587151 -0.156370 3 6 0 -2.455866 2.781603 0.009839 4 6 0 -3.150830 4.005387 0.061746 5 6 0 -4.548427 4.023142 -0.035674 6 6 0 -5.257989 2.830150 -0.182866 7 1 0 -5.123369 0.682761 -0.371919 8 1 0 -2.651132 0.636087 -0.204629 9 1 0 -5.083847 4.971267 0.001945 10 1 0 -6.344108 2.846518 -0.251638 11 8 0 -1.320473 5.276695 -0.798840 12 16 0 -0.110761 4.119149 -0.690635 13 8 0 0.889120 4.546493 0.291374 14 6 0 -2.374387 5.286848 0.171797 15 1 0 -2.963034 6.182023 -0.113070 16 1 0 -1.949111 5.440332 1.182403 17 6 0 -0.981127 2.742913 0.166903 18 1 0 -0.714679 2.774433 1.247545 19 1 0 -0.543074 1.796725 -0.202167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395291 0.000000 3 C 2.429550 1.405702 0.000000 4 C 2.799038 2.428206 1.408303 0.000000 5 C 2.419706 2.797561 2.433577 1.401100 0.000000 6 C 1.399690 2.423136 2.809161 2.425105 1.395842 7 H 1.089256 2.156005 3.415618 3.888292 3.406136 8 H 2.153758 1.088381 2.165032 3.416554 3.885925 9 H 3.406635 3.887040 3.420668 2.161724 1.089509 10 H 2.160740 3.408597 3.897564 3.411482 2.157673 11 O 4.927993 4.180476 2.858070 2.388942 3.545914 12 S 5.134346 4.013125 2.789124 3.133854 4.486766 13 O 6.220987 5.049817 3.792496 4.082489 5.472455 14 C 4.300662 3.800190 2.511796 1.502370 2.523182 15 H 4.845350 4.600107 3.440230 2.191705 2.679595 16 H 4.854639 4.260257 2.949669 2.181529 3.201341 17 C 3.785566 2.503415 1.483584 2.512471 3.795478 18 H 4.295719 3.073952 2.136282 2.975937 4.231258 19 H 4.031480 2.643768 2.161875 3.427569 4.585575 6 7 8 9 10 6 C 0.000000 7 H 2.159894 0.000000 8 H 3.407359 2.478330 0.000000 9 H 2.156122 4.304953 4.975395 0.000000 10 H 1.088417 2.487271 4.304218 2.483368 0.000000 11 O 4.676435 5.979006 4.864050 3.859732 5.607326 12 S 5.330413 6.085768 4.338365 5.092873 6.377062 13 O 6.399819 7.177632 5.298176 5.995042 7.450125 14 C 3.804775 5.389818 4.674170 2.733059 4.679016 15 H 4.062849 5.914045 5.555454 2.444791 4.751468 16 H 4.430089 5.926746 5.049501 3.382317 5.300976 17 C 4.292027 4.657544 2.713976 4.671732 5.380286 18 H 4.763491 5.141430 3.229734 5.046506 5.826081 19 H 4.826879 4.716866 2.406448 5.544185 5.895465 11 12 13 14 15 11 O 0.000000 12 S 1.677803 0.000000 13 O 2.569836 1.465170 0.000000 14 C 1.432820 2.689110 3.348567 0.000000 15 H 1.996974 3.567140 4.204476 1.108600 0.000000 16 H 2.085015 2.938252 3.106193 1.107132 1.804549 17 C 2.732740 1.840362 2.601195 2.900483 3.979173 18 H 3.288768 2.435061 2.574224 3.197514 4.303260 19 H 3.615322 2.412291 3.139424 3.959105 5.009489 16 17 18 19 16 H 0.000000 17 C 3.040445 0.000000 18 H 2.938552 1.113452 0.000000 19 H 4.143651 1.106062 1.756994 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 2.999317 -0.929838 0.159097 2 6 0 1.726564 -1.489242 0.040762 3 6 0 0.605433 -0.665502 -0.160526 4 6 0 0.778497 0.730795 -0.221524 5 6 0 2.059429 1.284964 -0.098268 6 6 0 3.168741 0.457515 0.083745 7 1 0 3.864095 -1.574938 0.309045 8 1 0 1.603966 -2.569268 0.096329 9 1 0 2.190676 2.365614 -0.142988 10 1 0 4.163378 0.890486 0.172550 11 8 0 -1.419905 1.209597 0.581481 12 16 0 -2.089669 -0.324796 0.471578 13 8 0 -3.152861 -0.323668 -0.536562 14 6 0 -0.427408 1.614583 -0.369261 15 1 0 -0.234524 2.669858 -0.089648 16 1 0 -0.854383 1.583324 -1.390269 17 6 0 -0.737227 -1.269199 -0.344471 18 1 0 -0.969078 -1.352716 -1.430310 19 1 0 -0.787375 -2.307510 0.033377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258007 0.6885919 0.5672981 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 341.1170267858 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000085 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789654624974E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 -0.000118333 0.000024260 0.000010380 2 6 0.000140283 0.000010620 0.000041930 3 6 -0.000041288 -0.000019873 -0.000139326 4 6 -0.000062647 0.000119534 0.000004756 5 6 0.000101907 0.000049738 0.000064501 6 6 -0.000017374 -0.000097998 -0.000026110 7 1 0.000014436 -0.000014743 -0.000017191 8 1 -0.000016051 -0.000011942 -0.000024530 9 1 -0.000007131 -0.000005849 -0.000014288 10 1 -0.000010026 0.000019981 0.000012396 11 8 -0.000338324 0.000313426 -0.000163646 12 16 0.000424711 -0.000016547 -0.000069133 13 8 0.000040956 -0.000028933 -0.000039646 14 6 0.000074058 -0.000210112 0.000042728 15 1 0.000014032 0.000077144 0.000022246 16 1 -0.000081126 0.000044286 0.000004489 17 6 -0.000010662 -0.000322632 0.000463520 18 1 -0.000081919 0.000024648 -0.000113081 19 1 -0.000025502 0.000044995 -0.000059995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463520 RMS 0.000128920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412878 RMS 0.000061834 Search for a local minimum. Step number 26 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 21 22 23 24 25 26 DE= -8.09D-06 DEPred=-1.84D-06 R= 4.41D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 4.1279D+00 5.9992D-02 Trust test= 4.41D+00 RLast= 2.00D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00107 0.00648 0.01696 0.01925 0.01964 Eigenvalues --- 0.02022 0.02109 0.02134 0.02155 0.02201 Eigenvalues --- 0.02303 0.04162 0.05047 0.06968 0.07397 Eigenvalues --- 0.08107 0.09088 0.10487 0.11934 0.12365 Eigenvalues --- 0.13520 0.15461 0.16000 0.16001 0.16080 Eigenvalues --- 0.17537 0.19422 0.21968 0.22022 0.22682 Eigenvalues --- 0.24626 0.25617 0.30627 0.33652 0.33662 Eigenvalues --- 0.33686 0.33708 0.35313 0.36902 0.37337 Eigenvalues --- 0.38284 0.38777 0.39498 0.40675 0.41722 Eigenvalues --- 0.42924 0.45271 0.45901 0.48548 0.53594 Eigenvalues --- 0.56646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.41045414D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01838 0.41935 -1.05097 1.27932 -0.66608 Iteration 1 RMS(Cart)= 0.00382181 RMS(Int)= 0.00003890 Iteration 2 RMS(Cart)= 0.00001189 RMS(Int)= 0.00003782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63672 0.00008 0.00035 0.00012 0.00047 2.63718 R2 2.64503 -0.00002 -0.00022 -0.00008 -0.00032 2.64471 R3 2.05840 0.00001 0.00002 -0.00001 0.00001 2.05841 R4 2.65639 -0.00002 -0.00029 -0.00014 -0.00043 2.65596 R5 2.05674 0.00000 -0.00003 0.00000 -0.00003 2.05672 R6 2.66131 0.00007 0.00034 -0.00007 0.00027 2.66158 R7 2.80357 0.00004 -0.00017 0.00002 -0.00013 2.80344 R8 2.64770 -0.00005 -0.00038 -0.00007 -0.00044 2.64725 R9 2.83907 -0.00004 -0.00017 0.00000 -0.00019 2.83888 R10 2.63776 0.00008 0.00030 0.00017 0.00046 2.63822 R11 2.05887 0.00000 -0.00006 0.00003 -0.00003 2.05885 R12 2.05681 0.00001 0.00002 0.00001 0.00003 2.05684 R13 3.17059 0.00041 0.00133 0.00090 0.00223 3.17282 R14 2.70764 0.00005 0.00021 -0.00017 0.00003 2.70766 R15 2.76877 -0.00001 -0.00034 0.00002 -0.00031 2.76846 R16 3.47778 0.00031 0.00034 0.00060 0.00096 3.47874 R17 2.09495 0.00005 -0.00024 0.00030 0.00006 2.09501 R18 2.09218 -0.00002 -0.00011 -0.00002 -0.00014 2.09204 R19 2.10412 -0.00013 -0.00002 -0.00033 -0.00035 2.10377 R20 2.09016 -0.00003 -0.00038 -0.00003 -0.00041 2.08975 A1 2.09814 -0.00002 0.00001 -0.00001 0.00000 2.09813 A2 2.09258 -0.00001 -0.00021 -0.00012 -0.00033 2.09225 A3 2.09247 0.00003 0.00019 0.00013 0.00033 2.09280 A4 2.09985 0.00000 -0.00011 -0.00007 -0.00017 2.09969 A5 2.09009 -0.00002 -0.00012 -0.00009 -0.00022 2.08987 A6 2.09321 0.00002 0.00023 0.00017 0.00039 2.09360 A7 2.08196 0.00002 0.00007 0.00015 0.00020 2.08216 A8 2.09567 -0.00006 0.00051 0.00027 0.00070 2.09637 A9 2.10516 0.00004 -0.00058 -0.00043 -0.00092 2.10424 A10 2.09519 -0.00002 0.00004 -0.00005 -0.00001 2.09518 A11 2.08159 0.00003 -0.00020 -0.00057 -0.00070 2.08088 A12 2.10575 -0.00001 0.00015 0.00062 0.00071 2.10647 A13 2.09852 0.00002 -0.00008 -0.00003 -0.00009 2.09843 A14 2.09304 0.00000 0.00021 0.00011 0.00031 2.09336 A15 2.09162 -0.00002 -0.00014 -0.00008 -0.00022 2.09139 A16 2.09254 0.00000 0.00006 0.00001 0.00006 2.09260 A17 2.09499 0.00002 0.00020 0.00010 0.00031 2.09530 A18 2.09564 -0.00002 -0.00026 -0.00011 -0.00037 2.09527 A19 2.08465 -0.00005 0.00041 -0.00089 -0.00034 2.08431 A20 1.91138 0.00005 0.00046 -0.00052 -0.00010 1.91128 A21 1.77725 -0.00006 -0.00023 -0.00054 -0.00055 1.77669 A22 1.80139 0.00004 0.00075 -0.00019 0.00052 1.80190 A23 1.90125 0.00001 0.00038 -0.00047 -0.00007 1.90118 A24 1.97742 0.00003 0.00010 0.00023 0.00030 1.97772 A25 1.96452 0.00000 -0.00008 0.00025 0.00020 1.96472 A26 1.79488 -0.00005 -0.00032 0.00012 -0.00023 1.79465 A27 1.91432 0.00007 0.00029 0.00024 0.00053 1.91485 A28 1.90348 -0.00005 -0.00037 -0.00037 -0.00074 1.90273 A29 1.98371 -0.00004 -0.00148 -0.00045 -0.00177 1.98194 A30 1.91759 -0.00001 0.00009 0.00022 0.00027 1.91786 A31 1.96132 0.00000 0.00139 -0.00036 0.00097 1.96228 A32 1.89430 0.00005 0.00052 0.00023 0.00071 1.89501 A33 1.87227 -0.00002 0.00053 -0.00032 0.00014 1.87241 A34 1.82688 0.00004 -0.00099 0.00079 -0.00018 1.82669 D1 0.00465 -0.00001 -0.00019 0.00003 -0.00016 0.00449 D2 3.13715 0.00000 0.00051 -0.00046 0.00004 3.13719 D3 -3.13527 -0.00001 -0.00045 0.00021 -0.00024 -3.13551 D4 -0.00277 0.00000 0.00024 -0.00027 -0.00003 -0.00281 D5 0.01013 0.00001 0.00036 0.00019 0.00055 0.01068 D6 -3.13743 0.00001 0.00026 0.00032 0.00059 -3.13684 D7 -3.13314 0.00001 0.00062 0.00001 0.00063 -3.13251 D8 0.00249 0.00001 0.00053 0.00014 0.00067 0.00316 D9 -0.01630 -0.00001 -0.00035 -0.00034 -0.00068 -0.01699 D10 3.09524 -0.00003 -0.00045 -0.00106 -0.00152 3.09372 D11 3.13439 -0.00001 -0.00104 0.00015 -0.00089 3.13351 D12 -0.03724 -0.00004 -0.00114 -0.00057 -0.00172 -0.03897 D13 0.01334 0.00002 0.00072 0.00042 0.00114 0.01448 D14 -3.08976 0.00002 0.00090 0.00025 0.00116 -3.08861 D15 -3.09804 0.00005 0.00080 0.00114 0.00195 -3.09609 D16 0.08204 0.00004 0.00099 0.00097 0.00197 0.08401 D17 2.47351 -0.00002 -0.00459 -0.00175 -0.00634 2.46717 D18 -1.68339 0.00000 -0.00488 -0.00159 -0.00645 -1.68985 D19 0.34303 0.00004 -0.00521 -0.00069 -0.00592 0.33710 D20 -0.69853 -0.00005 -0.00468 -0.00247 -0.00716 -0.70570 D21 1.42775 -0.00002 -0.00497 -0.00232 -0.00728 1.42047 D22 -2.82901 0.00002 -0.00530 -0.00142 -0.00675 -2.83576 D23 0.00128 -0.00002 -0.00055 -0.00020 -0.00076 0.00052 D24 -3.13864 0.00000 -0.00020 -0.00010 -0.00030 -3.13893 D25 3.10384 -0.00001 -0.00074 -0.00006 -0.00081 3.10303 D26 -0.03607 0.00000 -0.00039 0.00004 -0.00035 -0.03642 D27 0.83679 0.00006 0.00050 0.00164 0.00217 0.83897 D28 2.82293 0.00002 0.00039 0.00162 0.00202 2.82495 D29 -1.29034 -0.00003 -0.00009 0.00151 0.00142 -1.28892 D30 -2.26607 0.00006 0.00068 0.00149 0.00220 -2.26387 D31 -0.27994 0.00002 0.00058 0.00147 0.00205 -0.27789 D32 1.88998 -0.00004 0.00010 0.00135 0.00145 1.89143 D33 -0.01307 0.00000 0.00001 -0.00011 -0.00009 -0.01316 D34 3.13449 0.00001 0.00010 -0.00024 -0.00013 3.13436 D35 3.12685 -0.00001 -0.00034 -0.00021 -0.00055 3.12630 D36 -0.00878 -0.00001 -0.00025 -0.00034 -0.00059 -0.00937 D37 -1.42613 -0.00003 -0.00693 0.00112 -0.00584 -1.43198 D38 0.47247 0.00000 -0.00604 0.00050 -0.00555 0.46692 D39 -1.10412 -0.00003 0.00316 -0.00225 0.00085 -1.10327 D40 3.07652 -0.00004 0.00304 -0.00235 0.00066 3.07718 D41 1.05317 0.00002 0.00350 -0.00209 0.00140 1.05457 D42 0.40554 0.00000 0.00647 0.00151 0.00798 0.41352 D43 -1.73362 0.00001 0.00697 0.00136 0.00831 -1.72531 D44 2.58462 -0.00005 0.00762 0.00049 0.00812 2.59274 D45 2.38756 0.00005 0.00714 0.00070 0.00785 2.39542 D46 0.24840 0.00006 0.00764 0.00055 0.00818 0.25658 D47 -1.71655 0.00000 0.00829 -0.00032 0.00799 -1.70855 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.020342 0.001800 NO RMS Displacement 0.003824 0.001200 NO Predicted change in Energy=-1.671165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570069 1.612974 -0.251368 2 6 0 -3.177915 1.587187 -0.157736 3 6 0 -2.456217 2.781431 0.010474 4 6 0 -3.151317 4.005289 0.062709 5 6 0 -4.548658 4.023002 -0.035018 6 6 0 -5.258073 2.829830 -0.183783 7 1 0 -5.122847 0.682704 -0.375965 8 1 0 -2.650987 0.636161 -0.207115 9 1 0 -5.084447 4.970881 0.003096 10 1 0 -6.344197 2.846452 -0.252653 11 8 0 -1.321841 5.276832 -0.799035 12 16 0 -0.112655 4.116665 -0.694801 13 8 0 0.893168 4.544606 0.280609 14 6 0 -2.374103 5.286106 0.173422 15 1 0 -2.962483 6.182216 -0.109172 16 1 0 -1.947642 5.438372 1.183635 17 6 0 -0.981834 2.743841 0.170471 18 1 0 -0.717128 2.781828 1.251142 19 1 0 -0.542063 1.796263 -0.192286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395537 0.000000 3 C 2.429449 1.405475 0.000000 4 C 2.799048 2.428275 1.408447 0.000000 5 C 2.419814 2.797712 2.433491 1.400866 0.000000 6 C 1.399520 2.423200 2.808999 2.425053 1.396087 7 H 1.089261 2.156032 3.415393 3.888308 3.406395 8 H 2.153833 1.088367 2.165055 3.416747 3.886060 9 H 3.406594 3.887174 3.420723 2.161693 1.089495 10 H 2.160787 3.408827 3.897417 3.411282 2.157683 11 O 4.926944 4.179684 2.858171 2.388809 3.545160 12 S 5.131631 4.010301 2.787928 3.133638 4.485778 13 O 6.222895 5.050959 3.794751 4.086098 5.475871 14 C 4.300537 3.799708 2.511313 1.502269 2.523405 15 H 4.845877 4.600332 3.440343 2.191851 2.680234 16 H 4.854897 4.259633 2.948609 2.181521 3.202135 17 C 3.785794 2.503665 1.483515 2.511876 3.794827 18 H 4.297547 3.076942 2.136279 2.972290 4.227924 19 H 4.032606 2.644356 2.162325 3.428268 4.586491 6 7 8 9 10 6 C 0.000000 7 H 2.159947 0.000000 8 H 3.407290 2.478057 0.000000 9 H 2.156193 4.305070 4.975512 0.000000 10 H 1.088433 2.487711 4.304331 2.483058 0.000000 11 O 4.675497 5.977679 4.863417 3.859304 5.606188 12 S 5.328452 6.082414 4.335305 5.092687 6.375033 13 O 6.402646 7.178984 5.298570 5.999217 7.453023 14 C 3.805019 5.389688 4.673699 2.733925 4.679221 15 H 4.063716 5.914641 5.555659 2.445949 4.752252 16 H 4.430945 5.927112 5.048773 3.384046 5.301950 17 C 4.291749 4.657775 2.714951 4.671098 5.380010 18 H 4.762509 5.144332 3.235770 5.042128 5.824902 19 H 4.827948 4.717768 2.406993 5.545235 5.896720 11 12 13 14 15 11 O 0.000000 12 S 1.678983 0.000000 13 O 2.570613 1.465004 0.000000 14 C 1.432834 2.689897 3.352069 0.000000 15 H 1.996832 3.568050 4.207106 1.108631 0.000000 16 H 2.085354 2.939831 3.111989 1.107060 1.804039 17 C 2.733421 1.840872 2.602021 2.898540 3.977888 18 H 3.285415 2.435954 2.577280 3.190369 4.295895 19 H 3.618087 2.412711 3.136384 3.958423 5.010182 16 17 18 19 16 H 0.000000 17 C 3.036410 0.000000 18 H 2.928473 1.113266 0.000000 19 H 4.139296 1.105846 1.756551 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 2.998328 -0.930859 0.161437 2 6 0 1.725242 -1.489642 0.040870 3 6 0 0.605286 -0.665233 -0.162622 4 6 0 0.779145 0.731146 -0.222798 5 6 0 2.060014 1.284500 -0.097894 6 6 0 3.168703 0.456197 0.085901 7 1 0 3.862216 -1.576704 0.313334 8 1 0 1.602122 -2.569581 0.096677 9 1 0 2.192240 2.365033 -0.142209 10 1 0 4.163380 0.888880 0.175847 11 8 0 -1.418931 1.210942 0.580113 12 16 0 -2.087930 -0.325244 0.472621 13 8 0 -3.156261 -0.324558 -0.529830 14 6 0 -0.426692 1.614704 -0.371440 15 1 0 -0.234074 2.670426 -0.093207 16 1 0 -0.853567 1.582813 -1.392392 17 6 0 -0.737536 -1.267047 -0.350941 18 1 0 -0.969498 -1.343022 -1.437119 19 1 0 -0.789337 -2.307610 0.019789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255979 0.6886061 0.5673228 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 341.1076693936 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000070 0.000130 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789673651567E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000003503 -0.000006658 0.000002776 2 6 0.000004394 -0.000020743 0.000011476 3 6 -0.000016417 -0.000057120 -0.000064710 4 6 -0.000037107 0.000072202 0.000030165 5 6 -0.000012896 -0.000026291 -0.000003119 6 6 0.000002919 0.000012822 -0.000002083 7 1 -0.000000161 0.000000370 -0.000007020 8 1 -0.000001257 -0.000003718 -0.000007149 9 1 0.000001541 0.000002808 -0.000002829 10 1 -0.000000807 0.000000118 0.000003765 11 8 -0.000097733 0.000041996 -0.000048925 12 16 0.000080698 0.000101385 -0.000051802 13 8 0.000042814 -0.000023126 0.000002827 14 6 0.000105209 -0.000077460 -0.000016337 15 1 -0.000014347 0.000058376 0.000003464 16 1 -0.000030441 0.000015697 0.000010302 17 6 0.000051575 -0.000115510 0.000314165 18 1 -0.000050352 0.000045858 -0.000075667 19 1 -0.000024129 -0.000021005 -0.000099300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314165 RMS 0.000060814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141536 RMS 0.000025575 Search for a local minimum. Step number 27 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 22 23 24 25 26 27 DE= -1.90D-06 DEPred=-1.67D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 4.1279D+00 8.4092D-02 Trust test= 1.14D+00 RLast= 2.80D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00102 0.00647 0.01545 0.01903 0.01972 Eigenvalues --- 0.02021 0.02122 0.02136 0.02154 0.02196 Eigenvalues --- 0.02306 0.04167 0.04906 0.07064 0.07397 Eigenvalues --- 0.07851 0.09150 0.10629 0.11899 0.12345 Eigenvalues --- 0.13557 0.15335 0.16000 0.16001 0.16080 Eigenvalues --- 0.17114 0.19343 0.21755 0.22006 0.22693 Eigenvalues --- 0.24553 0.25910 0.28459 0.33645 0.33659 Eigenvalues --- 0.33684 0.33703 0.35160 0.36186 0.37348 Eigenvalues --- 0.37833 0.38816 0.39511 0.40680 0.41513 Eigenvalues --- 0.42949 0.45487 0.45810 0.48553 0.53243 Eigenvalues --- 0.55717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.48421956D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60570 -0.64679 -0.05695 0.17980 -0.08177 Iteration 1 RMS(Cart)= 0.00180747 RMS(Int)= 0.00001826 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00001814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00001 0.00012 0.00000 0.00013 2.63731 R2 2.64471 0.00001 -0.00006 -0.00001 -0.00007 2.64464 R3 2.05841 0.00000 0.00002 -0.00002 0.00000 2.05841 R4 2.65596 0.00002 -0.00013 0.00003 -0.00011 2.65585 R5 2.05672 0.00000 -0.00003 0.00002 -0.00001 2.05670 R6 2.66158 0.00006 0.00010 0.00017 0.00026 2.66184 R7 2.80344 0.00004 0.00011 0.00001 0.00011 2.80354 R8 2.64725 0.00001 -0.00012 -0.00001 -0.00013 2.64712 R9 2.83888 0.00002 -0.00002 0.00000 -0.00001 2.83886 R10 2.63822 0.00000 0.00012 -0.00003 0.00009 2.63831 R11 2.05885 0.00000 -0.00002 0.00001 -0.00001 2.05884 R12 2.05684 0.00000 0.00003 -0.00002 0.00001 2.05685 R13 3.17282 0.00007 0.00031 -0.00007 0.00024 3.17306 R14 2.70766 -0.00001 0.00009 -0.00006 0.00005 2.70771 R15 2.76846 0.00002 -0.00006 -0.00002 -0.00008 2.76838 R16 3.47874 0.00014 0.00064 0.00014 0.00077 3.47951 R17 2.09501 0.00005 0.00021 -0.00001 0.00021 2.09522 R18 2.09204 0.00000 -0.00004 -0.00003 -0.00007 2.09197 R19 2.10377 -0.00008 -0.00044 -0.00007 -0.00051 2.10326 R20 2.08975 0.00004 0.00001 0.00005 0.00006 2.08981 A1 2.09813 0.00000 0.00001 0.00001 0.00002 2.09816 A2 2.09225 0.00000 -0.00006 0.00000 -0.00006 2.09219 A3 2.09280 0.00000 0.00004 -0.00001 0.00004 2.09283 A4 2.09969 -0.00001 -0.00013 0.00001 -0.00013 2.09955 A5 2.08987 0.00000 -0.00001 -0.00001 -0.00002 2.08985 A6 2.09360 0.00001 0.00014 0.00001 0.00015 2.09375 A7 2.08216 0.00001 0.00015 -0.00003 0.00013 2.08229 A8 2.09637 0.00000 0.00027 0.00003 0.00035 2.09671 A9 2.10424 -0.00001 -0.00043 0.00000 -0.00049 2.10375 A10 2.09518 -0.00002 -0.00005 -0.00004 -0.00008 2.09510 A11 2.08088 0.00001 -0.00048 0.00011 -0.00040 2.08048 A12 2.10647 0.00002 0.00052 -0.00009 0.00047 2.10694 A13 2.09843 0.00001 -0.00005 0.00003 -0.00003 2.09841 A14 2.09336 -0.00001 0.00004 -0.00001 0.00003 2.09339 A15 2.09139 0.00000 0.00001 -0.00002 -0.00001 2.09139 A16 2.09260 0.00001 0.00006 0.00001 0.00007 2.09268 A17 2.09530 0.00000 0.00003 0.00000 0.00002 2.09532 A18 2.09527 -0.00001 -0.00008 -0.00001 -0.00010 2.09517 A19 2.08431 0.00000 -0.00020 0.00019 -0.00006 2.08425 A20 1.91128 0.00004 0.00005 0.00069 0.00076 1.91205 A21 1.77669 -0.00001 -0.00023 0.00008 -0.00025 1.77644 A22 1.80190 0.00000 -0.00007 0.00007 0.00002 1.80193 A23 1.90118 0.00001 -0.00026 0.00008 -0.00019 1.90099 A24 1.97772 0.00001 0.00007 0.00007 0.00015 1.97787 A25 1.96472 0.00000 0.00034 -0.00013 0.00020 1.96492 A26 1.79465 -0.00002 0.00009 -0.00013 -0.00004 1.79462 A27 1.91485 0.00003 0.00020 0.00016 0.00037 1.91523 A28 1.90273 -0.00002 -0.00045 -0.00005 -0.00050 1.90224 A29 1.98194 -0.00002 -0.00083 -0.00007 -0.00098 1.98096 A30 1.91786 0.00001 0.00019 0.00008 0.00030 1.91816 A31 1.96228 -0.00004 -0.00004 -0.00011 -0.00013 1.96215 A32 1.89501 0.00000 0.00044 -0.00016 0.00030 1.89530 A33 1.87241 0.00000 -0.00023 -0.00009 -0.00028 1.87213 A34 1.82669 0.00005 0.00059 0.00037 0.00096 1.82765 D1 0.00449 0.00000 -0.00005 -0.00007 -0.00012 0.00436 D2 3.13719 0.00000 -0.00001 0.00012 0.00011 3.13731 D3 -3.13551 0.00000 -0.00009 -0.00014 -0.00023 -3.13575 D4 -0.00281 0.00000 -0.00005 0.00005 0.00000 -0.00280 D5 0.01068 0.00000 0.00025 0.00004 0.00030 0.01098 D6 -3.13684 0.00000 0.00031 -0.00004 0.00028 -3.13656 D7 -3.13251 0.00001 0.00029 0.00012 0.00041 -3.13210 D8 0.00316 0.00000 0.00035 0.00003 0.00039 0.00355 D9 -0.01699 0.00000 -0.00029 0.00012 -0.00016 -0.01715 D10 3.09372 -0.00001 -0.00071 0.00029 -0.00041 3.09331 D11 3.13351 0.00000 -0.00033 -0.00007 -0.00040 3.13311 D12 -0.03897 -0.00001 -0.00075 0.00010 -0.00065 -0.03961 D13 0.01448 0.00000 0.00043 -0.00015 0.00028 0.01476 D14 -3.08861 0.00001 0.00061 0.00022 0.00083 -3.08778 D15 -3.09609 0.00001 0.00084 -0.00032 0.00052 -3.09557 D16 0.08401 0.00002 0.00102 0.00005 0.00106 0.08507 D17 2.46717 -0.00001 -0.00301 -0.00014 -0.00314 2.46403 D18 -1.68985 -0.00001 -0.00288 -0.00033 -0.00322 -1.69307 D19 0.33710 0.00004 -0.00205 0.00012 -0.00192 0.33518 D20 -0.70570 -0.00001 -0.00343 0.00003 -0.00338 -0.70908 D21 1.42047 -0.00001 -0.00329 -0.00016 -0.00346 1.41701 D22 -2.83576 0.00003 -0.00247 0.00029 -0.00216 -2.83793 D23 0.00052 0.00000 -0.00024 0.00013 -0.00011 0.00041 D24 -3.13893 0.00000 -0.00003 0.00007 0.00004 -3.13890 D25 3.10303 -0.00001 -0.00044 -0.00024 -0.00069 3.10235 D26 -0.03642 -0.00001 -0.00023 -0.00030 -0.00054 -0.03696 D27 0.83897 0.00002 0.00129 -0.00027 0.00101 0.83997 D28 2.82495 0.00000 0.00128 -0.00034 0.00093 2.82588 D29 -1.28892 -0.00002 0.00099 -0.00045 0.00054 -1.28838 D30 -2.26387 0.00003 0.00148 0.00010 0.00157 -2.26229 D31 -0.27789 0.00001 0.00146 0.00003 0.00149 -0.27639 D32 1.89143 -0.00001 0.00118 -0.00008 0.00110 1.89253 D33 -0.01316 0.00000 -0.00010 -0.00007 -0.00018 -0.01334 D34 3.13436 0.00000 -0.00017 0.00001 -0.00016 3.13420 D35 3.12630 -0.00001 -0.00031 -0.00001 -0.00033 3.12597 D36 -0.00937 0.00000 -0.00038 0.00007 -0.00031 -0.00968 D37 -1.43198 0.00000 -0.00163 -0.00070 -0.00232 -1.43429 D38 0.46692 0.00000 -0.00178 -0.00035 -0.00214 0.46478 D39 -1.10327 -0.00002 -0.00056 0.00046 -0.00007 -1.10334 D40 3.07718 -0.00002 -0.00056 0.00041 -0.00014 3.07704 D41 1.05457 0.00000 -0.00018 0.00046 0.00029 1.05486 D42 0.41352 0.00001 0.00340 0.00015 0.00356 0.41708 D43 -1.72531 0.00001 0.00340 0.00021 0.00362 -1.72169 D44 2.59274 -0.00005 0.00261 -0.00010 0.00251 2.59525 D45 2.39542 0.00005 0.00336 0.00095 0.00430 2.39972 D46 0.25658 0.00005 0.00335 0.00101 0.00437 0.26095 D47 -1.70855 -0.00001 0.00257 0.00070 0.00325 -1.70530 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009950 0.001800 NO RMS Displacement 0.001808 0.001200 NO Predicted change in Energy=-2.257289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570002 1.612930 -0.252438 2 6 0 -3.177830 1.587115 -0.158104 3 6 0 -2.456427 2.781321 0.011157 4 6 0 -3.151626 4.005278 0.063551 5 6 0 -4.548857 4.022903 -0.034743 6 6 0 -5.258088 2.829673 -0.184358 7 1 0 -5.122628 0.682707 -0.378074 8 1 0 -2.650860 0.636145 -0.207987 9 1 0 -5.084772 4.970705 0.003442 10 1 0 -6.344201 2.846288 -0.253517 11 8 0 -1.322653 5.276550 -0.799247 12 16 0 -0.113756 4.115749 -0.696696 13 8 0 0.895389 4.543395 0.275344 14 6 0 -2.373922 5.285785 0.174322 15 1 0 -2.962200 6.182429 -0.107224 16 1 0 -1.946778 5.437708 1.184255 17 6 0 -0.982117 2.744330 0.172477 18 1 0 -0.718045 2.785430 1.252911 19 1 0 -0.541937 1.796202 -0.188446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395604 0.000000 3 C 2.429366 1.405418 0.000000 4 C 2.799101 2.428442 1.408587 0.000000 5 C 2.419877 2.797856 2.433494 1.400795 0.000000 6 C 1.399485 2.423245 2.808891 2.425013 1.396134 7 H 1.089263 2.156056 3.415305 3.888362 3.406464 8 H 2.153879 1.088361 2.165089 3.416952 3.886198 9 H 3.406628 3.887313 3.420768 2.161647 1.089491 10 H 2.160776 3.408889 3.897314 3.411205 2.157670 11 O 4.926093 4.179076 2.858036 2.388660 3.544643 12 S 5.130263 4.009067 2.787447 3.133502 4.485189 13 O 6.223880 5.051592 3.795968 4.088124 5.477854 14 C 4.300553 3.799597 2.511129 1.502262 2.523672 15 H 4.846280 4.600651 3.440545 2.192038 2.680725 16 H 4.855339 4.259634 2.948270 2.181626 3.202881 17 C 3.785966 2.503914 1.483571 2.511697 3.794644 18 H 4.298652 3.078549 2.136339 2.970677 4.226643 19 H 4.032741 2.644347 2.162308 3.428410 4.586636 6 7 8 9 10 6 C 0.000000 7 H 2.159939 0.000000 8 H 3.407310 2.478050 0.000000 9 H 2.156229 4.305103 4.975645 0.000000 10 H 1.088439 2.487738 4.304367 2.483009 0.000000 11 O 4.674714 5.976671 4.862827 3.858936 5.605349 12 S 5.327348 6.080797 4.333980 5.092361 6.373883 13 O 6.404174 7.179721 5.298688 6.001571 7.454631 14 C 3.805200 5.389698 4.673544 2.734443 4.679455 15 H 4.064237 5.915044 5.555929 2.446597 4.752806 16 H 4.431673 5.927641 5.048671 3.385177 5.302827 17 C 4.291683 4.658028 2.715493 4.670877 5.379945 18 H 4.762320 5.146057 3.238738 5.040328 5.824659 19 H 4.828060 4.717898 2.407005 5.545416 5.896879 11 12 13 14 15 11 O 0.000000 12 S 1.679109 0.000000 13 O 2.571376 1.464963 0.000000 14 C 1.432860 2.689983 3.354064 0.000000 15 H 1.996904 3.568231 4.208774 1.108741 0.000000 16 H 2.085614 2.940327 3.115097 1.107023 1.803777 17 C 2.733560 1.841278 2.602354 2.897606 3.977371 18 H 3.283685 2.436367 2.578614 3.187015 4.292528 19 H 3.618760 2.412873 3.134976 3.957899 5.010315 16 17 18 19 16 H 0.000000 17 C 3.034559 0.000000 18 H 2.923881 1.112996 0.000000 19 H 4.137445 1.105880 1.757013 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 2.997787 -0.931418 0.162672 2 6 0 1.724627 -1.489918 0.040812 3 6 0 0.605243 -0.665130 -0.163886 4 6 0 0.779496 0.731354 -0.223777 5 6 0 2.060365 1.284264 -0.097712 6 6 0 3.168634 0.455542 0.087085 7 1 0 3.861290 -1.577507 0.315726 8 1 0 1.601171 -2.569805 0.096781 9 1 0 2.192998 2.364755 -0.141752 10 1 0 4.163361 0.887967 0.177782 11 8 0 -1.418207 1.211379 0.579576 12 16 0 -2.087051 -0.325086 0.473130 13 8 0 -3.158074 -0.325401 -0.526382 14 6 0 -0.426421 1.614751 -0.372654 15 1 0 -0.233934 2.670797 -0.095125 16 1 0 -0.853458 1.582660 -1.393492 17 6 0 -0.737780 -1.266019 -0.354165 18 1 0 -0.969997 -1.338523 -1.440249 19 1 0 -0.790065 -2.307352 0.014430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255043 0.6886065 0.5673386 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 341.1022734833 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000042 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677484215E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 0.000016186 -0.000006320 -0.000000525 2 6 -0.000017916 0.000009217 -0.000003523 3 6 -0.000007678 -0.000010546 0.000004605 4 6 0.000018103 -0.000009150 0.000005252 5 6 -0.000012974 -0.000013959 -0.000008665 6 6 -0.000000269 0.000015262 0.000002395 7 1 -0.000001717 0.000001665 0.000000996 8 1 0.000002789 0.000000403 0.000004310 9 1 -0.000000616 0.000003351 0.000002134 10 1 0.000000321 -0.000002925 -0.000001165 11 8 -0.000051679 0.000014286 0.000026988 12 16 0.000047969 0.000023326 -0.000026364 13 8 0.000000365 -0.000000816 0.000003048 14 6 0.000037524 0.000001377 -0.000037270 15 1 -0.000003923 0.000006244 -0.000001454 16 1 -0.000001559 -0.000007388 0.000004834 17 6 -0.000002832 -0.000044013 0.000075789 18 1 -0.000010534 0.000021471 -0.000014260 19 1 -0.000011559 -0.000001485 -0.000037127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075789 RMS 0.000019715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046650 RMS 0.000008795 Search for a local minimum. Step number 28 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 22 23 24 25 26 27 28 DE= -3.83D-07 DEPred=-2.26D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.27D-02 DXMaxT set to 2.45D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00107 0.00645 0.01569 0.01896 0.01978 Eigenvalues --- 0.02019 0.02127 0.02149 0.02153 0.02193 Eigenvalues --- 0.02309 0.04135 0.04222 0.06225 0.07372 Eigenvalues --- 0.07739 0.09122 0.10676 0.11881 0.12369 Eigenvalues --- 0.13702 0.15295 0.16000 0.16001 0.16080 Eigenvalues --- 0.16809 0.19369 0.21605 0.22005 0.22680 Eigenvalues --- 0.24565 0.25386 0.28118 0.33617 0.33656 Eigenvalues --- 0.33681 0.33703 0.34431 0.35422 0.37346 Eigenvalues --- 0.37800 0.38807 0.39537 0.40674 0.41383 Eigenvalues --- 0.42900 0.45565 0.45942 0.48554 0.52786 Eigenvalues --- 0.55325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.81447547D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12512 -0.14901 0.04893 -0.04680 0.02175 Iteration 1 RMS(Cart)= 0.00060202 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63731 -0.00001 0.00000 -0.00002 -0.00002 2.63728 R2 2.64464 0.00000 -0.00001 0.00001 0.00000 2.64464 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65585 0.00000 0.00002 -0.00002 0.00000 2.65586 R5 2.05670 0.00000 0.00000 0.00000 0.00000 2.05670 R6 2.66184 -0.00001 0.00002 -0.00004 -0.00002 2.66182 R7 2.80354 0.00000 0.00006 -0.00001 0.00005 2.80359 R8 2.64712 0.00001 0.00002 0.00002 0.00003 2.64715 R9 2.83886 0.00000 -0.00001 0.00000 -0.00001 2.83885 R10 2.63831 -0.00001 -0.00001 -0.00001 -0.00002 2.63829 R11 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17306 0.00002 -0.00006 0.00012 0.00006 3.17312 R14 2.70771 -0.00004 0.00000 -0.00012 -0.00012 2.70759 R15 2.76838 0.00000 0.00002 -0.00001 0.00001 2.76839 R16 3.47951 0.00005 0.00013 0.00010 0.00023 3.47974 R17 2.09522 0.00001 0.00005 0.00002 0.00006 2.09528 R18 2.09197 0.00000 0.00000 0.00001 0.00001 2.09198 R19 2.10326 -0.00002 -0.00010 -0.00001 -0.00011 2.10314 R20 2.08981 0.00001 0.00003 0.00001 0.00004 2.08985 A1 2.09816 0.00000 -0.00001 0.00000 -0.00001 2.09815 A2 2.09219 0.00000 0.00000 0.00001 0.00001 2.09221 A3 2.09283 0.00000 0.00000 -0.00001 -0.00001 2.09283 A4 2.09955 0.00000 0.00002 0.00002 0.00004 2.09959 A5 2.08985 0.00000 -0.00002 0.00001 -0.00001 2.08985 A6 2.09375 -0.00001 0.00000 -0.00003 -0.00003 2.09372 A7 2.08229 0.00000 -0.00001 -0.00001 -0.00002 2.08227 A8 2.09671 0.00001 -0.00015 0.00005 -0.00011 2.09660 A9 2.10375 -0.00001 0.00016 -0.00004 0.00013 2.10389 A10 2.09510 0.00000 -0.00003 0.00001 -0.00001 2.09509 A11 2.08048 0.00001 0.00008 -0.00002 0.00007 2.08055 A12 2.10694 0.00000 -0.00006 0.00001 -0.00006 2.10688 A13 2.09841 0.00000 0.00002 0.00000 0.00002 2.09843 A14 2.09339 0.00000 -0.00002 0.00000 -0.00002 2.09337 A15 2.09139 0.00000 -0.00001 0.00000 0.00000 2.09138 A16 2.09268 0.00000 0.00000 -0.00002 -0.00002 2.09266 A17 2.09532 0.00000 0.00000 -0.00001 0.00000 2.09532 A18 2.09517 0.00000 0.00000 0.00002 0.00002 2.09520 A19 2.08425 0.00001 -0.00011 -0.00002 -0.00012 2.08412 A20 1.91205 0.00000 0.00004 -0.00009 -0.00006 1.91199 A21 1.77644 -0.00002 0.00005 -0.00008 -0.00001 1.77643 A22 1.80193 0.00000 0.00001 -0.00008 -0.00007 1.80186 A23 1.90099 0.00001 0.00004 0.00003 0.00008 1.90107 A24 1.97787 0.00000 -0.00001 -0.00005 -0.00006 1.97782 A25 1.96492 -0.00001 0.00005 -0.00007 -0.00002 1.96489 A26 1.79462 -0.00001 -0.00001 0.00004 0.00002 1.79464 A27 1.91523 0.00000 0.00003 0.00000 0.00003 1.91525 A28 1.90224 0.00000 -0.00010 0.00006 -0.00004 1.90220 A29 1.98096 0.00001 0.00013 0.00006 0.00021 1.98117 A30 1.91816 0.00000 -0.00003 0.00002 -0.00002 1.91814 A31 1.96215 -0.00001 -0.00018 -0.00006 -0.00025 1.96190 A32 1.89530 -0.00001 0.00000 -0.00012 -0.00013 1.89518 A33 1.87213 0.00000 -0.00016 -0.00008 -0.00025 1.87188 A34 1.82765 0.00002 0.00025 0.00020 0.00045 1.82810 D1 0.00436 0.00000 -0.00001 0.00000 -0.00001 0.00435 D2 3.13731 0.00000 -0.00002 -0.00005 -0.00007 3.13724 D3 -3.13575 0.00000 0.00000 0.00001 0.00001 -3.13573 D4 -0.00280 0.00000 -0.00001 -0.00003 -0.00005 -0.00285 D5 0.01098 0.00000 0.00006 -0.00005 0.00001 0.01099 D6 -3.13656 0.00000 0.00008 -0.00004 0.00004 -3.13652 D7 -3.13210 0.00000 0.00005 -0.00006 -0.00001 -3.13211 D8 0.00355 0.00000 0.00007 -0.00005 0.00002 0.00357 D9 -0.01715 0.00000 -0.00006 0.00006 0.00000 -0.01716 D10 3.09331 0.00000 -0.00013 0.00011 -0.00002 3.09329 D11 3.13311 0.00000 -0.00005 0.00011 0.00006 3.13316 D12 -0.03961 0.00000 -0.00012 0.00016 0.00004 -0.03957 D13 0.01476 0.00000 0.00008 -0.00007 0.00001 0.01477 D14 -3.08778 0.00000 0.00009 -0.00008 0.00001 -3.08777 D15 -3.09557 0.00000 0.00015 -0.00013 0.00003 -3.09555 D16 0.08507 0.00000 0.00016 -0.00013 0.00003 0.08510 D17 2.46403 0.00000 0.00087 -0.00001 0.00086 2.46489 D18 -1.69307 -0.00001 0.00094 -0.00012 0.00083 -1.69224 D19 0.33518 0.00001 0.00112 0.00010 0.00122 0.33641 D20 -0.70908 0.00000 0.00080 0.00004 0.00084 -0.70823 D21 1.41701 0.00000 0.00088 -0.00006 0.00081 1.41782 D22 -2.83793 0.00001 0.00105 0.00016 0.00121 -2.83672 D23 0.00041 0.00000 -0.00003 0.00002 0.00000 0.00040 D24 -3.13890 0.00000 -0.00004 0.00000 -0.00004 -3.13894 D25 3.10235 0.00000 -0.00003 0.00003 0.00000 3.10235 D26 -0.03696 0.00000 -0.00004 0.00000 -0.00004 -0.03700 D27 0.83997 0.00000 -0.00044 0.00017 -0.00027 0.83970 D28 2.82588 0.00000 -0.00043 0.00021 -0.00023 2.82565 D29 -1.28838 0.00000 -0.00054 0.00019 -0.00035 -1.28873 D30 -2.26229 0.00000 -0.00043 0.00016 -0.00027 -2.26257 D31 -0.27639 0.00000 -0.00043 0.00020 -0.00023 -0.27662 D32 1.89253 0.00000 -0.00053 0.00018 -0.00035 1.89218 D33 -0.01334 0.00000 -0.00004 0.00004 -0.00001 -0.01334 D34 3.13420 0.00000 -0.00006 0.00003 -0.00004 3.13416 D35 3.12597 0.00000 -0.00003 0.00006 0.00003 3.12600 D36 -0.00968 0.00000 -0.00005 0.00005 0.00000 -0.00968 D37 -1.43429 0.00000 0.00105 0.00011 0.00116 -1.43313 D38 0.46478 0.00000 0.00110 -0.00004 0.00106 0.46584 D39 -1.10334 0.00000 -0.00036 -0.00006 -0.00043 -1.10377 D40 3.07704 0.00000 -0.00036 -0.00005 -0.00041 3.07663 D41 1.05486 0.00000 -0.00025 -0.00013 -0.00039 1.05447 D42 0.41708 0.00000 -0.00130 0.00005 -0.00125 0.41583 D43 -1.72169 0.00001 -0.00135 0.00007 -0.00128 -1.72297 D44 2.59525 -0.00001 -0.00156 -0.00006 -0.00162 2.59363 D45 2.39972 0.00000 -0.00124 -0.00010 -0.00134 2.39838 D46 0.26095 0.00001 -0.00129 -0.00008 -0.00137 0.25958 D47 -1.70530 -0.00001 -0.00150 -0.00021 -0.00170 -1.70700 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003473 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-3.696046D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570027 1.612940 -0.252177 2 6 0 -3.177855 1.587119 -0.158022 3 6 0 -2.456374 2.781309 0.011023 4 6 0 -3.151530 4.005278 0.063381 5 6 0 -4.548792 4.022910 -0.034725 6 6 0 -5.258081 2.829702 -0.184120 7 1 0 -5.122693 0.682719 -0.377634 8 1 0 -2.650913 0.636129 -0.207824 9 1 0 -5.084675 4.970735 0.003472 10 1 0 -6.344205 2.846322 -0.253099 11 8 0 -1.322524 5.276482 -0.799475 12 16 0 -0.113278 4.116081 -0.696001 13 8 0 0.894685 4.543926 0.277181 14 6 0 -2.373876 5.285827 0.173907 15 1 0 -2.962234 6.182377 -0.107900 16 1 0 -1.946908 5.438029 1.183882 17 6 0 -0.982023 2.744101 0.172160 18 1 0 -0.717863 2.784395 1.252540 19 1 0 -0.542141 1.796259 -0.189944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395591 0.000000 3 C 2.429380 1.405418 0.000000 4 C 2.799105 2.428416 1.408575 0.000000 5 C 2.419853 2.797811 2.433491 1.400812 0.000000 6 C 1.399485 2.423228 2.808911 2.425034 1.396122 7 H 1.089262 2.156053 3.415318 3.888364 3.406439 8 H 2.153863 1.088361 2.165071 3.416918 3.886154 9 H 3.406611 3.887274 3.420761 2.161653 1.089496 10 H 2.160773 3.408871 3.897334 3.411233 2.157674 11 O 4.926189 4.179128 2.858043 2.388670 3.544727 12 S 5.130819 4.009576 2.787758 3.133674 4.485504 13 O 6.223663 5.051504 3.795690 4.087507 5.477243 14 C 4.300549 3.799605 2.511165 1.502254 2.523637 15 H 4.846191 4.600587 3.440538 2.192015 2.680638 16 H 4.855340 4.259747 2.948443 2.181608 3.202712 17 C 3.785942 2.503858 1.483597 2.511804 3.794732 18 H 4.298331 3.078103 2.136304 2.971093 4.226936 19 H 4.032535 2.644191 2.162174 3.428243 4.586427 6 7 8 9 10 6 C 0.000000 7 H 2.159934 0.000000 8 H 3.407293 2.478045 0.000000 9 H 2.156220 4.305087 4.975605 0.000000 10 H 1.088439 2.487725 4.304348 2.483018 0.000000 11 O 4.674826 5.976780 4.862873 3.859013 5.605487 12 S 5.327831 6.081412 4.334509 5.092590 6.374394 13 O 6.403741 7.179593 5.298809 6.000819 7.454166 14 C 3.805177 5.389694 4.673559 2.734366 4.679426 15 H 4.064131 5.914946 5.555877 2.446474 4.752692 16 H 4.431554 5.927641 5.048833 3.384865 5.302649 17 C 4.291728 4.657974 2.715350 4.670985 5.379989 18 H 4.762313 5.145585 3.237961 5.040764 5.824647 19 H 4.827849 4.717696 2.406894 5.545206 5.896657 11 12 13 14 15 11 O 0.000000 12 S 1.679141 0.000000 13 O 2.571351 1.464966 0.000000 14 C 1.432795 2.689861 3.353294 0.000000 15 H 1.996890 3.568191 4.208163 1.108775 0.000000 16 H 2.085584 2.940018 3.113869 1.107030 1.803785 17 C 2.733673 1.841399 2.602390 2.897866 3.977613 18 H 3.284338 2.436334 2.578291 3.187945 4.293516 19 H 3.618352 2.412797 3.135658 3.957869 5.010150 16 17 18 19 16 H 0.000000 17 C 3.035100 0.000000 18 H 2.925242 1.112936 0.000000 19 H 4.138026 1.105902 1.757285 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 2.997983 -0.931197 0.162391 2 6 0 1.724851 -1.489819 0.040936 3 6 0 0.605304 -0.665188 -0.163518 4 6 0 0.779394 0.731296 -0.223572 5 6 0 2.060264 1.284341 -0.097919 6 6 0 3.168673 0.455771 0.086629 7 1 0 3.861598 -1.577183 0.315245 8 1 0 1.601522 -2.569717 0.096976 9 1 0 2.192768 2.364846 -0.142126 10 1 0 4.163390 0.888295 0.176972 11 8 0 -1.418255 1.211173 0.580045 12 16 0 -2.087442 -0.325131 0.472938 13 8 0 -3.157543 -0.325031 -0.527567 14 6 0 -0.426588 1.614638 -0.372171 15 1 0 -0.234048 2.670682 -0.094534 16 1 0 -0.853689 1.582709 -1.392995 17 6 0 -0.737652 -1.266423 -0.353371 18 1 0 -0.969770 -1.339861 -1.439352 19 1 0 -0.789674 -2.307325 0.016543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255113 0.6885822 0.5673268 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 341.1021974030 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000012 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677948704E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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 0.000011173 -0.000009993 -0.000000547 2 6 -0.000014656 -0.000001844 -0.000001004 3 6 0.000003839 0.000005848 0.000006774 4 6 0.000010788 -0.000015846 -0.000000618 5 6 -0.000006477 -0.000005151 -0.000004927 6 6 -0.000003283 0.000014492 0.000003062 7 1 -0.000001203 0.000000716 0.000000548 8 1 0.000002540 -0.000001829 0.000002058 9 1 0.000000370 0.000001779 0.000000852 10 1 0.000000627 -0.000001568 -0.000002250 11 8 -0.000013657 0.000001929 0.000002581 12 16 0.000006988 0.000008610 0.000001032 13 8 0.000005687 0.000000295 -0.000001609 14 6 0.000003800 0.000020684 -0.000012082 15 1 0.000003776 -0.000001889 0.000000959 16 1 -0.000001319 -0.000007115 0.000006106 17 6 -0.000002955 -0.000020495 0.000005846 18 1 -0.000001711 0.000009031 0.000003268 19 1 -0.000004325 0.000002346 -0.000010049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020684 RMS 0.000007247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012844 RMS 0.000003537 Search for a local minimum. Step number 29 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 22 23 24 25 26 27 28 29 DE= -4.64D-08 DEPred=-3.70D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.71D-03 DXMaxT set to 2.45D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00111 0.00647 0.01689 0.01917 0.01975 Eigenvalues --- 0.02015 0.02127 0.02146 0.02155 0.02199 Eigenvalues --- 0.02312 0.03584 0.04402 0.05701 0.07172 Eigenvalues --- 0.07699 0.09288 0.10624 0.11832 0.12327 Eigenvalues --- 0.13361 0.15314 0.16000 0.16001 0.16080 Eigenvalues --- 0.16874 0.19507 0.21792 0.22009 0.22609 Eigenvalues --- 0.24444 0.25367 0.26735 0.33636 0.33654 Eigenvalues --- 0.33682 0.33702 0.34595 0.35395 0.37323 Eigenvalues --- 0.37805 0.38827 0.39465 0.40857 0.41376 Eigenvalues --- 0.42586 0.44509 0.45581 0.48554 0.52554 Eigenvalues --- 0.55384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.25023005D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10853 -0.03076 -0.12012 0.04643 -0.00408 Iteration 1 RMS(Cart)= 0.00010184 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 -0.00001 -0.00001 -0.00001 -0.00002 2.63727 R2 2.64464 0.00001 0.00001 0.00002 0.00002 2.64467 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65586 0.00001 0.00001 0.00001 0.00002 2.65587 R5 2.05670 0.00000 0.00000 0.00001 0.00001 2.05671 R6 2.66182 -0.00001 0.00001 -0.00002 -0.00001 2.66181 R7 2.80359 0.00000 0.00002 -0.00001 0.00001 2.80360 R8 2.64715 0.00000 0.00001 0.00001 0.00002 2.64717 R9 2.83885 0.00001 0.00000 0.00002 0.00003 2.83887 R10 2.63829 -0.00001 -0.00001 0.00000 -0.00002 2.63827 R11 2.05885 0.00000 0.00000 0.00000 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17312 0.00001 -0.00005 0.00003 -0.00002 3.17310 R14 2.70759 -0.00001 -0.00001 -0.00001 -0.00003 2.70757 R15 2.76839 0.00000 0.00001 -0.00001 0.00000 2.76839 R16 3.47974 0.00001 0.00004 0.00002 0.00006 3.47980 R17 2.09528 0.00000 0.00002 -0.00002 0.00000 2.09529 R18 2.09198 0.00000 0.00000 0.00001 0.00001 2.09200 R19 2.10314 0.00000 -0.00004 0.00002 -0.00002 2.10313 R20 2.08985 0.00000 0.00002 -0.00001 0.00001 2.08986 A1 2.09815 0.00000 0.00000 -0.00001 0.00000 2.09815 A2 2.09221 0.00000 0.00001 0.00001 0.00002 2.09222 A3 2.09283 0.00000 -0.00001 0.00000 -0.00001 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08985 0.00000 0.00000 0.00000 0.00001 2.08985 A6 2.09372 0.00000 -0.00001 -0.00001 -0.00002 2.09370 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09660 0.00000 -0.00002 0.00002 0.00000 2.09660 A9 2.10389 0.00000 0.00002 -0.00001 0.00001 2.10390 A10 2.09509 0.00000 -0.00001 0.00001 0.00000 2.09509 A11 2.08055 0.00001 0.00001 0.00001 0.00002 2.08058 A12 2.10688 -0.00001 0.00000 -0.00002 -0.00002 2.10685 A13 2.09843 0.00000 0.00001 0.00000 0.00001 2.09844 A14 2.09337 0.00000 -0.00001 -0.00001 -0.00002 2.09335 A15 2.09138 0.00000 0.00001 0.00000 0.00001 2.09139 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09532 0.00000 -0.00001 0.00000 -0.00001 2.09530 A18 2.09520 0.00000 0.00001 0.00001 0.00002 2.09521 A19 2.08412 0.00000 -0.00001 0.00001 0.00000 2.08413 A20 1.91199 0.00000 0.00005 0.00001 0.00006 1.91204 A21 1.77643 0.00000 0.00001 0.00000 0.00001 1.77644 A22 1.80186 0.00000 -0.00002 0.00003 0.00001 1.80187 A23 1.90107 0.00000 0.00001 -0.00003 -0.00003 1.90104 A24 1.97782 0.00000 -0.00001 0.00004 0.00004 1.97785 A25 1.96489 -0.00001 0.00000 -0.00007 -0.00007 1.96482 A26 1.79464 0.00000 0.00000 0.00000 0.00000 1.79464 A27 1.91525 0.00001 0.00001 0.00004 0.00005 1.91531 A28 1.90220 0.00000 -0.00001 0.00002 0.00001 1.90221 A29 1.98117 0.00000 0.00002 -0.00001 0.00002 1.98119 A30 1.91814 0.00000 0.00001 0.00000 0.00001 1.91815 A31 1.96190 0.00000 -0.00007 0.00000 -0.00007 1.96183 A32 1.89518 0.00000 -0.00002 -0.00004 -0.00006 1.89512 A33 1.87188 0.00000 -0.00005 -0.00001 -0.00006 1.87182 A34 1.82810 0.00001 0.00012 0.00006 0.00018 1.82828 D1 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D2 3.13724 0.00000 0.00000 -0.00001 -0.00001 3.13723 D3 -3.13573 0.00000 0.00000 -0.00001 -0.00001 -3.13575 D4 -0.00285 0.00000 0.00000 -0.00002 -0.00002 -0.00287 D5 0.01099 0.00000 0.00000 -0.00005 -0.00004 0.01095 D6 -3.13652 0.00000 0.00001 -0.00006 -0.00005 -3.13657 D7 -3.13211 0.00000 0.00001 -0.00004 -0.00003 -3.13214 D8 0.00357 0.00000 0.00001 -0.00005 -0.00004 0.00353 D9 -0.01716 0.00000 0.00001 0.00006 0.00007 -0.01709 D10 3.09329 0.00000 0.00002 0.00010 0.00012 3.09342 D11 3.13316 0.00000 0.00001 0.00007 0.00008 3.13324 D12 -0.03957 0.00000 0.00002 0.00011 0.00013 -0.03944 D13 0.01477 0.00000 -0.00002 -0.00007 -0.00008 0.01469 D14 -3.08777 0.00000 0.00002 -0.00011 -0.00009 -3.08786 D15 -3.09555 0.00000 -0.00003 -0.00011 -0.00014 -3.09569 D16 0.08510 0.00000 0.00001 -0.00015 -0.00015 0.08495 D17 2.46489 0.00000 0.00013 -0.00001 0.00012 2.46501 D18 -1.69224 0.00000 0.00013 -0.00007 0.00005 -1.69218 D19 0.33641 0.00000 0.00024 0.00000 0.00024 0.33665 D20 -0.70823 0.00000 0.00014 0.00003 0.00017 -0.70806 D21 1.41782 0.00000 0.00014 -0.00003 0.00011 1.41793 D22 -2.83672 0.00001 0.00025 0.00005 0.00030 -2.83642 D23 0.00040 0.00000 0.00002 0.00002 0.00004 0.00044 D24 -3.13894 0.00000 0.00000 0.00002 0.00002 -3.13892 D25 3.10235 0.00000 -0.00002 0.00006 0.00005 3.10239 D26 -0.03700 0.00000 -0.00003 0.00006 0.00003 -0.03697 D27 0.83970 0.00000 -0.00006 0.00014 0.00008 0.83978 D28 2.82565 0.00000 -0.00005 0.00014 0.00009 2.82574 D29 -1.28873 0.00000 -0.00008 0.00015 0.00007 -1.28866 D30 -2.26257 0.00000 -0.00002 0.00009 0.00007 -2.26250 D31 -0.27662 0.00000 -0.00002 0.00010 0.00008 -0.27654 D32 1.89218 0.00000 -0.00004 0.00011 0.00007 1.89225 D33 -0.01334 0.00000 -0.00001 0.00004 0.00002 -0.01332 D34 3.13416 0.00000 -0.00001 0.00005 0.00003 3.13420 D35 3.12600 0.00000 0.00000 0.00004 0.00004 3.12604 D36 -0.00968 0.00000 0.00000 0.00005 0.00005 -0.00963 D37 -1.43313 0.00000 0.00018 -0.00015 0.00004 -1.43310 D38 0.46584 0.00000 0.00018 -0.00011 0.00007 0.46591 D39 -1.10377 0.00000 -0.00007 0.00003 -0.00004 -1.10381 D40 3.07663 0.00000 -0.00007 0.00000 -0.00007 3.07656 D41 1.05447 -0.00001 -0.00006 -0.00005 -0.00011 1.05437 D42 0.41583 0.00000 -0.00021 0.00010 -0.00011 0.41572 D43 -1.72297 0.00000 -0.00022 0.00013 -0.00009 -1.72305 D44 2.59363 0.00000 -0.00033 0.00009 -0.00024 2.59339 D45 2.39838 0.00000 -0.00016 0.00012 -0.00004 2.39833 D46 0.25958 0.00001 -0.00017 0.00015 -0.00002 0.25956 D47 -1.70700 0.00000 -0.00028 0.00011 -0.00017 -1.70717 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-6.633299D-09 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) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2152 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8746 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9101 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2977 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7393 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9611 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3053 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1265 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0397 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2068 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7151 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9412 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8274 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9006 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0527 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0459 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4115 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5489 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7822 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2389 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9233 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3205 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5801 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8252 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.736 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9878 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5127 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9014 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4088 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5856 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2509 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7423 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2495 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7506 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6644 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1632 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6296 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7093 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4566 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2045 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.983 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2327 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.517 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2673 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8463 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9161 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3618 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8758 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2279 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9581 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2746 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.5787 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2352 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.532 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0231 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8479 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7514 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1197 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1114 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.8977 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8389 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6355 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8492 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4142 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7646 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5744 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1066 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5544 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1123 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6907 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2413 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2781 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4169 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8251 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7188 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.6042 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4169 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8729 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) -97.804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570027 1.612940 -0.252177 2 6 0 -3.177855 1.587119 -0.158022 3 6 0 -2.456374 2.781309 0.011023 4 6 0 -3.151530 4.005278 0.063381 5 6 0 -4.548792 4.022910 -0.034725 6 6 0 -5.258081 2.829702 -0.184120 7 1 0 -5.122693 0.682719 -0.377634 8 1 0 -2.650913 0.636129 -0.207824 9 1 0 -5.084675 4.970735 0.003472 10 1 0 -6.344205 2.846322 -0.253099 11 8 0 -1.322524 5.276482 -0.799475 12 16 0 -0.113278 4.116081 -0.696001 13 8 0 0.894685 4.543926 0.277181 14 6 0 -2.373876 5.285827 0.173907 15 1 0 -2.962234 6.182377 -0.107900 16 1 0 -1.946908 5.438029 1.183882 17 6 0 -0.982023 2.744101 0.172160 18 1 0 -0.717863 2.784395 1.252540 19 1 0 -0.542141 1.796259 -0.189944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395591 0.000000 3 C 2.429380 1.405418 0.000000 4 C 2.799105 2.428416 1.408575 0.000000 5 C 2.419853 2.797811 2.433491 1.400812 0.000000 6 C 1.399485 2.423228 2.808911 2.425034 1.396122 7 H 1.089262 2.156053 3.415318 3.888364 3.406439 8 H 2.153863 1.088361 2.165071 3.416918 3.886154 9 H 3.406611 3.887274 3.420761 2.161653 1.089496 10 H 2.160773 3.408871 3.897334 3.411233 2.157674 11 O 4.926189 4.179128 2.858043 2.388670 3.544727 12 S 5.130819 4.009576 2.787758 3.133674 4.485504 13 O 6.223663 5.051504 3.795690 4.087507 5.477243 14 C 4.300549 3.799605 2.511165 1.502254 2.523637 15 H 4.846191 4.600587 3.440538 2.192015 2.680638 16 H 4.855340 4.259747 2.948443 2.181608 3.202712 17 C 3.785942 2.503858 1.483597 2.511804 3.794732 18 H 4.298331 3.078103 2.136304 2.971093 4.226936 19 H 4.032535 2.644191 2.162174 3.428243 4.586427 6 7 8 9 10 6 C 0.000000 7 H 2.159934 0.000000 8 H 3.407293 2.478045 0.000000 9 H 2.156220 4.305087 4.975605 0.000000 10 H 1.088439 2.487725 4.304348 2.483018 0.000000 11 O 4.674826 5.976780 4.862873 3.859013 5.605487 12 S 5.327831 6.081412 4.334509 5.092590 6.374394 13 O 6.403741 7.179593 5.298809 6.000819 7.454166 14 C 3.805177 5.389694 4.673559 2.734366 4.679426 15 H 4.064131 5.914946 5.555877 2.446474 4.752692 16 H 4.431554 5.927641 5.048833 3.384865 5.302649 17 C 4.291728 4.657974 2.715350 4.670985 5.379989 18 H 4.762313 5.145585 3.237961 5.040764 5.824647 19 H 4.827849 4.717696 2.406894 5.545206 5.896657 11 12 13 14 15 11 O 0.000000 12 S 1.679141 0.000000 13 O 2.571351 1.464966 0.000000 14 C 1.432795 2.689861 3.353294 0.000000 15 H 1.996890 3.568191 4.208163 1.108775 0.000000 16 H 2.085584 2.940018 3.113869 1.107030 1.803785 17 C 2.733673 1.841399 2.602390 2.897866 3.977613 18 H 3.284338 2.436334 2.578291 3.187945 4.293516 19 H 3.618352 2.412797 3.135658 3.957869 5.010150 16 17 18 19 16 H 0.000000 17 C 3.035100 0.000000 18 H 2.925242 1.112936 0.000000 19 H 4.138026 1.105902 1.757285 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 2.997983 -0.931197 0.162391 2 6 0 1.724851 -1.489819 0.040936 3 6 0 0.605304 -0.665188 -0.163518 4 6 0 0.779394 0.731296 -0.223572 5 6 0 2.060264 1.284341 -0.097919 6 6 0 3.168673 0.455771 0.086629 7 1 0 3.861598 -1.577183 0.315245 8 1 0 1.601522 -2.569717 0.096976 9 1 0 2.192768 2.364846 -0.142126 10 1 0 4.163390 0.888295 0.176972 11 8 0 -1.418255 1.211173 0.580045 12 16 0 -2.087442 -0.325131 0.472938 13 8 0 -3.157543 -0.325031 -0.527567 14 6 0 -0.426588 1.614638 -0.372171 15 1 0 -0.234048 2.670682 -0.094534 16 1 0 -0.853689 1.582709 -1.392995 17 6 0 -0.737652 -1.266423 -0.353371 18 1 0 -0.969770 -1.339861 -1.439352 19 1 0 -0.789674 -2.307325 0.016543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255113 0.6885822 0.5673268 ********************************************************************** 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 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 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 4.207573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904281 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125098 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851095 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 6.558802 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779629 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 6.703615 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020736 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845417 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861589 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611963 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790836 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 0.811358 Mulliken charges: 1 1 C -0.111163 2 C -0.207573 3 C 0.095719 4 C -0.100438 5 C -0.125098 6 C -0.166730 7 H 0.145875 8 H 0.153589 9 H 0.148905 10 H 0.150859 11 O -0.558802 12 S 1.220371 13 O -0.703615 14 C -0.020736 15 H 0.154583 16 H 0.138411 17 C -0.611963 18 H 0.209164 19 H 0.188642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.053984 3 C 0.095719 4 C -0.100438 5 C 0.023807 6 C -0.015870 11 O -0.558802 12 S 1.220371 13 O -0.703615 14 C 0.272258 17 C -0.214158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9706 Y= -0.9228 Z= 0.8327 Tot= 4.1606 N-N= 3.411021974030D+02 E-N=-6.104219747127D+02 KE=-3.436853219946D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|SJ1815|06-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-4.5700269402,1.6129404826,-0.252176953|C ,-3.1778551108,1.5871192198,-0.1580224543|C,-2.4563742026,2.7813089877 ,0.0110231356|C,-3.1515303427,4.0052778892,0.0633814482|C,-4.548791765 ,4.0229098527,-0.0347254871|C,-5.2580809806,2.8297015615,-0.1841198376 |H,-5.1226934758,0.6827186852,-0.3776340486|H,-2.6509127113,0.63612940 62,-0.2078236429|H,-5.0846746244,4.9707348448,0.0034723614|H,-6.344204 9738,2.846321784,-0.2530989611|O,-1.3225243328,5.2764816802,-0.7994753 663|S,-0.1132783266,4.1160807043,-0.6960009965|O,0.8946853988,4.543926 2216,0.2771813742|C,-2.3738764228,5.2858271624,0.1739074505|H,-2.96223 35533,6.1823771264,-0.1079001009|H,-1.9469082136,5.438029365,1.1838821 187|C,-0.9820232947,2.744101153,0.1721597877|H,-0.7178627696,2.7843952 793,1.2525404665|H,-0.542141288,1.7962593739,-0.1899439847||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=9.710e-009|RMSF=7.247e-006 |Dipole=-1.3096525,-0.9397308,-0.2849888|PG=C01 [X(C8H8O2S1)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 6 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:56:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 3 TS comp\SJ1815_SO2_DAPM6(3).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5700269402,1.6129404826,-0.252176953 C,0,-3.1778551108,1.5871192198,-0.1580224543 C,0,-2.4563742026,2.7813089877,0.0110231356 C,0,-3.1515303427,4.0052778892,0.0633814482 C,0,-4.548791765,4.0229098527,-0.0347254871 C,0,-5.2580809806,2.8297015615,-0.1841198376 H,0,-5.1226934758,0.6827186852,-0.3776340486 H,0,-2.6509127113,0.6361294062,-0.2078236429 H,0,-5.0846746244,4.9707348448,0.0034723614 H,0,-6.3442049738,2.846321784,-0.2530989611 O,0,-1.3225243328,5.2764816802,-0.7994753663 S,0,-0.1132783266,4.1160807043,-0.6960009965 O,0,0.8946853988,4.5439262216,0.2771813742 C,0,-2.3738764228,5.2858271624,0.1739074505 H,0,-2.9622335533,6.1823771264,-0.1079001009 H,0,-1.9469082136,5.438029365,1.1838821187 C,0,-0.9820232947,2.744101153,0.1721597877 H,0,-0.7178627696,2.7843952793,1.2525404665 H,0,-0.542141288,1.7962593739,-0.1899439847 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) 1.8414 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1088 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.107 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1129 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2152 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8746 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9101 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2977 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7393 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9611 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3053 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.1265 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0397 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 119.2068 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.7151 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2313 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9412 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.8274 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9006 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0527 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0459 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 119.4115 calculate D2E/DX2 analytically ! ! A20 A(11,12,13) 109.5489 calculate D2E/DX2 analytically ! ! A21 A(11,12,17) 101.7822 calculate D2E/DX2 analytically ! ! A22 A(13,12,17) 103.2389 calculate D2E/DX2 analytically ! ! A23 A(4,14,11) 108.9233 calculate D2E/DX2 analytically ! ! A24 A(4,14,15) 113.3205 calculate D2E/DX2 analytically ! ! A25 A(4,14,16) 112.5801 calculate D2E/DX2 analytically ! ! A26 A(11,14,15) 102.8252 calculate D2E/DX2 analytically ! ! A27 A(11,14,16) 109.736 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.9878 calculate D2E/DX2 analytically ! ! A29 A(3,17,12) 113.5127 calculate D2E/DX2 analytically ! ! A30 A(3,17,18) 109.9014 calculate D2E/DX2 analytically ! ! A31 A(3,17,19) 112.4088 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 108.5856 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 107.2509 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 104.7423 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2495 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.7506 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6644 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1632 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6296 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7093 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.4566 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2045 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.983 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) 177.2327 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.517 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) -2.2673 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8463 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -176.9161 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) -177.3618 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) 4.8758 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,12) 141.2279 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -96.9581 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 19.2746 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,12) -40.5787 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 81.2352 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -162.532 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0231 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.8479 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.7514 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.1197 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,11) 48.1114 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,15) 161.8977 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,16) -73.8389 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,11) -129.6355 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,15) -15.8492 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,16) 108.4142 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7646 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.5744 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.1066 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.5544 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,13) -82.1123 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,17) 26.6907 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,4) -63.2413 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 176.2781 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,16) 60.4169 calculate D2E/DX2 analytically ! ! D42 D(11,12,17,3) 23.8251 calculate D2E/DX2 analytically ! ! D43 D(11,12,17,18) -98.7188 calculate D2E/DX2 analytically ! ! D44 D(11,12,17,19) 148.6042 calculate D2E/DX2 analytically ! ! D45 D(13,12,17,3) 137.4169 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) 14.8729 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) -97.804 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 -4.570027 1.612940 -0.252177 2 6 0 -3.177855 1.587119 -0.158022 3 6 0 -2.456374 2.781309 0.011023 4 6 0 -3.151530 4.005278 0.063381 5 6 0 -4.548792 4.022910 -0.034725 6 6 0 -5.258081 2.829702 -0.184120 7 1 0 -5.122693 0.682719 -0.377634 8 1 0 -2.650913 0.636129 -0.207824 9 1 0 -5.084675 4.970735 0.003472 10 1 0 -6.344205 2.846322 -0.253099 11 8 0 -1.322524 5.276482 -0.799475 12 16 0 -0.113278 4.116081 -0.696001 13 8 0 0.894685 4.543926 0.277181 14 6 0 -2.373876 5.285827 0.173907 15 1 0 -2.962234 6.182377 -0.107900 16 1 0 -1.946908 5.438029 1.183882 17 6 0 -0.982023 2.744101 0.172160 18 1 0 -0.717863 2.784395 1.252540 19 1 0 -0.542141 1.796259 -0.189944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395591 0.000000 3 C 2.429380 1.405418 0.000000 4 C 2.799105 2.428416 1.408575 0.000000 5 C 2.419853 2.797811 2.433491 1.400812 0.000000 6 C 1.399485 2.423228 2.808911 2.425034 1.396122 7 H 1.089262 2.156053 3.415318 3.888364 3.406439 8 H 2.153863 1.088361 2.165071 3.416918 3.886154 9 H 3.406611 3.887274 3.420761 2.161653 1.089496 10 H 2.160773 3.408871 3.897334 3.411233 2.157674 11 O 4.926189 4.179128 2.858043 2.388670 3.544727 12 S 5.130819 4.009576 2.787758 3.133674 4.485504 13 O 6.223663 5.051504 3.795690 4.087507 5.477243 14 C 4.300549 3.799605 2.511165 1.502254 2.523637 15 H 4.846191 4.600587 3.440538 2.192015 2.680638 16 H 4.855340 4.259747 2.948443 2.181608 3.202712 17 C 3.785942 2.503858 1.483597 2.511804 3.794732 18 H 4.298331 3.078103 2.136304 2.971093 4.226936 19 H 4.032535 2.644191 2.162174 3.428243 4.586427 6 7 8 9 10 6 C 0.000000 7 H 2.159934 0.000000 8 H 3.407293 2.478045 0.000000 9 H 2.156220 4.305087 4.975605 0.000000 10 H 1.088439 2.487725 4.304348 2.483018 0.000000 11 O 4.674826 5.976780 4.862873 3.859013 5.605487 12 S 5.327831 6.081412 4.334509 5.092590 6.374394 13 O 6.403741 7.179593 5.298809 6.000819 7.454166 14 C 3.805177 5.389694 4.673559 2.734366 4.679426 15 H 4.064131 5.914946 5.555877 2.446474 4.752692 16 H 4.431554 5.927641 5.048833 3.384865 5.302649 17 C 4.291728 4.657974 2.715350 4.670985 5.379989 18 H 4.762313 5.145585 3.237961 5.040764 5.824647 19 H 4.827849 4.717696 2.406894 5.545206 5.896657 11 12 13 14 15 11 O 0.000000 12 S 1.679141 0.000000 13 O 2.571351 1.464966 0.000000 14 C 1.432795 2.689861 3.353294 0.000000 15 H 1.996890 3.568191 4.208163 1.108775 0.000000 16 H 2.085584 2.940018 3.113869 1.107030 1.803785 17 C 2.733673 1.841399 2.602390 2.897866 3.977613 18 H 3.284338 2.436334 2.578291 3.187945 4.293516 19 H 3.618352 2.412797 3.135658 3.957869 5.010150 16 17 18 19 16 H 0.000000 17 C 3.035100 0.000000 18 H 2.925242 1.112936 0.000000 19 H 4.138026 1.105902 1.757285 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 2.997983 -0.931197 0.162391 2 6 0 1.724851 -1.489819 0.040936 3 6 0 0.605304 -0.665188 -0.163518 4 6 0 0.779394 0.731296 -0.223572 5 6 0 2.060264 1.284341 -0.097919 6 6 0 3.168673 0.455771 0.086629 7 1 0 3.861598 -1.577183 0.315245 8 1 0 1.601522 -2.569717 0.096976 9 1 0 2.192768 2.364846 -0.142126 10 1 0 4.163390 0.888295 0.176972 11 8 0 -1.418255 1.211173 0.580045 12 16 0 -2.087442 -0.325131 0.472938 13 8 0 -3.157543 -0.325031 -0.527567 14 6 0 -0.426588 1.614638 -0.372171 15 1 0 -0.234048 2.670682 -0.094534 16 1 0 -0.853689 1.582709 -1.392995 17 6 0 -0.737652 -1.266423 -0.353371 18 1 0 -0.969770 -1.339861 -1.439352 19 1 0 -0.789674 -2.307325 0.016543 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255113 0.6885822 0.5673268 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 341.1021974030 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_SO2_DAPM6(3).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677948669E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -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=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-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 -1.11125 -1.07099 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01080 0.03007 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22961 0.23363 0.26550 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 4.207573 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904281 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125098 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 0.854125 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851095 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 6.558802 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779629 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 6.703615 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020736 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845417 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861589 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611963 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790836 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 0.811358 Mulliken charges: 1 1 C -0.111163 2 C -0.207573 3 C 0.095719 4 C -0.100438 5 C -0.125098 6 C -0.166730 7 H 0.145875 8 H 0.153589 9 H 0.148905 10 H 0.150859 11 O -0.558802 12 S 1.220371 13 O -0.703615 14 C -0.020736 15 H 0.154583 16 H 0.138411 17 C -0.611963 18 H 0.209164 19 H 0.188642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.053984 3 C 0.095719 4 C -0.100438 5 C 0.023807 6 C -0.015870 11 O -0.558802 12 S 1.220371 13 O -0.703615 14 C 0.272258 17 C -0.214158 APT charges: 1 1 C -0.104366 2 C -0.271617 3 C 0.210360 4 C -0.146012 5 C -0.105656 6 C -0.263751 7 H 0.181975 8 H 0.180915 9 H 0.173437 10 H 0.194149 11 O -0.760372 12 S 1.587686 13 O -0.817158 14 C 0.101555 15 H 0.129595 16 H 0.108400 17 C -0.821065 18 H 0.207817 19 H 0.214084 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077609 2 C -0.090702 3 C 0.210360 4 C -0.146012 5 C 0.067781 6 C -0.069601 11 O -0.760372 12 S 1.587686 13 O -0.817158 14 C 0.339550 17 C -0.399165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9706 Y= -0.9228 Z= 0.8327 Tot= 4.1606 N-N= 3.411021974030D+02 E-N=-6.104219747170D+02 KE=-3.436853219938D+01 Exact polarizability: 142.007 3.482 102.853 8.204 0.299 38.575 Approx polarizability: 106.382 5.824 95.491 10.283 0.274 30.855 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 --- -1.7739 -0.7592 -0.1106 0.3639 0.7904 1.0382 Low frequencies --- 46.0743 115.6897 147.1171 Diagonal vibrational polarizability: 36.8803315 35.4347549 54.2700204 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 -- 46.0743 115.6897 147.1171 Red. masses -- 5.4262 4.9227 3.6122 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5114 3.4716 5.3398 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 0.01 0.02 -0.20 -0.06 -0.03 0.00 -0.09 -0.04 -0.39 16 1 0.05 -0.05 -0.15 -0.23 -0.03 0.08 -0.17 -0.32 -0.11 17 6 -0.01 0.09 -0.25 -0.01 0.01 -0.18 -0.01 -0.09 0.09 18 1 -0.06 0.34 -0.25 0.00 0.20 -0.19 -0.10 -0.26 0.12 19 1 -0.05 0.01 -0.49 -0.02 -0.05 -0.36 0.03 -0.03 0.27 4 5 6 A A A Frequencies -- 236.7087 270.8159 296.5440 Red. masses -- 3.8980 4.8843 5.1625 Frc consts -- 0.1287 0.2111 0.2675 IR Inten -- 13.4637 3.1962 19.9474 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 0.29 -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 -0.11 -0.06 -0.31 -0.12 0.06 -0.29 -0.19 -0.02 -0.46 16 1 0.05 -0.37 -0.12 -0.13 -0.21 -0.06 -0.17 -0.49 -0.05 17 6 0.02 0.02 -0.08 -0.01 0.06 -0.10 -0.03 0.17 0.01 18 1 0.15 0.24 -0.12 -0.04 0.37 -0.13 -0.03 0.29 0.00 19 1 -0.05 -0.04 -0.27 -0.07 -0.04 -0.41 -0.04 0.14 -0.10 7 8 9 A A A Frequencies -- 341.1126 351.4078 431.1276 Red. masses -- 3.8759 4.5280 3.4641 Frc consts -- 0.2657 0.3294 0.3794 IR Inten -- 7.5871 13.1181 39.4500 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 -0.02 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 0.13 -0.10 -0.02 0.23 0.01 0.12 -0.20 0.08 -0.41 16 1 0.01 -0.12 0.07 -0.01 0.23 0.06 -0.18 -0.41 0.01 17 6 -0.03 0.08 -0.09 -0.03 -0.12 -0.05 0.10 -0.02 0.00 18 1 -0.06 0.42 -0.12 -0.03 -0.30 -0.03 0.23 -0.31 0.00 19 1 -0.23 0.00 -0.38 -0.11 -0.05 0.15 0.09 0.06 0.27 10 11 12 A A A Frequencies -- 445.6598 468.6393 558.3122 Red. masses -- 3.0376 3.5956 4.0348 Frc consts -- 0.3555 0.4653 0.7410 IR Inten -- 9.8861 0.2470 5.8665 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 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 16 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 17 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 18 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.05 19 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.02 -0.07 -0.09 0.07 13 14 15 A A A Frequencies -- 578.4887 643.4713 692.1977 Red. masses -- 5.4974 7.7063 4.5211 Frc consts -- 1.0839 1.8800 1.2763 IR Inten -- 5.6313 72.1971 23.6913 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 -0.09 0.17 -0.03 0.46 0.12 -0.31 -0.07 0.20 -0.21 16 1 -0.15 0.26 -0.07 0.00 0.09 0.00 0.21 -0.08 -0.10 17 6 -0.09 -0.11 -0.04 -0.02 0.01 0.08 0.08 -0.10 -0.11 18 1 -0.04 0.10 -0.06 0.12 0.20 0.01 -0.14 -0.22 -0.03 19 1 -0.11 -0.16 -0.24 0.03 -0.09 -0.17 0.25 -0.04 0.05 16 17 18 A A A Frequencies -- 742.8971 798.4087 831.0050 Red. masses -- 4.8002 1.2224 5.2359 Frc consts -- 1.5609 0.4591 2.1303 IR Inten -- 26.7485 50.0073 8.1605 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 0.14 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 0.14 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 -0.02 -0.02 0.08 0.07 -0.05 0.08 -0.21 0.18 -0.04 16 1 -0.13 0.08 0.04 -0.05 0.10 0.01 -0.20 0.20 -0.05 17 6 0.20 -0.37 -0.16 -0.01 0.05 -0.03 0.11 0.00 0.05 18 1 0.25 -0.05 -0.16 -0.04 -0.15 0.00 0.09 0.19 0.03 19 1 0.20 -0.39 -0.39 0.01 0.11 0.18 0.07 -0.05 -0.12 19 20 21 A A A Frequencies -- 862.7615 881.2943 902.3365 Red. masses -- 1.7943 2.9480 1.4703 Frc consts -- 0.7869 1.3490 0.7053 IR Inten -- 82.8355 5.0217 11.7187 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 0.08 -0.05 0.07 -0.30 0.19 -0.10 0.09 -0.07 0.13 16 1 0.03 0.07 -0.03 -0.10 0.00 -0.01 -0.09 0.18 0.00 17 6 0.05 0.09 -0.17 -0.22 -0.02 -0.06 -0.04 0.01 -0.06 18 1 0.21 -0.51 -0.11 -0.24 -0.27 -0.02 0.08 -0.19 -0.05 19 1 0.07 0.29 0.49 -0.42 0.06 0.17 -0.11 0.07 0.13 22 23 24 A A A Frequencies -- 949.1231 971.6016 984.8572 Red. masses -- 1.5611 1.7185 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7948 6.7448 0.6972 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 0.37 -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 -0.20 0.16 -0.23 0.24 -0.21 0.33 0.07 -0.06 0.10 16 1 0.13 -0.33 0.02 -0.13 0.46 -0.05 -0.03 0.14 -0.02 17 6 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 18 1 0.17 -0.11 -0.05 -0.01 0.00 0.00 -0.07 0.03 0.02 19 1 -0.08 0.05 0.08 -0.01 -0.01 -0.02 0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1599 1068.0042 1084.6314 Red. masses -- 1.8448 6.4747 2.4151 Frc consts -- 1.1942 4.3513 1.6740 IR Inten -- 79.0348 151.0069 78.7869 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 0.08 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 -0.07 0.01 -0.16 -0.10 0.14 15 1 -0.10 -0.04 0.15 -0.36 -0.05 0.34 -0.33 -0.05 0.23 16 1 0.09 0.09 -0.04 0.29 0.03 -0.12 0.21 -0.01 -0.04 17 6 0.01 -0.02 0.03 0.04 -0.01 -0.03 -0.03 0.01 -0.03 18 1 0.65 0.06 -0.12 0.10 -0.11 -0.03 -0.59 -0.06 0.11 19 1 -0.60 0.03 0.04 -0.20 0.03 0.10 0.52 -0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0117 1131.3990 1150.4658 Red. masses -- 2.5053 1.3010 1.4232 Frc consts -- 1.7991 0.9812 1.1099 IR Inten -- 7.1173 20.5881 8.3789 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 0.04 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 -0.21 0.02 0.04 -0.48 -0.01 0.34 -0.07 -0.02 0.08 16 1 0.09 -0.10 0.01 0.68 0.01 -0.34 0.15 -0.03 -0.07 17 6 -0.04 -0.03 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.50 -0.01 -0.11 -0.04 0.03 0.01 0.12 -0.02 -0.03 19 1 -0.34 -0.01 -0.03 0.00 -0.01 -0.01 -0.03 -0.01 -0.03 31 32 33 A A A Frequencies -- 1156.8483 1199.9408 1236.7627 Red. masses -- 1.4208 1.1320 1.2292 Frc consts -- 1.1203 0.9603 1.1077 IR Inten -- 9.1026 54.9409 25.8817 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 0.15 -0.07 0.03 0.01 -0.01 0.03 -0.03 0.01 -0.02 16 1 -0.03 0.00 0.02 0.00 -0.02 -0.01 0.06 0.00 -0.03 17 6 -0.05 -0.03 0.00 -0.06 0.06 0.04 -0.03 -0.02 -0.01 18 1 0.02 -0.08 -0.01 0.37 -0.57 -0.02 0.26 0.33 -0.09 19 1 -0.14 -0.05 -0.10 0.34 -0.19 -0.56 0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9152 1265.1532 1268.5838 Red. masses -- 1.2915 1.2154 1.1294 Frc consts -- 1.1812 1.1462 1.0709 IR Inten -- 29.8737 18.2241 26.2407 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 0.00 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 0.01 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 -0.05 -0.05 -0.40 -0.03 0.47 -0.45 0.17 -0.48 16 1 0.27 -0.11 -0.10 -0.50 -0.27 0.21 -0.06 0.67 0.03 17 6 0.02 0.00 0.00 0.05 0.01 0.01 0.04 0.02 0.01 18 1 -0.31 -0.26 0.09 -0.18 -0.11 0.06 -0.10 -0.13 0.04 19 1 -0.45 -0.04 -0.21 -0.28 -0.01 -0.09 -0.14 -0.01 -0.10 37 38 39 A A A Frequencies -- 1272.8760 1294.1433 1354.1181 Red. masses -- 1.8483 1.5706 4.1432 Frc consts -- 1.7644 1.5499 4.4761 IR Inten -- 24.4209 39.6153 5.3382 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 0.04 -0.03 -0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 16 1 0.00 0.14 0.02 -0.27 0.01 0.13 -0.01 0.09 -0.03 17 6 -0.09 -0.06 -0.01 -0.10 -0.02 -0.01 -0.20 -0.07 -0.03 18 1 0.05 0.14 -0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 19 1 -0.07 0.00 0.10 0.30 -0.01 0.08 0.17 -0.05 0.03 40 41 42 A A A Frequencies -- 1490.1816 1532.3271 1638.7751 Red. masses -- 4.9342 5.0440 10.4083 Frc consts -- 6.4557 6.9779 16.4691 IR Inten -- 14.7229 38.9013 4.0090 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 0.07 -0.01 -0.04 0.15 -0.05 0.03 -0.17 0.03 -0.02 16 1 -0.02 0.08 0.00 0.08 -0.06 -0.03 -0.04 0.00 0.02 17 6 0.08 0.00 0.01 0.09 0.06 0.01 0.01 -0.03 0.01 18 1 0.01 0.04 0.00 0.08 0.01 -0.02 -0.03 0.04 0.01 19 1 -0.12 0.01 0.00 0.13 0.03 0.03 -0.23 0.01 -0.04 43 44 45 A A A Frequencies -- 1649.9058 2652.9462 2655.3256 Red. masses -- 10.9570 1.0842 1.0856 Frc consts -- 17.5735 4.4961 4.5099 IR Inten -- 16.7932 67.5634 87.9036 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 -0.06 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 -0.12 0.02 0.01 -0.04 -0.22 -0.04 0.09 0.52 0.10 16 1 0.02 -0.07 -0.02 -0.13 0.01 -0.30 0.28 -0.01 0.68 17 6 -0.03 -0.01 -0.01 -0.01 0.04 -0.07 0.00 0.02 -0.03 18 1 -0.04 -0.02 0.03 0.16 0.08 0.72 0.07 0.03 0.31 19 1 0.00 0.00 -0.02 -0.04 -0.51 0.15 -0.02 -0.23 0.07 46 47 48 A A A Frequencies -- 2719.9727 2734.3102 2747.4243 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6265 4.7569 IR Inten -- 60.4802 89.8127 13.9035 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 0.15 0.76 0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 16 1 -0.23 -0.03 -0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 18 1 0.01 0.00 0.04 0.12 0.03 0.57 0.01 0.00 0.03 19 1 0.00 0.06 -0.02 0.04 0.74 -0.27 0.00 0.05 -0.02 49 50 51 A A A Frequencies -- 2752.0982 2757.7904 2766.7544 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8670 IR Inten -- 64.8444 213.3143 135.7820 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 -0.49 0.03 9 1 0.09 0.70 -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 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 16 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 19 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 ------------------- - 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 -- 744.066302620.952573181.13138 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) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68858 0.56733 Zero-point vibrational energy 356047.4 (Joules/Mol) 85.09737 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.29 166.45 211.67 340.57 389.64 (Kelvin) 426.66 490.78 505.60 620.30 641.20 674.27 803.29 832.32 925.81 995.92 1068.86 1148.73 1195.63 1241.32 1267.98 1298.26 1365.57 1397.92 1416.99 1508.07 1536.62 1560.54 1588.42 1627.83 1655.26 1664.44 1726.45 1779.42 1792.59 1820.27 1825.21 1831.38 1861.98 1948.27 2144.04 2204.67 2357.83 2373.84 3816.99 3820.42 3913.43 3934.06 3952.93 3959.65 3967.84 3980.74 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= 0.100421 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.811 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 24.339 Vibration 1 0.595 1.979 4.979 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 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 0.644999D-46 -46.190441 -106.357420 Total V=0 0.153564D+17 16.186290 37.270310 Vib (Bot) 0.845031D-60 -60.073127 -138.323488 Vib (Bot) 1 0.448837D+01 0.652089 1.501490 Vib (Bot) 2 0.176816D+01 0.247522 0.569940 Vib (Bot) 3 0.137942D+01 0.139696 0.321663 Vib (Bot) 4 0.829599D+00 -0.081132 -0.186813 Vib (Bot) 5 0.713330D+00 -0.146710 -0.337811 Vib (Bot) 6 0.642552D+00 -0.192091 -0.442307 Vib (Bot) 7 0.543968D+00 -0.264427 -0.608865 Vib (Bot) 8 0.524550D+00 -0.280214 -0.645215 Vib (Bot) 9 0.403791D+00 -0.393843 -0.906858 Vib (Bot) 10 0.386146D+00 -0.413248 -0.951539 Vib (Bot) 11 0.360336D+00 -0.443293 -1.020719 Vib (Bot) 12 0.278837D+00 -0.554650 -1.277130 Vib (Bot) 13 0.263813D+00 -0.578704 -1.332515 Vib (V=0) 0.201189D+03 2.303603 5.304243 Vib (V=0) 1 0.501614D+01 0.700369 1.612660 Vib (V=0) 2 0.233750D+01 0.368751 0.849081 Vib (V=0) 3 0.196724D+01 0.293858 0.676632 Vib (V=0) 4 0.146862D+01 0.166911 0.384326 Vib (V=0) 5 0.137111D+01 0.137074 0.315623 Vib (V=0) 6 0.131417D+01 0.118652 0.273206 Vib (V=0) 7 0.123885D+01 0.093019 0.214185 Vib (V=0) 8 0.122467D+01 0.088020 0.202675 Vib (V=0) 9 0.114269D+01 0.057927 0.133383 Vib (V=0) 10 0.113175D+01 0.053751 0.123766 Vib (V=0) 11 0.111631D+01 0.047786 0.110031 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891605D+06 5.950173 13.700779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011175 -0.000009995 -0.000000546 2 6 -0.000014659 -0.000001845 -0.000001004 3 6 0.000003839 0.000005852 0.000006772 4 6 0.000010790 -0.000015848 -0.000000620 5 6 -0.000006480 -0.000005152 -0.000004926 6 6 -0.000003283 0.000014495 0.000003063 7 1 -0.000001203 0.000000716 0.000000548 8 1 0.000002540 -0.000001830 0.000002058 9 1 0.000000370 0.000001779 0.000000852 10 1 0.000000627 -0.000001568 -0.000002249 11 8 -0.000013659 0.000001931 0.000002581 12 16 0.000006988 0.000008609 0.000001028 13 8 0.000005688 0.000000294 -0.000001606 14 6 0.000003801 0.000020684 -0.000012082 15 1 0.000003776 -0.000001889 0.000000959 16 1 -0.000001320 -0.000007115 0.000006106 17 6 -0.000002953 -0.000020496 0.000005848 18 1 -0.000001712 0.000009031 0.000003268 19 1 -0.000004325 0.000002346 -0.000010049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020684 RMS 0.000007248 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012844 RMS 0.000003537 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 0.03304 0.03746 0.04168 0.04468 Eigenvalues --- 0.06088 0.07070 0.08310 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11841 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19374 0.21234 0.24580 0.25087 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27384 Eigenvalues --- 0.27934 0.28123 0.33878 0.38441 0.40293 Eigenvalues --- 0.48161 0.49193 0.52695 0.53122 0.53609 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 61.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023847 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63728 -0.00001 0.00000 -0.00004 -0.00004 2.63724 R2 2.64464 0.00001 0.00000 0.00005 0.00005 2.64469 R3 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65586 0.00001 0.00000 0.00004 0.00004 2.65590 R5 2.05670 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66182 -0.00001 0.00000 -0.00004 -0.00004 2.66178 R7 2.80359 0.00000 0.00000 0.00000 0.00000 2.80359 R8 2.64715 0.00000 0.00000 0.00003 0.00003 2.64719 R9 2.83885 0.00001 0.00000 0.00003 0.00003 2.83888 R10 2.63829 -0.00001 0.00000 -0.00004 -0.00004 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 3.17312 0.00001 0.00000 0.00002 0.00002 3.17314 R14 2.70759 -0.00001 0.00000 -0.00004 -0.00004 2.70755 R15 2.76839 0.00000 0.00000 -0.00001 -0.00001 2.76838 R16 3.47974 0.00001 0.00000 0.00011 0.00011 3.47985 R17 2.09528 0.00000 0.00000 -0.00003 -0.00003 2.09525 R18 2.09198 0.00000 0.00000 0.00002 0.00002 2.09201 R19 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10314 R20 2.08985 0.00000 0.00000 -0.00001 -0.00001 2.08984 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09221 0.00000 0.00000 0.00003 0.00003 2.09224 A3 2.09283 0.00000 0.00000 -0.00003 -0.00003 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A6 2.09372 0.00000 0.00000 -0.00004 -0.00004 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A11 2.08055 0.00001 0.00000 0.00002 0.00002 2.08057 A12 2.10688 -0.00001 0.00000 -0.00003 -0.00003 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09337 0.00000 0.00000 -0.00003 -0.00003 2.09334 A15 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A16 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A17 2.09532 0.00000 0.00000 -0.00003 -0.00003 2.09528 A18 2.09520 0.00000 0.00000 0.00004 0.00004 2.09523 A19 2.08412 0.00000 0.00000 0.00001 0.00001 2.08414 A20 1.91199 0.00000 0.00000 0.00006 0.00006 1.91205 A21 1.77643 0.00000 0.00000 0.00002 0.00002 1.77646 A22 1.80186 0.00000 0.00000 0.00002 0.00002 1.80188 A23 1.90107 0.00000 0.00000 -0.00002 -0.00002 1.90105 A24 1.97782 0.00000 0.00000 0.00006 0.00006 1.97787 A25 1.96489 -0.00001 0.00000 -0.00013 -0.00013 1.96476 A26 1.79464 0.00000 0.00000 0.00002 0.00002 1.79466 A27 1.91525 0.00001 0.00000 0.00005 0.00005 1.91530 A28 1.90220 0.00000 0.00000 0.00004 0.00004 1.90223 A29 1.98117 0.00000 0.00000 0.00000 0.00000 1.98117 A30 1.91814 0.00000 0.00000 0.00002 0.00002 1.91816 A31 1.96190 0.00000 0.00000 -0.00006 -0.00006 1.96184 A32 1.89518 0.00000 0.00000 -0.00007 -0.00007 1.89511 A33 1.87188 0.00000 0.00000 -0.00008 -0.00008 1.87180 A34 1.82810 0.00001 0.00000 0.00020 0.00020 1.82830 D1 0.00435 0.00000 0.00000 0.00001 0.00001 0.00436 D2 3.13724 0.00000 0.00000 0.00000 0.00000 3.13724 D3 -3.13573 0.00000 0.00000 0.00000 0.00000 -3.13574 D4 -0.00285 0.00000 0.00000 -0.00001 -0.00001 -0.00286 D5 0.01099 0.00000 0.00000 -0.00012 -0.00012 0.01087 D6 -3.13652 0.00000 0.00000 -0.00013 -0.00013 -3.13665 D7 -3.13211 0.00000 0.00000 -0.00010 -0.00010 -3.13221 D8 0.00357 0.00000 0.00000 -0.00012 -0.00012 0.00345 D9 -0.01716 0.00000 0.00000 0.00016 0.00016 -0.01700 D10 3.09329 0.00000 0.00000 0.00027 0.00027 3.09356 D11 3.13316 0.00000 0.00000 0.00016 0.00016 3.13333 D12 -0.03957 0.00000 0.00000 0.00028 0.00028 -0.03930 D13 0.01477 0.00000 0.00000 -0.00021 -0.00021 0.01456 D14 -3.08777 0.00000 0.00000 -0.00028 -0.00028 -3.08805 D15 -3.09555 0.00000 0.00000 -0.00032 -0.00032 -3.09587 D16 0.08510 0.00000 0.00000 -0.00039 -0.00039 0.08471 D17 2.46489 0.00000 0.00000 0.00013 0.00013 2.46502 D18 -1.69224 0.00000 0.00000 0.00006 0.00006 -1.69218 D19 0.33641 0.00000 0.00000 0.00028 0.00028 0.33669 D20 -0.70823 0.00000 0.00000 0.00024 0.00024 -0.70799 D21 1.41782 0.00000 0.00000 0.00017 0.00017 1.41800 D22 -2.83672 0.00001 0.00000 0.00040 0.00040 -2.83632 D23 0.00040 0.00000 0.00000 0.00011 0.00011 0.00051 D24 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D25 3.10235 0.00000 0.00000 0.00018 0.00018 3.10252 D26 -0.03700 0.00000 0.00000 0.00015 0.00015 -0.03685 D27 0.83970 0.00000 0.00000 0.00027 0.00027 0.83997 D28 2.82565 0.00000 0.00000 0.00032 0.00032 2.82597 D29 -1.28873 0.00000 0.00000 0.00031 0.00031 -1.28842 D30 -2.26257 0.00000 0.00000 0.00020 0.00020 -2.26237 D31 -0.27662 0.00000 0.00000 0.00025 0.00025 -0.27637 D32 1.89218 0.00000 0.00000 0.00024 0.00024 1.89243 D33 -0.01334 0.00000 0.00000 0.00006 0.00006 -0.01328 D34 3.13416 0.00000 0.00000 0.00007 0.00007 3.13424 D35 3.12600 0.00000 0.00000 0.00009 0.00009 3.12609 D36 -0.00968 0.00000 0.00000 0.00010 0.00010 -0.00957 D37 -1.43313 0.00000 0.00000 -0.00023 -0.00023 -1.43336 D38 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D39 -1.10377 0.00000 0.00000 0.00008 0.00008 -1.10369 D40 3.07663 0.00000 0.00000 0.00000 0.00000 3.07664 D41 1.05447 -0.00001 0.00000 -0.00007 -0.00007 1.05441 D42 0.41583 0.00000 0.00000 0.00005 0.00005 0.41587 D43 -1.72297 0.00000 0.00000 0.00007 0.00007 -1.72290 D44 2.59363 0.00000 0.00000 -0.00009 -0.00009 2.59354 D45 2.39838 0.00000 0.00000 0.00013 0.00013 2.39850 D46 0.25958 0.00001 0.00000 0.00015 0.00015 0.25973 D47 -1.70700 0.00000 0.00000 -0.00001 -0.00001 -1.70701 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.145917D-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) 1.8414 -DE/DX = 0.0 ! ! R17 R(14,15) 1.1088 -DE/DX = 0.0 ! ! R18 R(14,16) 1.107 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1129 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2152 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8746 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9101 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2977 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7393 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9611 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3053 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.1265 -DE/DX = 0.0 ! ! A9 A(4,3,17) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0397 -DE/DX = 0.0 ! ! A11 A(3,4,14) 119.2068 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.7151 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2313 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9412 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.8274 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9006 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0527 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0459 -DE/DX = 0.0 ! ! A19 A(12,11,14) 119.4115 -DE/DX = 0.0 ! ! A20 A(11,12,13) 109.5489 -DE/DX = 0.0 ! ! A21 A(11,12,17) 101.7822 -DE/DX = 0.0 ! ! A22 A(13,12,17) 103.2389 -DE/DX = 0.0 ! ! A23 A(4,14,11) 108.9233 -DE/DX = 0.0 ! ! A24 A(4,14,15) 113.3205 -DE/DX = 0.0 ! ! A25 A(4,14,16) 112.5801 -DE/DX = 0.0 ! ! A26 A(11,14,15) 102.8252 -DE/DX = 0.0 ! ! A27 A(11,14,16) 109.736 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.9878 -DE/DX = 0.0 ! ! A29 A(3,17,12) 113.5127 -DE/DX = 0.0 ! ! A30 A(3,17,18) 109.9014 -DE/DX = 0.0 ! ! A31 A(3,17,19) 112.4088 -DE/DX = 0.0 ! ! A32 A(12,17,18) 108.5856 -DE/DX = 0.0 ! ! A33 A(12,17,19) 107.2509 -DE/DX = 0.0 ! ! A34 A(18,17,19) 104.7423 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2495 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.7506 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6644 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1632 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6296 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7093 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.4566 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2045 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.983 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) 177.2327 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.517 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) -2.2673 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8463 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -176.9161 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) -177.3618 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) 4.8758 -DE/DX = 0.0 ! ! D17 D(2,3,17,12) 141.2279 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -96.9581 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 19.2746 -DE/DX = 0.0 ! ! D20 D(4,3,17,12) -40.5787 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 81.2352 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -162.532 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0231 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.8479 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.7514 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.1197 -DE/DX = 0.0 ! ! D27 D(3,4,14,11) 48.1114 -DE/DX = 0.0 ! ! D28 D(3,4,14,15) 161.8977 -DE/DX = 0.0 ! ! D29 D(3,4,14,16) -73.8389 -DE/DX = 0.0 ! ! D30 D(5,4,14,11) -129.6355 -DE/DX = 0.0 ! ! D31 D(5,4,14,15) -15.8492 -DE/DX = 0.0 ! ! D32 D(5,4,14,16) 108.4142 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7646 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.5744 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.1066 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.5544 -DE/DX = 0.0 ! ! D37 D(14,11,12,13) -82.1123 -DE/DX = 0.0 ! ! D38 D(14,11,12,17) 26.6907 -DE/DX = 0.0 ! ! D39 D(12,11,14,4) -63.2413 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 176.2781 -DE/DX = 0.0 ! ! D41 D(12,11,14,16) 60.4169 -DE/DX = 0.0 ! ! D42 D(11,12,17,3) 23.8251 -DE/DX = 0.0 ! ! D43 D(11,12,17,18) -98.7188 -DE/DX = 0.0 ! ! D44 D(11,12,17,19) 148.6042 -DE/DX = 0.0 ! ! D45 D(13,12,17,3) 137.4169 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) 14.8729 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:57:08 2018.