Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8948. 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 15-Dec-2017 ****************************************** %chk=H:\Exercise 3 TS comp\Cheleotropic SO2 PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.39628 0.0774 0. C -3.00112 0.0774 0. C -2.30359 1.28515 0. C -3.00124 2.49366 -0.0012 C -4.39607 2.49358 -0.00168 C -5.09367 1.28538 -0.00068 H -4.94604 -0.87492 0.00045 H -2.45162 -0.87511 0.00132 H -4.94619 3.44586 -0.00263 H -6.19327 1.28556 -0.00086 C -2.23074 3.82705 -0.00128 H -2.03176 4.12407 1.00723 H -2.81878 4.57875 -0.48506 S -0.16945 2.05357 -1.49079 O 1.00693 1.09087 -2.18235 O -1.43611 2.24148 -2.56278 C -0.76359 1.28526 0.00089 H -0.13338 1.82476 0.67667 H -0.78727 0.25317 0.28219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,17) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,11) 1.54 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,14) 3.1004 estimate D2E/DX2 ! ! R16 R(14,15) 1.67 estimate D2E/DX2 ! ! R17 R(14,16) 1.67 estimate D2E/DX2 ! ! R18 R(14,17) 1.78 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) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,17) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(4,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(4,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(4,11,14) 80.6419 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,14) 119.2066 estimate D2E/DX2 ! ! A24 A(13,11,14) 123.3679 estimate D2E/DX2 ! ! A25 A(11,14,16) 74.9156 estimate D2E/DX2 ! ! A26 A(11,14,17) 67.814 estimate D2E/DX2 ! ! A27 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A29 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(3,17,14) 109.4712 estimate D2E/DX2 ! ! A31 A(3,17,18) 126.1129 estimate D2E/DX2 ! ! A32 A(3,17,19) 88.7363 estimate D2E/DX2 ! ! A33 A(14,17,18) 96.6067 estimate D2E/DX2 ! ! A34 A(14,17,19) 130.094 estimate D2E/DX2 ! ! A35 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A36 L(11,14,15,16,-1) 184.3868 estimate D2E/DX2 ! ! A37 L(11,14,15,16,-2) 180.671 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,17) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9964 estimate D2E/DX2 ! ! D15 D(17,3,4,5) -179.9846 estimate D2E/DX2 ! ! D16 D(17,3,4,11) -0.0151 estimate D2E/DX2 ! ! D17 D(2,3,17,14) 117.2637 estimate D2E/DX2 ! ! D18 D(2,3,17,18) -128.5947 estimate D2E/DX2 ! ! D19 D(2,3,17,19) -15.2276 estimate D2E/DX2 ! ! D20 D(4,3,17,14) -62.7176 estimate D2E/DX2 ! ! D21 D(4,3,17,18) 51.424 estimate D2E/DX2 ! ! D22 D(4,3,17,19) 164.7911 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -179.9563 estimate D2E/DX2 ! ! D26 D(11,4,5,9) 0.0311 estimate D2E/DX2 ! ! D27 D(3,4,11,12) -88.6004 estimate D2E/DX2 ! ! D28 D(3,4,11,13) 151.3996 estimate D2E/DX2 ! ! D29 D(3,4,11,14) 29.1925 estimate D2E/DX2 ! ! D30 D(5,4,11,12) 91.3691 estimate D2E/DX2 ! ! D31 D(5,4,11,13) -28.6309 estimate D2E/DX2 ! ! D32 D(5,4,11,14) -150.838 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(4,11,14,16) 70.0957 estimate D2E/DX2 ! ! D38 D(4,11,14,17) -48.7694 estimate D2E/DX2 ! ! D39 D(12,11,14,16) 177.2477 estimate D2E/DX2 ! ! D40 D(12,11,14,17) 58.3826 estimate D2E/DX2 ! ! D41 D(13,11,14,16) -37.1206 estimate D2E/DX2 ! ! D42 D(13,11,14,17) -155.9857 estimate D2E/DX2 ! ! D43 D(11,14,17,3) 51.9026 estimate D2E/DX2 ! ! D44 D(11,14,17,18) -80.1844 estimate D2E/DX2 ! ! D45 D(11,14,17,19) 157.3931 estimate D2E/DX2 ! ! D46 D(15,14,17,3) -131.8479 estimate D2E/DX2 ! ! D47 D(15,14,17,18) 96.0651 estimate D2E/DX2 ! ! D48 D(15,14,17,19) -26.3574 estimate D2E/DX2 ! ! D49 D(16,14,17,3) -11.8479 estimate D2E/DX2 ! ! D50 D(16,14,17,18) -143.9349 estimate D2E/DX2 ! ! D51 D(16,14,17,19) 93.6426 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.396285 0.077399 0.000000 2 6 0 -3.001125 0.077399 0.000000 3 6 0 -2.303587 1.285150 0.000000 4 6 0 -3.001241 2.493659 -0.001199 5 6 0 -4.396066 2.493581 -0.001678 6 6 0 -5.093667 1.285375 -0.000682 7 1 0 -4.946044 -0.874918 0.000450 8 1 0 -2.451617 -0.875114 0.001315 9 1 0 -4.946188 3.445862 -0.002631 10 1 0 -6.193271 1.285558 -0.000862 11 6 0 -2.230737 3.827047 -0.001282 12 1 0 -2.031764 4.124065 1.007227 13 1 0 -2.818778 4.578753 -0.485064 14 16 0 -0.169450 2.053569 -1.490791 15 8 0 1.006930 1.090875 -2.182347 16 8 0 -1.436110 2.241480 -2.562781 17 6 0 -0.763587 1.285262 0.000888 18 1 0 -0.133382 1.824758 0.676673 19 1 0 -0.787272 0.253173 0.282190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 4.330065 3.827971 2.542941 1.540000 2.542987 12 H 4.793847 4.281317 3.024538 2.148263 3.044058 13 H 4.794372 4.531084 3.368758 2.148263 2.658842 14 S 4.898350 3.761128 2.714307 3.229799 4.502816 15 O 5.914770 4.674856 3.969874 4.773955 5.992935 16 O 4.473670 3.701399 2.869656 3.012462 3.922262 17 C 3.828241 2.542737 1.540000 2.543093 3.828178 18 H 4.656554 3.425653 2.336419 3.021847 4.367833 19 H 3.624294 2.238677 1.855753 3.162554 4.257159 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 2.165516 4.320781 4.989362 0.000000 10 H 1.099604 2.494641 4.320704 2.494420 0.000000 11 C 3.828376 5.429675 4.707347 2.742076 4.707530 12 H 4.295264 5.873369 5.116632 3.158107 5.137266 13 H 4.031883 5.873969 5.487808 2.458059 4.739914 14 S 5.201774 5.797903 4.001481 5.193296 6.252691 15 O 6.481880 6.638286 4.538175 6.762894 7.525933 16 O 4.566859 5.348057 4.161609 4.508386 5.487056 17 C 4.330080 4.707369 2.741654 4.707691 5.429684 18 H 5.035293 5.559428 3.622103 5.123723 6.121442 19 H 4.437398 4.318258 2.030263 5.250807 5.510968 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 S 3.100446 3.741024 3.795653 0.000000 15 O 4.767197 5.348578 5.448129 1.670000 0.000000 16 O 3.115563 4.079692 3.419287 1.670000 2.727099 17 C 2.934826 3.267995 3.912421 1.780000 2.817629 18 H 2.977866 2.999989 4.018144 2.179807 3.164315 19 H 3.864780 4.130163 4.840076 2.601267 3.161463 16 17 18 19 16 O 0.000000 17 C 2.817629 0.000000 18 H 3.516365 1.070000 0.000000 19 H 3.531035 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 2.544320 -1.428810 0.232802 2 6 0 1.252760 -1.534894 -0.284006 3 6 0 0.509828 -0.384106 -0.546609 4 6 0 1.057981 0.873491 -0.291281 5 6 0 2.349060 0.979459 0.225849 6 6 0 3.092455 -0.171751 0.487551 7 1 0 3.130058 -2.336219 0.439354 8 1 0 0.821195 -2.526060 -0.485458 9 1 0 2.781346 1.970451 0.427192 10 1 0 4.110325 -0.087962 0.895043 11 6 0 0.237359 2.143958 -0.581274 12 1 0 0.401894 2.451687 -1.592773 13 1 0 0.542489 2.925075 0.083294 14 16 0 -2.078506 0.179918 0.044890 15 8 0 -3.345584 -0.887478 0.254838 16 8 0 -1.317116 0.435038 1.509164 17 6 0 -0.915498 -0.501068 -1.117895 18 1 0 -1.292624 0.006717 -1.980930 19 1 0 -0.706578 -1.520526 -1.366809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9501187 0.6622119 0.5805453 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 332.6669362325 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) = 0.188465873410 A.U. after 27 cycles NFock= 26 Conv=0.98D-08 -V/T= 1.0056 ********************************************************************** 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 -- -1.13655 -1.07070 -1.01008 -0.99737 -0.92219 Alpha occ. eigenvalues -- -0.91538 -0.88618 -0.80673 -0.78194 -0.73146 Alpha occ. eigenvalues -- -0.65042 -0.62060 -0.59328 -0.57353 -0.56448 Alpha occ. eigenvalues -- -0.53936 -0.53679 -0.52335 -0.50395 -0.49400 Alpha occ. eigenvalues -- -0.47078 -0.46195 -0.43773 -0.38720 -0.38106 Alpha occ. eigenvalues -- -0.37213 -0.36435 -0.35953 -0.30092 Alpha virt. eigenvalues -- -0.12858 -0.01551 -0.01109 0.02557 0.04817 Alpha virt. eigenvalues -- 0.05594 0.07282 0.09193 0.10523 0.13914 Alpha virt. eigenvalues -- 0.14424 0.15321 0.15711 0.16168 0.16631 Alpha virt. eigenvalues -- 0.17732 0.17968 0.18332 0.18673 0.19027 Alpha virt. eigenvalues -- 0.19193 0.19417 0.19801 0.19907 0.20272 Alpha virt. eigenvalues -- 0.20468 0.20863 0.21860 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.091196 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.203594 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.883559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.032666 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141483 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143258 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.844455 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832863 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842668 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.841301 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.176473 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853833 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855664 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.568812 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.739075 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.746446 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.616559 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808154 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.777943 Mulliken charges: 1 1 C -0.091196 2 C -0.203594 3 C 0.116441 4 C -0.032666 5 C -0.141483 6 C -0.143258 7 H 0.155545 8 H 0.167137 9 H 0.157332 10 H 0.158699 11 C -0.176473 12 H 0.146167 13 H 0.144336 14 S 1.431188 15 O -0.739075 16 O -0.746446 17 C -0.616559 18 H 0.191846 19 H 0.222057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064349 2 C -0.036456 3 C 0.116441 4 C -0.032666 5 C 0.015849 6 C 0.015442 11 C 0.114030 14 S 1.431188 15 O -0.739075 16 O -0.746446 17 C -0.202656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7313 Y= 3.0350 Z= -6.0432 Tot= 8.8645 N-N= 3.326669362325D+02 E-N=-5.944822055996D+02 KE=-3.368682830503D+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 0.007632228 -0.013323149 -0.000504753 2 6 -0.010578223 -0.016734786 -0.001280885 3 6 0.039359179 0.025300034 0.007359470 4 6 0.049661541 0.059076820 -0.004473668 5 6 -0.022375129 0.001961532 -0.007848090 6 6 -0.007726781 0.014920122 0.001216394 7 1 0.002502754 0.003590932 -0.000190211 8 1 -0.002809554 0.002689489 -0.000810384 9 1 0.001739134 -0.004274236 -0.000554931 10 1 0.004611826 0.000297990 0.000513723 11 6 -0.075815414 -0.061653233 0.021839373 12 1 0.032009348 0.000101622 -0.001819689 13 1 0.012639715 0.008578107 -0.017658734 14 16 -0.022947018 -0.061289621 -0.153576784 15 8 -0.081742358 0.074852500 0.058967694 16 8 0.091457405 -0.009606686 0.077954374 17 6 -0.054763869 -0.000729225 -0.001903824 18 1 -0.005288247 0.006597388 0.027034019 19 1 0.042433465 -0.030355600 -0.004263092 ------------------------------------------------------------------- Cartesian Forces: Max 0.153576784 RMS 0.038862496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125149471 RMS 0.020108278 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00848 0.01025 0.01327 0.01564 0.01988 Eigenvalues --- 0.02154 0.02155 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.03262 0.03688 0.04382 0.04637 Eigenvalues --- 0.05497 0.06106 0.07571 0.08497 0.08893 Eigenvalues --- 0.09467 0.12863 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17433 0.18945 0.22000 0.22570 Eigenvalues --- 0.23112 0.24608 0.26335 0.27471 0.27947 Eigenvalues --- 0.33709 0.33720 0.33725 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39757 0.39757 Eigenvalues --- 0.40496 0.42179 0.45152 0.46448 0.46466 Eigenvalues --- 0.46496 RFO step: Lambda=-1.09072463D-01 EMin= 8.47866165D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.03782168 RMS(Int)= 0.00151232 Iteration 2 RMS(Cart)= 0.00141018 RMS(Int)= 0.00048021 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00048020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.00340 0.00000 -0.00377 -0.00375 2.63272 R2 2.63584 0.01270 0.00000 0.01275 0.01274 2.64858 R3 2.07796 -0.00436 0.00000 -0.00586 -0.00586 2.07210 R4 2.63562 0.01625 0.00000 0.01727 0.01730 2.65292 R5 2.07805 -0.00373 0.00000 -0.00502 -0.00502 2.07303 R6 2.63697 0.01727 0.00000 0.01830 0.01836 2.65533 R7 2.91018 -0.02195 0.00000 -0.03302 -0.03269 2.87749 R8 2.63584 0.01701 0.00000 0.01799 0.01797 2.65381 R9 2.91018 -0.05948 0.00000 -0.09122 -0.09151 2.81867 R10 2.63643 -0.00566 0.00000 -0.00622 -0.00624 2.63018 R11 2.07825 -0.00457 0.00000 -0.00614 -0.00614 2.07211 R12 2.07795 -0.00461 0.00000 -0.00619 -0.00619 2.07176 R13 2.02201 0.00427 0.00000 0.00531 0.00531 2.02732 R14 2.02201 0.00706 0.00000 0.00880 0.00880 2.03080 R15 5.85899 -0.01057 0.00000 -0.05144 -0.05157 5.80743 R16 3.15584 -0.12515 0.00000 -0.14808 -0.14808 3.00777 R17 3.15584 -0.12049 0.00000 -0.14256 -0.14256 3.01328 R18 3.36371 0.01173 0.00000 0.02054 0.02068 3.38439 R19 2.02201 0.01729 0.00000 0.02153 0.02153 2.04353 R20 2.02201 0.02722 0.00000 0.03390 0.03390 2.05590 A1 2.09437 0.00299 0.00000 0.00371 0.00372 2.09809 A2 2.09435 -0.00188 0.00000 -0.00271 -0.00272 2.09163 A3 2.09447 -0.00111 0.00000 -0.00099 -0.00100 2.09347 A4 2.09455 0.00066 0.00000 0.00090 0.00095 2.09550 A5 2.09406 -0.00146 0.00000 -0.00297 -0.00300 2.09106 A6 2.09458 0.00080 0.00000 0.00207 0.00204 2.09662 A7 2.09429 -0.00432 0.00000 -0.00565 -0.00580 2.08850 A8 2.09462 0.00150 0.00000 0.00269 0.00247 2.09709 A9 2.09427 0.00282 0.00000 0.00296 0.00329 2.09756 A10 2.09429 -0.00180 0.00000 -0.00095 -0.00083 2.09346 A11 2.09407 0.00903 0.00000 0.01213 0.01185 2.10592 A12 2.09483 -0.00723 0.00000 -0.01118 -0.01106 2.08377 A13 2.09448 0.00031 0.00000 -0.00004 -0.00007 2.09440 A14 2.09459 0.00050 0.00000 0.00148 0.00150 2.09609 A15 2.09411 -0.00081 0.00000 -0.00144 -0.00143 2.09269 A16 2.09440 0.00215 0.00000 0.00203 0.00199 2.09639 A17 2.09453 -0.00077 0.00000 -0.00032 -0.00031 2.09422 A18 2.09426 -0.00139 0.00000 -0.00170 -0.00169 2.09256 A19 1.91063 0.01615 0.00000 0.05014 0.04983 1.96046 A20 1.91063 0.00554 0.00000 0.02681 0.02641 1.93705 A21 1.40747 -0.00503 0.00000 -0.00619 -0.00614 1.40133 A22 1.91063 0.01031 0.00000 0.03210 0.02866 1.93930 A23 2.08055 -0.00946 0.00000 -0.04141 -0.04197 2.03858 A24 2.15318 -0.01213 0.00000 -0.03713 -0.03773 2.11545 A25 1.30752 0.00354 0.00000 0.01312 0.01324 1.32076 A26 1.18358 0.00388 0.00000 0.00989 0.00965 1.19322 A27 1.91063 0.00585 0.00000 0.02132 0.02130 1.93193 A28 1.91063 -0.00529 0.00000 -0.00649 -0.00671 1.90392 A29 1.91063 0.00668 0.00000 0.01425 0.01408 1.92472 A30 1.91063 -0.02026 0.00000 -0.03887 -0.03874 1.87189 A31 2.20108 -0.01621 0.00000 -0.04638 -0.04570 2.15539 A32 1.54874 0.03719 0.00000 0.09819 0.09879 1.64754 A33 1.68610 0.02428 0.00000 0.05255 0.05189 1.73799 A34 2.27057 -0.02466 0.00000 -0.07017 -0.06977 2.20080 A35 1.91063 -0.00958 0.00000 -0.01948 -0.01828 1.89235 A36 3.21816 0.00939 0.00000 0.03444 0.03453 3.25269 A37 3.15330 -0.00431 0.00000 -0.02557 -0.02585 3.12745 D1 0.00056 0.00052 0.00000 0.00300 0.00302 0.00359 D2 3.14078 -0.00038 0.00000 0.00213 0.00214 -3.14027 D3 -3.14112 0.00073 0.00000 0.00208 0.00209 -3.13903 D4 -0.00091 -0.00017 0.00000 0.00120 0.00121 0.00030 D5 0.00026 0.00127 0.00000 0.00361 0.00363 0.00389 D6 3.14140 0.00005 0.00000 -0.00064 -0.00063 3.14077 D7 -3.14124 0.00106 0.00000 0.00454 0.00456 -3.13668 D8 -0.00010 -0.00016 0.00000 0.00029 0.00030 0.00020 D9 -0.00099 -0.00222 0.00000 -0.00684 -0.00684 -0.00783 D10 3.14093 -0.00157 0.00000 0.00175 0.00174 -3.14052 D11 -3.14120 -0.00132 0.00000 -0.00596 -0.00594 3.13604 D12 0.00072 -0.00068 0.00000 0.00263 0.00263 0.00335 D13 0.00060 0.00213 0.00000 0.00406 0.00407 0.00467 D14 -3.14153 0.00500 0.00000 0.01426 0.01440 -3.12713 D15 -3.14132 0.00149 0.00000 -0.00453 -0.00451 3.13736 D16 -0.00026 0.00436 0.00000 0.00568 0.00582 0.00556 D17 2.04664 -0.00381 0.00000 -0.01028 -0.01070 2.03594 D18 -2.24440 -0.00009 0.00000 -0.00555 -0.00471 -2.24911 D19 -0.26577 0.01221 0.00000 0.03328 0.03303 -0.23274 D20 -1.09463 -0.00317 0.00000 -0.00169 -0.00208 -1.09671 D21 0.89752 0.00055 0.00000 0.00304 0.00391 0.90143 D22 2.87615 0.01285 0.00000 0.04187 0.04166 2.91780 D23 0.00023 -0.00035 0.00000 0.00255 0.00252 0.00275 D24 -3.14158 0.00043 0.00000 0.00285 0.00284 -3.13874 D25 -3.14083 -0.00322 0.00000 -0.00767 -0.00768 3.13468 D26 0.00054 -0.00245 0.00000 -0.00736 -0.00736 -0.00682 D27 -1.54637 0.01630 0.00000 0.05815 0.05916 -1.48721 D28 2.64242 -0.00962 0.00000 -0.02830 -0.02934 2.61308 D29 0.50951 0.00468 0.00000 0.01230 0.01223 0.52173 D30 1.59469 0.01917 0.00000 0.06836 0.06943 1.66412 D31 -0.49970 -0.00674 0.00000 -0.01808 -0.01907 -0.51877 D32 -2.63262 0.00756 0.00000 0.02251 0.02250 -2.61012 D33 -0.00066 -0.00135 0.00000 -0.00639 -0.00638 -0.00704 D34 3.14138 -0.00013 0.00000 -0.00214 -0.00213 3.13926 D35 3.14116 -0.00213 0.00000 -0.00669 -0.00670 3.13446 D36 0.00001 -0.00091 0.00000 -0.00244 -0.00244 -0.00243 D37 1.22340 -0.00497 0.00000 -0.01421 -0.01407 1.20933 D38 -0.85119 -0.00877 0.00000 -0.01804 -0.01789 -0.86907 D39 3.09356 0.01084 0.00000 0.03993 0.03918 3.13274 D40 1.01897 0.00704 0.00000 0.03610 0.03536 1.05433 D41 -0.64788 -0.00801 0.00000 -0.04120 -0.04051 -0.68839 D42 -2.72246 -0.01182 0.00000 -0.04503 -0.04433 -2.76679 D43 0.90587 -0.00525 0.00000 -0.00676 -0.00666 0.89921 D44 -1.39948 0.00912 0.00000 0.03509 0.03543 -1.36405 D45 2.74703 0.01376 0.00000 0.05460 0.05480 2.80183 D46 -2.30118 -0.01574 0.00000 -0.05073 -0.05077 -2.35195 D47 1.67665 -0.00138 0.00000 -0.00888 -0.00868 1.66797 D48 -0.46002 0.00327 0.00000 0.01063 0.01069 -0.44934 D49 -0.20679 -0.00772 0.00000 -0.01986 -0.01996 -0.22674 D50 -2.51214 0.00664 0.00000 0.02199 0.02213 -2.49000 D51 1.63437 0.01129 0.00000 0.04150 0.04150 1.67587 Item Value Threshold Converged? Maximum Force 0.125149 0.000450 NO RMS Force 0.020108 0.000300 NO Maximum Displacement 0.186184 0.001800 NO RMS Displacement 0.037968 0.001200 NO Predicted change in Energy=-5.233314D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.393239 0.083378 -0.006937 2 6 0 -3.000112 0.073218 -0.001258 3 6 0 -2.288031 1.283041 0.009338 4 6 0 -2.987511 2.501699 0.004613 5 6 0 -4.391811 2.503930 -0.004964 6 6 0 -5.089658 1.299684 -0.006449 7 1 0 -4.945764 -0.863732 -0.012773 8 1 0 -2.461729 -0.882581 -0.002935 9 1 0 -4.940139 3.453473 -0.011369 10 1 0 -6.185965 1.303446 -0.011710 11 6 0 -2.253360 3.800069 -0.002897 12 1 0 -1.978993 4.118825 0.984039 13 1 0 -2.819038 4.559104 -0.511579 14 16 0 -0.225001 2.049009 -1.507505 15 8 0 0.937849 1.174279 -2.152445 16 8 0 -1.448998 2.193022 -2.519290 17 6 0 -0.765361 1.274366 0.014145 18 1 0 -0.167631 1.831985 0.722090 19 1 0 -0.688747 0.216723 0.257312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393176 0.000000 3 C 2.423088 1.403867 0.000000 4 C 2.797227 2.428520 1.405141 0.000000 5 C 2.420553 2.800928 2.432419 1.404334 0.000000 6 C 1.401570 2.422900 2.801721 2.421566 1.391834 7 H 1.096511 2.159530 3.416529 3.893736 3.412927 8 H 2.159589 1.097001 2.172611 3.424887 3.897906 9 H 3.414185 3.897426 3.427081 2.172300 1.096511 10 H 2.168514 3.415147 3.898044 3.415579 2.158749 11 C 4.288694 3.800929 2.517297 1.491576 2.500591 12 H 4.805772 4.287240 3.014501 2.142774 3.067198 13 H 4.771257 4.518450 3.359451 2.127852 2.637047 14 S 4.846609 3.724751 2.672754 3.181649 4.452739 15 O 5.849254 4.620333 3.884770 4.671552 5.897874 16 O 4.408068 3.638682 2.815316 2.971934 3.883123 17 C 3.818428 2.537145 1.522702 2.538579 3.829272 18 H 4.630861 3.411663 2.303357 2.985802 4.338642 19 H 3.716298 2.330206 1.938101 3.251044 4.360365 6 7 8 9 10 6 C 0.000000 7 H 2.168205 0.000000 8 H 3.415889 2.484127 0.000000 9 H 2.158979 4.317209 4.994392 0.000000 10 H 1.096326 2.496950 4.318417 2.484894 0.000000 11 C 3.781075 5.385182 4.687283 2.709056 4.658174 12 H 4.313335 5.883981 5.120664 3.194044 5.159117 13 H 4.004334 5.846274 5.477072 2.443707 4.710136 14 S 5.145828 5.744902 3.982575 5.142321 6.190829 15 O 6.399364 6.583965 4.517543 6.658053 7.439634 16 O 4.512962 5.277665 4.100853 4.479561 5.433061 17 C 4.324419 4.695525 2.744152 4.709345 5.420743 18 H 5.004045 5.535113 3.627315 5.093527 6.085898 19 H 4.539866 4.400287 2.102298 5.350054 5.610057 11 12 13 14 15 11 C 0.000000 12 H 1.072811 0.000000 13 H 1.074655 1.770987 0.000000 14 S 3.073157 3.683532 3.744525 0.000000 15 O 4.658234 5.197677 5.316359 1.591641 0.000000 16 O 3.092222 4.032731 3.392087 1.594559 2.620964 17 C 2.931485 3.241071 3.909409 1.790944 2.757726 18 H 2.957909 2.929041 3.998634 2.240867 3.149224 19 H 3.918685 4.173639 4.897510 2.585907 3.060989 16 17 18 19 16 O 0.000000 17 C 2.780212 0.000000 18 H 3.504111 1.081391 0.000000 19 H 3.491884 1.087938 1.759731 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 2.530523 -1.413305 0.236949 2 6 0 1.244176 -1.536332 -0.283736 3 6 0 0.485722 -0.388447 -0.562932 4 6 0 1.027230 0.882379 -0.305658 5 6 0 2.323157 0.998308 0.222821 6 6 0 3.071323 -0.144930 0.488259 7 1 0 3.120626 -2.312260 0.451410 8 1 0 0.826942 -2.532363 -0.476734 9 1 0 2.747146 1.988694 0.427038 10 1 0 4.083671 -0.052354 0.898763 11 6 0 0.234105 2.116205 -0.576630 12 1 0 0.317172 2.438280 -1.596576 13 1 0 0.505065 2.904574 0.101558 14 16 0 -2.048777 0.166170 0.079197 15 8 0 -3.288257 -0.817206 0.252354 16 8 0 -1.301682 0.381560 1.471344 17 6 0 -0.920964 -0.520531 -1.130745 18 1 0 -1.260526 0.005726 -2.012310 19 1 0 -0.811783 -1.573922 -1.379857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9867429 0.6773510 0.5942295 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 334.5530608468 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000040 -0.001442 -0.001156 Ang= -0.21 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) = 0.129976105493 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 1.0038 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 0.009112058 -0.010101216 -0.000449676 2 6 -0.009884969 -0.010239054 -0.001393799 3 6 0.032798940 0.017623768 0.010886882 4 6 0.039501199 0.041044924 -0.003400220 5 6 -0.020104469 -0.004287898 -0.008736657 6 6 -0.004157488 0.013813350 0.000706075 7 1 0.001445264 0.002752709 -0.000053898 8 1 -0.001785334 0.002630787 -0.000567335 9 1 0.001802002 -0.002849400 -0.000310262 10 1 0.003175436 -0.000305518 0.000708709 11 6 -0.057678779 -0.044122203 0.019649699 12 1 0.028443581 -0.000525138 -0.005546625 13 1 0.011447925 0.007174327 -0.012643414 14 16 -0.021958590 -0.048424710 -0.121965339 15 8 -0.062286045 0.057220666 0.046330946 16 8 0.073108066 -0.003530767 0.059687251 17 6 -0.049277978 -0.006335021 0.005930809 18 1 -0.006203385 0.003569133 0.018150333 19 1 0.032502567 -0.015108739 -0.006983481 ------------------------------------------------------------------- Cartesian Forces: Max 0.121965339 RMS 0.030459555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095726776 RMS 0.015496330 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.85D-02 DEPred=-5.23D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0387D+00 Trust test= 1.12D+00 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07126008 RMS(Int)= 0.01470015 Iteration 2 RMS(Cart)= 0.01420389 RMS(Int)= 0.00302102 Iteration 3 RMS(Cart)= 0.00007297 RMS(Int)= 0.00302015 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00302015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 -0.00589 -0.00750 0.00000 -0.00738 2.62534 R2 2.64858 0.00889 0.02548 0.00000 0.02542 2.67400 R3 2.07210 -0.00311 -0.01172 0.00000 -0.01172 2.06039 R4 2.65292 0.00930 0.03460 0.00000 0.03478 2.68770 R5 2.07303 -0.00317 -0.01003 0.00000 -0.01003 2.06300 R6 2.65533 0.01041 0.03671 0.00000 0.03679 2.69212 R7 2.87749 -0.02341 -0.06538 0.00000 -0.06342 2.81407 R8 2.65381 0.01468 0.03594 0.00000 0.03582 2.68963 R9 2.81867 -0.04000 -0.18301 0.00000 -0.18492 2.63375 R10 2.63018 -0.00698 -0.01249 0.00000 -0.01266 2.61752 R11 2.07211 -0.00337 -0.01228 0.00000 -0.01228 2.05982 R12 2.07176 -0.00318 -0.01239 0.00000 -0.01239 2.05937 R13 2.02732 0.00202 0.01062 0.00000 0.01062 2.03794 R14 2.03080 0.00503 0.01759 0.00000 0.01759 2.04840 R15 5.80743 -0.01154 -0.10314 0.00000 -0.10355 5.70388 R16 3.00777 -0.09573 -0.29615 0.00000 -0.29615 2.71161 R17 3.01328 -0.09431 -0.28513 0.00000 -0.28513 2.72815 R18 3.38439 0.01277 0.04136 0.00000 0.04189 3.42629 R19 2.04353 0.01029 0.04305 0.00000 0.04305 2.08659 R20 2.05590 0.01542 0.06780 0.00000 0.06780 2.12370 A1 2.09809 0.00196 0.00744 0.00000 0.00751 2.10560 A2 2.09163 -0.00083 -0.00544 0.00000 -0.00548 2.08614 A3 2.09347 -0.00112 -0.00200 0.00000 -0.00204 2.09144 A4 2.09550 0.00119 0.00191 0.00000 0.00222 2.09772 A5 2.09106 -0.00087 -0.00600 0.00000 -0.00616 2.08490 A6 2.09662 -0.00032 0.00409 0.00000 0.00393 2.10056 A7 2.08850 -0.00190 -0.01159 0.00000 -0.01248 2.07602 A8 2.09709 -0.00006 0.00494 0.00000 0.00372 2.10081 A9 2.09756 0.00195 0.00658 0.00000 0.00850 2.10606 A10 2.09346 -0.00349 -0.00166 0.00000 -0.00080 2.09266 A11 2.10592 0.00541 0.02370 0.00000 0.02167 2.12758 A12 2.08377 -0.00194 -0.02212 0.00000 -0.02123 2.06254 A13 2.09440 0.00088 -0.00015 0.00000 -0.00043 2.09397 A14 2.09609 -0.00058 0.00300 0.00000 0.00314 2.09923 A15 2.09269 -0.00030 -0.00285 0.00000 -0.00271 2.08998 A16 2.09639 0.00135 0.00398 0.00000 0.00374 2.10012 A17 2.09422 -0.00098 -0.00062 0.00000 -0.00052 2.09370 A18 2.09256 -0.00037 -0.00338 0.00000 -0.00328 2.08928 A19 1.96046 0.01232 0.09966 0.00000 0.09571 2.05617 A20 1.93705 0.00616 0.05282 0.00000 0.04848 1.98553 A21 1.40133 -0.00333 -0.01228 0.00000 -0.01165 1.38968 A22 1.93930 0.00688 0.05733 0.00000 0.03536 1.97466 A23 2.03858 -0.00931 -0.08395 0.00000 -0.08597 1.95261 A24 2.11545 -0.01015 -0.07545 0.00000 -0.07818 2.03727 A25 1.32076 0.00511 0.02647 0.00000 0.02745 1.34821 A26 1.19322 0.00093 0.01929 0.00000 0.01742 1.21064 A27 1.93193 0.00566 0.04260 0.00000 0.04243 1.97436 A28 1.90392 -0.00279 -0.01342 0.00000 -0.01451 1.88941 A29 1.92472 0.00595 0.02816 0.00000 0.02708 1.95180 A30 1.87189 -0.01276 -0.07748 0.00000 -0.07642 1.79547 A31 2.15539 -0.01232 -0.09139 0.00000 -0.08672 2.06867 A32 1.64754 0.02721 0.19759 0.00000 0.19910 1.84663 A33 1.73799 0.01717 0.10377 0.00000 0.09972 1.83771 A34 2.20080 -0.01939 -0.13954 0.00000 -0.13540 2.06540 A35 1.89235 -0.00560 -0.03656 0.00000 -0.03001 1.86234 A36 3.25269 0.01077 0.06907 0.00000 0.06988 3.32257 A37 3.12745 -0.00514 -0.05171 0.00000 -0.05333 3.07412 D1 0.00359 0.00056 0.00604 0.00000 0.00616 0.00975 D2 -3.14027 -0.00015 0.00427 0.00000 0.00427 -3.13600 D3 -3.13903 0.00071 0.00418 0.00000 0.00432 -3.13470 D4 0.00030 0.00000 0.00242 0.00000 0.00243 0.00273 D5 0.00389 0.00097 0.00726 0.00000 0.00741 0.01130 D6 3.14077 0.00016 -0.00126 0.00000 -0.00124 3.13953 D7 -3.13668 0.00082 0.00911 0.00000 0.00926 -3.12743 D8 0.00020 0.00001 0.00060 0.00000 0.00061 0.00081 D9 -0.00783 -0.00183 -0.01367 0.00000 -0.01378 -0.02160 D10 -3.14052 -0.00079 0.00348 0.00000 0.00331 -3.13720 D11 3.13604 -0.00111 -0.01189 0.00000 -0.01185 3.12419 D12 0.00335 -0.00007 0.00526 0.00000 0.00524 0.00858 D13 0.00467 0.00161 0.00814 0.00000 0.00835 0.01302 D14 -3.12713 0.00378 0.02880 0.00000 0.02984 -3.09729 D15 3.13736 0.00055 -0.00901 0.00000 -0.00882 3.12854 D16 0.00556 0.00273 0.01164 0.00000 0.01268 0.01823 D17 2.03594 -0.00382 -0.02140 0.00000 -0.02432 2.01162 D18 -2.24911 0.00054 -0.00942 0.00000 -0.00478 -2.25389 D19 -0.23274 0.00947 0.06606 0.00000 0.06616 -0.16658 D20 -1.09671 -0.00275 -0.00415 0.00000 -0.00683 -1.10353 D21 0.90143 0.00161 0.00783 0.00000 0.01271 0.91414 D22 2.91780 0.01054 0.08331 0.00000 0.08365 3.00145 D23 0.00275 -0.00011 0.00505 0.00000 0.00484 0.00759 D24 -3.13874 0.00023 0.00568 0.00000 0.00561 -3.13314 D25 3.13468 -0.00222 -0.01536 0.00000 -0.01562 3.11905 D26 -0.00682 -0.00187 -0.01473 0.00000 -0.01486 -0.02168 D27 -1.48721 0.01583 0.11831 0.00000 0.12395 -1.36326 D28 2.61308 -0.00731 -0.05868 0.00000 -0.06440 2.54869 D29 0.52173 0.00457 0.02445 0.00000 0.02388 0.54561 D30 1.66412 0.01801 0.13886 0.00000 0.14498 1.80910 D31 -0.51877 -0.00514 -0.03813 0.00000 -0.04337 -0.56214 D32 -2.61012 0.00674 0.04500 0.00000 0.04491 -2.56522 D33 -0.00704 -0.00119 -0.01277 0.00000 -0.01279 -0.01983 D34 3.13926 -0.00037 -0.00426 0.00000 -0.00417 3.13508 D35 3.13446 -0.00153 -0.01340 0.00000 -0.01356 3.12090 D36 -0.00243 -0.00071 -0.00489 0.00000 -0.00494 -0.00737 D37 1.20933 -0.00162 -0.02813 0.00000 -0.02749 1.18184 D38 -0.86907 -0.00519 -0.03577 0.00000 -0.03499 -0.90406 D39 3.13274 0.01056 0.07837 0.00000 0.07279 -3.07765 D40 1.05433 0.00699 0.07073 0.00000 0.06530 1.11963 D41 -0.68839 -0.00664 -0.08102 0.00000 -0.07575 -0.76413 D42 -2.76679 -0.01021 -0.08866 0.00000 -0.08324 -2.85004 D43 0.89921 -0.00193 -0.01332 0.00000 -0.01279 0.88642 D44 -1.36405 0.00900 0.07087 0.00000 0.07275 -1.29129 D45 2.80183 0.01282 0.10960 0.00000 0.11173 2.91355 D46 -2.35195 -0.01411 -0.10154 0.00000 -0.10205 -2.45400 D47 1.66797 -0.00319 -0.01736 0.00000 -0.01650 1.65147 D48 -0.44934 0.00063 0.02138 0.00000 0.02247 -0.42687 D49 -0.22674 -0.00512 -0.03992 0.00000 -0.04070 -0.26744 D50 -2.49000 0.00581 0.04427 0.00000 0.04485 -2.44516 D51 1.67587 0.00963 0.08300 0.00000 0.08382 1.75969 Item Value Threshold Converged? Maximum Force 0.095727 0.000450 NO RMS Force 0.015496 0.000300 NO Maximum Displacement 0.388143 0.001800 NO RMS Displacement 0.076568 0.001200 NO Predicted change in Energy=-7.303776D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387117 0.095822 -0.022266 2 6 0 -2.998284 0.065899 -0.004547 3 6 0 -2.257133 1.279310 0.029784 4 6 0 -2.961083 2.517792 0.018620 5 6 0 -4.384062 2.524841 -0.010268 6 6 0 -5.082034 1.328446 -0.018366 7 1 0 -4.944564 -0.841002 -0.042040 8 1 0 -2.481880 -0.895891 -0.013241 9 1 0 -4.928735 3.468865 -0.026903 10 1 0 -6.171637 1.338976 -0.034349 11 6 0 -2.296395 3.742631 -0.001797 12 1 0 -1.877268 4.103120 0.924160 13 1 0 -2.815039 4.511737 -0.562571 14 16 0 -0.335663 2.034394 -1.534104 15 8 0 0.783439 1.331118 -2.092690 16 8 0 -1.467029 2.101115 -2.428397 17 6 0 -0.768304 1.251959 0.043234 18 1 0 -0.237099 1.837417 0.814116 19 1 0 -0.483351 0.176388 0.201054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389268 0.000000 3 C 2.437250 1.422269 0.000000 4 C 2.810905 2.452285 1.424608 0.000000 5 C 2.429050 2.822553 2.465113 1.423290 0.000000 6 C 1.415021 2.436438 2.825739 2.431944 1.385133 7 H 1.090311 2.147529 3.423912 3.901202 3.412341 8 H 2.147908 1.091691 2.187204 3.447301 3.914041 9 H 3.416253 3.912456 3.454681 2.185925 1.090012 10 H 2.174877 3.419324 3.915484 3.420537 2.145292 11 C 4.203660 3.743129 2.463837 1.393720 2.416907 12 H 4.822188 4.291657 2.986320 2.123186 3.106145 13 H 4.718438 4.484466 3.333276 2.082049 2.591260 14 S 4.738987 3.647474 2.589970 3.088277 4.353407 15 O 5.705021 4.501394 3.708458 4.459515 5.697765 16 O 4.282240 3.515948 2.709665 2.897190 3.812607 17 C 3.799572 2.526229 1.489140 2.532038 3.833640 18 H 4.577700 3.381217 2.237677 2.918187 4.283628 19 H 3.910979 2.525742 2.095727 3.413885 4.558008 6 7 8 9 10 6 C 0.000000 7 H 2.173928 0.000000 8 H 3.421769 2.463465 0.000000 9 H 2.145919 4.309923 5.003837 0.000000 10 H 1.089771 2.501614 4.313860 2.466026 0.000000 11 C 3.686238 5.293781 4.642244 2.646657 4.560276 12 H 4.342545 5.897982 5.121951 3.258566 5.196233 13 H 3.945728 5.784258 5.445658 2.417071 4.648890 14 S 5.032283 5.633483 3.937745 5.042388 6.065597 15 O 6.221463 6.460131 4.466093 6.439439 7.253269 16 O 4.412882 5.142373 3.980571 4.429596 5.333447 17 C 4.314848 4.672141 2.748234 4.714740 5.404590 18 H 4.942214 5.483353 3.632428 5.037896 6.015570 19 H 4.745869 4.582205 2.278118 5.536588 5.810648 11 12 13 14 15 11 C 0.000000 12 H 1.078433 0.000000 13 H 1.083966 1.804647 0.000000 14 S 3.018363 3.563599 3.637088 0.000000 15 O 4.435382 4.885156 5.040500 1.434923 0.000000 16 O 3.044801 3.926317 3.333097 1.443677 2.402124 17 C 2.922420 3.183544 3.896444 1.813113 2.641277 18 H 2.921688 2.799228 3.961443 2.358528 3.122076 19 H 4.005792 4.229079 4.981479 2.546521 2.863463 16 17 18 19 16 O 0.000000 17 C 2.705225 0.000000 18 H 3.477953 1.104174 0.000000 19 H 3.403852 1.123814 1.787596 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 2.499134 -1.384276 0.245235 2 6 0 1.223423 -1.538509 -0.282818 3 6 0 0.436083 -0.396213 -0.596036 4 6 0 0.966766 0.899758 -0.334612 5 6 0 2.272120 1.033973 0.216562 6 6 0 3.027547 -0.094522 0.489367 7 1 0 3.095819 -2.267333 0.475358 8 1 0 0.832931 -2.542714 -0.458539 9 1 0 2.681132 2.022314 0.426365 10 1 0 4.028854 0.013533 0.905671 11 6 0 0.228982 2.058754 -0.568835 12 1 0 0.147507 2.406256 -1.586489 13 1 0 0.430421 2.855142 0.138391 14 16 0 -1.987517 0.138168 0.144605 15 8 0 -3.162056 -0.678534 0.256228 16 8 0 -1.275601 0.280946 1.392400 17 6 0 -0.933962 -0.557003 -1.156985 18 1 0 -1.197295 -0.000027 -2.073301 19 1 0 -1.038404 -1.648923 -1.401441 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0556481 0.7102244 0.6235778 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 338.7159404696 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000151 -0.003120 -0.002092 Ang= 0.43 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) = 0.682320245230E-01 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0020 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 0.012522012 -0.005109070 -0.000128986 2 6 -0.010342894 0.001255132 -0.001824070 3 6 0.016123387 -0.000616003 0.017443010 4 6 0.010083064 -0.011891770 -0.000304873 5 6 -0.018929263 -0.017338159 -0.010356366 6 6 0.002612889 0.012455682 -0.000445556 7 1 -0.000596624 0.001298282 0.000174323 8 1 0.000310152 0.002368926 -0.000016318 9 1 0.002022979 -0.000078510 0.000267149 10 1 0.000301286 -0.001537815 0.001068196 11 6 -0.011217511 0.012092885 0.013112623 12 1 0.021477559 -0.001715907 -0.011274838 13 1 0.008551332 0.005881146 -0.002900111 14 16 -0.025257397 -0.009498755 -0.022379143 15 8 0.021519534 0.004881480 0.005789597 16 8 -0.001583882 0.011352470 -0.001750691 17 6 -0.031595033 -0.011503947 0.019211331 18 1 -0.006081486 -0.001433775 0.002199357 19 1 0.010079901 0.009137708 -0.007884636 ------------------------------------------------------------------- Cartesian Forces: Max 0.031595033 RMS 0.010980565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021390254 RMS 0.006416779 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00876 0.01067 0.01361 0.01568 0.02121 Eigenvalues --- 0.02154 0.02155 0.02155 0.02156 0.02156 Eigenvalues --- 0.02157 0.03326 0.03435 0.04621 0.04952 Eigenvalues --- 0.05760 0.06133 0.07760 0.08023 0.08636 Eigenvalues --- 0.09166 0.13007 0.15998 0.16000 0.16000 Eigenvalues --- 0.16003 0.17168 0.19797 0.21999 0.22387 Eigenvalues --- 0.22918 0.24589 0.25570 0.27221 0.28876 Eigenvalues --- 0.33629 0.33713 0.33724 0.33726 0.36655 Eigenvalues --- 0.37230 0.37230 0.37267 0.37900 0.39878 Eigenvalues --- 0.41012 0.42551 0.45133 0.46429 0.46458 Eigenvalues --- 0.47175 RFO step: Lambda=-3.43743589D-02 EMin= 8.76224975D-03 Quartic linear search produced a step of 0.11578. Iteration 1 RMS(Cart)= 0.08046949 RMS(Int)= 0.00712776 Iteration 2 RMS(Cart)= 0.00678584 RMS(Int)= 0.00332456 Iteration 3 RMS(Cart)= 0.00005714 RMS(Int)= 0.00332405 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00332405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 -0.01093 -0.00085 -0.02364 -0.02434 2.60099 R2 2.67400 0.00250 0.00294 0.00641 0.00936 2.68336 R3 2.06039 -0.00081 -0.00136 -0.00247 -0.00383 2.05656 R4 2.68770 -0.00220 0.00403 -0.00512 -0.00096 2.68674 R5 2.06300 -0.00194 -0.00116 -0.00554 -0.00670 2.05630 R6 2.69212 -0.00107 0.00426 -0.00496 -0.00209 2.69003 R7 2.81407 -0.02003 -0.00734 -0.08132 -0.08798 2.72609 R8 2.68963 0.01311 0.00415 0.02892 0.03292 2.72255 R9 2.63375 0.02139 -0.02141 0.07724 0.05380 2.68755 R10 2.61752 -0.00945 -0.00147 -0.01814 -0.01974 2.59778 R11 2.05982 -0.00108 -0.00142 -0.00323 -0.00465 2.05518 R12 2.05937 -0.00033 -0.00143 -0.00115 -0.00259 2.05678 R13 2.03794 -0.00191 0.00123 -0.00456 -0.00333 2.03461 R14 2.04840 0.00158 0.00204 0.00438 0.00642 2.05481 R15 5.70388 -0.01025 -0.01199 -0.16820 -0.17921 5.52466 R16 2.71161 0.01214 -0.03429 0.02282 -0.01147 2.70014 R17 2.72815 0.00285 -0.03301 0.00097 -0.03204 2.69611 R18 3.42629 0.01716 0.00485 0.06480 0.07020 3.49649 R19 2.08659 -0.00215 0.00498 -0.00445 0.00054 2.08712 R20 2.12370 -0.00730 0.00785 -0.01689 -0.00904 2.11466 A1 2.10560 0.00010 0.00087 -0.00364 -0.00283 2.10278 A2 2.08614 0.00116 -0.00063 0.00821 0.00760 2.09374 A3 2.09144 -0.00126 -0.00024 -0.00459 -0.00481 2.08662 A4 2.09772 0.00250 0.00026 0.00176 0.00208 2.09980 A5 2.08490 0.00019 -0.00071 0.00675 0.00600 2.09091 A6 2.10056 -0.00269 0.00046 -0.00851 -0.00809 2.09247 A7 2.07602 0.00257 -0.00144 0.01855 0.01655 2.09257 A8 2.10081 -0.00153 0.00043 0.01374 0.01395 2.11476 A9 2.10606 -0.00109 0.00098 -0.03351 -0.03308 2.07298 A10 2.09266 -0.00747 -0.00009 -0.02927 -0.02826 2.06440 A11 2.12758 -0.00340 0.00251 -0.01221 -0.01252 2.11507 A12 2.06254 0.01085 -0.00246 0.04090 0.03987 2.10241 A13 2.09397 0.00202 -0.00005 0.01007 0.00949 2.10346 A14 2.09923 -0.00278 0.00036 -0.01437 -0.01381 2.08543 A15 2.08998 0.00076 -0.00031 0.00431 0.00420 2.09418 A16 2.10012 0.00024 0.00043 0.00218 0.00226 2.10238 A17 2.09370 -0.00170 -0.00006 -0.00940 -0.00929 2.08441 A18 2.08928 0.00145 -0.00038 0.00726 0.00705 2.09633 A19 2.05617 0.00493 0.01108 0.07586 0.08047 2.13664 A20 1.98553 0.00807 0.00561 0.07218 0.07237 2.05790 A21 1.38968 -0.00074 -0.00135 0.00204 0.00296 1.39263 A22 1.97466 0.00084 0.00409 0.00858 -0.00868 1.96598 A23 1.95261 -0.00875 -0.00995 -0.12409 -0.13383 1.81878 A24 2.03727 -0.00582 -0.00905 -0.04720 -0.05952 1.97775 A25 1.34821 0.00655 0.00318 0.03935 0.04248 1.39069 A26 1.21064 -0.00228 0.00202 0.00065 -0.00079 1.20984 A27 1.97436 0.00845 0.00491 0.10223 0.10092 2.07528 A28 1.88941 0.00036 -0.00168 0.02962 0.01327 1.90268 A29 1.95180 0.00506 0.00314 0.06963 0.06926 2.02105 A30 1.79547 0.00155 -0.00885 0.00145 -0.00366 1.79181 A31 2.06867 -0.00410 -0.01004 -0.04279 -0.05257 2.01610 A32 1.84663 0.00710 0.02305 0.07543 0.09794 1.94457 A33 1.83771 0.00377 0.01155 0.02692 0.03679 1.87450 A34 2.06540 -0.00983 -0.01568 -0.06933 -0.08511 1.98029 A35 1.86234 0.00031 -0.00347 -0.00164 -0.00349 1.85886 A36 3.32257 0.01500 0.00809 0.14159 0.14340 3.46596 A37 3.07412 -0.00935 -0.00617 -0.15899 -0.17233 2.90179 D1 0.00975 0.00071 0.00071 0.01599 0.01686 0.02661 D2 -3.13600 0.00012 0.00049 0.01748 0.01795 -3.11805 D3 -3.13470 0.00080 0.00050 0.00921 0.00982 -3.12488 D4 0.00273 0.00021 0.00028 0.01070 0.01092 0.01365 D5 0.01130 0.00048 0.00086 -0.00123 -0.00023 0.01106 D6 3.13953 0.00040 -0.00014 0.00161 0.00140 3.14093 D7 -3.12743 0.00039 0.00107 0.00555 0.00675 -3.12068 D8 0.00081 0.00031 0.00007 0.00839 0.00838 0.00919 D9 -0.02160 -0.00148 -0.00159 -0.01158 -0.01365 -0.03525 D10 -3.13720 0.00051 0.00038 0.04249 0.04289 -3.09431 D11 3.12419 -0.00089 -0.00137 -0.01312 -0.01478 3.10941 D12 0.00858 0.00110 0.00061 0.04096 0.04177 0.05035 D13 0.01302 0.00104 0.00097 -0.00756 -0.00590 0.00711 D14 -3.09729 0.00181 0.00346 0.01397 0.01755 -3.07974 D15 3.12854 -0.00097 -0.00102 -0.06107 -0.06040 3.06814 D16 0.01823 -0.00020 0.00147 -0.03955 -0.03695 -0.01871 D17 2.01162 -0.00248 -0.00282 -0.02553 -0.02798 1.98364 D18 -2.25389 0.00122 -0.00055 -0.01287 -0.01159 -2.26549 D19 -0.16658 0.00461 0.00766 0.01713 0.02499 -0.14159 D20 -1.10353 -0.00051 -0.00079 0.02868 0.02721 -1.07632 D21 0.91414 0.00319 0.00147 0.04135 0.04359 0.95774 D22 3.00145 0.00658 0.00968 0.07135 0.08018 3.08163 D23 0.00759 0.00010 0.00056 0.02234 0.02251 0.03010 D24 -3.13314 -0.00021 0.00065 0.00467 0.00520 -3.12794 D25 3.11905 -0.00088 -0.00181 0.00072 -0.00169 3.11736 D26 -0.02168 -0.00119 -0.00172 -0.01695 -0.01899 -0.04067 D27 -1.36326 0.01471 0.01435 0.19224 0.21129 -1.15197 D28 2.54869 -0.00224 -0.00746 0.00164 -0.00901 2.53968 D29 0.54561 0.00441 0.00276 0.05229 0.05530 0.60091 D30 1.80910 0.01578 0.01679 0.21460 0.23645 2.04554 D31 -0.56214 -0.00117 -0.00502 0.02400 0.01615 -0.54599 D32 -2.56522 0.00548 0.00520 0.07465 0.08046 -2.48476 D33 -0.01983 -0.00087 -0.00148 -0.01802 -0.01971 -0.03955 D34 3.13508 -0.00076 -0.00048 -0.02072 -0.02123 3.11385 D35 3.12090 -0.00056 -0.00157 -0.00045 -0.00233 3.11857 D36 -0.00737 -0.00045 -0.00057 -0.00315 -0.00384 -0.01121 D37 1.18184 0.00502 -0.00318 0.04828 0.04334 1.22518 D38 -0.90406 0.00171 -0.00405 -0.01072 -0.01384 -0.91790 D39 -3.07765 0.01015 0.00843 0.13178 0.13303 -2.94463 D40 1.11963 0.00683 0.00756 0.07278 0.07585 1.19548 D41 -0.76413 -0.00366 -0.00877 -0.03342 -0.03739 -0.80153 D42 -2.85004 -0.00698 -0.00964 -0.09242 -0.09457 -2.94461 D43 0.88642 0.00731 -0.00148 0.04404 0.04366 0.93008 D44 -1.29129 0.00945 0.00842 0.07940 0.08837 -1.20293 D45 2.91355 0.01217 0.01294 0.10330 0.11726 3.03082 D46 -2.45400 -0.01091 -0.01181 -0.16361 -0.17612 -2.63012 D47 1.65147 -0.00877 -0.00191 -0.12825 -0.13141 1.52006 D48 -0.42687 -0.00605 0.00260 -0.10435 -0.10251 -0.52938 D49 -0.26744 0.00363 -0.00471 0.03636 0.03294 -0.23450 D50 -2.44516 0.00577 0.00519 0.07172 0.07765 -2.36750 D51 1.75969 0.00849 0.00970 0.09561 0.10655 1.86624 Item Value Threshold Converged? Maximum Force 0.021390 0.000450 NO RMS Force 0.006417 0.000300 NO Maximum Displacement 0.453249 0.001800 NO RMS Displacement 0.082234 0.001200 NO Predicted change in Energy=-2.671698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.399072 0.067680 -0.004734 2 6 0 -3.023623 0.038406 0.036709 3 6 0 -2.281167 1.250084 0.081394 4 6 0 -2.960461 2.500364 0.039868 5 6 0 -4.399032 2.493357 -0.038309 6 6 0 -5.092526 1.306418 -0.035952 7 1 0 -4.962233 -0.863383 -0.023081 8 1 0 -2.502848 -0.917027 0.038129 9 1 0 -4.937251 3.437287 -0.083987 10 1 0 -6.180415 1.309580 -0.069191 11 6 0 -2.242676 3.727709 0.007706 12 1 0 -1.637419 4.064214 0.832114 13 1 0 -2.666150 4.550153 -0.563792 14 16 0 -0.445334 2.035182 -1.558154 15 8 0 0.798723 1.521355 -2.037663 16 8 0 -1.536782 2.159830 -2.468506 17 6 0 -0.838676 1.242751 0.066903 18 1 0 -0.351951 1.844987 0.854455 19 1 0 -0.434345 0.203990 0.165518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376385 0.000000 3 C 2.427143 1.421760 0.000000 4 C 2.826578 2.462770 1.423504 0.000000 5 C 2.425909 2.814988 2.458741 1.440711 0.000000 6 C 1.419974 2.427652 2.814371 2.444781 1.374686 7 H 1.088285 2.138927 3.415520 3.914824 3.403693 8 H 2.137089 1.088145 2.178850 3.447894 3.902829 9 H 3.413235 3.902426 3.444705 2.191087 1.087553 10 H 2.172476 3.404766 3.902609 3.434816 2.139067 11 C 4.248061 3.771164 2.479019 1.422191 2.485079 12 H 4.929435 4.331438 2.982836 2.196297 3.294197 13 H 4.838195 4.565550 3.384513 2.157002 2.740333 14 S 4.681477 3.630189 2.583559 3.015947 4.260468 15 O 5.767412 4.594832 3.748294 4.405231 5.653217 16 O 4.317403 3.603781 2.807799 2.904267 3.769559 17 C 3.749980 2.495065 1.442582 2.466636 3.775079 18 H 4.502912 3.327202 2.161806 2.810230 4.194792 19 H 3.970721 2.597762 2.124180 3.416194 4.582738 6 7 8 9 10 6 C 0.000000 7 H 2.173747 0.000000 8 H 3.414034 2.460731 0.000000 9 H 2.137059 4.301174 4.990118 0.000000 10 H 1.088401 2.491557 4.300441 2.464308 0.000000 11 C 3.739813 5.336203 4.652116 2.711732 4.621586 12 H 4.505190 6.005577 5.117825 3.481547 5.388800 13 H 4.085062 5.905145 5.502639 2.574215 4.805830 14 S 4.944147 5.582160 3.936625 4.931165 5.969478 15 O 6.225741 6.552414 4.599455 6.355237 7.254522 16 O 4.391918 5.182050 4.084550 4.345230 5.295561 17 C 4.255570 4.631158 2.726709 4.651567 5.343891 18 H 4.853445 5.418490 3.594644 4.943791 5.925434 19 H 4.791094 4.655816 2.356185 5.549110 5.856170 11 12 13 14 15 11 C 0.000000 12 H 1.076670 0.000000 13 H 1.087361 1.800827 0.000000 14 S 2.923527 3.354314 3.499409 0.000000 15 O 4.278041 4.542745 4.832313 1.428854 0.000000 16 O 3.014657 3.811941 3.258382 1.426722 2.459239 17 C 2.854774 3.030543 3.830972 1.850263 2.681024 18 H 2.799369 2.564740 3.832083 2.421895 3.129398 19 H 3.963781 4.097934 4.939836 2.514842 2.847791 16 17 18 19 16 O 0.000000 17 C 2.785082 0.000000 18 H 3.541894 1.104458 0.000000 19 H 3.461034 1.119032 1.781655 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 2.549297 -1.308146 0.277106 2 6 0 1.303052 -1.531579 -0.262699 3 6 0 0.471771 -0.436923 -0.626157 4 6 0 0.911611 0.896461 -0.391652 5 6 0 2.207356 1.092516 0.206891 6 6 0 3.007520 0.015935 0.507679 7 1 0 3.187176 -2.150151 0.538835 8 1 0 0.954256 -2.551095 -0.414325 9 1 0 2.557499 2.102624 0.406527 10 1 0 3.995763 0.172862 0.935893 11 6 0 0.072654 2.009263 -0.675288 12 1 0 -0.226913 2.265783 -1.677124 13 1 0 0.140472 2.876985 -0.023511 14 16 0 -1.926519 0.061731 0.195018 15 8 0 -3.177516 -0.628531 0.207928 16 8 0 -1.273884 0.329621 1.435114 17 6 0 -0.859692 -0.648764 -1.139355 18 1 0 -1.099856 -0.112825 -2.074725 19 1 0 -1.054312 -1.733174 -1.335341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0468702 0.7147080 0.6333419 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 338.8856679076 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.019039 -0.000922 -0.014641 Ang= 2.75 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) = 0.424026043063E-01 A.U. after 18 cycles NFock= 17 Conv=0.57D-08 -V/T= 1.0012 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 0.004282445 -0.005433930 -0.000196860 2 6 -0.006611140 -0.002099937 -0.001619641 3 6 -0.003086829 0.002337918 0.011195325 4 6 0.008007375 0.020879522 0.000885455 5 6 -0.001764883 -0.006094977 -0.006266827 6 6 0.000606518 0.008108031 -0.000797257 7 1 -0.001331465 0.000413333 0.000236870 8 1 0.001326414 0.000379302 0.000605163 9 1 0.002020684 0.001289020 0.000100871 10 1 -0.000618590 -0.001146976 0.000552366 11 6 -0.014429375 -0.013825384 0.002196261 12 1 0.010207132 -0.007541707 -0.010539300 13 1 0.002712128 -0.003058934 0.002447895 14 16 -0.014469596 0.005103656 -0.001892635 15 8 0.010886409 0.003557929 0.004074482 16 8 -0.002492875 0.002289436 -0.004872290 17 6 0.000453296 -0.013032166 0.009915160 18 1 0.000378970 0.000783166 -0.001727980 19 1 0.003923383 0.007092699 -0.004297059 ------------------------------------------------------------------- Cartesian Forces: Max 0.020879522 RMS 0.006455494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017950132 RMS 0.003833799 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.58D-02 DEPred=-2.67D-02 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 8.4853D-01 2.0059D+00 Trust test= 9.67D-01 RLast= 6.69D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00891 0.01033 0.01355 0.01544 0.02152 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.02159 Eigenvalues --- 0.02211 0.02625 0.03207 0.04174 0.04884 Eigenvalues --- 0.05651 0.06160 0.07587 0.08184 0.08883 Eigenvalues --- 0.09570 0.12925 0.15967 0.15999 0.16000 Eigenvalues --- 0.16002 0.17435 0.19899 0.21992 0.22466 Eigenvalues --- 0.22979 0.24300 0.25207 0.27691 0.33612 Eigenvalues --- 0.33709 0.33719 0.33725 0.34759 0.36068 Eigenvalues --- 0.37162 0.37230 0.37535 0.38389 0.39978 Eigenvalues --- 0.40607 0.43192 0.45689 0.46167 0.46433 Eigenvalues --- 0.47966 RFO step: Lambda=-2.13935792D-02 EMin= 8.90818071D-03 Quartic linear search produced a step of 0.79829. Iteration 1 RMS(Cart)= 0.10016626 RMS(Int)= 0.02814482 Iteration 2 RMS(Cart)= 0.04160247 RMS(Int)= 0.00595109 Iteration 3 RMS(Cart)= 0.00086405 RMS(Int)= 0.00589303 Iteration 4 RMS(Cart)= 0.00000772 RMS(Int)= 0.00589303 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00589303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60099 -0.00137 -0.01943 0.00468 -0.01462 2.58637 R2 2.68336 0.00483 0.00747 0.01498 0.02229 2.70565 R3 2.05656 0.00033 -0.00306 0.00193 -0.00113 2.05543 R4 2.68674 0.00387 -0.00077 0.01597 0.01549 2.70222 R5 2.05630 0.00030 -0.00535 0.00302 -0.00233 2.05397 R6 2.69003 0.00262 -0.00167 0.00187 -0.00147 2.68857 R7 2.72609 0.00657 -0.07024 0.05173 -0.01891 2.70718 R8 2.72255 -0.00148 0.02628 -0.01436 0.01178 2.73433 R9 2.68755 -0.01795 0.04295 -0.12810 -0.08654 2.60101 R10 2.59778 -0.00280 -0.01576 -0.00293 -0.01899 2.57879 R11 2.05518 0.00011 -0.00371 0.00125 -0.00246 2.05272 R12 2.05678 0.00060 -0.00207 0.00259 0.00052 2.05730 R13 2.03461 -0.00469 -0.00266 -0.01645 -0.01911 2.01550 R14 2.05481 -0.00466 0.00512 -0.01935 -0.01423 2.04059 R15 5.52466 -0.01255 -0.14307 -0.28150 -0.42254 5.10213 R16 2.70014 0.00683 -0.00916 0.00868 -0.00047 2.69967 R17 2.69611 0.00522 -0.02558 0.01085 -0.01473 2.68138 R18 3.49649 0.00762 0.05604 0.02444 0.08026 3.57675 R19 2.08712 -0.00064 0.00043 0.00083 0.00126 2.08839 R20 2.11466 -0.00555 -0.00721 -0.01314 -0.02035 2.09432 A1 2.10278 -0.00097 -0.00226 -0.00421 -0.00661 2.09616 A2 2.09374 0.00187 0.00607 0.01149 0.01760 2.11134 A3 2.08662 -0.00090 -0.00384 -0.00732 -0.01112 2.07550 A4 2.09980 -0.00036 0.00166 -0.00353 -0.00154 2.09826 A5 2.09091 0.00158 0.00479 0.01085 0.01548 2.10639 A6 2.09247 -0.00123 -0.00646 -0.00733 -0.01394 2.07853 A7 2.09257 -0.00010 0.01321 -0.00292 0.00915 2.10172 A8 2.11476 0.00518 0.01113 0.03446 0.04455 2.15930 A9 2.07298 -0.00515 -0.02641 -0.03532 -0.06441 2.00857 A10 2.06440 -0.00058 -0.02256 0.00718 -0.01409 2.05031 A11 2.11507 -0.00038 -0.00999 -0.00582 -0.01841 2.09666 A12 2.10241 0.00092 0.03183 -0.00244 0.02980 2.13221 A13 2.10346 0.00125 0.00758 0.00015 0.00712 2.11058 A14 2.08543 -0.00309 -0.01102 -0.01768 -0.02855 2.05688 A15 2.09418 0.00184 0.00335 0.01743 0.02095 2.11513 A16 2.10238 0.00073 0.00180 0.00290 0.00411 2.10649 A17 2.08441 -0.00156 -0.00742 -0.00842 -0.01555 2.06886 A18 2.09633 0.00083 0.00563 0.00558 0.01149 2.10782 A19 2.13664 0.00064 0.06424 0.00731 0.06233 2.19897 A20 2.05790 -0.00047 0.05778 -0.00990 0.03867 2.09657 A21 1.39263 0.00747 0.00236 0.05896 0.06556 1.45819 A22 1.96598 0.00280 -0.00693 0.02599 -0.01504 1.95093 A23 1.81878 -0.00972 -0.10683 -0.10728 -0.21218 1.60660 A24 1.97775 -0.00325 -0.04752 0.00574 -0.04835 1.92939 A25 1.39069 0.00421 0.03391 0.04128 0.07300 1.46368 A26 1.20984 -0.00251 -0.00063 0.02494 0.01703 1.22687 A27 2.07528 0.00258 0.08056 0.02955 0.09939 2.17466 A28 1.90268 -0.00133 0.01059 -0.00687 -0.02550 1.87718 A29 2.02105 0.00341 0.05529 0.02570 0.07206 2.09312 A30 1.79181 0.00108 -0.00292 -0.01009 -0.00532 1.78649 A31 2.01610 -0.00219 -0.04197 -0.00116 -0.04604 1.97005 A32 1.94457 0.00619 0.07818 0.06525 0.14339 2.08796 A33 1.87450 -0.00174 0.02937 -0.04854 -0.02302 1.85149 A34 1.98029 -0.00446 -0.06794 -0.01476 -0.08581 1.89448 A35 1.85886 0.00051 -0.00278 0.00363 -0.00041 1.85845 A36 3.46596 0.00679 0.11447 0.07083 0.17238 3.63834 A37 2.90179 -0.00303 -0.13757 -0.09918 -0.25105 2.65074 D1 0.02661 0.00035 0.01346 0.01261 0.02640 0.05301 D2 -3.11805 0.00001 0.01433 0.01077 0.02526 -3.09279 D3 -3.12488 0.00041 0.00784 0.00790 0.01586 -3.10902 D4 0.01365 0.00007 0.00871 0.00606 0.01472 0.02836 D5 0.01106 -0.00002 -0.00019 -0.00847 -0.00845 0.00261 D6 3.14093 0.00015 0.00112 -0.00242 -0.00143 3.13950 D7 -3.12068 -0.00009 0.00539 -0.00388 0.00171 -3.11896 D8 0.00919 0.00007 0.00669 0.00217 0.00873 0.01792 D9 -0.03525 -0.00042 -0.01090 -0.00212 -0.01410 -0.04935 D10 -3.09431 0.00081 0.03424 0.05351 0.08861 -3.00570 D11 3.10941 -0.00008 -0.01180 -0.00031 -0.01302 3.09639 D12 0.05035 0.00115 0.03334 0.05532 0.08968 0.14003 D13 0.00711 0.00015 -0.00471 -0.01216 -0.01556 -0.00844 D14 -3.07974 0.00081 0.01401 0.01030 0.02379 -3.05595 D15 3.06814 -0.00058 -0.04822 -0.06321 -0.10495 2.96318 D16 -0.01871 0.00009 -0.02949 -0.04075 -0.06561 -0.08432 D17 1.98364 0.00066 -0.02233 0.03116 0.01010 1.99374 D18 -2.26549 -0.00182 -0.00925 -0.03473 -0.04138 -2.30687 D19 -0.14159 0.00218 0.01995 0.02165 0.04183 -0.09976 D20 -1.07632 0.00166 0.02172 0.08473 0.10475 -0.97158 D21 0.95774 -0.00083 0.03480 0.01884 0.05327 1.01100 D22 3.08163 0.00317 0.06401 0.07522 0.13648 -3.06507 D23 0.03010 0.00022 0.01797 0.01647 0.03380 0.06390 D24 -3.12794 0.00010 0.00415 0.00950 0.01355 -3.11439 D25 3.11736 -0.00048 -0.00135 -0.00593 -0.00800 3.10936 D26 -0.04067 -0.00060 -0.01516 -0.01291 -0.02826 -0.06893 D27 -1.15197 0.00832 0.16867 0.12996 0.30446 -0.84751 D28 2.53968 0.00137 -0.00719 0.07407 0.06661 2.60629 D29 0.60091 0.00133 0.04415 0.03831 0.08476 0.68567 D30 2.04554 0.00905 0.18875 0.15261 0.34716 2.39271 D31 -0.54599 0.00209 0.01289 0.09672 0.10931 -0.43668 D32 -2.48476 0.00205 0.06423 0.06096 0.12746 -2.35730 D33 -0.03955 -0.00032 -0.01574 -0.00642 -0.02260 -0.06214 D34 3.11385 -0.00047 -0.01695 -0.01242 -0.02959 3.08426 D35 3.11857 -0.00015 -0.00186 0.00092 -0.00119 3.11738 D36 -0.01121 -0.00030 -0.00307 -0.00508 -0.00818 -0.01940 D37 1.22518 0.00151 0.03460 -0.01623 0.01481 1.23999 D38 -0.91790 -0.00122 -0.01105 -0.01129 -0.02123 -0.93913 D39 -2.94463 0.00413 0.10619 0.00854 0.10049 -2.84414 D40 1.19548 0.00139 0.06055 0.01348 0.06445 1.25993 D41 -0.80153 -0.00087 -0.02985 -0.02860 -0.04943 -0.85096 D42 -2.94461 -0.00361 -0.07550 -0.02366 -0.08547 -3.03008 D43 0.93008 -0.00092 0.03485 -0.02422 0.00987 0.93994 D44 -1.20293 0.00185 0.07054 0.00476 0.07446 -1.12847 D45 3.03082 0.00494 0.09361 0.04044 0.13268 -3.11969 D46 -2.63012 -0.00840 -0.14059 -0.14178 -0.28135 -2.91147 D47 1.52006 -0.00564 -0.10490 -0.11281 -0.21676 1.30330 D48 -0.52938 -0.00255 -0.08184 -0.07713 -0.15854 -0.68792 D49 -0.23450 -0.00243 0.02630 -0.07797 -0.05241 -0.28691 D50 -2.36750 0.00033 0.06199 -0.04900 0.01218 -2.35532 D51 1.86624 0.00342 0.08506 -0.01331 0.07040 1.93664 Item Value Threshold Converged? Maximum Force 0.017950 0.000450 NO RMS Force 0.003834 0.000300 NO Maximum Displacement 0.763855 0.001800 NO RMS Displacement 0.130919 0.001200 NO Predicted change in Energy=-1.866855D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.445482 0.048854 0.039178 2 6 0 -3.080551 -0.011258 0.120116 3 6 0 -2.308355 1.191537 0.162153 4 6 0 -2.944578 2.459980 0.060033 5 6 0 -4.382955 2.474655 -0.096523 6 6 0 -5.103276 1.315933 -0.069333 7 1 0 -5.046518 -0.857684 0.036795 8 1 0 -2.568730 -0.969401 0.157248 9 1 0 -4.872222 3.438830 -0.201047 10 1 0 -6.189877 1.333975 -0.134105 11 6 0 -2.189144 3.608952 -0.000405 12 1 0 -1.383433 3.864273 0.650121 13 1 0 -2.551502 4.467744 -0.545575 14 16 0 -0.579787 2.105251 -1.561967 15 8 0 0.795479 1.925570 -1.904410 16 8 0 -1.635356 2.224746 -2.502631 17 6 0 -0.878172 1.221497 0.084969 18 1 0 -0.419271 1.859228 0.862153 19 1 0 -0.309506 0.270254 0.082657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368649 0.000000 3 C 2.426553 1.429955 0.000000 4 C 2.840190 2.475706 1.422728 0.000000 5 C 2.430398 2.814774 2.453012 1.446947 0.000000 6 C 1.431767 2.426673 2.807248 2.446540 1.364638 7 H 1.087686 2.142056 3.422361 3.927543 3.400378 8 H 2.138453 1.086912 2.176574 3.451285 3.900940 9 H 3.425164 3.900813 3.428651 2.177642 1.086251 10 H 2.173586 3.397379 3.895416 3.440573 2.137177 11 C 4.215083 3.730289 2.425805 1.376397 2.471574 12 H 4.930194 4.263901 2.870036 2.181149 3.389048 13 H 4.843107 4.559002 3.360585 2.133632 2.743770 14 S 4.662192 3.682777 2.606801 2.889456 4.092442 15 O 5.896377 4.782637 3.800431 4.258245 5.512362 16 O 4.369452 3.737260 2.936243 2.887325 3.660753 17 C 3.755382 2.524163 1.432578 2.409252 3.726507 18 H 4.490558 3.336428 2.122369 2.716887 4.124149 19 H 4.142125 2.785560 2.202380 3.426224 4.635135 6 7 8 9 10 6 C 0.000000 7 H 2.176947 0.000000 8 H 3.420236 2.483228 0.000000 9 H 2.139492 4.306621 4.986678 0.000000 10 H 1.088679 2.477872 4.301527 2.484171 0.000000 11 C 3.708753 5.302529 4.596767 2.695943 4.604265 12 H 4.566057 6.007598 5.001225 3.616232 5.488106 13 H 4.083169 5.909691 5.482409 2.561856 4.819500 14 S 4.828347 5.593453 4.045378 4.696333 5.840100 15 O 6.207614 6.756013 4.893791 6.108538 7.230432 16 O 4.332823 5.252246 4.260131 4.153143 5.210283 17 C 4.228976 4.658372 2.768257 4.577205 5.317410 18 H 4.806531 5.429018 3.621907 4.842965 5.879482 19 H 4.908846 4.869664 2.578062 5.562260 5.979736 11 12 13 14 15 11 C 0.000000 12 H 1.066556 0.000000 13 H 1.079832 1.777147 0.000000 14 S 2.699930 2.938254 3.240693 0.000000 15 O 3.920075 3.877093 4.417167 1.428603 0.000000 16 O 2.912704 3.562493 3.114552 1.418927 2.521176 17 C 2.725047 2.749354 3.706176 1.892737 2.693409 18 H 2.634007 2.234899 3.651365 2.441854 3.022232 19 H 3.832342 3.793719 4.800015 2.478922 2.812383 16 17 18 19 16 O 0.000000 17 C 2.876718 0.000000 18 H 3.596420 1.105126 0.000000 19 H 3.501661 1.108264 1.773273 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 2.673082 -1.123171 0.363173 2 6 0 1.472670 -1.528411 -0.154507 3 6 0 0.531608 -0.562949 -0.631010 4 6 0 0.806777 0.828284 -0.517399 5 6 0 2.056580 1.213169 0.101885 6 6 0 2.965884 0.272579 0.490077 7 1 0 3.410143 -1.848060 0.701311 8 1 0 1.222099 -2.584406 -0.213388 9 1 0 2.261282 2.273926 0.215173 10 1 0 3.927674 0.566416 0.907020 11 6 0 -0.144300 1.752930 -0.884757 12 1 0 -0.698837 1.753587 -1.795817 13 1 0 -0.190294 2.710102 -0.387018 14 16 0 -1.849739 0.004004 0.265183 15 8 0 -3.185615 -0.490513 0.156568 16 8 0 -1.250476 0.447606 1.472434 17 6 0 -0.803647 -0.886783 -1.036601 18 1 0 -1.077938 -0.438601 -2.008816 19 1 0 -1.121488 -1.947662 -1.078582 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1093633 0.7188898 0.6494825 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 340.2674423687 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997891 0.059961 -0.004913 -0.024370 Ang= 7.44 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) = 0.231441476740E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 1.0007 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 -0.001033263 -0.000560088 -0.000761318 2 6 0.001825560 0.001563120 -0.000272749 3 6 -0.001366320 -0.011452285 0.002487310 4 6 -0.015603677 -0.005832705 0.003672231 5 6 -0.000063272 0.000259411 -0.000898285 6 6 -0.000718378 -0.000625684 -0.000117876 7 1 -0.000508149 0.000356033 0.000239992 8 1 0.001123788 -0.000074045 0.001123215 9 1 -0.000287288 0.001228766 -0.000317970 10 1 -0.000451354 -0.000510229 -0.000361029 11 6 0.015872482 0.013386822 -0.014398807 12 1 0.005356924 -0.004024597 -0.001314280 13 1 -0.002302648 0.001791847 0.002823939 14 16 -0.010313815 0.017633152 0.015351474 15 8 -0.001211639 0.002682491 0.000458266 16 8 0.002226485 -0.006138052 -0.007087901 17 6 0.008845992 -0.012462955 0.001004138 18 1 0.004327176 0.001370476 -0.002112900 19 1 -0.005718604 0.001408521 0.000482549 ------------------------------------------------------------------- Cartesian Forces: Max 0.017633152 RMS 0.006206850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019340659 RMS 0.003223006 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.93D-02 DEPred=-1.87D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-01 DXNew= 1.4270D+00 2.9113D+00 Trust test= 1.03D+00 RLast= 9.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00757 0.01012 0.01317 0.01512 0.02068 Eigenvalues --- 0.02154 0.02155 0.02157 0.02157 0.02159 Eigenvalues --- 0.02205 0.02324 0.03149 0.03613 0.04746 Eigenvalues --- 0.05608 0.06434 0.07470 0.08256 0.09256 Eigenvalues --- 0.10514 0.13012 0.15958 0.15996 0.16000 Eigenvalues --- 0.16002 0.17394 0.20111 0.21980 0.22472 Eigenvalues --- 0.22787 0.23943 0.25247 0.28357 0.33602 Eigenvalues --- 0.33710 0.33724 0.33726 0.35838 0.36467 Eigenvalues --- 0.37134 0.37262 0.37796 0.39738 0.39973 Eigenvalues --- 0.40957 0.44568 0.45545 0.46340 0.46508 Eigenvalues --- 0.49054 RFO step: Lambda=-1.38277042D-02 EMin= 7.56512827D-03 Quartic linear search produced a step of 0.37290. Iteration 1 RMS(Cart)= 0.08580297 RMS(Int)= 0.02754805 Iteration 2 RMS(Cart)= 0.03099368 RMS(Int)= 0.00586380 Iteration 3 RMS(Cart)= 0.00755420 RMS(Int)= 0.00200279 Iteration 4 RMS(Cart)= 0.00002881 RMS(Int)= 0.00200275 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00200275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58637 0.00253 -0.00545 0.00181 -0.00371 2.58266 R2 2.70565 0.00149 0.00831 0.00465 0.01290 2.71855 R3 2.05543 -0.00002 -0.00042 -0.00039 -0.00081 2.05462 R4 2.70222 -0.00240 0.00577 -0.00555 0.00023 2.70245 R5 2.05397 0.00063 -0.00087 0.00133 0.00046 2.05442 R6 2.68857 0.01030 -0.00055 0.02221 0.02344 2.71201 R7 2.70718 0.00579 -0.00705 0.00551 -0.00151 2.70567 R8 2.73433 0.00080 0.00439 0.00636 0.01080 2.74513 R9 2.60101 0.01934 -0.03227 0.07816 0.04747 2.64849 R10 2.57879 0.00211 -0.00708 0.00199 -0.00508 2.57372 R11 2.05272 0.00125 -0.00092 0.00360 0.00269 2.05540 R12 2.05730 0.00046 0.00020 0.00140 0.00160 2.05890 R13 2.01550 0.00228 -0.00713 0.00520 -0.00192 2.01357 R14 2.04059 0.00077 -0.00531 0.00195 -0.00335 2.03723 R15 5.10213 -0.01135 -0.15756 -0.33865 -0.49816 4.60397 R16 2.69967 -0.00161 -0.00018 -0.00477 -0.00495 2.69472 R17 2.68138 0.00253 -0.00549 0.00385 -0.00165 2.67974 R18 3.57675 0.00332 0.02993 0.02492 0.05486 3.63161 R19 2.08839 0.00110 0.00047 0.00280 0.00327 2.09166 R20 2.09432 -0.00414 -0.00759 -0.01531 -0.02290 2.07141 A1 2.09616 0.00112 -0.00247 0.00206 -0.00040 2.09577 A2 2.11134 0.00005 0.00656 0.00428 0.01082 2.12217 A3 2.07550 -0.00117 -0.00415 -0.00624 -0.01040 2.06510 A4 2.09826 -0.00021 -0.00058 -0.00187 -0.00233 2.09593 A5 2.10639 0.00114 0.00577 0.00910 0.01480 2.12119 A6 2.07853 -0.00094 -0.00520 -0.00726 -0.01254 2.06599 A7 2.10172 -0.00046 0.00341 0.00413 0.00732 2.10904 A8 2.15930 0.00214 0.01661 0.01096 0.02606 2.18536 A9 2.00857 -0.00168 -0.02402 -0.01706 -0.04156 1.96701 A10 2.05031 -0.00019 -0.00525 -0.00593 -0.01160 2.03870 A11 2.09666 -0.00237 -0.00686 -0.00667 -0.01296 2.08369 A12 2.13221 0.00248 0.01111 0.01065 0.02079 2.15300 A13 2.11058 -0.00097 0.00266 -0.00104 0.00175 2.11234 A14 2.05688 0.00019 -0.01065 -0.00314 -0.01390 2.04297 A15 2.11513 0.00081 0.00781 0.00469 0.01237 2.12750 A16 2.10649 0.00072 0.00153 0.00307 0.00471 2.11120 A17 2.06886 -0.00087 -0.00580 -0.00631 -0.01216 2.05670 A18 2.10782 0.00015 0.00428 0.00322 0.00745 2.11527 A19 2.19897 -0.00186 0.02324 -0.00857 0.01290 2.21187 A20 2.09657 0.00056 0.01442 0.00894 0.02048 2.11705 A21 1.45819 0.00136 0.02445 0.04056 0.06393 1.52213 A22 1.95093 0.00136 -0.00561 0.00141 -0.01359 1.93735 A23 1.60660 -0.00411 -0.07912 -0.07387 -0.15204 1.45456 A24 1.92939 0.00219 -0.01803 0.02498 0.00464 1.93404 A25 1.46368 0.00374 0.02722 0.06359 0.09034 1.55402 A26 1.22687 0.00593 0.00635 0.07531 0.07964 1.30651 A27 2.17466 -0.00325 0.03706 -0.01498 0.02200 2.19666 A28 1.87718 -0.00165 -0.00951 -0.01529 -0.02654 1.85064 A29 2.09312 0.00277 0.02687 -0.00390 0.01322 2.10633 A30 1.78649 -0.00049 -0.00198 -0.01385 -0.01452 1.77197 A31 1.97005 0.00227 -0.01717 0.01003 -0.01091 1.95914 A32 2.08796 -0.00185 0.05347 0.00748 0.06220 2.15016 A33 1.85149 -0.00525 -0.00858 -0.04499 -0.05356 1.79793 A34 1.89448 0.00452 -0.03200 0.02798 -0.00672 1.88775 A35 1.85845 0.00033 -0.00015 0.00606 0.00415 1.86260 A36 3.63834 0.00049 0.06428 0.04861 0.11234 3.75068 A37 2.65074 -0.00403 -0.09362 -0.06499 -0.16052 2.49022 D1 0.05301 -0.00006 0.00985 -0.00261 0.00732 0.06033 D2 -3.09279 -0.00065 0.00942 -0.01169 -0.00198 -3.09477 D3 -3.10902 0.00025 0.00591 0.00291 0.00870 -3.10032 D4 0.02836 -0.00034 0.00549 -0.00617 -0.00060 0.02776 D5 0.00261 0.00013 -0.00315 -0.00189 -0.00527 -0.00266 D6 3.13950 -0.00012 -0.00053 -0.00598 -0.00663 3.13286 D7 -3.11896 -0.00018 0.00064 -0.00741 -0.00685 -3.12581 D8 0.01792 -0.00044 0.00326 -0.01150 -0.00821 0.00971 D9 -0.04935 -0.00021 -0.00526 0.00325 -0.00182 -0.05117 D10 -3.00570 -0.00005 0.03304 0.01833 0.05229 -2.95341 D11 3.09639 0.00036 -0.00486 0.01215 0.00712 3.10350 D12 0.14003 0.00052 0.03344 0.02723 0.06123 0.20126 D13 -0.00844 0.00049 -0.00580 0.00062 -0.00546 -0.01390 D14 -3.05595 0.00129 0.00887 0.02279 0.02974 -3.02621 D15 2.96318 0.00073 -0.03914 -0.01056 -0.04703 2.91615 D16 -0.08432 0.00152 -0.02447 0.01160 -0.01183 -0.09616 D17 1.99374 0.00475 0.00377 0.08810 0.09027 2.08401 D18 -2.30687 -0.00068 -0.01543 0.03222 0.01664 -2.29023 D19 -0.09976 0.00038 0.01560 0.05854 0.07366 -0.02610 D20 -0.97158 0.00481 0.03906 0.10058 0.13647 -0.83510 D21 1.01100 -0.00062 0.01986 0.04470 0.06284 1.07385 D22 -3.06507 0.00044 0.05089 0.07102 0.11986 -2.94521 D23 0.06390 -0.00051 0.01261 -0.00521 0.00758 0.07148 D24 -3.11439 0.00025 0.00505 0.01028 0.01529 -3.09910 D25 3.10936 -0.00160 -0.00298 -0.02888 -0.03118 3.07818 D26 -0.06893 -0.00084 -0.01054 -0.01339 -0.02347 -0.09241 D27 -0.84751 0.00268 0.11354 0.05954 0.17492 -0.67259 D28 2.60629 0.00221 0.02484 0.05168 0.07753 2.68382 D29 0.68567 -0.00117 0.03161 -0.00149 0.03031 0.71598 D30 2.39271 0.00368 0.12946 0.08375 0.21450 2.60720 D31 -0.43668 0.00321 0.04076 0.07589 0.11710 -0.31957 D32 -2.35730 -0.00017 0.04753 0.02272 0.06988 -2.28741 D33 -0.06214 0.00017 -0.00843 0.00573 -0.00277 -0.06492 D34 3.08426 0.00043 -0.01103 0.00993 -0.00131 3.08295 D35 3.11738 -0.00060 -0.00044 -0.01011 -0.01029 3.10709 D36 -0.01940 -0.00034 -0.00305 -0.00591 -0.00883 -0.02823 D37 1.23999 0.00063 0.00552 -0.02582 -0.01671 1.22328 D38 -0.93913 0.00168 -0.00792 0.03975 0.02915 -0.90998 D39 -2.84414 -0.00083 0.03747 -0.02759 0.00922 -2.83492 D40 1.25993 0.00022 0.02403 0.03798 0.05508 1.31501 D41 -0.85096 -0.00065 -0.01843 -0.05240 -0.06450 -0.91546 D42 -3.03008 0.00040 -0.03187 0.01317 -0.01864 -3.04872 D43 0.93994 0.00187 0.00368 -0.01561 -0.01479 0.92516 D44 -1.12847 0.00168 0.02777 -0.00235 0.02303 -1.10544 D45 -3.11969 0.00180 0.04948 -0.00005 0.04657 -3.07313 D46 -2.91147 -0.00092 -0.10492 -0.09297 -0.19749 -3.10896 D47 1.30330 -0.00111 -0.08083 -0.07971 -0.15967 1.14363 D48 -0.68792 -0.00099 -0.05912 -0.07741 -0.13613 -0.82405 D49 -0.28691 -0.00574 -0.01954 -0.15591 -0.17695 -0.46386 D50 -2.35532 -0.00593 0.00454 -0.14266 -0.13913 -2.49445 D51 1.93664 -0.00581 0.02625 -0.14035 -0.11559 1.82105 Item Value Threshold Converged? Maximum Force 0.019341 0.000450 NO RMS Force 0.003223 0.000300 NO Maximum Displacement 0.693459 0.001800 NO RMS Displacement 0.110241 0.001200 NO Predicted change in Energy=-1.122864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.480697 0.030967 0.077233 2 6 0 -3.120651 -0.056882 0.179121 3 6 0 -2.325149 1.131305 0.201550 4 6 0 -2.930039 2.424501 0.055407 5 6 0 -4.370241 2.456796 -0.131686 6 6 0 -5.110347 1.314547 -0.082489 7 1 0 -5.111635 -0.854299 0.096061 8 1 0 -2.617152 -1.017243 0.257214 9 1 0 -4.827622 3.431864 -0.283590 10 1 0 -6.196146 1.341489 -0.168385 11 6 0 -2.112579 3.557253 -0.058127 12 1 0 -1.204024 3.742647 0.466781 13 1 0 -2.452727 4.444635 -0.567105 14 16 0 -0.673512 2.227009 -1.505595 15 8 0 0.731705 2.292533 -1.739061 16 8 0 -1.683362 2.260750 -2.500555 17 6 0 -0.898713 1.172130 0.084909 18 1 0 -0.431926 1.799508 0.868260 19 1 0 -0.278420 0.273429 -0.010515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366684 0.000000 3 C 2.423343 1.430075 0.000000 4 C 2.852021 2.491766 1.435133 0.000000 5 C 2.437314 2.824297 2.459751 1.452662 0.000000 6 C 1.438592 2.430668 2.805635 2.450460 1.361952 7 H 1.087259 2.146344 3.423194 3.938470 3.400719 8 H 2.145679 1.087154 2.169015 3.461825 3.910692 9 H 3.437536 3.911420 3.433702 2.174976 1.087672 10 H 2.172686 3.396303 3.894310 3.448254 2.139904 11 C 4.249823 3.759583 2.449049 1.401520 2.512658 12 H 4.966378 4.265282 2.854185 2.210399 3.469366 13 H 4.899826 4.611575 3.403713 2.167092 2.796059 14 S 4.671468 3.747388 2.615877 2.750936 3.950473 15 O 5.965128 4.903042 3.802470 4.079940 5.351681 16 O 4.409309 3.823333 2.998150 2.848502 3.587379 17 C 3.759378 2.540935 1.431779 2.386544 3.707935 18 H 4.488431 3.339212 2.115488 2.700355 4.116096 19 H 4.210181 2.867637 2.229354 3.415047 4.639480 6 7 8 9 10 6 C 0.000000 7 H 2.176183 0.000000 8 H 3.430549 2.504988 0.000000 9 H 2.145556 4.312307 4.997320 0.000000 10 H 1.089525 2.463246 4.307430 2.501160 0.000000 11 C 3.743920 5.336656 4.613030 2.727272 4.647288 12 H 4.632141 6.044731 4.969648 3.713503 5.575866 13 H 4.134640 5.965591 5.526178 2.597347 4.878696 14 S 4.747981 5.635308 4.172578 4.494620 5.750806 15 O 6.150631 6.885844 5.114155 5.858549 7.167052 16 O 4.299601 5.310273 4.384346 4.021544 5.162294 17 C 4.217365 4.674960 2.788562 4.547364 5.306189 18 H 4.798618 5.434948 3.616998 4.828405 5.874577 19 H 4.943342 4.964181 2.684619 5.544865 6.015410 11 12 13 14 15 11 C 0.000000 12 H 1.065538 0.000000 13 H 1.078057 1.766626 0.000000 14 S 2.436315 2.543398 2.994034 0.000000 15 O 3.537656 3.273472 4.018163 1.425985 0.000000 16 O 2.798321 3.351248 3.016538 1.418055 2.532476 17 C 2.680064 2.616601 3.680947 1.921767 2.690805 18 H 2.602394 2.129111 3.624998 2.424110 2.897454 19 H 3.761636 3.622158 4.736704 2.491553 2.843414 16 17 18 19 16 O 0.000000 17 C 2.912969 0.000000 18 H 3.623224 1.106857 0.000000 19 H 3.481896 1.096145 1.767690 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 2.784711 -0.933670 0.405250 2 6 0 1.624979 -1.505169 -0.037737 3 6 0 0.581400 -0.686968 -0.573090 4 6 0 0.706197 0.742532 -0.596825 5 6 0 1.924659 1.303184 -0.038930 6 6 0 2.929830 0.497583 0.403283 7 1 0 3.608591 -1.535148 0.781517 8 1 0 1.473292 -2.581239 -0.006620 9 1 0 2.005753 2.387621 -0.017724 10 1 0 3.866447 0.914546 0.772001 11 6 0 -0.387469 1.521793 -0.997953 12 1 0 -1.076507 1.298572 -1.779471 13 1 0 -0.507788 2.536730 -0.654975 14 16 0 -1.790744 0.001294 0.288332 15 8 0 -3.148480 -0.394670 0.106127 16 8 0 -1.232848 0.531920 1.479159 17 6 0 -0.748663 -1.130409 -0.863407 18 1 0 -1.079614 -0.828369 -1.875522 19 1 0 -1.081522 -2.164672 -0.718362 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1762516 0.7284315 0.6588963 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 341.4652337366 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998012 0.058162 -0.007091 -0.023218 Ang= 7.23 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) = 0.835071532890E-02 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008145597 0.007518360 -0.001367284 2 6 0.008928133 0.005911267 0.002020657 3 6 -0.013983578 0.001932974 -0.005097569 4 6 -0.017726913 -0.011466387 0.005903574 5 6 0.015249719 0.008165421 0.004213421 6 6 -0.000152640 -0.012222862 0.001036342 7 1 0.000184959 -0.000093826 0.000024742 8 1 0.000159442 -0.000454984 0.000627773 9 1 -0.000910109 0.000094694 -0.000072281 10 1 0.000093423 0.000227387 -0.000776254 11 6 0.025668325 -0.007497972 -0.031444199 12 1 -0.001277337 0.001459278 0.011321911 13 1 -0.004641952 0.000609394 0.002580080 14 16 -0.024164815 0.017924617 0.034256706 15 8 -0.000037379 0.003567471 -0.002168549 16 8 0.004833361 -0.009657354 -0.012141732 17 6 0.018463363 -0.000727615 -0.011757481 18 1 0.004577031 -0.001183352 0.000533273 19 1 -0.007117437 -0.004106511 0.002306872 ------------------------------------------------------------------- Cartesian Forces: Max 0.034256706 RMS 0.010445082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019269642 RMS 0.003835158 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.48D-02 DEPred=-1.12D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 2.4000D+00 2.4601D+00 Trust test= 1.32D+00 RLast= 8.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01050 0.01308 0.01531 0.01806 Eigenvalues --- 0.02155 0.02155 0.02157 0.02157 0.02161 Eigenvalues --- 0.02174 0.02450 0.03257 0.04139 0.05129 Eigenvalues --- 0.05994 0.06508 0.07750 0.08974 0.10139 Eigenvalues --- 0.11024 0.13208 0.15961 0.15997 0.16000 Eigenvalues --- 0.16002 0.17854 0.20369 0.21983 0.22411 Eigenvalues --- 0.22713 0.23961 0.25658 0.27306 0.33585 Eigenvalues --- 0.33710 0.33722 0.33726 0.35805 0.36669 Eigenvalues --- 0.37149 0.37280 0.38430 0.39193 0.40033 Eigenvalues --- 0.42087 0.44295 0.45737 0.46378 0.48111 Eigenvalues --- 0.73243 RFO step: Lambda=-1.46108362D-02 EMin= 8.61916513D-04 Quartic linear search produced a step of 0.94187. Iteration 1 RMS(Cart)= 0.09889249 RMS(Int)= 0.05728783 Iteration 2 RMS(Cart)= 0.03655698 RMS(Int)= 0.03108760 Iteration 3 RMS(Cart)= 0.03056727 RMS(Int)= 0.00995676 Iteration 4 RMS(Cart)= 0.01158867 RMS(Int)= 0.00532428 Iteration 5 RMS(Cart)= 0.00005823 RMS(Int)= 0.00532416 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.00532416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58266 0.00491 -0.00350 0.00743 0.00373 2.58639 R2 2.71855 -0.00770 0.01215 -0.00473 0.00752 2.72606 R3 2.05462 -0.00003 -0.00076 0.00011 -0.00065 2.05397 R4 2.70245 -0.00728 0.00021 -0.01378 -0.01380 2.68865 R5 2.05442 0.00052 0.00043 0.00210 0.00253 2.05695 R6 2.71201 -0.00497 0.02208 0.00757 0.03295 2.74496 R7 2.70567 0.00914 -0.00142 0.02447 0.02487 2.73054 R8 2.74513 -0.01146 0.01017 -0.01226 -0.00195 2.74319 R9 2.64849 0.00733 0.04471 0.06318 0.10920 2.75769 R10 2.57372 0.00588 -0.00478 0.00854 0.00405 2.57777 R11 2.05540 0.00048 0.00253 0.00359 0.00612 2.06152 R12 2.05890 -0.00003 0.00151 0.00150 0.00300 2.06191 R13 2.01357 0.00474 -0.00181 0.00874 0.00693 2.02050 R14 2.03723 0.00075 -0.00316 0.00004 -0.00312 2.03411 R15 4.60397 -0.01927 -0.46920 -0.34364 -0.81981 3.78416 R16 2.69472 0.00048 -0.00466 0.00774 0.00308 2.69780 R17 2.67974 0.00485 -0.00155 0.01890 0.01735 2.69709 R18 3.63161 -0.00588 0.05167 0.00383 0.05778 3.68939 R19 2.09166 0.00164 0.00308 0.00290 0.00598 2.09764 R20 2.07141 -0.00086 -0.02157 -0.01671 -0.03828 2.03314 A1 2.09577 -0.00053 -0.00037 0.00120 0.00083 2.09660 A2 2.12217 0.00005 0.01020 0.00327 0.01344 2.13561 A3 2.06510 0.00048 -0.00980 -0.00435 -0.01417 2.05093 A4 2.09593 -0.00062 -0.00219 -0.00414 -0.00656 2.08937 A5 2.12119 0.00027 0.01394 0.00831 0.02229 2.14348 A6 2.06599 0.00035 -0.01181 -0.00428 -0.01608 2.04991 A7 2.10904 -0.00015 0.00689 0.00390 0.01138 2.12042 A8 2.18536 0.00073 0.02454 0.02024 0.04105 2.22641 A9 1.96701 -0.00036 -0.03915 -0.02002 -0.05688 1.91013 A10 2.03870 0.00358 -0.01093 0.00238 -0.00985 2.02886 A11 2.08369 -0.00108 -0.01221 -0.01117 -0.02391 2.05978 A12 2.15300 -0.00258 0.01958 0.00677 0.02670 2.17969 A13 2.11234 -0.00121 0.00165 -0.00399 -0.00203 2.11031 A14 2.04297 0.00142 -0.01310 0.00026 -0.01315 2.02982 A15 2.12750 -0.00019 0.01165 0.00422 0.01555 2.14305 A16 2.11120 -0.00102 0.00443 0.00164 0.00661 2.11781 A17 2.05670 0.00082 -0.01146 -0.00391 -0.01565 2.04105 A18 2.11527 0.00020 0.00702 0.00224 0.00898 2.12426 A19 2.21187 -0.00114 0.01215 -0.01967 -0.00630 2.20557 A20 2.11705 -0.00245 0.01929 -0.00542 0.01095 2.12800 A21 1.52213 0.00102 0.06022 0.04676 0.10008 1.62221 A22 1.93735 0.00214 -0.01280 0.01084 -0.00389 1.93345 A23 1.45456 0.00359 -0.14320 -0.00544 -0.14785 1.30671 A24 1.93404 0.00272 0.00437 0.02241 0.02659 1.96062 A25 1.55402 0.00592 0.08509 0.07148 0.15912 1.71314 A26 1.30651 0.00482 0.07501 0.06648 0.14234 1.44885 A27 2.19666 -0.00694 0.02072 -0.02736 0.00007 2.19673 A28 1.85064 0.00135 -0.02500 -0.00310 -0.01069 1.83995 A29 2.10633 0.00258 0.01245 0.00131 -0.01402 2.09231 A30 1.77197 -0.00347 -0.01368 -0.02567 -0.04137 1.73060 A31 1.95914 0.00038 -0.01028 -0.00207 -0.01974 1.93940 A32 2.15016 -0.00192 0.05858 0.00360 0.06385 2.21401 A33 1.79793 -0.00082 -0.05044 -0.03816 -0.08521 1.71272 A34 1.88775 0.00676 -0.00633 0.05518 0.04369 1.93144 A35 1.86260 -0.00043 0.00390 0.00105 0.00510 1.86769 A36 3.75068 -0.00102 0.10581 0.04412 0.15919 3.90987 A37 2.49022 -0.00308 -0.15119 -0.06101 -0.20623 2.28399 D1 0.06033 -0.00047 0.00689 -0.00689 -0.00010 0.06022 D2 -3.09477 -0.00053 -0.00187 -0.01749 -0.01863 -3.11340 D3 -3.10032 -0.00030 0.00819 0.00049 0.00817 -3.09215 D4 0.02776 -0.00037 -0.00057 -0.01011 -0.01036 0.01741 D5 -0.00266 -0.00014 -0.00496 0.00458 -0.00137 -0.00402 D6 3.13286 -0.00023 -0.00625 -0.00151 -0.00804 3.12482 D7 -3.12581 -0.00030 -0.00645 -0.00264 -0.00954 -3.13535 D8 0.00971 -0.00039 -0.00774 -0.00873 -0.01622 -0.00651 D9 -0.05117 0.00057 -0.00172 -0.00397 -0.00380 -0.05498 D10 -2.95341 -0.00055 0.04925 -0.02356 0.02759 -2.92583 D11 3.10350 0.00063 0.00670 0.00620 0.01345 3.11696 D12 0.20126 -0.00048 0.05767 -0.01339 0.04484 0.24611 D13 -0.01390 -0.00026 -0.00514 0.01615 0.00849 -0.00541 D14 -3.02621 0.00063 0.02801 0.03228 0.05439 -2.97182 D15 2.91615 0.00087 -0.04430 0.03825 -0.00673 2.90942 D16 -0.09616 0.00175 -0.01115 0.05439 0.03917 -0.05699 D17 2.08401 0.00364 0.08503 0.07410 0.15136 2.23537 D18 -2.29023 0.00109 0.01567 0.01692 0.03076 -2.25946 D19 -0.02610 -0.00121 0.06937 0.02002 0.08720 0.06110 D20 -0.83510 0.00260 0.12854 0.05352 0.17315 -0.66195 D21 1.07385 0.00005 0.05919 -0.00366 0.05256 1.12640 D22 -2.94521 -0.00226 0.11289 -0.00056 0.10899 -2.83622 D23 0.07148 -0.00031 0.00714 -0.01855 -0.00987 0.06161 D24 -3.09910 0.00032 0.01440 0.00037 0.01500 -3.08410 D25 3.07818 -0.00108 -0.02937 -0.03685 -0.06366 3.01451 D26 -0.09241 -0.00046 -0.02211 -0.01793 -0.03879 -0.13120 D27 -0.67259 -0.00639 0.16475 -0.06197 0.10414 -0.56845 D28 2.68382 0.00253 0.07302 0.02612 0.09966 2.78348 D29 0.71598 -0.00086 0.02855 -0.02927 -0.00442 0.71156 D30 2.60720 -0.00593 0.20203 -0.04426 0.15768 2.76489 D31 -0.31957 0.00298 0.11030 0.04383 0.15320 -0.16637 D32 -2.28741 -0.00041 0.06582 -0.01155 0.04912 -2.23829 D33 -0.06492 0.00062 -0.00261 0.00860 0.00615 -0.05876 D34 3.08295 0.00071 -0.00124 0.01491 0.01324 3.09619 D35 3.10709 -0.00007 -0.00970 -0.01117 -0.01987 3.08722 D36 -0.02823 0.00002 -0.00832 -0.00486 -0.01279 -0.04102 D37 1.22328 -0.00101 -0.01574 -0.00665 -0.00460 1.21868 D38 -0.90998 -0.00085 0.02746 0.02824 0.04636 -0.86362 D39 -2.83492 -0.00291 0.00868 -0.03448 -0.01380 -2.84872 D40 1.31501 -0.00275 0.05188 0.00042 0.03716 1.35217 D41 -0.91546 0.00072 -0.06075 -0.02454 -0.07219 -0.98765 D42 -3.04872 0.00088 -0.01756 0.01036 -0.02123 -3.06995 D43 0.92516 0.00000 -0.01393 -0.00401 -0.02248 0.90268 D44 -1.10544 0.00111 0.02169 0.02050 0.03484 -1.07060 D45 -3.07313 -0.00066 0.04386 0.01517 0.05301 -3.02011 D46 -3.10896 -0.00190 -0.18601 -0.07486 -0.25862 2.91560 D47 1.14363 -0.00078 -0.15039 -0.05036 -0.20130 0.94233 D48 -0.82405 -0.00255 -0.12822 -0.05568 -0.18313 -1.00719 D49 -0.46386 -0.00941 -0.16666 -0.13445 -0.29882 -0.76268 D50 -2.49445 -0.00830 -0.13105 -0.10994 -0.24150 -2.73595 D51 1.82105 -0.01006 -0.10887 -0.11527 -0.22333 1.59772 Item Value Threshold Converged? Maximum Force 0.019270 0.000450 NO RMS Force 0.003835 0.000300 NO Maximum Displacement 0.948066 0.001800 NO RMS Displacement 0.153152 0.001200 NO Predicted change in Energy=-2.356697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.528109 0.012622 0.123277 2 6 0 -3.169654 -0.117444 0.227693 3 6 0 -2.347087 1.043383 0.215400 4 6 0 -2.908923 2.369489 0.026343 5 6 0 -4.347615 2.437271 -0.154791 6 6 0 -5.117836 1.314379 -0.073344 7 1 0 -5.199768 -0.840475 0.173115 8 1 0 -2.677022 -1.080242 0.350772 9 1 0 -4.763860 3.426121 -0.352282 10 1 0 -6.204228 1.356138 -0.165753 11 6 0 -1.987213 3.480035 -0.189780 12 1 0 -1.006057 3.579260 0.223356 13 1 0 -2.303234 4.400986 -0.648726 14 16 0 -0.803113 2.399029 -1.389489 15 8 0 0.567571 2.794228 -1.445366 16 8 0 -1.688303 2.291079 -2.503846 17 6 0 -0.911017 1.103888 0.067430 18 1 0 -0.452654 1.725706 0.864547 19 1 0 -0.245117 0.277485 -0.109130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368656 0.000000 3 C 2.414085 1.422774 0.000000 4 C 2.861115 2.508656 1.452570 0.000000 5 C 2.447206 2.839093 2.466186 1.451633 0.000000 6 C 1.442570 2.436423 2.798904 2.449998 1.364097 7 H 1.086915 2.155717 3.418844 3.946312 3.402544 8 H 2.161627 1.088492 2.153361 3.472704 3.926751 9 H 3.454520 3.928704 3.441002 2.168091 1.090911 10 H 2.167475 3.396304 3.888525 3.452943 2.148484 11 C 4.310117 3.809765 2.496189 1.459305 2.580712 12 H 5.013558 4.283315 2.868641 2.263462 3.551498 13 H 4.980341 4.683482 3.467296 2.224760 2.877437 14 S 4.675360 3.814240 2.607164 2.537693 3.753589 15 O 6.013645 5.024322 3.784024 3.798992 5.094316 16 O 4.489726 3.931500 3.063502 2.810323 3.551250 17 C 3.778536 2.572699 1.444941 2.365389 3.692898 18 H 4.482574 3.344380 2.115617 2.674004 4.088532 19 H 4.297463 2.970242 2.260575 3.389793 4.636512 6 7 8 9 10 6 C 0.000000 7 H 2.170450 0.000000 8 H 3.445528 2.540334 0.000000 9 H 2.159296 4.320868 5.015624 0.000000 10 H 1.091114 2.439032 4.317861 2.528692 0.000000 11 C 3.808467 5.396203 4.643723 2.781920 4.721729 12 H 4.703663 6.092930 4.951698 3.804720 5.666980 13 H 4.216657 6.044688 5.584136 2.663254 4.972134 14 S 4.639562 5.680378 4.318028 4.221164 5.635352 15 O 6.032931 7.006622 5.363302 5.478894 7.040083 16 O 4.315436 5.413238 4.526833 3.921301 5.170530 17 C 4.214434 4.710107 2.823027 4.518111 5.304346 18 H 4.776270 5.440446 3.617337 4.791511 5.854801 19 H 4.981950 5.087049 2.822959 5.512900 6.056212 11 12 13 14 15 11 C 0.000000 12 H 1.069203 0.000000 13 H 1.076406 1.765907 0.000000 14 S 2.002490 2.008830 2.609008 0.000000 15 O 2.928097 2.424296 3.384941 1.427613 0.000000 16 O 2.618753 3.092329 2.875990 1.427237 2.542146 17 C 2.621151 2.482098 3.649932 1.952343 2.707770 18 H 2.558153 2.037901 3.587724 2.378416 2.741951 19 H 3.646605 3.404598 4.640072 2.540005 2.963103 16 17 18 19 16 O 0.000000 17 C 2.936845 0.000000 18 H 3.632154 1.110022 0.000000 19 H 3.445579 1.075889 1.757402 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 2.913461 -0.687465 0.383383 2 6 0 1.812150 -1.442546 0.083071 3 6 0 0.652167 -0.816084 -0.451969 4 6 0 0.580123 0.624070 -0.627254 5 6 0 1.750911 1.379629 -0.220287 6 6 0 2.872568 0.746181 0.228477 7 1 0 3.837194 -1.126535 0.751241 8 1 0 1.786226 -2.523544 0.207921 9 1 0 1.677154 2.465167 -0.299377 10 1 0 3.774109 1.298504 0.498093 11 6 0 -0.710940 1.208513 -0.975327 12 1 0 -1.473880 0.752387 -1.569522 13 1 0 -0.928073 2.249510 -0.808504 14 16 0 -1.708201 0.011942 0.283107 15 8 0 -3.069257 -0.260283 -0.050811 16 8 0 -1.244920 0.576581 1.509304 17 6 0 -0.667887 -1.385090 -0.598761 18 1 0 -1.053271 -1.240728 -1.629677 19 1 0 -0.990131 -2.359468 -0.275832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2998594 0.7450805 0.6694705 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8360331935 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997675 0.060994 -0.009684 -0.028827 Ang= 7.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787146310887E-02 A.U. after 19 cycles NFock= 18 Conv=0.25D-08 -V/T= 0.9998 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 -0.017019367 0.019232708 -0.002374143 2 6 0.018474913 0.010566614 0.005998842 3 6 -0.023176595 0.022508530 -0.013673616 4 6 -0.026930391 -0.021617301 0.011304177 5 6 0.036203725 0.017178142 0.007162590 6 6 0.000018514 -0.027227042 0.003103864 7 1 0.001319701 -0.001122537 -0.000375322 8 1 -0.001800348 -0.000997589 -0.000575499 9 1 -0.001876132 -0.001944505 0.000765970 10 1 0.001104837 0.001596098 -0.000888139 11 6 0.025391070 -0.031686146 -0.045406899 12 1 -0.005425263 0.023587162 0.048236536 13 1 -0.009765157 0.002697471 0.003969372 14 16 -0.034874683 -0.010333438 0.021630332 15 8 0.003444479 0.002905668 -0.004848377 16 8 0.013653502 -0.012686244 -0.013466755 17 6 0.022235550 0.026800771 -0.028171321 18 1 0.004930686 -0.008036658 0.006591331 19 1 -0.005909039 -0.011421705 0.001017057 ------------------------------------------------------------------- Cartesian Forces: Max 0.048236536 RMS 0.017543627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029889804 RMS 0.008274633 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.62D-02 DEPred=-2.36D-02 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 4.0363D+00 3.5200D+00 Trust test= 6.88D-01 RLast= 1.17D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00825 0.01152 0.01225 0.01520 0.01597 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.02162 Eigenvalues --- 0.02170 0.02451 0.03443 0.04089 0.04739 Eigenvalues --- 0.06284 0.06560 0.07204 0.07695 0.09757 Eigenvalues --- 0.11167 0.12897 0.14838 0.15997 0.15999 Eigenvalues --- 0.16005 0.16278 0.20456 0.21984 0.22311 Eigenvalues --- 0.22570 0.23144 0.25026 0.27479 0.33567 Eigenvalues --- 0.33710 0.33720 0.33726 0.35684 0.36647 Eigenvalues --- 0.37068 0.37367 0.38227 0.38884 0.40191 Eigenvalues --- 0.42062 0.43887 0.45690 0.46342 0.48130 Eigenvalues --- 0.71946 RFO step: Lambda=-3.06770866D-02 EMin= 8.24988970D-03 Quartic linear search produced a step of -0.12212. Iteration 1 RMS(Cart)= 0.04964727 RMS(Int)= 0.00455673 Iteration 2 RMS(Cart)= 0.00424591 RMS(Int)= 0.00222073 Iteration 3 RMS(Cart)= 0.00003178 RMS(Int)= 0.00222051 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00222051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58639 0.00746 -0.00046 0.02817 0.02788 2.61427 R2 2.72606 -0.02052 -0.00092 -0.02258 -0.02345 2.70261 R3 2.05397 0.00005 0.00008 0.00152 0.00160 2.05557 R4 2.68865 -0.01250 0.00169 -0.03458 -0.03280 2.65586 R5 2.05695 0.00000 -0.00031 0.00652 0.00621 2.06317 R6 2.74496 -0.02603 -0.00402 0.02920 0.02448 2.76944 R7 2.73054 0.00956 -0.00304 0.09539 0.09347 2.82401 R8 2.74319 -0.02771 0.00024 -0.04349 -0.04341 2.69978 R9 2.75769 -0.00494 -0.01334 0.14904 0.13408 2.89177 R10 2.57777 0.00968 -0.00050 0.03017 0.02957 2.60733 R11 2.06152 -0.00119 -0.00075 0.00868 0.00793 2.06945 R12 2.06191 -0.00096 -0.00037 0.00311 0.00274 2.06464 R13 2.02050 0.01585 -0.00085 0.03921 0.03836 2.05886 R14 2.03411 0.00348 0.00038 0.00678 0.00716 2.04128 R15 3.78416 0.00545 0.10011 -0.16336 -0.06239 3.72177 R16 2.69780 0.00430 -0.00038 0.01651 0.01613 2.71393 R17 2.69709 0.00301 -0.00212 0.04434 0.04222 2.73931 R18 3.68939 -0.02022 -0.00706 -0.02777 -0.03479 3.65461 R19 2.09764 0.00227 -0.00073 0.00748 0.00675 2.10439 R20 2.03314 0.00495 0.00467 -0.02529 -0.02062 2.01252 A1 2.09660 -0.00297 -0.00010 0.00491 0.00485 2.10145 A2 2.13561 -0.00024 -0.00164 -0.00100 -0.00267 2.13294 A3 2.05093 0.00320 0.00173 -0.00392 -0.00220 2.04872 A4 2.08937 -0.00071 0.00080 -0.00501 -0.00414 2.08523 A5 2.14348 -0.00173 -0.00272 0.00822 0.00545 2.14894 A6 2.04991 0.00249 0.00196 -0.00311 -0.00118 2.04873 A7 2.12042 -0.00024 -0.00139 -0.00523 -0.00717 2.11324 A8 2.22641 -0.00586 -0.00501 -0.00281 -0.00768 2.21873 A9 1.91013 0.00617 0.00695 0.01160 0.01879 1.92892 A10 2.02886 0.00818 0.00120 0.01690 0.01897 2.04782 A11 2.05978 -0.00051 0.00292 -0.02102 -0.02023 2.03955 A12 2.17969 -0.00773 -0.00326 -0.00039 -0.00247 2.17722 A13 2.11031 -0.00080 0.00025 -0.01185 -0.01204 2.09827 A14 2.02982 0.00293 0.00161 0.01127 0.01311 2.04292 A15 2.14305 -0.00214 -0.00190 0.00061 -0.00106 2.14199 A16 2.11781 -0.00343 -0.00081 0.00101 -0.00004 2.11776 A17 2.04105 0.00352 0.00191 -0.00003 0.00201 2.04306 A18 2.12426 -0.00008 -0.00110 -0.00099 -0.00197 2.12229 A19 2.20557 0.00267 0.00077 -0.03496 -0.04416 2.16141 A20 2.12800 -0.00761 -0.00134 -0.04088 -0.04650 2.08151 A21 1.62221 -0.00544 -0.01222 -0.00038 -0.00983 1.61238 A22 1.93345 -0.00026 0.00048 0.03409 0.01982 1.95328 A23 1.30671 0.02920 0.01806 0.12950 0.14757 1.45428 A24 1.96062 0.00692 -0.00325 0.09152 0.08874 2.04936 A25 1.71314 0.01043 -0.01943 0.11641 0.10122 1.81435 A26 1.44885 -0.00022 -0.01738 0.08373 0.06570 1.51455 A27 2.19673 -0.01094 -0.00001 -0.08302 -0.08513 2.11160 A28 1.83995 0.00442 0.00131 0.04770 0.04524 1.88519 A29 2.09231 0.00162 0.00171 -0.05538 -0.05922 2.03309 A30 1.73060 -0.00741 0.00505 -0.03153 -0.02564 1.70496 A31 1.93940 -0.00144 0.00241 0.01018 0.01312 1.95252 A32 2.21401 -0.00174 -0.00780 -0.04705 -0.05588 2.15813 A33 1.71272 0.01041 0.01041 -0.03778 -0.02770 1.68502 A34 1.93144 0.00600 -0.00534 0.10794 0.10367 2.03511 A35 1.86769 -0.00207 -0.00062 0.00381 0.00274 1.87044 A36 3.90987 -0.00050 -0.01944 0.03339 0.01608 3.92595 A37 2.28399 0.00170 0.02518 -0.00045 0.01989 2.30388 D1 0.06022 -0.00060 0.00001 -0.00766 -0.00768 0.05254 D2 -3.11340 0.00129 0.00228 -0.00418 -0.00206 -3.11547 D3 -3.09215 -0.00152 -0.00100 -0.00915 -0.01011 -3.10226 D4 0.01741 0.00038 0.00126 -0.00566 -0.00449 0.01292 D5 -0.00402 -0.00125 0.00017 -0.00842 -0.00815 -0.01217 D6 3.12482 -0.00064 0.00098 -0.00924 -0.00825 3.11657 D7 -3.13535 -0.00036 0.00116 -0.00701 -0.00583 -3.14118 D8 -0.00651 0.00025 0.00198 -0.00784 -0.00593 -0.01244 D9 -0.05498 0.00279 0.00046 0.02340 0.02344 -0.03154 D10 -2.92583 0.00149 -0.00337 0.00365 0.00008 -2.92575 D11 3.11696 0.00107 -0.00164 0.01989 0.01801 3.13496 D12 0.24611 -0.00023 -0.00548 0.00015 -0.00535 0.24075 D13 -0.00541 -0.00352 -0.00104 -0.02240 -0.02322 -0.02864 D14 -2.97182 -0.00238 -0.00664 0.00394 -0.00243 -2.97425 D15 2.90942 -0.00399 0.00082 -0.00743 -0.00648 2.90295 D16 -0.05699 -0.00284 -0.00478 0.01891 0.01432 -0.04267 D17 2.23537 -0.00337 -0.01848 0.05965 0.04177 2.27714 D18 -2.25946 0.00454 -0.00376 0.00701 0.00328 -2.25618 D19 0.06110 -0.00320 -0.01065 -0.02989 -0.03978 0.02132 D20 -0.66195 -0.00396 -0.02115 0.04373 0.02334 -0.63861 D21 1.12640 0.00395 -0.00642 -0.00890 -0.01515 1.11125 D22 -2.83622 -0.00379 -0.01331 -0.04581 -0.05821 -2.89444 D23 0.06161 0.00190 0.00121 0.00607 0.00714 0.06875 D24 -3.08410 0.00093 -0.00183 0.01468 0.01292 -3.07118 D25 3.01451 0.00164 0.00777 -0.02442 -0.01720 2.99732 D26 -0.13120 0.00068 0.00474 -0.01581 -0.01142 -0.14261 D27 -0.56845 -0.02931 -0.01272 -0.20192 -0.21182 -0.78026 D28 2.78348 0.00428 -0.01217 0.06313 0.04975 2.83323 D29 0.71156 0.00273 0.00054 -0.03411 -0.03345 0.67811 D30 2.76489 -0.02989 -0.01926 -0.17470 -0.19144 2.57344 D31 -0.16637 0.00370 -0.01871 0.09035 0.07012 -0.09625 D32 -2.23829 0.00216 -0.00600 -0.00690 -0.01308 -2.25137 D33 -0.05876 0.00066 -0.00075 0.00923 0.00843 -0.05034 D34 3.09619 0.00000 -0.00162 0.01008 0.00850 3.10469 D35 3.08722 0.00168 0.00243 0.00002 0.00228 3.08949 D36 -0.04102 0.00101 0.00156 0.00088 0.00235 -0.03866 D37 1.21868 -0.00565 0.00056 -0.04576 -0.04513 1.17355 D38 -0.86362 -0.00664 -0.00566 0.00928 0.00374 -0.85988 D39 -2.84872 -0.00529 0.00169 -0.10020 -0.10021 -2.94893 D40 1.35217 -0.00628 -0.00454 -0.04516 -0.05134 1.30083 D41 -0.98765 0.00348 0.00882 -0.03247 -0.01942 -1.00707 D42 -3.06995 0.00249 0.00259 0.02257 0.02945 -3.04050 D43 0.90268 0.00035 0.00274 -0.00865 -0.00633 0.89635 D44 -1.07060 0.00104 -0.00426 -0.00324 -0.00866 -1.07926 D45 -3.02011 -0.00331 -0.00647 -0.02279 -0.03030 -3.05042 D46 2.91560 -0.00019 0.03158 -0.02924 0.00413 2.91974 D47 0.94233 0.00051 0.02458 -0.02383 0.00179 0.94412 D48 -1.00719 -0.00384 0.02236 -0.04338 -0.01984 -1.02703 D49 -0.76268 -0.01147 0.03649 -0.19430 -0.15600 -0.91867 D50 -2.73595 -0.01078 0.02949 -0.18889 -0.15834 -2.89429 D51 1.59772 -0.01513 0.02727 -0.20844 -0.17997 1.41774 Item Value Threshold Converged? Maximum Force 0.029890 0.000450 NO RMS Force 0.008275 0.000300 NO Maximum Displacement 0.260199 0.001800 NO RMS Displacement 0.050412 0.001200 NO Predicted change in Energy=-2.071082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.541951 0.020173 0.123636 2 6 0 -3.169010 -0.115993 0.225206 3 6 0 -2.356533 1.030467 0.198497 4 6 0 -2.936750 2.365068 0.025446 5 6 0 -4.352189 2.447236 -0.150198 6 6 0 -5.128917 1.309578 -0.071982 7 1 0 -5.214604 -0.833110 0.175330 8 1 0 -2.672777 -1.080322 0.350927 9 1 0 -4.772899 3.438997 -0.346856 10 1 0 -6.216389 1.351111 -0.168808 11 6 0 -1.959606 3.517758 -0.215770 12 1 0 -1.039827 3.661919 0.350130 13 1 0 -2.328788 4.445353 -0.628201 14 16 0 -0.807288 2.409042 -1.365439 15 8 0 0.552425 2.852843 -1.494856 16 8 0 -1.623472 2.153388 -2.535808 17 6 0 -0.871596 1.080037 0.038025 18 1 0 -0.389852 1.703274 0.825166 19 1 0 -0.263216 0.216119 -0.095018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383410 0.000000 3 C 2.408807 1.405419 0.000000 4 C 2.843386 2.499902 1.465523 0.000000 5 C 2.449822 2.847978 2.472138 1.428661 0.000000 6 C 1.430162 2.441682 2.799496 2.434985 1.379742 7 H 1.087762 2.168226 3.412042 3.929304 3.407403 8 H 2.180954 1.091780 2.139784 3.470782 3.938936 9 H 3.458765 3.941785 3.455033 2.159485 1.095108 10 H 2.158857 3.405020 3.890529 3.438295 2.162655 11 C 4.360826 3.855031 2.552603 1.530258 2.621979 12 H 5.057518 4.338392 2.946396 2.320681 3.563359 13 H 5.004555 4.715947 3.513637 2.263727 2.883594 14 S 4.676723 3.805743 2.597407 2.543836 3.747612 15 O 6.049479 5.061786 3.827601 3.837132 5.101751 16 O 4.487847 3.893838 3.045448 2.886092 3.636397 17 C 3.821275 2.596850 1.494404 2.432349 3.744221 18 H 4.534854 3.375411 2.170994 2.750310 4.147882 19 H 4.288796 2.942189 2.265234 3.432240 4.658393 6 7 8 9 10 6 C 0.000000 7 H 2.158615 0.000000 8 H 3.452985 2.559851 0.000000 9 H 2.176403 4.326509 5.032063 0.000000 10 H 1.092563 2.427514 4.328877 2.544530 0.000000 11 C 3.865393 5.447754 4.687440 2.817446 4.776689 12 H 4.736280 6.137150 5.015514 3.804118 5.692620 13 H 4.240659 6.069248 5.622286 2.658118 4.989871 14 S 4.643095 5.684184 4.312960 4.221894 5.639992 15 O 6.056723 7.045168 5.410973 5.479102 7.059068 16 O 4.366990 5.400525 4.459951 4.045144 5.228884 17 C 4.264924 4.747705 2.830072 4.575258 5.355657 18 H 4.839278 5.489423 3.631123 4.857722 5.921193 19 H 4.987107 5.068552 2.772293 5.548658 6.060851 11 12 13 14 15 11 C 0.000000 12 H 1.089504 0.000000 13 H 1.080198 1.797865 0.000000 14 S 1.969474 2.137043 2.646704 0.000000 15 O 2.896286 2.567848 3.404198 1.436151 0.000000 16 O 2.712392 3.308314 3.064236 1.449578 2.511443 17 C 2.681541 2.606114 3.727280 1.933934 2.742335 18 H 2.615344 2.117644 3.659336 2.339041 2.755339 19 H 3.713912 3.560172 4.736802 2.592083 3.094694 16 17 18 19 16 O 0.000000 17 C 2.888255 0.000000 18 H 3.608402 1.113595 0.000000 19 H 3.400112 1.064979 1.753399 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 2.925380 -0.689263 0.348518 2 6 0 1.812897 -1.440485 0.014047 3 6 0 0.663502 -0.794917 -0.473123 4 6 0 0.610098 0.664489 -0.595763 5 6 0 1.756761 1.401158 -0.167330 6 6 0 2.887856 0.737780 0.261906 7 1 0 3.850013 -1.145294 0.695385 8 1 0 1.784639 -2.529507 0.086272 9 1 0 1.686607 2.493607 -0.197226 10 1 0 3.788955 1.277788 0.562083 11 6 0 -0.752395 1.281723 -0.918757 12 1 0 -1.430415 0.892211 -1.677432 13 1 0 -0.910892 2.334985 -0.738914 14 16 0 -1.697780 0.009673 0.250416 15 8 0 -3.090453 -0.185180 -0.041171 16 8 0 -1.257549 0.367361 1.584407 17 6 0 -0.698972 -1.385016 -0.642514 18 1 0 -1.107117 -1.200552 -1.662065 19 1 0 -0.944071 -2.388276 -0.382559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2768796 0.7366519 0.6645253 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 342.2591800395 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 -0.028700 -0.000417 0.000305 Ang= -3.29 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) = -0.300780398513E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012666824 0.018841108 -0.001999669 2 6 0.013538765 0.007668902 0.005846523 3 6 0.002558488 0.036359757 -0.013996677 4 6 0.007027137 -0.005471624 0.002678477 5 6 0.031052176 0.013072748 0.006810624 6 6 0.002413209 -0.023075203 0.003069178 7 1 0.002368985 -0.001667632 -0.000216041 8 1 -0.004022177 -0.000527517 -0.001152937 9 1 -0.001681682 -0.004241948 0.001191211 10 1 0.001999424 0.002483805 -0.000710781 11 6 0.018119102 -0.063794239 -0.034168477 12 1 -0.017115109 0.015788651 0.032058999 13 1 -0.004829845 -0.002573014 0.001212548 14 16 -0.038412996 -0.011446248 0.005463133 15 8 -0.002461393 0.002154384 0.003481116 16 8 0.016173407 -0.004416401 0.008082153 17 6 -0.012574181 0.044642873 -0.021552442 18 1 0.000759126 -0.012200105 0.007774207 19 1 -0.002245614 -0.011598297 -0.003871143 ------------------------------------------------------------------- Cartesian Forces: Max 0.063794239 RMS 0.016935182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041230767 RMS 0.009200048 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.22D-02 DEPred=-2.07D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 5.0454D+00 1.6995D+00 Trust test= 1.07D+00 RLast= 5.66D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00779 0.01155 0.01239 0.01538 0.01628 Eigenvalues --- 0.02155 0.02155 0.02157 0.02157 0.02161 Eigenvalues --- 0.02170 0.02717 0.03418 0.04771 0.05099 Eigenvalues --- 0.05327 0.06897 0.07705 0.07756 0.08920 Eigenvalues --- 0.09811 0.11437 0.15165 0.15998 0.15999 Eigenvalues --- 0.16004 0.16340 0.20662 0.21988 0.22366 Eigenvalues --- 0.22527 0.23218 0.25194 0.33092 0.33709 Eigenvalues --- 0.33717 0.33724 0.33980 0.36037 0.36656 Eigenvalues --- 0.36936 0.37204 0.38326 0.39333 0.40143 Eigenvalues --- 0.42127 0.43842 0.45700 0.46311 0.47566 Eigenvalues --- 0.65926 RFO step: Lambda=-3.88055776D-02 EMin= 7.78612290D-03 Quartic linear search produced a step of 0.66724. Iteration 1 RMS(Cart)= 0.05459977 RMS(Int)= 0.02299455 Iteration 2 RMS(Cart)= 0.02186555 RMS(Int)= 0.00722534 Iteration 3 RMS(Cart)= 0.00134066 RMS(Int)= 0.00708469 Iteration 4 RMS(Cart)= 0.00002473 RMS(Int)= 0.00708466 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00708466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61427 0.00142 0.01860 0.00754 0.02669 2.64096 R2 2.70261 -0.02107 -0.01565 -0.03146 -0.04673 2.65589 R3 2.05557 -0.00017 0.00107 -0.00081 0.00026 2.05583 R4 2.65586 -0.00871 -0.02188 -0.02121 -0.04296 2.61290 R5 2.06317 -0.00149 0.00415 -0.00318 0.00097 2.06413 R6 2.76944 -0.03777 0.01633 -0.04309 -0.02631 2.74313 R7 2.82401 -0.02156 0.06237 -0.08236 -0.01591 2.80811 R8 2.69978 -0.02549 -0.02897 -0.03971 -0.06918 2.63060 R9 2.89177 -0.04123 0.08946 -0.03892 0.04699 2.93876 R10 2.60733 0.00364 0.01973 0.00932 0.02890 2.63623 R11 2.06945 -0.00341 0.00529 -0.00592 -0.00063 2.06883 R12 2.06464 -0.00183 0.00183 -0.00396 -0.00214 2.06251 R13 2.05886 0.00429 0.02560 0.02155 0.04714 2.10601 R14 2.04128 -0.00102 0.00478 0.00329 0.00807 2.04935 R15 3.72177 -0.01914 -0.04163 -0.17324 -0.21460 3.50716 R16 2.71393 -0.00198 0.01076 -0.01632 -0.00556 2.70838 R17 2.73931 -0.01485 0.02817 -0.04561 -0.01744 2.72187 R18 3.65461 -0.02969 -0.02321 -0.07679 -0.10121 3.55340 R19 2.10439 -0.00100 0.00450 -0.00047 0.00403 2.10842 R20 2.01252 0.00861 -0.01376 0.00944 -0.00432 2.00820 A1 2.10145 -0.00370 0.00323 -0.00084 0.00275 2.10420 A2 2.13294 -0.00108 -0.00178 -0.01256 -0.01453 2.11842 A3 2.04872 0.00477 -0.00147 0.01331 0.01165 2.06037 A4 2.08523 -0.00066 -0.00276 -0.00331 -0.00605 2.07918 A5 2.14894 -0.00361 0.00364 -0.01453 -0.01096 2.13798 A6 2.04873 0.00430 -0.00079 0.01804 0.01721 2.06594 A7 2.11324 0.00047 -0.00478 -0.00219 -0.00859 2.10466 A8 2.21873 -0.00424 -0.00512 -0.00354 -0.00815 2.21058 A9 1.92892 0.00384 0.01254 0.00328 0.01696 1.94588 A10 2.04782 0.00748 0.01266 0.01717 0.03222 2.08005 A11 2.03955 -0.00027 -0.01350 -0.03039 -0.04976 1.98980 A12 2.17722 -0.00727 -0.00165 0.01183 0.01347 2.19070 A13 2.09827 0.00026 -0.00803 -0.00609 -0.01537 2.08290 A14 2.04292 0.00315 0.00874 0.01900 0.02836 2.07128 A15 2.14199 -0.00341 -0.00071 -0.01290 -0.01299 2.12900 A16 2.11776 -0.00387 -0.00003 -0.00536 -0.00577 2.11199 A17 2.04306 0.00467 0.00134 0.01463 0.01616 2.05922 A18 2.12229 -0.00079 -0.00131 -0.00927 -0.01039 2.11190 A19 2.16141 -0.00323 -0.02947 -0.05360 -0.11629 2.04512 A20 2.08151 -0.00595 -0.03102 -0.03716 -0.07968 2.00183 A21 1.61238 0.00234 -0.00656 0.01558 0.01424 1.62662 A22 1.95328 -0.00082 0.01323 -0.00543 -0.04269 1.91058 A23 1.45428 0.02113 0.09847 0.17989 0.28244 1.73673 A24 2.04936 -0.00035 0.05921 0.01899 0.07399 2.12336 A25 1.81435 0.00676 0.06754 0.04614 0.11916 1.93352 A26 1.51455 -0.00777 0.04384 0.00495 0.04720 1.56174 A27 2.11160 -0.00344 -0.05680 -0.00078 -0.05803 2.05357 A28 1.88519 0.00113 0.03019 0.00070 0.03191 1.91710 A29 2.03309 0.00279 -0.03952 0.00400 -0.04826 1.98483 A30 1.70496 -0.00279 -0.01711 0.00416 -0.01209 1.69287 A31 1.95252 -0.00432 0.00876 -0.01698 -0.00826 1.94427 A32 2.15813 0.00007 -0.03728 -0.03053 -0.06865 2.08948 A33 1.68502 0.01227 -0.01848 0.07739 0.05796 1.74298 A34 2.03511 -0.00003 0.06917 -0.00066 0.06824 2.10335 A35 1.87044 -0.00214 0.00183 -0.00629 -0.00952 1.86091 A36 3.92595 0.00333 0.01073 0.04535 0.06113 3.98709 A37 2.30388 0.00344 0.01327 -0.03608 -0.02528 2.27860 D1 0.05254 -0.00040 -0.00513 0.00265 -0.00280 0.04974 D2 -3.11547 0.00092 -0.00138 0.01188 0.00952 -3.10594 D3 -3.10226 -0.00101 -0.00674 -0.00464 -0.01113 -3.11339 D4 0.01292 0.00030 -0.00299 0.00459 0.00119 0.01411 D5 -0.01217 -0.00059 -0.00544 -0.00405 -0.00910 -0.02127 D6 3.11657 -0.00035 -0.00550 -0.00442 -0.00963 3.10695 D7 -3.14118 0.00004 -0.00389 0.00309 -0.00084 3.14116 D8 -0.01244 0.00027 -0.00396 0.00272 -0.00137 -0.01381 D9 -0.03154 0.00143 0.01564 0.00646 0.02131 -0.01023 D10 -2.92575 0.00049 0.00005 0.01940 0.01787 -2.90788 D11 3.13496 0.00030 0.01201 -0.00177 0.00991 -3.13832 D12 0.24075 -0.00064 -0.00357 0.01116 0.00647 0.24723 D13 -0.02864 -0.00196 -0.01550 -0.01460 -0.02956 -0.05819 D14 -2.97425 -0.00083 -0.00162 -0.00875 -0.01101 -2.98526 D15 2.90295 -0.00215 -0.00432 -0.02635 -0.02933 2.87362 D16 -0.04267 -0.00102 0.00956 -0.02050 -0.01078 -0.05345 D17 2.27714 -0.00364 0.02787 0.01436 0.04245 2.31960 D18 -2.25618 0.00772 0.00219 0.09755 0.09903 -2.15715 D19 0.02132 -0.00094 -0.02654 0.03317 0.00794 0.02926 D20 -0.63861 -0.00423 0.01557 0.02672 0.04198 -0.59663 D21 1.11125 0.00713 -0.01011 0.10991 0.09856 1.20981 D22 -2.89444 -0.00153 -0.03884 0.04553 0.00747 -2.88697 D23 0.06875 0.00117 0.00476 0.01324 0.01742 0.08617 D24 -3.07118 0.00046 0.00862 0.00412 0.01270 -3.05847 D25 2.99732 0.00100 -0.01147 0.00176 -0.01081 2.98651 D26 -0.14261 0.00029 -0.00762 -0.00735 -0.01552 -0.15814 D27 -0.78026 -0.02358 -0.14133 -0.20629 -0.32863 -1.10889 D28 2.83323 0.00226 0.03319 0.04109 0.06470 2.89793 D29 0.67811 0.00355 -0.02232 0.02263 0.00012 0.67823 D30 2.57344 -0.02427 -0.12774 -0.20009 -0.31035 2.26309 D31 -0.09625 0.00157 0.04679 0.04729 0.08298 -0.01327 D32 -2.25137 0.00286 -0.00872 0.02883 0.01840 -2.23297 D33 -0.05034 0.00038 0.00562 -0.00382 0.00213 -0.04821 D34 3.10469 0.00010 0.00567 -0.00361 0.00247 3.10716 D35 3.08949 0.00114 0.00152 0.00586 0.00705 3.09654 D36 -0.03866 0.00086 0.00157 0.00607 0.00739 -0.03127 D37 1.17355 -0.00224 -0.03011 -0.00364 -0.03315 1.14040 D38 -0.85988 -0.00360 0.00250 -0.01182 -0.01156 -0.87144 D39 -2.94893 -0.00636 -0.06686 -0.06448 -0.13016 -3.07909 D40 1.30083 -0.00771 -0.03425 -0.07266 -0.10857 1.19226 D41 -1.00707 0.00349 -0.01296 0.02279 0.02269 -0.98438 D42 -3.04050 0.00214 0.01965 0.01460 0.04428 -2.99622 D43 0.89635 -0.00191 -0.00422 0.00096 -0.00436 0.89199 D44 -1.07926 0.00063 -0.00578 0.00245 -0.00500 -1.08426 D45 -3.05042 -0.00414 -0.02022 -0.03584 -0.05970 -3.11012 D46 2.91974 -0.00478 0.00276 -0.05742 -0.05197 2.86777 D47 0.94412 -0.00225 0.00120 -0.05593 -0.05260 0.89152 D48 -1.02703 -0.00701 -0.01324 -0.09421 -0.10731 -1.13434 D49 -0.91867 -0.00578 -0.10409 -0.05342 -0.15383 -1.07250 D50 -2.89429 -0.00324 -0.10565 -0.05193 -0.15446 -3.04875 D51 1.41774 -0.00801 -0.12009 -0.09021 -0.20917 1.20857 Item Value Threshold Converged? Maximum Force 0.041231 0.000450 NO RMS Force 0.009200 0.000300 NO Maximum Displacement 0.367057 0.001800 NO RMS Displacement 0.065323 0.001200 NO Predicted change in Energy=-2.794686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.527998 0.051913 0.142099 2 6 0 -3.140577 -0.087032 0.236252 3 6 0 -2.345386 1.042484 0.175529 4 6 0 -2.939484 2.355714 0.003429 5 6 0 -4.316701 2.460063 -0.170344 6 6 0 -5.106847 1.314587 -0.071996 7 1 0 -5.189476 -0.808992 0.211502 8 1 0 -2.655603 -1.056630 0.369588 9 1 0 -4.746834 3.445125 -0.378122 10 1 0 -6.192294 1.370112 -0.171722 11 6 0 -1.906774 3.487168 -0.264408 12 1 0 -1.172557 3.708090 0.544368 13 1 0 -2.335171 4.415105 -0.627016 14 16 0 -0.853313 2.411168 -1.349233 15 8 0 0.473294 2.933535 -1.495308 16 8 0 -1.562759 2.043195 -2.547518 17 6 0 -0.872831 1.081289 -0.019999 18 1 0 -0.366570 1.631386 0.808218 19 1 0 -0.335360 0.174659 -0.155891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397536 0.000000 3 C 2.397112 1.382687 0.000000 4 C 2.801804 2.462042 1.451601 0.000000 5 C 2.437510 2.834833 2.452599 1.392053 0.000000 6 C 1.405436 2.434291 2.785853 2.405638 1.395033 7 H 1.087900 2.172516 3.393834 3.888589 3.405035 8 H 2.187803 1.092291 2.130769 3.443655 3.926564 9 H 3.439827 3.928568 3.441826 2.144507 1.094775 10 H 2.146163 3.406272 3.876419 3.403360 2.169296 11 C 4.340166 3.814162 2.522380 1.555125 2.621362 12 H 4.978799 4.286139 2.935477 2.289884 3.457460 13 H 4.943427 4.654368 3.466807 2.236905 2.820851 14 S 4.614484 3.739831 2.534654 2.486941 3.658855 15 O 5.999814 5.018185 3.783216 3.771889 4.992370 16 O 4.471229 3.844054 3.004815 2.915540 3.661821 17 C 3.800807 2.563846 1.485986 2.428119 3.712662 18 H 4.500659 3.312887 2.159355 2.791456 4.153050 19 H 4.205006 2.844556 2.214308 3.400566 4.590681 6 7 8 9 10 6 C 0.000000 7 H 2.144012 0.000000 8 H 3.438934 2.550849 0.000000 9 H 2.182318 4.317533 5.019773 0.000000 10 H 1.091432 2.429197 4.323226 2.537249 0.000000 11 C 3.872673 5.427671 4.648527 2.842646 4.780816 12 H 4.646224 6.053963 4.993249 3.700756 5.583609 13 H 4.195646 6.011768 5.570977 2.611308 4.935248 14 S 4.574535 5.622066 4.269452 4.143866 5.565523 15 O 5.982038 6.999048 5.402708 5.362795 6.973252 16 O 4.384021 5.375894 4.394626 4.100003 5.246908 17 C 4.240757 4.718069 2.810828 4.552348 5.329458 18 H 4.831704 5.438008 3.557738 4.887102 5.913342 19 H 4.906481 4.966385 2.678755 5.496038 5.977711 11 12 13 14 15 11 C 0.000000 12 H 1.114451 0.000000 13 H 1.084470 1.795462 0.000000 14 S 1.855910 2.317250 2.594853 0.000000 15 O 2.736119 2.732954 3.291877 1.433211 0.000000 16 O 2.723233 3.533256 3.148159 1.440349 2.458732 17 C 2.630024 2.703411 3.690696 1.880378 2.723858 18 H 2.639448 2.243197 3.699240 2.345117 2.776183 19 H 3.667947 3.698161 4.711962 2.587337 3.171649 16 17 18 19 16 O 0.000000 17 C 2.790989 0.000000 18 H 3.586282 1.115729 0.000000 19 H 3.273808 1.062695 1.747150 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 2.912514 -0.660628 0.309026 2 6 0 1.792918 -1.418694 -0.044454 3 6 0 0.651664 -0.770875 -0.479991 4 6 0 0.608989 0.677992 -0.558139 5 6 0 1.707584 1.413771 -0.122790 6 6 0 2.862578 0.743641 0.280980 7 1 0 3.837764 -1.133298 0.631549 8 1 0 1.786258 -2.510170 -0.002784 9 1 0 1.637029 2.506211 -0.111307 10 1 0 3.750539 1.294084 0.596831 11 6 0 -0.805001 1.254336 -0.852884 12 1 0 -1.268105 0.991009 -1.831759 13 1 0 -0.904582 2.320470 -0.681077 14 16 0 -1.652398 0.009510 0.231886 15 8 0 -3.049123 -0.101053 -0.069823 16 8 0 -1.278728 0.194593 1.610552 17 6 0 -0.702214 -1.364341 -0.631540 18 1 0 -1.087527 -1.239129 -1.671110 19 1 0 -0.864387 -2.380881 -0.367598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3297141 0.7528995 0.6808280 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 344.3074096783 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.018223 0.000499 -0.002258 Ang= -2.11 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) = -0.616807767847E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-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 -0.008145822 0.008111578 -0.000738117 2 6 0.003243128 -0.004893593 0.006312467 3 6 0.000197705 0.025785406 -0.008658169 4 6 0.022006481 0.008336316 -0.000971978 5 6 0.009522651 0.011866128 0.005580712 6 6 -0.002070786 -0.012709451 0.002107465 7 1 0.002059378 -0.002351107 0.000049696 8 1 -0.004195704 -0.000772626 -0.001183181 9 1 -0.001857142 -0.003589599 0.000934181 10 1 0.001095857 0.002611657 -0.000688604 11 6 -0.000621118 -0.051994699 -0.006752357 12 1 -0.017106824 0.006066506 0.005115738 13 1 0.000580455 -0.001179339 -0.003220284 14 16 -0.010990826 -0.005134975 0.005361283 15 8 0.006123964 0.003270329 0.005395628 16 8 0.001224731 -0.002071598 0.002590575 17 6 -0.005539133 0.041625948 -0.009837431 18 1 0.001719390 -0.011507570 0.005408052 19 1 0.002753615 -0.011469312 -0.006805676 ------------------------------------------------------------------- Cartesian Forces: Max 0.051994699 RMS 0.011533858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035194757 RMS 0.006021317 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.16D-02 DEPred=-2.79D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-01 DXNew= 5.0454D+00 2.3511D+00 Trust test= 1.13D+00 RLast= 7.84D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.01148 0.01309 0.01567 0.02015 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02160 Eigenvalues --- 0.02177 0.02702 0.03161 0.04463 0.05441 Eigenvalues --- 0.06026 0.06768 0.07525 0.08036 0.08611 Eigenvalues --- 0.08968 0.10910 0.15493 0.15997 0.15999 Eigenvalues --- 0.16005 0.16975 0.20718 0.21988 0.22342 Eigenvalues --- 0.22600 0.23167 0.25069 0.32930 0.33704 Eigenvalues --- 0.33719 0.33724 0.33726 0.35748 0.36584 Eigenvalues --- 0.37109 0.37426 0.38914 0.39938 0.40226 Eigenvalues --- 0.41935 0.44389 0.45611 0.45991 0.49137 Eigenvalues --- 0.52691 RFO step: Lambda=-1.75368073D-02 EMin= 7.35652867D-03 Quartic linear search produced a step of 0.50883. Iteration 1 RMS(Cart)= 0.07967238 RMS(Int)= 0.01645957 Iteration 2 RMS(Cart)= 0.01675426 RMS(Int)= 0.00532736 Iteration 3 RMS(Cart)= 0.00067289 RMS(Int)= 0.00528311 Iteration 4 RMS(Cart)= 0.00000944 RMS(Int)= 0.00528311 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00528311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64096 0.00275 0.01358 0.00480 0.01883 2.65979 R2 2.65589 -0.00758 -0.02378 -0.00831 -0.03172 2.62417 R3 2.05583 0.00061 0.00013 0.00192 0.00205 2.05788 R4 2.61290 0.00794 -0.02186 0.02780 0.00600 2.61889 R5 2.06413 -0.00132 0.00049 -0.00523 -0.00474 2.05939 R6 2.74313 -0.01923 -0.01339 -0.02878 -0.04072 2.70240 R7 2.80811 -0.00235 -0.00809 -0.00264 -0.00779 2.80032 R8 2.63060 -0.00397 -0.03520 0.01458 -0.02102 2.60957 R9 2.93876 -0.03519 0.02391 -0.07390 -0.05173 2.88703 R10 2.63623 0.00509 0.01470 0.00984 0.02448 2.66071 R11 2.06883 -0.00268 -0.00032 -0.00804 -0.00836 2.06046 R12 2.06251 -0.00089 -0.00109 -0.00259 -0.00367 2.05883 R13 2.10601 -0.00636 0.02399 -0.01564 0.00835 2.11436 R14 2.04935 -0.00016 0.00411 0.00854 0.01265 2.06200 R15 3.50716 -0.01382 -0.10920 0.07688 -0.03180 3.47536 R16 2.70838 0.00631 -0.00283 0.02238 0.01956 2.72793 R17 2.72187 -0.00223 -0.00887 -0.00255 -0.01142 2.71044 R18 3.55340 -0.01981 -0.05150 -0.05136 -0.10575 3.44765 R19 2.10842 -0.00088 0.00205 -0.00211 -0.00006 2.10837 R20 2.00820 0.01205 -0.00220 0.03800 0.03580 2.04400 A1 2.10420 -0.00164 0.00140 -0.00113 0.00070 2.10490 A2 2.11842 -0.00231 -0.00739 -0.01899 -0.02660 2.09182 A3 2.06037 0.00394 0.00593 0.02016 0.02588 2.08625 A4 2.07918 0.00005 -0.00308 0.00625 0.00320 2.08238 A5 2.13798 -0.00427 -0.00558 -0.02929 -0.03491 2.10307 A6 2.06594 0.00422 0.00876 0.02305 0.03177 2.09771 A7 2.10466 -0.00108 -0.00437 -0.00859 -0.01439 2.09027 A8 2.21058 0.00262 -0.00415 0.00196 -0.00154 2.20904 A9 1.94588 -0.00138 0.00863 0.01339 0.02244 1.96832 A10 2.08005 0.00369 0.01640 0.00556 0.02386 2.10391 A11 1.98980 -0.00165 -0.02532 -0.01077 -0.03964 1.95015 A12 2.19070 -0.00215 0.00685 0.00941 0.01802 2.20872 A13 2.08290 0.00069 -0.00782 0.00360 -0.00509 2.07781 A14 2.07128 0.00288 0.01443 0.01866 0.03351 2.10479 A15 2.12900 -0.00357 -0.00661 -0.02227 -0.02846 2.10055 A16 2.11199 -0.00173 -0.00294 -0.00503 -0.00809 2.10391 A17 2.05922 0.00369 0.00822 0.01943 0.02771 2.08693 A18 2.11190 -0.00197 -0.00529 -0.01444 -0.01967 2.09222 A19 2.04512 -0.00622 -0.05917 -0.03074 -0.11706 1.92806 A20 2.00183 -0.00413 -0.04054 0.02119 -0.02379 1.97803 A21 1.62662 0.01173 0.00724 0.07447 0.08126 1.70788 A22 1.91058 -0.00052 -0.02172 -0.03867 -0.09131 1.81928 A23 1.73673 0.00593 0.14372 0.03915 0.19234 1.92907 A24 2.12336 -0.00499 0.03765 -0.05578 -0.02172 2.10164 A25 1.93352 -0.00111 0.06063 -0.05068 0.01173 1.94525 A26 1.56174 -0.00769 0.02401 -0.02926 -0.00632 1.55542 A27 2.05357 0.00227 -0.02953 0.03907 0.01000 2.06356 A28 1.91710 -0.00262 0.01624 -0.02710 -0.00823 1.90888 A29 1.98483 0.00321 -0.02456 0.01186 -0.01830 1.96653 A30 1.69287 0.00270 -0.00615 0.05922 0.04984 1.74271 A31 1.94427 -0.00483 -0.00420 -0.02402 -0.03339 1.91087 A32 2.08948 0.00151 -0.03493 -0.00216 -0.03702 2.05246 A33 1.74298 0.00788 0.02949 0.08902 0.11916 1.86214 A34 2.10335 -0.00431 0.03472 -0.07527 -0.03900 2.06434 A35 1.86091 -0.00204 -0.00485 -0.02923 -0.03761 1.82331 A36 3.98709 0.00116 0.03111 -0.01161 0.02172 4.00881 A37 2.27860 0.00644 -0.01287 0.04349 0.03165 2.31025 D1 0.04974 -0.00004 -0.00142 -0.00442 -0.00618 0.04357 D2 -3.10594 0.00043 0.00485 -0.00293 0.00082 -3.10513 D3 -3.11339 -0.00033 -0.00566 -0.00185 -0.00724 -3.12063 D4 0.01411 0.00014 0.00060 -0.00036 -0.00025 0.01385 D5 -0.02127 0.00004 -0.00463 0.00777 0.00355 -0.01772 D6 3.10695 -0.00023 -0.00490 0.00443 -0.00013 3.10682 D7 3.14116 0.00039 -0.00043 0.00576 0.00525 -3.13678 D8 -0.01381 0.00013 -0.00070 0.00241 0.00157 -0.01224 D9 -0.01023 0.00013 0.01084 -0.00465 0.00542 -0.00482 D10 -2.90788 -0.00057 0.00909 -0.04315 -0.03564 -2.94352 D11 -3.13832 -0.00025 0.00504 -0.00566 -0.00101 -3.13933 D12 0.24723 -0.00096 0.00329 -0.04416 -0.04207 0.20516 D13 -0.05819 -0.00035 -0.01504 0.01097 -0.00285 -0.06104 D14 -2.98526 0.00045 -0.00560 -0.00974 -0.01536 -3.00062 D15 2.87362 0.00079 -0.01492 0.04309 0.03050 2.90412 D16 -0.05345 0.00159 -0.00549 0.02238 0.01798 -0.03547 D17 2.31960 -0.00090 0.02160 0.04074 0.06344 2.38304 D18 -2.15715 0.00784 0.05039 0.15866 0.20754 -1.94961 D19 0.02926 0.00149 0.00404 0.09088 0.09713 0.12639 D20 -0.59663 -0.00153 0.02136 0.00766 0.02894 -0.56769 D21 1.20981 0.00721 0.05015 0.12558 0.17304 1.38285 D22 -2.88697 0.00086 0.00380 0.05779 0.06264 -2.82433 D23 0.08617 0.00045 0.00887 -0.00740 0.00031 0.08649 D24 -3.05847 0.00020 0.00646 -0.01228 -0.00654 -3.06501 D25 2.98651 -0.00025 -0.00550 0.01316 0.00744 2.99395 D26 -0.15814 -0.00050 -0.00790 0.00828 0.00058 -0.15756 D27 -1.10889 -0.01336 -0.16722 -0.14650 -0.29452 -1.40341 D28 2.89793 -0.00169 0.03292 -0.07783 -0.05225 2.84568 D29 0.67823 -0.00136 0.00006 -0.06715 -0.06710 0.61113 D30 2.26309 -0.01335 -0.15792 -0.16795 -0.30812 1.95497 D31 -0.01327 -0.00168 0.04222 -0.09929 -0.06585 -0.07912 D32 -2.23297 -0.00134 0.00936 -0.08861 -0.08070 -2.31367 D33 -0.04821 -0.00002 0.00108 -0.00105 0.00055 -0.04767 D34 3.10716 0.00020 0.00126 0.00214 0.00387 3.11103 D35 3.09654 0.00022 0.00359 0.00393 0.00727 3.10381 D36 -0.03127 0.00045 0.00376 0.00711 0.01060 -0.02068 D37 1.14040 0.00048 -0.01687 0.06271 0.04308 1.18348 D38 -0.87144 0.00039 -0.00588 0.07059 0.06366 -0.80778 D39 -3.07909 -0.00240 -0.06623 0.05358 -0.00686 -3.08595 D40 1.19226 -0.00250 -0.05525 0.06147 0.01371 1.20597 D41 -0.98438 -0.00101 0.01155 0.00444 0.02114 -0.96324 D42 -2.99622 -0.00111 0.02253 0.01232 0.04171 -2.95450 D43 0.89199 -0.00680 -0.00222 -0.08561 -0.08576 0.80624 D44 -1.08426 -0.00409 -0.00254 -0.09357 -0.09784 -1.18210 D45 -3.11012 -0.00528 -0.03038 -0.08654 -0.11795 3.05512 D46 2.86777 -0.00622 -0.02644 -0.05879 -0.08254 2.78523 D47 0.89152 -0.00351 -0.02677 -0.06676 -0.09462 0.79690 D48 -1.13434 -0.00470 -0.05460 -0.05973 -0.11473 -1.24907 D49 -1.07250 -0.00250 -0.07827 -0.01780 -0.09271 -1.16521 D50 -3.04875 0.00021 -0.07860 -0.02576 -0.10480 3.12964 D51 1.20857 -0.00098 -0.10643 -0.01873 -0.12490 1.08367 Item Value Threshold Converged? Maximum Force 0.035195 0.000450 NO RMS Force 0.006021 0.000300 NO Maximum Displacement 0.462265 0.001800 NO RMS Displacement 0.090627 0.001200 NO Predicted change in Energy=-1.806915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533881 0.074415 0.186144 2 6 0 -3.133462 -0.060333 0.227718 3 6 0 -2.339584 1.070581 0.120955 4 6 0 -2.950051 2.354295 -0.035422 5 6 0 -4.321098 2.469768 -0.153141 6 6 0 -5.118819 1.318210 -0.011789 7 1 0 -5.166448 -0.806032 0.288894 8 1 0 -2.675650 -1.041799 0.349217 9 1 0 -4.782048 3.439377 -0.343522 10 1 0 -6.203580 1.398523 -0.073661 11 6 0 -1.916768 3.439766 -0.332244 12 1 0 -1.417177 3.773047 0.611792 13 1 0 -2.353728 4.352175 -0.741165 14 16 0 -0.767615 2.422490 -1.345561 15 8 0 0.571458 2.961435 -1.362408 16 8 0 -1.363152 2.045709 -2.594801 17 6 0 -0.873154 1.103173 -0.089865 18 1 0 -0.373785 1.493832 0.828177 19 1 0 -0.374697 0.164305 -0.289892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407500 0.000000 3 C 2.410712 1.385859 0.000000 4 C 2.784863 2.435839 1.430051 0.000000 5 C 2.428602 2.820805 2.441157 1.380927 0.000000 6 C 1.388653 2.428865 2.793401 2.403661 1.407987 7 H 1.088984 2.166296 3.397210 3.873663 3.411873 8 H 2.173832 1.089784 2.151091 3.428804 3.910366 9 H 3.415422 3.910514 3.434030 2.151404 1.090350 10 H 2.146778 3.412435 3.882768 3.391226 2.167400 11 C 4.294600 3.747612 2.448918 1.527751 2.598802 12 H 4.855399 4.217576 2.897426 2.186652 3.273593 13 H 4.890010 4.584424 3.392979 2.201181 2.785636 14 S 4.695139 3.773175 2.539570 2.546398 3.748512 15 O 6.066085 5.038454 3.774899 3.811894 5.063711 16 O 4.655446 3.941577 3.046248 3.027193 3.858882 17 C 3.812538 2.561953 1.481866 2.425237 3.709434 18 H 4.442223 3.223631 2.131589 2.850149 4.182907 19 H 4.187302 2.815878 2.202479 3.390171 4.572520 6 7 8 9 10 6 C 0.000000 7 H 2.145945 0.000000 8 H 3.415998 2.502658 0.000000 9 H 2.173204 4.309433 4.999774 0.000000 10 H 1.089488 2.463159 4.310486 2.501733 0.000000 11 C 3.854455 5.382660 4.596163 2.865302 4.755028 12 H 4.485224 5.926994 4.983517 3.513733 5.386823 13 H 4.169252 5.964856 5.512487 2.624511 4.898059 14 S 4.683093 5.696010 4.302809 4.260729 5.675910 15 O 6.074835 7.060041 5.431322 5.470519 7.071401 16 O 4.615869 5.559962 4.463474 4.324282 5.495884 17 C 4.251825 4.713905 2.835964 4.560882 5.338627 18 H 4.822005 5.343203 3.457949 4.958912 5.899907 19 H 4.890351 4.923152 2.675356 5.491240 5.962041 11 12 13 14 15 11 C 0.000000 12 H 1.118870 0.000000 13 H 1.091165 1.744422 0.000000 14 S 1.839080 2.465190 2.569968 0.000000 15 O 2.735198 2.917336 3.298001 1.443559 0.000000 16 O 2.714600 3.642644 3.120416 1.434305 2.469831 17 C 2.570514 2.813629 3.629367 1.824419 2.675707 18 H 2.741173 2.516010 3.814857 2.396381 2.801073 19 H 3.620555 3.863006 4.653865 2.523533 3.141566 16 17 18 19 16 O 0.000000 17 C 2.720878 0.000000 18 H 3.605579 1.115699 0.000000 19 H 3.135177 1.081639 1.737159 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 2.944797 -0.694300 0.269370 2 6 0 1.784726 -1.416601 -0.067637 3 6 0 0.642911 -0.728314 -0.445960 4 6 0 0.655398 0.701191 -0.483438 5 6 0 1.772403 1.404162 -0.077122 6 6 0 2.936257 0.694315 0.274996 7 1 0 3.852714 -1.226657 0.548956 8 1 0 1.783592 -2.505999 -0.038682 9 1 0 1.758473 2.493712 -0.037752 10 1 0 3.834122 1.236342 0.570005 11 6 0 -0.739916 1.272920 -0.728891 12 1 0 -0.994718 1.229276 -1.817488 13 1 0 -0.824102 2.330981 -0.475793 14 16 0 -1.696447 0.012426 0.208349 15 8 0 -3.068538 -0.073158 -0.231996 16 8 0 -1.440060 0.099740 1.616850 17 6 0 -0.717252 -1.294509 -0.605041 18 1 0 -1.001236 -1.283179 -1.683933 19 1 0 -0.872855 -2.319131 -0.295393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4066182 0.7320937 0.6627470 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8826860947 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.019216 0.008490 0.005525 Ang= -2.49 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) = -0.795028865917E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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 0.001545745 -0.002715655 0.001166701 2 6 0.000009134 -0.003125344 0.005228620 3 6 -0.007372907 -0.000826160 -0.005476985 4 6 0.019194998 0.011183138 -0.010302151 5 6 -0.004707888 0.004100126 0.005679764 6 6 -0.001599279 0.002833542 -0.000017179 7 1 0.000833535 -0.001087429 -0.000065724 8 1 -0.001164952 0.000070674 -0.000873353 9 1 -0.000289792 -0.001041331 0.000316778 10 1 0.000070520 0.001245076 -0.000391545 11 6 -0.005497768 -0.021166659 0.002451647 12 1 -0.002934920 -0.000350493 -0.007006282 13 1 0.002066002 -0.001018385 -0.005945204 14 16 -0.003084234 0.005496447 0.020528343 15 8 -0.002512996 0.001970372 0.003182240 16 8 -0.001956843 -0.000708663 -0.003381629 17 6 0.004453444 0.016635567 -0.000046560 18 1 0.002872020 -0.005299596 0.000152987 19 1 0.000076180 -0.006195227 -0.005200470 ------------------------------------------------------------------- Cartesian Forces: Max 0.021166659 RMS 0.006352309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017142378 RMS 0.003294439 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.78D-02 DEPred=-1.81D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 7.22D-01 DXNew= 5.0454D+00 2.1661D+00 Trust test= 9.86D-01 RLast= 7.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00598 0.01049 0.01285 0.01544 0.01928 Eigenvalues --- 0.02152 0.02155 0.02156 0.02157 0.02158 Eigenvalues --- 0.02170 0.02636 0.03586 0.05265 0.05735 Eigenvalues --- 0.06094 0.06672 0.07086 0.08080 0.08922 Eigenvalues --- 0.09856 0.11491 0.15578 0.15995 0.16002 Eigenvalues --- 0.16006 0.16504 0.21124 0.21986 0.22348 Eigenvalues --- 0.22856 0.23396 0.24701 0.32234 0.33461 Eigenvalues --- 0.33710 0.33722 0.33725 0.35171 0.36513 Eigenvalues --- 0.37053 0.37286 0.38669 0.39450 0.40475 Eigenvalues --- 0.41683 0.43579 0.45657 0.46354 0.48108 Eigenvalues --- 0.51266 RFO step: Lambda=-1.38878651D-02 EMin= 5.98030009D-03 Quartic linear search produced a step of 0.41433. Iteration 1 RMS(Cart)= 0.10724600 RMS(Int)= 0.01609307 Iteration 2 RMS(Cart)= 0.02139229 RMS(Int)= 0.00230446 Iteration 3 RMS(Cart)= 0.00017587 RMS(Int)= 0.00230061 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00230061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65979 -0.00035 0.00780 0.00430 0.01236 2.67215 R2 2.62417 0.00489 -0.01314 0.01296 0.00031 2.62448 R3 2.05788 0.00039 0.00085 0.00122 0.00207 2.05995 R4 2.61889 0.00279 0.00248 -0.00393 -0.00166 2.61723 R5 2.05939 -0.00065 -0.00196 -0.00051 -0.00248 2.05692 R6 2.70240 0.00132 -0.01687 0.02676 0.01036 2.71276 R7 2.80032 0.00527 -0.00323 0.04448 0.04217 2.84249 R8 2.60957 0.00421 -0.00871 0.00808 -0.00091 2.60866 R9 2.88703 -0.01681 -0.02143 0.02888 0.00722 2.89425 R10 2.66071 0.00004 0.01014 0.00554 0.01591 2.67662 R11 2.06046 -0.00086 -0.00347 0.00088 -0.00258 2.05788 R12 2.05883 0.00004 -0.00152 0.00165 0.00013 2.05896 R13 2.11436 -0.00733 0.00346 -0.00495 -0.00149 2.11287 R14 2.06200 0.00055 0.00524 0.00679 0.01203 2.07403 R15 3.47536 -0.01714 -0.01318 -0.32595 -0.33986 3.13550 R16 2.72793 -0.00163 0.00810 0.00054 0.00864 2.73657 R17 2.71044 0.00394 -0.00473 0.02434 0.01961 2.73005 R18 3.44765 -0.00807 -0.04381 -0.01442 -0.05889 3.38877 R19 2.10837 -0.00044 -0.00002 0.00229 0.00226 2.11063 R20 2.04400 0.00637 0.01483 0.00212 0.01695 2.06095 A1 2.10490 0.00019 0.00029 0.00348 0.00394 2.10883 A2 2.09182 -0.00143 -0.01102 -0.00541 -0.01653 2.07529 A3 2.08625 0.00123 0.01072 0.00209 0.01272 2.09897 A4 2.08238 -0.00070 0.00133 -0.00632 -0.00552 2.07686 A5 2.10307 -0.00069 -0.01447 0.00443 -0.00978 2.09329 A6 2.09771 0.00138 0.01317 0.00185 0.01528 2.11299 A7 2.09027 0.00129 -0.00596 0.00862 0.00272 2.09298 A8 2.20904 0.00339 -0.00064 0.02168 0.02216 2.23120 A9 1.96832 -0.00453 0.00930 -0.02280 -0.01650 1.95182 A10 2.10391 -0.00079 0.00989 -0.00438 0.00597 2.10987 A11 1.95015 0.00220 -0.01643 0.00125 -0.01923 1.93092 A12 2.20872 -0.00133 0.00747 0.01082 0.02122 2.22994 A13 2.07781 -0.00028 -0.00211 -0.00415 -0.00696 2.07085 A14 2.10479 0.00087 0.01388 0.00294 0.01716 2.12195 A15 2.10055 -0.00059 -0.01179 0.00129 -0.01017 2.09038 A16 2.10391 0.00033 -0.00335 0.00487 0.00166 2.10557 A17 2.08693 0.00116 0.01148 0.00207 0.01349 2.10042 A18 2.09222 -0.00150 -0.00815 -0.00694 -0.01517 2.07706 A19 1.92806 -0.00021 -0.04850 0.00183 -0.05852 1.86954 A20 1.97803 0.00032 -0.00986 0.00400 -0.00381 1.97422 A21 1.70788 0.00463 0.03367 0.05028 0.08114 1.78902 A22 1.81928 0.00156 -0.03783 -0.01410 -0.05652 1.76276 A23 1.92907 -0.00277 0.07969 -0.00643 0.07751 2.00658 A24 2.10164 -0.00356 -0.00900 -0.03199 -0.04088 2.06076 A25 1.94525 -0.00280 0.00486 0.03630 0.04253 1.98778 A26 1.55542 0.00340 -0.00262 0.09587 0.09220 1.64762 A27 2.06356 0.00250 0.00414 -0.00218 0.00249 2.06605 A28 1.90888 -0.00109 -0.00341 0.00592 0.00592 1.91479 A29 1.96653 -0.00119 -0.00758 -0.03610 -0.04880 1.91773 A30 1.74271 -0.00156 0.02065 -0.01586 -0.00122 1.74149 A31 1.91087 -0.00015 -0.01384 0.00145 -0.01365 1.89722 A32 2.05246 0.00098 -0.01534 0.00826 -0.00505 2.04741 A33 1.86214 0.00108 0.04937 -0.00522 0.04787 1.91001 A34 2.06434 0.00062 -0.01616 0.01531 -0.00055 2.06379 A35 1.82331 -0.00089 -0.01558 -0.00512 -0.02233 1.80098 A36 4.00881 -0.00030 0.00900 0.03412 0.04502 4.05383 A37 2.31025 -0.00170 0.01311 -0.08311 -0.06785 2.24239 D1 0.04357 0.00003 -0.00256 -0.01011 -0.01305 0.03052 D2 -3.10513 -0.00006 0.00034 -0.01552 -0.01518 -3.12031 D3 -3.12063 0.00003 -0.00300 -0.00211 -0.00546 -3.12609 D4 0.01385 -0.00006 -0.00010 -0.00752 -0.00759 0.00626 D5 -0.01772 0.00031 0.00147 0.00758 0.00880 -0.00892 D6 3.10682 0.00001 -0.00005 0.00722 0.00738 3.11420 D7 -3.13678 0.00034 0.00217 -0.00030 0.00149 -3.13528 D8 -0.01224 0.00004 0.00065 -0.00066 0.00007 -0.01217 D9 -0.00482 -0.00067 0.00225 -0.00682 -0.00384 -0.00866 D10 -2.94352 -0.00112 -0.01477 -0.05258 -0.06712 -3.01064 D11 -3.13933 -0.00058 -0.00042 -0.00144 -0.00158 -3.14090 D12 0.20516 -0.00102 -0.01743 -0.04720 -0.06486 0.14029 D13 -0.06104 0.00105 -0.00118 0.02692 0.02532 -0.03572 D14 -3.00062 0.00076 -0.00637 -0.01197 -0.02029 -3.02092 D15 2.90412 0.00222 0.01264 0.07115 0.08309 2.98721 D16 -0.03547 0.00194 0.00745 0.03226 0.03748 0.00201 D17 2.38304 0.00344 0.02629 0.12963 0.15286 2.53589 D18 -1.94961 0.00389 0.08599 0.11717 0.20088 -1.74873 D19 0.12639 0.00327 0.04025 0.11726 0.15782 0.28421 D20 -0.56769 0.00251 0.01199 0.08385 0.09228 -0.47540 D21 1.38285 0.00296 0.07170 0.07139 0.14030 1.52315 D22 -2.82433 0.00234 0.02595 0.07148 0.09725 -2.72708 D23 0.08649 -0.00074 0.00013 -0.02968 -0.02963 0.05685 D24 -3.06501 -0.00056 -0.00271 -0.02103 -0.02426 -3.08927 D25 2.99395 0.00003 0.00308 0.01382 0.01904 3.01299 D26 -0.15756 0.00022 0.00024 0.02247 0.02442 -0.13314 D27 -1.40341 -0.00200 -0.12203 -0.08044 -0.19548 -1.59890 D28 2.84568 -0.00403 -0.02165 -0.06644 -0.08816 2.75752 D29 0.61113 -0.00294 -0.02780 -0.06295 -0.09156 0.51957 D30 1.95497 -0.00242 -0.12766 -0.11993 -0.24237 1.71261 D31 -0.07912 -0.00445 -0.02728 -0.10593 -0.13504 -0.21416 D32 -2.31367 -0.00336 -0.03344 -0.10244 -0.13844 -2.45211 D33 -0.04767 0.00003 0.00023 0.01208 0.01276 -0.03490 D34 3.11103 0.00031 0.00160 0.01235 0.01389 3.12492 D35 3.10381 -0.00017 0.00301 0.00344 0.00732 3.11113 D36 -0.02068 0.00011 0.00439 0.00371 0.00845 -0.01223 D37 1.18348 0.00076 0.01785 0.07160 0.09048 1.27396 D38 -0.80778 0.00105 0.02638 0.06444 0.09169 -0.71609 D39 -3.08595 0.00183 -0.00284 0.09565 0.09846 -2.98749 D40 1.20597 0.00212 0.00568 0.08848 0.09968 1.30564 D41 -0.96324 -0.00137 0.00876 0.04424 0.05503 -0.90821 D42 -2.95450 -0.00108 0.01728 0.03707 0.05625 -2.89826 D43 0.80624 -0.00323 -0.03553 -0.05894 -0.09443 0.71181 D44 -1.18210 -0.00278 -0.04054 -0.05241 -0.09482 -1.27692 D45 3.05512 -0.00283 -0.04887 -0.05123 -0.10240 2.95272 D46 2.78523 -0.00295 -0.03420 -0.10621 -0.13885 2.64638 D47 0.79690 -0.00250 -0.03921 -0.09968 -0.13925 0.65765 D48 -1.24907 -0.00256 -0.04754 -0.09851 -0.14682 -1.39590 D49 -1.16521 -0.00149 -0.03841 -0.13579 -0.17151 -1.33672 D50 3.12964 -0.00104 -0.04342 -0.12926 -0.17190 2.95773 D51 1.08367 -0.00110 -0.05175 -0.12809 -0.17948 0.90419 Item Value Threshold Converged? Maximum Force 0.017142 0.000450 NO RMS Force 0.003294 0.000300 NO Maximum Displacement 0.524170 0.001800 NO RMS Displacement 0.110915 0.001200 NO Predicted change in Energy=-1.199154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.557083 0.079683 0.240285 2 6 0 -3.152263 -0.080359 0.220814 3 6 0 -2.351488 1.037288 0.054103 4 6 0 -2.952321 2.331143 -0.106175 5 6 0 -4.324754 2.476007 -0.138870 6 6 0 -5.133507 1.330163 0.059046 7 1 0 -5.185521 -0.798972 0.386235 8 1 0 -2.716539 -1.070108 0.344579 9 1 0 -4.792044 3.444992 -0.307961 10 1 0 -6.217419 1.440563 0.050065 11 6 0 -1.889949 3.381487 -0.443605 12 1 0 -1.543709 3.821963 0.523970 13 1 0 -2.303391 4.268061 -0.941224 14 16 0 -0.749519 2.490924 -1.255623 15 8 0 0.531432 3.144492 -1.085029 16 8 0 -1.150212 2.102791 -2.588253 17 6 0 -0.862019 1.082980 -0.150720 18 1 0 -0.374258 1.334123 0.822150 19 1 0 -0.368673 0.155719 -0.444359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414041 0.000000 3 C 2.411706 1.384980 0.000000 4 C 2.786461 2.441770 1.435531 0.000000 5 C 2.437233 2.835334 2.449679 1.380444 0.000000 6 C 1.388817 2.437431 2.797398 2.405584 1.416408 7 H 1.090078 2.162847 3.393215 3.876502 3.426681 8 H 2.172671 1.088474 2.158416 3.439081 3.923647 9 H 3.417760 3.923849 3.447382 2.160083 1.088983 10 H 2.155201 3.426010 3.886910 3.387980 2.165646 11 C 4.299211 3.744231 2.440491 1.531573 2.615536 12 H 4.813061 4.231722 2.937294 2.145650 3.159931 13 H 4.900776 4.580358 3.380959 2.206824 2.818003 14 S 4.748618 3.816352 2.528783 2.489799 3.745620 15 O 6.086255 5.067001 3.748220 3.708939 4.992457 16 O 4.868302 4.082305 3.091990 3.075785 4.026969 17 C 3.848764 2.595498 1.504180 2.435007 3.732452 18 H 4.405475 3.174850 2.141832 2.915861 4.223017 19 H 4.244679 2.871683 2.226473 3.394418 4.596481 6 7 8 9 10 6 C 0.000000 7 H 2.154756 0.000000 8 H 3.418269 2.484174 0.000000 9 H 2.173430 4.318329 5.011952 0.000000 10 H 1.089556 2.488642 4.318144 2.485481 0.000000 11 C 3.870563 5.387547 4.595779 2.905957 4.768426 12 H 4.394528 5.885134 5.033892 3.374299 5.266803 13 H 4.200161 5.978599 5.506363 2.696639 4.929201 14 S 4.721767 5.761704 4.371586 4.260319 5.718917 15 O 6.057412 7.099231 5.509624 5.388277 7.052574 16 O 4.844769 5.792368 4.595887 4.501574 5.751161 17 C 4.283773 4.745812 2.884502 4.587911 5.371079 18 H 4.820041 5.280944 3.390381 5.024913 5.894911 19 H 4.933192 4.980296 2.763612 5.513994 6.008586 11 12 13 14 15 11 C 0.000000 12 H 1.118080 0.000000 13 H 1.097530 1.709653 0.000000 14 S 1.659234 2.359948 2.381508 0.000000 15 O 2.516084 2.711836 3.052754 1.448132 0.000000 16 O 2.604186 3.577195 2.954813 1.444682 2.484502 17 C 2.534868 2.902058 3.584298 1.793258 2.657907 18 H 2.844496 2.765118 3.929254 2.407519 2.781195 19 H 3.566491 3.969851 4.571801 2.501275 3.186441 16 17 18 19 16 O 0.000000 17 C 2.657939 0.000000 18 H 3.581034 1.116898 0.000000 19 H 2.999696 1.090608 1.729945 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 3.007758 -0.650734 0.204456 2 6 0 1.841332 -1.406172 -0.056843 3 6 0 0.663103 -0.741155 -0.352981 4 6 0 0.638262 0.693903 -0.380186 5 6 0 1.766269 1.428120 -0.073344 6 6 0 2.971917 0.737618 0.202031 7 1 0 3.937672 -1.175879 0.422980 8 1 0 1.881474 -2.493615 -0.031707 9 1 0 1.747600 2.516535 -0.043524 10 1 0 3.869525 1.311821 0.429461 11 6 0 -0.794270 1.205615 -0.558277 12 1 0 -0.966599 1.325920 -1.656427 13 1 0 -0.929382 2.237881 -0.210794 14 16 0 -1.693935 0.014041 0.165470 15 8 0 -3.007185 0.013635 -0.444827 16 8 0 -1.606978 0.009542 1.607526 17 6 0 -0.713320 -1.327475 -0.508697 18 1 0 -0.934239 -1.438389 -1.597895 19 1 0 -0.876093 -2.332671 -0.118168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4878470 0.7251300 0.6515103 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 344.3404528927 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.005659 0.005583 -0.004611 Ang= -1.05 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) = -0.800073833574E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 0.003381997 -0.000451214 0.000601426 2 6 -0.001104569 0.001846454 0.003937629 3 6 0.002179102 -0.000759635 -0.005182670 4 6 0.010432911 0.001793473 -0.009175284 5 6 -0.002909652 -0.001546467 0.004904466 6 6 0.002781477 0.004013339 -0.000413278 7 1 0.000025999 0.000201239 -0.000303824 8 1 0.000063701 0.000280160 -0.000923140 9 1 0.000639005 -0.000480131 0.000076477 10 1 0.000307832 0.000009497 0.000018583 11 6 -0.062675765 0.020281516 0.035823660 12 1 0.002691867 0.002533552 -0.000414185 13 1 -0.003713195 0.003665382 -0.005001647 14 16 0.051565876 -0.029576922 -0.026055500 15 8 0.006448709 -0.000402744 -0.000629137 16 8 -0.000830043 0.001193289 -0.002594166 17 6 -0.008588849 0.003452109 0.012289612 18 1 0.002002402 -0.003522288 -0.001919038 19 1 -0.002698803 -0.002530609 -0.005039981 ------------------------------------------------------------------- Cartesian Forces: Max 0.062675765 RMS 0.013617535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061506524 RMS 0.006672194 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.04D-04 DEPred=-1.20D-02 R= 4.21D-02 Trust test= 4.21D-02 RLast= 8.30D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00980 0.01141 0.01489 0.02140 Eigenvalues --- 0.02155 0.02155 0.02156 0.02158 0.02160 Eigenvalues --- 0.02603 0.03110 0.04453 0.05069 0.06082 Eigenvalues --- 0.06347 0.06980 0.07985 0.08545 0.09177 Eigenvalues --- 0.10424 0.15401 0.15799 0.15998 0.16004 Eigenvalues --- 0.16044 0.20803 0.21864 0.22006 0.22393 Eigenvalues --- 0.23030 0.23852 0.25393 0.31007 0.33268 Eigenvalues --- 0.33710 0.33722 0.33725 0.34405 0.36365 Eigenvalues --- 0.37029 0.37220 0.38096 0.39891 0.40308 Eigenvalues --- 0.42253 0.43516 0.45706 0.46295 0.47787 Eigenvalues --- 0.51361 RFO step: Lambda=-1.49733803D-02 EMin= 4.82986426D-03 Quartic linear search produced a step of -0.45743. Iteration 1 RMS(Cart)= 0.05393887 RMS(Int)= 0.00652342 Iteration 2 RMS(Cart)= 0.00866902 RMS(Int)= 0.00120360 Iteration 3 RMS(Cart)= 0.00002837 RMS(Int)= 0.00120340 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67215 -0.00353 -0.00565 -0.00837 -0.01412 2.65803 R2 2.62448 -0.00024 -0.00014 0.00938 0.00889 2.63337 R3 2.05995 -0.00022 -0.00095 0.00033 -0.00062 2.05933 R4 2.61723 -0.00234 0.00076 0.00503 0.00602 2.62326 R5 2.05692 -0.00033 0.00113 -0.00548 -0.00434 2.05257 R6 2.71276 0.00238 -0.00474 0.00121 -0.00326 2.70950 R7 2.84249 -0.00314 -0.01929 -0.00848 -0.02710 2.81539 R8 2.60866 -0.00063 0.00042 0.01651 0.01704 2.62571 R9 2.89425 -0.01153 -0.00330 -0.08227 -0.08631 2.80794 R10 2.67662 -0.00521 -0.00728 -0.00774 -0.01527 2.66135 R11 2.05788 -0.00071 0.00118 -0.00683 -0.00565 2.05223 R12 2.05896 -0.00031 -0.00006 -0.00186 -0.00192 2.05704 R13 2.11287 0.00147 0.00068 -0.01778 -0.01710 2.09577 R14 2.07403 0.00663 -0.00550 0.01434 0.00884 2.08287 R15 3.13550 0.06151 0.15546 0.11834 0.27445 3.40994 R16 2.73657 0.00545 -0.00395 -0.00649 -0.01044 2.72613 R17 2.73005 0.00230 -0.00897 -0.00178 -0.01075 2.71931 R18 3.38877 0.00378 0.02694 -0.03953 -0.01314 3.37562 R19 2.11063 -0.00159 -0.00104 -0.00320 -0.00424 2.10639 R20 2.06095 0.00229 -0.00775 0.03107 0.02331 2.08426 A1 2.10883 0.00030 -0.00180 0.00092 -0.00090 2.10793 A2 2.07529 -0.00003 0.00756 -0.01321 -0.00563 2.06965 A3 2.09897 -0.00027 -0.00582 0.01237 0.00657 2.10554 A4 2.07686 0.00064 0.00253 0.00158 0.00465 2.08151 A5 2.09329 -0.00007 0.00447 -0.01149 -0.00730 2.08600 A6 2.11299 -0.00056 -0.00699 0.00994 0.00268 2.11567 A7 2.09298 -0.00099 -0.00124 0.00210 0.00019 2.09318 A8 2.23120 -0.00549 -0.01014 -0.01263 -0.02403 2.20717 A9 1.95182 0.00660 0.00755 0.01735 0.02709 1.97891 A10 2.10987 -0.00082 -0.00273 -0.00573 -0.00836 2.10151 A11 1.93092 0.00458 0.00880 0.02659 0.03622 1.96714 A12 2.22994 -0.00343 -0.00970 -0.00928 -0.02100 2.20894 A13 2.07085 0.00049 0.00318 0.00247 0.00599 2.07684 A14 2.12195 -0.00062 -0.00785 0.00652 -0.00151 2.12044 A15 2.09038 0.00013 0.00465 -0.00902 -0.00453 2.08585 A16 2.10557 0.00038 -0.00076 0.00002 -0.00094 2.10463 A17 2.10042 -0.00014 -0.00617 0.01231 0.00622 2.10664 A18 2.07706 -0.00023 0.00694 -0.01224 -0.00521 2.07184 A19 1.86954 0.00204 0.02677 0.01226 0.04166 1.91120 A20 1.97422 0.00221 0.00174 0.03860 0.03928 2.01350 A21 1.78902 -0.00432 -0.03712 0.02430 -0.01308 1.77594 A22 1.76276 -0.00006 0.02585 -0.01281 0.01097 1.77373 A23 2.00658 -0.00268 -0.03546 -0.00255 -0.03802 1.96856 A24 2.06076 0.00307 0.01870 -0.05315 -0.03456 2.02620 A25 1.98778 -0.00351 -0.01945 -0.04338 -0.06203 1.92575 A26 1.64762 -0.00886 -0.04218 0.01437 -0.02927 1.61835 A27 2.06605 -0.00118 -0.00114 0.03205 0.03016 2.09621 A28 1.91479 0.00039 -0.00271 -0.00090 -0.00471 1.91008 A29 1.91773 0.00271 0.02232 0.00457 0.02790 1.94563 A30 1.74149 0.00443 0.00056 0.03210 0.03530 1.77680 A31 1.89722 -0.00140 0.00624 -0.00506 -0.00031 1.89691 A32 2.04741 -0.00131 0.00231 -0.01164 -0.01117 2.03624 A33 1.91001 0.00277 -0.02190 0.06296 0.03751 1.94753 A34 2.06379 -0.00498 0.00025 -0.05589 -0.05398 2.00981 A35 1.80098 0.00079 0.01021 -0.01350 -0.00203 1.79895 A36 4.05383 -0.00469 -0.02059 -0.01134 -0.03187 4.02195 A37 2.24239 0.00871 0.03104 -0.02924 0.00106 2.24346 D1 0.03052 -0.00052 0.00597 -0.01330 -0.00692 0.02360 D2 -3.12031 0.00030 0.00694 -0.00898 -0.00237 -3.12267 D3 -3.12609 -0.00061 0.00250 -0.00701 -0.00402 -3.13011 D4 0.00626 0.00022 0.00347 -0.00269 0.00053 0.00679 D5 -0.00892 -0.00032 -0.00403 0.00768 0.00412 -0.00480 D6 3.11420 0.00024 -0.00338 0.01280 0.00927 3.12347 D7 -3.13528 -0.00023 -0.00068 0.00152 0.00126 -3.13402 D8 -0.01217 0.00033 -0.00003 0.00665 0.00642 -0.00575 D9 -0.00866 0.00120 0.00176 -0.00149 -0.00102 -0.00968 D10 -3.01064 -0.00056 0.03071 -0.06880 -0.03879 -3.04943 D11 -3.14090 0.00036 0.00072 -0.00573 -0.00560 3.13668 D12 0.14029 -0.00139 0.02967 -0.07305 -0.04337 0.09693 D13 -0.03572 -0.00103 -0.01158 0.02288 0.01244 -0.02328 D14 -3.02092 -0.00277 0.00928 -0.04849 -0.03774 -3.05865 D15 2.98721 -0.00036 -0.03801 0.07799 0.04191 3.02911 D16 0.00201 -0.00211 -0.01714 0.00662 -0.00827 -0.00626 D17 2.53589 -0.00312 -0.06992 0.10886 0.04281 2.57870 D18 -1.74873 0.00146 -0.09189 0.19148 0.10141 -1.64733 D19 0.28421 0.00061 -0.07219 0.16286 0.09156 0.37578 D20 -0.47540 -0.00434 -0.04221 0.04684 0.00865 -0.46675 D21 1.52315 0.00025 -0.06418 0.12947 0.06725 1.59040 D22 -2.72708 -0.00060 -0.04448 0.10085 0.05740 -2.66968 D23 0.05685 0.00020 0.01356 -0.02832 -0.01510 0.04176 D24 -3.08927 -0.00055 0.01110 -0.03347 -0.02199 -3.11126 D25 3.01299 0.00309 -0.00871 0.05982 0.04830 3.06128 D26 -0.13314 0.00235 -0.01117 0.05467 0.04140 -0.09173 D27 -1.59890 0.00094 0.08942 -0.10613 -0.01713 -1.61603 D28 2.75752 -0.00123 0.04033 -0.11667 -0.07764 2.67988 D29 0.51957 -0.00334 0.04188 -0.09150 -0.04877 0.47080 D30 1.71261 -0.00133 0.11087 -0.18443 -0.07296 1.63965 D31 -0.21416 -0.00350 0.06177 -0.19496 -0.13346 -0.34763 D32 -2.45211 -0.00561 0.06333 -0.16979 -0.10460 -2.55670 D33 -0.03490 0.00045 -0.00584 0.01318 0.00689 -0.02802 D34 3.12492 -0.00010 -0.00635 0.00786 0.00171 3.12663 D35 3.11113 0.00118 -0.00335 0.01819 0.01363 3.12477 D36 -0.01223 0.00063 -0.00386 0.01287 0.00846 -0.00377 D37 1.27396 0.00227 -0.04139 0.11007 0.06812 1.34209 D38 -0.71609 0.00480 -0.04194 0.10967 0.06652 -0.64956 D39 -2.98749 0.00075 -0.04504 0.13876 0.09217 -2.89532 D40 1.30564 0.00328 -0.04560 0.13836 0.09057 1.39621 D41 -0.90821 0.00089 -0.02517 0.07441 0.04954 -0.85867 D42 -2.89826 0.00342 -0.02573 0.07400 0.04794 -2.85032 D43 0.71181 -0.00582 0.04319 -0.11277 -0.06822 0.64359 D44 -1.27692 -0.00725 0.04338 -0.14371 -0.09992 -1.37684 D45 2.95272 -0.00710 0.04684 -0.13767 -0.08898 2.86374 D46 2.64638 0.00033 0.06351 -0.11846 -0.05479 2.59159 D47 0.65765 -0.00111 0.06370 -0.14941 -0.08649 0.57116 D48 -1.39590 -0.00096 0.06716 -0.14336 -0.07555 -1.47145 D49 -1.33672 0.00125 0.07845 -0.07281 0.00603 -1.33068 D50 2.95773 -0.00018 0.07863 -0.10375 -0.02567 2.93207 D51 0.90419 -0.00003 0.08210 -0.09771 -0.01473 0.88946 Item Value Threshold Converged? Maximum Force 0.061507 0.000450 NO RMS Force 0.006672 0.000300 NO Maximum Displacement 0.230115 0.001800 NO RMS Displacement 0.058893 0.001200 NO Predicted change in Energy=-1.453647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.544846 0.082863 0.262075 2 6 0 -3.147031 -0.066335 0.214209 3 6 0 -2.351267 1.054436 0.020192 4 6 0 -2.958076 2.343527 -0.140526 5 6 0 -4.341190 2.475869 -0.131052 6 6 0 -5.134764 1.333501 0.089444 7 1 0 -5.158398 -0.802760 0.425739 8 1 0 -2.709770 -1.053393 0.333781 9 1 0 -4.819922 3.439354 -0.279023 10 1 0 -6.217391 1.444934 0.109984 11 6 0 -1.969059 3.408617 -0.449273 12 1 0 -1.636935 3.889935 0.493055 13 1 0 -2.363442 4.270447 -1.011917 14 16 0 -0.656007 2.468716 -1.254611 15 8 0 0.614955 3.095142 -0.983750 16 8 0 -1.028441 2.146883 -2.606803 17 6 0 -0.873153 1.069380 -0.165766 18 1 0 -0.390425 1.241261 0.824126 19 1 0 -0.408077 0.130561 -0.510456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406569 0.000000 3 C 2.411275 1.388168 0.000000 4 C 2.791152 2.443149 1.433807 0.000000 5 C 2.433619 2.829845 2.450130 1.389463 0.000000 6 C 1.393521 2.434377 2.798308 2.410603 1.408326 7 H 1.089752 2.152362 3.390226 3.880875 3.424508 8 H 2.159565 1.086176 2.160974 3.438850 3.915774 9 H 3.410937 3.915572 3.445522 2.164831 1.085995 10 H 2.162355 3.423728 3.886833 3.390186 2.154311 11 C 4.266302 3.728688 2.430771 1.485898 2.568713 12 H 4.796154 4.243845 2.962081 2.130309 3.114818 13 H 4.890546 4.574394 3.377592 2.196801 2.812102 14 S 4.807879 3.845662 2.549356 2.560543 3.852663 15 O 6.103232 5.057922 3.737760 3.747332 5.066948 16 O 4.985554 4.164717 3.137581 3.137624 4.148720 17 C 3.825911 2.569971 1.489841 2.443561 3.742552 18 H 4.349368 3.111380 2.127467 2.956074 4.247960 19 H 4.208555 2.840031 2.216105 3.396551 4.594974 6 7 8 9 10 6 C 0.000000 7 H 2.162698 0.000000 8 H 3.411386 2.463138 0.000000 9 H 2.160905 4.313558 5.001305 0.000000 10 H 1.088541 2.504655 4.312207 2.466162 0.000000 11 C 3.823350 5.354738 4.590355 2.856107 4.713506 12 H 4.351214 5.867420 5.060912 3.306136 5.206280 13 H 4.185555 5.967920 5.502193 2.694837 4.908677 14 S 4.811908 5.813575 4.375635 4.385443 5.817151 15 O 6.108550 7.107172 5.477228 5.491176 7.113395 16 O 4.979280 5.912128 4.660008 4.632967 5.899057 17 C 4.277408 4.713610 2.851119 4.605062 5.364510 18 H 4.801772 5.202913 3.299279 5.066458 5.874097 19 H 4.914113 4.930831 2.722550 5.519606 5.988377 11 12 13 14 15 11 C 0.000000 12 H 1.109033 0.000000 13 H 1.102206 1.713926 0.000000 14 S 1.804464 2.456912 2.494088 0.000000 15 O 2.657266 2.807784 3.202028 1.442608 0.000000 16 O 2.670519 3.607993 2.972443 1.438995 2.496847 17 C 2.598733 2.995486 3.630945 1.786302 2.643345 18 H 2.968343 2.945991 4.054605 2.428647 2.777783 19 H 3.631261 4.080443 4.605819 2.466212 3.171646 16 17 18 19 16 O 0.000000 17 C 2.672787 0.000000 18 H 3.605342 1.114655 0.000000 19 H 2.974067 1.102945 1.736397 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 3.011614 -0.700390 0.188871 2 6 0 1.825194 -1.415848 -0.053954 3 6 0 0.654674 -0.718556 -0.319810 4 6 0 0.663236 0.715169 -0.332514 5 6 0 1.831165 1.413990 -0.052872 6 6 0 3.015849 0.693119 0.192593 7 1 0 3.926343 -1.259057 0.385649 8 1 0 1.841587 -2.501728 -0.034602 9 1 0 1.851117 2.499566 -0.030260 10 1 0 3.931186 1.245567 0.397241 11 6 0 -0.691622 1.295246 -0.521626 12 1 0 -0.870736 1.473309 -1.601518 13 1 0 -0.835676 2.304694 -0.103148 14 16 0 -1.745309 -0.002991 0.156912 15 8 0 -3.008015 -0.006684 -0.540711 16 8 0 -1.715465 0.029416 1.595233 17 6 0 -0.705067 -1.303256 -0.489682 18 1 0 -0.887812 -1.472524 -1.576148 19 1 0 -0.873484 -2.300664 -0.050024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4711589 0.7104754 0.6368266 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 342.9456996181 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.004393 0.005603 0.005647 Ang= -1.04 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) = -0.916379711124E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 0.9973 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 -0.000892443 0.000886835 0.000318420 2 6 0.000260401 0.001618916 0.002593864 3 6 -0.006731497 0.000173649 -0.004148296 4 6 -0.002102524 -0.007279842 -0.004961655 5 6 0.001627928 -0.002573680 0.004489103 6 6 0.001843615 -0.000056196 -0.000055159 7 1 -0.001009782 0.000857442 -0.000216687 8 1 0.001355524 -0.000583041 -0.000448987 9 1 0.000873426 0.001224065 -0.000530884 10 1 -0.000404090 -0.001177468 0.000148085 11 6 0.002274246 0.003940181 -0.001200961 12 1 0.003454857 0.000831970 -0.000506687 13 1 -0.000784538 -0.003217610 -0.003553292 14 16 -0.006158805 0.006989862 0.012087342 15 8 0.002424260 0.000575031 -0.001065479 16 8 0.002492477 -0.000235092 -0.002567378 17 6 0.003258971 -0.001138895 0.003160280 18 1 0.002646649 -0.000644250 -0.001864168 19 1 -0.004428674 -0.000191880 -0.001677460 ------------------------------------------------------------------- Cartesian Forces: Max 0.012087342 RMS 0.003145010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006308325 RMS 0.001550942 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.16D-02 DEPred=-1.45D-02 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 2.5227D+00 1.5354D+00 Trust test= 8.00D-01 RLast= 5.12D-01 DXMaxT set to 1.54D+00 ITU= 1 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00978 0.01117 0.01476 0.02136 Eigenvalues --- 0.02155 0.02155 0.02156 0.02157 0.02159 Eigenvalues --- 0.02508 0.03130 0.04615 0.05348 0.05971 Eigenvalues --- 0.06147 0.06912 0.08007 0.08537 0.09026 Eigenvalues --- 0.10565 0.15550 0.15947 0.15999 0.16004 Eigenvalues --- 0.16177 0.21694 0.21994 0.22395 0.22718 Eigenvalues --- 0.23385 0.24171 0.27092 0.31077 0.33273 Eigenvalues --- 0.33710 0.33723 0.33725 0.34397 0.36350 Eigenvalues --- 0.37120 0.37204 0.38088 0.39592 0.40274 Eigenvalues --- 0.42080 0.43611 0.45666 0.46451 0.47718 Eigenvalues --- 0.51497 RFO step: Lambda=-5.39371991D-03 EMin= 4.91677916D-03 Quartic linear search produced a step of 0.00963. Iteration 1 RMS(Cart)= 0.08097555 RMS(Int)= 0.00310018 Iteration 2 RMS(Cart)= 0.00413887 RMS(Int)= 0.00054338 Iteration 3 RMS(Cart)= 0.00000762 RMS(Int)= 0.00054335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65803 0.00046 -0.00014 0.00090 0.00080 2.65883 R2 2.63337 -0.00238 0.00009 -0.00859 -0.00840 2.62497 R3 2.05933 -0.00016 -0.00001 -0.00042 -0.00043 2.05890 R4 2.62326 -0.00099 0.00006 -0.00721 -0.00721 2.61605 R5 2.05257 0.00103 -0.00004 0.00216 0.00212 2.05469 R6 2.70950 -0.00337 -0.00003 -0.00593 -0.00572 2.70378 R7 2.81539 0.00239 -0.00026 -0.00190 -0.00214 2.81325 R8 2.62571 -0.00253 0.00016 -0.00861 -0.00848 2.61722 R9 2.80794 0.00547 -0.00083 0.02344 0.02286 2.83080 R10 2.66135 -0.00060 -0.00015 -0.00101 -0.00109 2.66026 R11 2.05223 0.00077 -0.00005 0.00144 0.00138 2.05361 R12 2.05704 0.00028 -0.00002 0.00056 0.00054 2.05758 R13 2.09577 0.00097 -0.00016 0.00527 0.00511 2.10088 R14 2.08287 -0.00042 0.00009 0.00278 0.00286 2.08573 R15 3.40994 -0.00631 0.00264 -0.02563 -0.02339 3.38655 R16 2.72613 0.00219 -0.00010 0.00834 0.00824 2.73438 R17 2.71931 0.00182 -0.00010 0.00526 0.00516 2.72446 R18 3.37562 0.00111 -0.00013 -0.00345 -0.00367 3.37195 R19 2.10639 -0.00061 -0.00004 -0.00249 -0.00253 2.10386 R20 2.08426 -0.00118 0.00022 -0.00332 -0.00310 2.08117 A1 2.10793 -0.00083 -0.00001 -0.00314 -0.00314 2.10479 A2 2.06965 0.00178 -0.00005 0.00752 0.00746 2.07711 A3 2.10554 -0.00095 0.00006 -0.00434 -0.00429 2.10125 A4 2.08151 -0.00052 0.00004 -0.00016 -0.00026 2.08124 A5 2.08600 0.00134 -0.00007 0.00486 0.00486 2.09086 A6 2.11567 -0.00082 0.00003 -0.00468 -0.00459 2.11109 A7 2.09318 0.00121 0.00000 0.00479 0.00493 2.09810 A8 2.20717 0.00014 -0.00023 -0.00869 -0.00841 2.19876 A9 1.97891 -0.00129 0.00026 0.00781 0.00643 1.98534 A10 2.10151 -0.00078 -0.00008 -0.00558 -0.00578 2.09573 A11 1.96714 0.00118 0.00035 0.01617 0.01498 1.98212 A12 2.20894 -0.00031 -0.00020 -0.00517 -0.00508 2.20386 A13 2.07684 0.00088 0.00006 0.00480 0.00477 2.08161 A14 2.12044 -0.00184 -0.00001 -0.00869 -0.00867 2.11177 A15 2.08585 0.00096 -0.00004 0.00392 0.00392 2.08977 A16 2.10463 0.00007 -0.00001 -0.00003 0.00001 2.10464 A17 2.10664 -0.00129 0.00006 -0.00526 -0.00523 2.10141 A18 2.07184 0.00122 -0.00005 0.00535 0.00527 2.07712 A19 1.91120 0.00166 0.00040 0.01502 0.01627 1.92747 A20 2.01350 -0.00015 0.00038 -0.01420 -0.01329 2.00021 A21 1.77594 -0.00002 -0.00013 0.01861 0.01641 1.79235 A22 1.77373 0.00171 0.00011 0.01722 0.01694 1.79068 A23 1.96856 -0.00275 -0.00037 -0.01486 -0.01523 1.95333 A24 2.02620 -0.00051 -0.00033 -0.02200 -0.02139 2.00481 A25 1.92575 -0.00017 -0.00060 -0.00073 -0.00073 1.92501 A26 1.61835 0.00136 -0.00028 0.03653 0.03353 1.65188 A27 2.09621 -0.00123 0.00029 -0.02001 -0.02072 2.07549 A28 1.91008 0.00100 -0.00005 -0.00121 -0.00152 1.90856 A29 1.94563 -0.00175 0.00027 -0.02573 -0.02481 1.92082 A30 1.77680 0.00047 0.00034 0.02529 0.02385 1.80064 A31 1.89691 0.00168 0.00000 0.00737 0.00731 1.90422 A32 2.03624 -0.00232 -0.00011 -0.02853 -0.02766 2.00858 A33 1.94753 -0.00203 0.00036 0.00234 0.00288 1.95041 A34 2.00981 0.00159 -0.00052 -0.00663 -0.00648 2.00333 A35 1.79895 0.00050 -0.00002 0.00075 0.00049 1.79944 A36 4.02195 -0.00140 -0.00031 -0.02074 -0.02145 4.00050 A37 2.24346 0.00090 0.00001 0.01919 0.01986 2.26331 D1 0.02360 -0.00014 -0.00007 -0.01028 -0.01024 0.01336 D2 -3.12267 -0.00015 -0.00002 -0.00641 -0.00629 -3.12896 D3 -3.13011 -0.00009 -0.00004 -0.00650 -0.00651 -3.13663 D4 0.00679 -0.00009 0.00001 -0.00263 -0.00256 0.00424 D5 -0.00480 0.00010 0.00004 0.00256 0.00258 -0.00222 D6 3.12347 0.00010 0.00009 0.00815 0.00813 3.13160 D7 -3.13402 0.00003 0.00001 -0.00138 -0.00128 -3.13530 D8 -0.00575 0.00003 0.00006 0.00420 0.00427 -0.00148 D9 -0.00968 -0.00019 -0.00001 0.00366 0.00366 -0.00602 D10 -3.04943 -0.00086 -0.00037 -0.04735 -0.04748 -3.09692 D11 3.13668 -0.00019 -0.00005 -0.00031 -0.00037 3.13631 D12 0.09693 -0.00086 -0.00042 -0.05131 -0.05151 0.04541 D13 -0.02328 0.00055 0.00012 0.01081 0.01070 -0.01258 D14 -3.05865 -0.00027 -0.00036 -0.04011 -0.04081 -3.09947 D15 3.02911 0.00120 0.00040 0.05457 0.05508 3.08420 D16 -0.00626 0.00038 -0.00008 0.00365 0.00357 -0.00269 D17 2.57870 0.00240 0.00041 0.12340 0.12371 2.70241 D18 -1.64733 0.00103 0.00098 0.14158 0.14233 -1.50500 D19 0.37578 0.00144 0.00088 0.13018 0.13116 0.50694 D20 -0.46675 0.00164 0.00008 0.07533 0.07543 -0.39132 D21 1.59040 0.00027 0.00065 0.09351 0.09405 1.68446 D22 -2.66968 0.00068 0.00055 0.08211 0.08289 -2.58679 D23 0.04176 -0.00056 -0.00015 -0.01831 -0.01818 0.02358 D24 -3.11126 -0.00027 -0.00021 -0.01577 -0.01574 -3.12700 D25 3.06128 0.00047 0.00046 0.04158 0.04169 3.10297 D26 -0.09173 0.00076 0.00040 0.04412 0.04413 -0.04760 D27 -1.61603 0.00131 -0.00016 -0.07651 -0.07672 -1.69275 D28 2.67988 -0.00187 -0.00075 -0.09982 -0.10100 2.57888 D29 0.47080 -0.00112 -0.00047 -0.07719 -0.07807 0.39273 D30 1.63965 0.00045 -0.00070 -0.13129 -0.13209 1.50756 D31 -0.34763 -0.00273 -0.00128 -0.15460 -0.15637 -0.50400 D32 -2.55670 -0.00198 -0.00101 -0.13198 -0.13344 -2.69015 D33 -0.02802 0.00024 0.00007 0.01168 0.01163 -0.01639 D34 3.12663 0.00025 0.00002 0.00628 0.00623 3.13286 D35 3.12477 -0.00003 0.00013 0.00927 0.00930 3.13407 D36 -0.00377 -0.00001 0.00008 0.00388 0.00391 0.00014 D37 1.34209 0.00069 0.00066 0.09451 0.09487 1.43696 D38 -0.64956 0.00206 0.00064 0.10706 0.10762 -0.54194 D39 -2.89532 0.00140 0.00089 0.11624 0.11648 -2.77884 D40 1.39621 0.00276 0.00087 0.12879 0.12923 1.52544 D41 -0.85867 0.00121 0.00048 0.11198 0.11249 -0.74618 D42 -2.85032 0.00257 0.00046 0.12454 0.12524 -2.72508 D43 0.64359 -0.00097 -0.00066 -0.09909 -0.10060 0.54299 D44 -1.37684 -0.00231 -0.00096 -0.12225 -0.12360 -1.50044 D45 2.86374 -0.00256 -0.00086 -0.12039 -0.12190 2.74184 D46 2.59159 0.00137 -0.00053 -0.05674 -0.05799 2.53361 D47 0.57116 0.00003 -0.00083 -0.07990 -0.08098 0.49017 D48 -1.47145 -0.00022 -0.00073 -0.07804 -0.07928 -1.55073 D49 -1.33068 -0.00101 0.00006 -0.10900 -0.10878 -1.43946 D50 2.93207 -0.00235 -0.00025 -0.13217 -0.13178 2.80029 D51 0.88946 -0.00260 -0.00014 -0.13031 -0.13007 0.75939 Item Value Threshold Converged? Maximum Force 0.006308 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.368313 0.001800 NO RMS Displacement 0.080700 0.001200 NO Predicted change in Energy=-3.670315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.550700 0.082899 0.305039 2 6 0 -3.154970 -0.068471 0.211991 3 6 0 -2.368620 1.044705 -0.030753 4 6 0 -2.972708 2.331641 -0.192011 5 6 0 -4.349288 2.466100 -0.120556 6 6 0 -5.139125 1.330324 0.140074 7 1 0 -5.165500 -0.795023 0.500838 8 1 0 -2.709085 -1.052895 0.331616 9 1 0 -4.824723 3.434122 -0.254230 10 1 0 -6.220320 1.442279 0.203513 11 6 0 -1.991079 3.419115 -0.504743 12 1 0 -1.711779 3.967901 0.420882 13 1 0 -2.385441 4.222225 -1.151034 14 16 0 -0.604672 2.513220 -1.189433 15 8 0 0.650420 3.115934 -0.795478 16 8 0 -0.833537 2.227682 -2.583942 17 6 0 -0.890764 1.049305 -0.210124 18 1 0 -0.402774 1.118876 0.788124 19 1 0 -0.468575 0.122998 -0.630347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406995 0.000000 3 C 2.408173 1.384352 0.000000 4 C 2.791766 2.440692 1.430780 0.000000 5 C 2.429269 2.821531 2.439565 1.384976 0.000000 6 C 1.389074 2.428718 2.790423 2.409623 1.407750 7 H 1.089525 2.157207 3.389650 3.881290 3.418663 8 H 2.163858 1.087297 2.155726 3.434934 3.908716 9 H 3.408601 3.908145 3.433904 2.156222 1.086725 10 H 2.155424 3.417427 3.879244 3.390337 2.157311 11 C 4.282258 3.745878 2.450516 1.497997 2.572350 12 H 4.813121 4.291706 3.029933 2.154745 3.083020 13 H 4.893109 4.567284 3.369265 2.199753 2.828878 14 S 4.869398 3.890133 2.571106 2.575930 3.894466 15 O 6.120628 5.063242 3.740241 3.755841 5.086736 16 O 5.173355 4.298675 3.205416 3.210637 4.299490 17 C 3.820270 2.560123 1.488709 2.445242 3.738545 18 H 4.302546 3.052262 2.130871 3.005998 4.267983 19 H 4.188114 2.821863 2.195274 3.367629 4.561792 6 7 8 9 10 6 C 0.000000 7 H 2.155910 0.000000 8 H 3.409035 2.475705 0.000000 9 H 2.163397 4.309515 4.995244 0.000000 10 H 1.088825 2.491298 4.309418 2.474804 0.000000 11 C 3.832627 5.370949 4.605855 2.844735 4.721862 12 H 4.333863 5.883879 5.119667 3.229724 5.172326 13 H 4.196764 5.969103 5.489070 2.715780 4.926377 14 S 4.871149 5.882401 4.411272 4.419445 5.884106 15 O 6.130456 7.127479 5.471357 5.511024 7.141860 16 O 5.173355 6.117068 4.772876 4.776256 6.115896 17 C 4.272023 4.709606 2.831787 4.600579 5.360008 18 H 4.785154 5.140924 3.200634 5.099068 5.855783 19 H 4.885205 4.917668 2.707025 5.484618 5.959731 11 12 13 14 15 11 C 0.000000 12 H 1.111736 0.000000 13 H 1.103721 1.728995 0.000000 14 S 1.792085 2.436164 2.468463 0.000000 15 O 2.674690 2.790227 3.250654 1.446970 0.000000 16 O 2.661294 3.581710 2.905139 1.441724 2.487916 17 C 2.629352 3.096844 3.631363 1.784360 2.643642 18 H 3.079823 3.156787 4.161980 2.428103 2.757762 19 H 3.632930 4.175394 4.555124 2.458508 3.199544 16 17 18 19 16 O 0.000000 17 C 2.650823 0.000000 18 H 3.575729 1.113316 0.000000 19 H 2.894724 1.101306 1.734405 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 3.048708 -0.701902 0.148317 2 6 0 1.849714 -1.412860 -0.042959 3 6 0 0.672960 -0.712361 -0.245395 4 6 0 0.678788 0.718393 -0.251932 5 6 0 1.860761 1.408648 -0.040638 6 6 0 3.054307 0.687158 0.150829 7 1 0 3.973356 -1.257127 0.302639 8 1 0 1.858391 -2.500054 -0.030783 9 1 0 1.879953 2.495143 -0.029098 10 1 0 3.982485 1.234147 0.308400 11 6 0 -0.681064 1.322086 -0.426144 12 1 0 -0.853578 1.589294 -1.491412 13 1 0 -0.825183 2.286765 0.090407 14 16 0 -1.768867 0.005974 0.118010 15 8 0 -2.978288 -0.024919 -0.675759 16 8 0 -1.878414 0.009955 1.555561 17 6 0 -0.681876 -1.307211 -0.409186 18 1 0 -0.838509 -1.567437 -1.480270 19 1 0 -0.835215 -2.268320 0.106208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5068302 0.6968301 0.6221960 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 342.2198111349 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002203 0.006303 -0.000394 Ang= -0.77 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) = -0.956431472667E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9972 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 0.000202098 -0.002290362 0.000531157 2 6 -0.001213420 -0.002041486 0.001876257 3 6 -0.001917537 0.004122702 -0.003251397 4 6 0.005538552 -0.000491327 -0.003322155 5 6 -0.001289056 0.000890709 0.002398254 6 6 -0.000909405 0.002070598 -0.000277883 7 1 -0.000429154 0.000162710 -0.000024350 8 1 0.000582927 -0.000483831 -0.000206803 9 1 -0.000008360 0.000939936 -0.000472536 10 1 -0.000439184 -0.000362632 0.000040057 11 6 0.000541881 -0.000523460 0.001550591 12 1 0.000355602 -0.000135806 -0.000891046 13 1 -0.001152196 -0.002863709 -0.001988953 14 16 -0.001381011 -0.001010203 0.003876052 15 8 -0.002323242 0.001293410 0.000931899 16 8 0.001023571 0.001495750 -0.001704699 17 6 0.002616537 0.000429791 0.004685405 18 1 0.002283759 -0.000396728 -0.001121948 19 1 -0.002082361 -0.000806062 -0.002627900 ------------------------------------------------------------------- Cartesian Forces: Max 0.005538552 RMS 0.001875843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003718102 RMS 0.001033506 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.01D-03 DEPred=-3.67D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 2.5822D+00 1.8018D+00 Trust test= 1.09D+00 RLast= 6.01D-01 DXMaxT set to 1.80D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00947 0.01128 0.01462 0.02139 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02159 Eigenvalues --- 0.02859 0.03166 0.04939 0.05244 0.06055 Eigenvalues --- 0.06534 0.06950 0.08122 0.08500 0.09141 Eigenvalues --- 0.10422 0.15500 0.15946 0.16000 0.16004 Eigenvalues --- 0.16179 0.21868 0.22015 0.22432 0.23054 Eigenvalues --- 0.23514 0.24399 0.26375 0.32295 0.33320 Eigenvalues --- 0.33720 0.33721 0.33725 0.34877 0.36375 Eigenvalues --- 0.37114 0.37201 0.38233 0.39562 0.40404 Eigenvalues --- 0.42330 0.44232 0.45738 0.46368 0.48777 Eigenvalues --- 0.51892 RFO step: Lambda=-5.05046552D-03 EMin= 2.62011406D-03 Quartic linear search produced a step of 1.19804. Iteration 1 RMS(Cart)= 0.13620100 RMS(Int)= 0.02205379 Iteration 2 RMS(Cart)= 0.02476202 RMS(Int)= 0.00207591 Iteration 3 RMS(Cart)= 0.00053453 RMS(Int)= 0.00201245 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00201245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65883 0.00121 0.00096 0.00250 0.00369 2.66252 R2 2.62497 0.00248 -0.01007 0.01411 0.00449 2.62946 R3 2.05890 0.00011 -0.00051 0.00053 0.00001 2.05892 R4 2.61605 0.00328 -0.00864 0.01625 0.00739 2.62343 R5 2.05469 0.00065 0.00254 -0.00028 0.00225 2.05695 R6 2.70378 -0.00165 -0.00685 0.00351 -0.00224 2.70155 R7 2.81325 0.00246 -0.00256 0.00891 0.00696 2.82021 R8 2.61722 0.00190 -0.01016 0.01667 0.00628 2.62351 R9 2.83080 -0.00362 0.02739 -0.03799 -0.00993 2.82087 R10 2.66026 0.00068 -0.00131 0.00188 0.00081 2.66107 R11 2.05361 0.00090 0.00165 0.00121 0.00286 2.05647 R12 2.05758 0.00040 0.00064 0.00071 0.00135 2.05893 R13 2.10088 -0.00072 0.00612 -0.00443 0.00169 2.10257 R14 2.08573 -0.00051 0.00343 0.00405 0.00748 2.09321 R15 3.38655 -0.00372 -0.02803 -0.00033 -0.02980 3.35675 R16 2.73438 -0.00122 0.00988 -0.01572 -0.00584 2.72853 R17 2.72446 0.00119 0.00618 -0.00630 -0.00012 2.72434 R18 3.37195 0.00008 -0.00440 -0.00862 -0.01390 3.35805 R19 2.10386 -0.00003 -0.00303 0.00209 -0.00094 2.10292 R20 2.08117 0.00088 -0.00371 0.01393 0.01022 2.09138 A1 2.10479 -0.00028 -0.00376 0.00099 -0.00259 2.10220 A2 2.07711 0.00060 0.00894 -0.00343 0.00541 2.08253 A3 2.10125 -0.00032 -0.00514 0.00244 -0.00280 2.09845 A4 2.08124 -0.00031 -0.00032 0.00168 0.00085 2.08210 A5 2.09086 0.00053 0.00582 -0.00334 0.00272 2.09358 A6 2.11109 -0.00022 -0.00549 0.00166 -0.00359 2.10750 A7 2.09810 0.00011 0.00590 -0.00385 0.00226 2.10036 A8 2.19876 0.00057 -0.01007 -0.00422 -0.01226 2.18650 A9 1.98534 -0.00066 0.00771 0.00880 0.01066 1.99599 A10 2.09573 0.00062 -0.00692 0.00260 -0.00433 2.09141 A11 1.98212 0.00102 0.01795 0.00813 0.02004 2.00216 A12 2.20386 -0.00162 -0.00609 -0.01008 -0.01443 2.18943 A13 2.08161 -0.00004 0.00571 -0.00071 0.00448 2.08609 A14 2.11177 -0.00044 -0.01038 0.00238 -0.00776 2.10401 A15 2.08977 0.00049 0.00469 -0.00162 0.00331 2.09308 A16 2.10464 -0.00009 0.00001 -0.00061 -0.00043 2.10421 A17 2.10141 -0.00037 -0.00627 0.00304 -0.00333 2.09808 A18 2.07712 0.00046 0.00632 -0.00243 0.00379 2.08090 A19 1.92747 0.00020 0.01950 0.00552 0.02725 1.95472 A20 2.00021 -0.00132 -0.01592 -0.01279 -0.02611 1.97410 A21 1.79235 0.00076 0.01966 0.01324 0.02435 1.81670 A22 1.79068 0.00125 0.02030 -0.00304 0.01626 1.80693 A23 1.95333 -0.00065 -0.01824 0.01692 -0.00056 1.95278 A24 2.00481 -0.00031 -0.02562 -0.01870 -0.04138 1.96343 A25 1.92501 -0.00059 -0.00088 0.00728 0.00748 1.93250 A26 1.65188 0.00065 0.04017 0.01836 0.04797 1.69985 A27 2.07549 0.00034 -0.02483 0.03806 0.01094 2.08643 A28 1.90856 0.00025 -0.00182 0.01049 0.00994 1.91851 A29 1.92082 0.00035 -0.02973 0.03944 0.01179 1.93261 A30 1.80064 -0.00143 0.02857 -0.00225 0.01826 1.81890 A31 1.90422 0.00140 0.00876 0.00998 0.01924 1.92347 A32 2.00858 -0.00004 -0.03313 0.00667 -0.02323 1.98535 A33 1.95041 -0.00056 0.00345 0.01971 0.02441 1.97481 A34 2.00333 0.00047 -0.00776 -0.03432 -0.03987 1.96346 A35 1.79944 0.00026 0.00059 0.00328 0.00324 1.80268 A36 4.00050 -0.00025 -0.02570 0.04534 0.01842 4.01892 A37 2.26331 -0.00164 0.02379 -0.12983 -0.10207 2.16125 D1 0.01336 -0.00009 -0.01227 -0.00250 -0.01450 -0.00114 D2 -3.12896 -0.00009 -0.00753 -0.00100 -0.00819 -3.13715 D3 -3.13663 -0.00005 -0.00780 -0.00164 -0.00937 3.13719 D4 0.00424 -0.00005 -0.00307 -0.00013 -0.00306 0.00118 D5 -0.00222 0.00003 0.00309 -0.00045 0.00260 0.00037 D6 3.13160 0.00002 0.00974 0.00045 0.00991 3.14151 D7 -3.13530 -0.00001 -0.00153 -0.00130 -0.00262 -3.13792 D8 -0.00148 -0.00002 0.00511 -0.00040 0.00470 0.00322 D9 -0.00602 -0.00004 0.00438 0.00217 0.00651 0.00049 D10 -3.09692 -0.00050 -0.05689 -0.01696 -0.07331 3.11296 D11 3.13631 -0.00004 -0.00044 0.00064 0.00014 3.13645 D12 0.04541 -0.00050 -0.06171 -0.01848 -0.07967 -0.03425 D13 -0.01258 0.00022 0.01282 0.00117 0.01351 0.00094 D14 -3.09947 -0.00006 -0.04890 -0.01057 -0.06095 3.12276 D15 3.08420 0.00065 0.06599 0.01776 0.08442 -3.11457 D16 -0.00269 0.00037 0.00427 0.00602 0.00996 0.00726 D17 2.70241 0.00088 0.14821 0.05531 0.20299 2.90540 D18 -1.50500 0.00012 0.17051 0.08143 0.25116 -1.25384 D19 0.50694 0.00138 0.15713 0.09638 0.25397 0.76091 D20 -0.39132 0.00043 0.09037 0.03755 0.12754 -0.26377 D21 1.68446 -0.00033 0.11268 0.06367 0.17571 1.86017 D22 -2.58679 0.00093 0.09930 0.07862 0.17853 -2.40827 D23 0.02358 -0.00026 -0.02178 -0.00410 -0.02527 -0.00170 D24 -3.12700 -0.00002 -0.01886 0.00187 -0.01645 3.13974 D25 3.10297 0.00016 0.04995 0.00993 0.05896 -3.12125 D26 -0.04760 0.00040 0.05287 0.01591 0.06779 0.02018 D27 -1.69275 -0.00005 -0.09191 -0.07541 -0.16702 -1.85977 D28 2.57888 -0.00094 -0.12101 -0.06729 -0.18932 2.38955 D29 0.39273 -0.00031 -0.09354 -0.04574 -0.13966 0.25307 D30 1.50756 -0.00044 -0.15825 -0.08854 -0.24678 1.26078 D31 -0.50400 -0.00133 -0.18734 -0.08042 -0.26909 -0.77309 D32 -2.69015 -0.00069 -0.15987 -0.05886 -0.21942 -2.90957 D33 -0.01639 0.00015 0.01393 0.00382 0.01745 0.00106 D34 3.13286 0.00017 0.00747 0.00291 0.01023 -3.14009 D35 3.13407 -0.00009 0.01115 -0.00210 0.00874 -3.14038 D36 0.00014 -0.00007 0.00469 -0.00302 0.00152 0.00166 D37 1.43696 0.00066 0.11366 0.10796 0.22140 1.65836 D38 -0.54194 0.00014 0.12893 0.05492 0.18421 -0.35773 D39 -2.77884 0.00102 0.13955 0.13015 0.26816 -2.51068 D40 1.52544 0.00050 0.15482 0.07712 0.23097 1.75641 D41 -0.74618 0.00195 0.13477 0.12565 0.26105 -0.48513 D42 -2.72508 0.00143 0.15004 0.07262 0.22386 -2.50122 D43 0.54299 -0.00061 -0.12052 -0.05899 -0.18083 0.36216 D44 -1.50044 -0.00118 -0.14808 -0.07862 -0.22698 -1.72742 D45 2.74184 -0.00143 -0.14604 -0.07365 -0.22095 2.52090 D46 2.53361 -0.00127 -0.06947 -0.17599 -0.24759 2.28602 D47 0.49017 -0.00184 -0.09702 -0.19562 -0.29373 0.19644 D48 -1.55073 -0.00210 -0.09499 -0.19065 -0.28770 -1.83843 D49 -1.43946 -0.00033 -0.13032 -0.08470 -0.21438 -1.65385 D50 2.80029 -0.00090 -0.15787 -0.10433 -0.26053 2.53976 D51 0.75939 -0.00116 -0.15583 -0.09937 -0.25450 0.50489 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.757759 0.001800 NO RMS Displacement 0.155094 0.001200 NO Predicted change in Energy=-4.346724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.556899 0.092172 0.387933 2 6 0 -3.168868 -0.077428 0.215489 3 6 0 -2.386205 1.020590 -0.114759 4 6 0 -2.982421 2.309694 -0.277495 5 6 0 -4.351018 2.464517 -0.103281 6 6 0 -5.138939 1.346225 0.230727 7 1 0 -5.172129 -0.770082 0.643055 8 1 0 -2.722594 -1.062843 0.336345 9 1 0 -4.816894 3.440731 -0.222580 10 1 0 -6.212727 1.472976 0.364919 11 6 0 -2.022421 3.404237 -0.607113 12 1 0 -1.850502 4.082367 0.258065 13 1 0 -2.393287 4.083808 -1.399323 14 16 0 -0.539710 2.549992 -1.083702 15 8 0 0.543873 3.210002 -0.394489 16 8 0 -0.479906 2.391739 -2.515403 17 6 0 -0.904787 1.000382 -0.294289 18 1 0 -0.399878 0.881303 0.690218 19 1 0 -0.537925 0.132554 -0.874889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408946 0.000000 3 C 2.413829 1.388262 0.000000 4 C 2.799853 2.444616 1.429596 0.000000 5 C 2.431399 2.821450 2.438350 1.388301 0.000000 6 C 1.391450 2.430678 2.793375 2.416016 1.408176 7 H 1.089531 2.162321 3.397376 3.889377 3.419630 8 H 2.168270 1.088490 2.158089 3.437778 3.909899 9 H 3.413674 3.909646 3.431757 2.155817 1.088239 10 H 2.156135 3.419234 3.882914 3.398186 2.160631 11 C 4.287594 3.756728 2.461000 1.492740 2.561110 12 H 4.823183 4.363920 3.130567 2.170353 3.000098 13 H 4.879411 4.530456 3.321665 2.180151 2.852111 14 S 4.934004 3.937475 2.586013 2.583515 3.936318 15 O 6.029172 4.996370 3.668395 3.641289 4.959890 16 O 5.508106 4.559065 3.358141 3.358206 4.561703 17 C 3.824682 2.558830 1.492393 2.455838 3.749224 18 H 4.242042 2.968474 2.147762 3.105849 4.329863 19 H 4.212897 2.855675 2.186903 3.327519 4.535759 6 7 8 9 10 6 C 0.000000 7 H 2.156356 0.000000 8 H 3.413720 2.485960 0.000000 9 H 2.167062 4.313521 4.998066 0.000000 10 H 1.089539 2.488276 4.314189 2.483055 0.000000 11 C 3.827542 5.376664 4.619000 2.821041 4.715218 12 H 4.277971 5.893019 5.219181 3.072815 5.084225 13 H 4.205951 5.954285 5.441416 2.769862 4.951476 14 S 4.932513 5.955156 4.453549 4.453004 5.953284 15 O 6.013228 7.042033 5.427811 5.368482 7.017521 16 O 5.508259 6.479963 5.009616 5.016660 6.481174 17 C 4.280571 4.714166 2.821174 4.611401 5.369556 18 H 4.783929 5.050116 3.049580 5.185932 5.851932 19 H 4.885152 4.959309 2.769267 5.447854 5.961312 11 12 13 14 15 11 C 0.000000 12 H 1.112632 0.000000 13 H 1.107680 1.744005 0.000000 14 S 1.776317 2.422125 2.426511 0.000000 15 O 2.582402 2.630566 3.224924 1.443877 0.000000 16 O 2.654444 3.525462 2.787429 1.441661 2.493181 17 C 2.669360 3.270795 3.597811 1.777005 2.644064 18 H 3.268166 3.540886 4.312296 2.439440 2.736803 19 H 3.602686 4.313637 4.396568 2.426441 3.297235 16 17 18 19 16 O 0.000000 17 C 2.655135 0.000000 18 H 3.544548 1.112819 0.000000 19 H 2.792592 1.106712 1.740472 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 3.097546 -0.685855 0.074488 2 6 0 1.891431 -1.406808 -0.028684 3 6 0 0.691716 -0.714240 -0.119798 4 6 0 0.680501 0.715276 -0.109631 5 6 0 1.875634 1.414531 -0.009239 6 6 0 3.088743 0.705536 0.083772 7 1 0 4.038995 -1.229014 0.150188 8 1 0 1.907331 -2.495179 -0.031009 9 1 0 1.880913 2.502734 -0.002146 10 1 0 4.023715 1.259178 0.163788 11 6 0 -0.673705 1.329739 -0.239387 12 1 0 -0.833760 1.776965 -1.245528 13 1 0 -0.832661 2.181267 0.450966 14 16 0 -1.790738 -0.015728 0.072474 15 8 0 -2.796353 0.048522 -0.961639 16 8 0 -2.194328 -0.033405 1.456378 17 6 0 -0.655240 -1.339398 -0.268538 18 1 0 -0.771573 -1.763083 -1.290950 19 1 0 -0.815460 -2.214835 0.389299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5173641 0.6847297 0.6090836 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 341.5171193240 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.008099 0.013340 -0.001684 Ang= -1.80 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) = -0.991105696878E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9971 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 0.002597755 -0.000671769 -0.000618472 2 6 -0.002457340 0.000053483 -0.000521897 3 6 -0.000297913 0.004422475 0.000915849 4 6 0.002013230 -0.002406971 0.003227074 5 6 -0.001248388 -0.000700703 -0.000057799 6 6 0.000837775 0.001798118 -0.000575890 7 1 0.000156298 0.000185257 0.000082785 8 1 0.000031725 0.000289776 0.000171661 9 1 -0.000076299 0.000105107 -0.000020584 10 1 0.000097059 -0.000072263 0.000016119 11 6 -0.005688146 -0.001249514 -0.004203133 12 1 -0.000716940 -0.001214623 -0.000581360 13 1 -0.001512977 -0.000603264 0.000144203 14 16 -0.000972125 0.006421572 0.006912665 15 8 0.006941630 -0.001608273 0.000387944 16 8 0.000925039 -0.001735731 -0.001894046 17 6 0.000795253 -0.003232866 -0.001702966 18 1 0.000669867 0.001226155 -0.001214954 19 1 -0.002095503 -0.001005965 -0.000467200 ------------------------------------------------------------------- Cartesian Forces: Max 0.006941630 RMS 0.002252239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006288126 RMS 0.001379732 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.47D-03 DEPred=-4.35D-03 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 3.0303D+00 3.5967D+00 Trust test= 7.98D-01 RLast= 1.20D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00915 0.01073 0.01457 0.02138 Eigenvalues --- 0.02154 0.02155 0.02155 0.02157 0.02160 Eigenvalues --- 0.03075 0.03475 0.05108 0.05489 0.06044 Eigenvalues --- 0.06916 0.07260 0.07875 0.08450 0.09555 Eigenvalues --- 0.10126 0.15498 0.15989 0.16001 0.16006 Eigenvalues --- 0.16709 0.21982 0.22182 0.22485 0.23197 Eigenvalues --- 0.23889 0.24503 0.26908 0.32377 0.33292 Eigenvalues --- 0.33719 0.33722 0.33725 0.34612 0.36529 Eigenvalues --- 0.37098 0.37191 0.38197 0.39572 0.40641 Eigenvalues --- 0.42409 0.43988 0.45981 0.46451 0.48842 Eigenvalues --- 0.52191 RFO step: Lambda=-2.79353333D-03 EMin= 2.40593118D-03 Quartic linear search produced a step of 0.09879. Iteration 1 RMS(Cart)= 0.06248246 RMS(Int)= 0.00217277 Iteration 2 RMS(Cart)= 0.00275308 RMS(Int)= 0.00064887 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00064887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66252 -0.00251 0.00036 -0.00314 -0.00264 2.65988 R2 2.62946 0.00025 0.00044 0.00311 0.00380 2.63326 R3 2.05892 -0.00022 0.00000 -0.00023 -0.00023 2.05868 R4 2.62343 -0.00021 0.00073 0.00103 0.00163 2.62507 R5 2.05695 -0.00023 0.00022 0.00018 0.00041 2.05735 R6 2.70155 -0.00338 -0.00022 -0.01198 -0.01212 2.68943 R7 2.82021 -0.00003 0.00069 -0.00286 -0.00199 2.81823 R8 2.62351 0.00011 0.00062 0.00408 0.00457 2.62808 R9 2.82087 -0.00207 -0.00098 -0.00942 -0.01031 2.81056 R10 2.66107 -0.00209 0.00008 -0.00218 -0.00197 2.65909 R11 2.05647 0.00013 0.00028 0.00200 0.00229 2.05876 R12 2.05893 -0.00010 0.00013 0.00052 0.00066 2.05959 R13 2.10257 -0.00130 0.00017 -0.00440 -0.00423 2.09834 R14 2.09321 0.00003 0.00074 0.00252 0.00326 2.09647 R15 3.35675 0.00408 -0.00294 -0.00283 -0.00606 3.35069 R16 2.72853 0.00466 -0.00058 0.01043 0.00985 2.73838 R17 2.72434 0.00211 -0.00001 0.01058 0.01057 2.73491 R18 3.35805 0.00076 -0.00137 -0.00791 -0.00950 3.34856 R19 2.10292 -0.00090 -0.00009 -0.00369 -0.00378 2.09915 R20 2.09138 0.00034 0.00101 0.00566 0.00667 2.09805 A1 2.10220 0.00015 -0.00026 0.00054 0.00037 2.10258 A2 2.08253 -0.00010 0.00053 -0.00100 -0.00051 2.08202 A3 2.09845 -0.00006 -0.00028 0.00046 0.00013 2.09858 A4 2.08210 0.00025 0.00008 0.00039 0.00018 2.08228 A5 2.09358 -0.00002 0.00027 0.00005 0.00046 2.09404 A6 2.10750 -0.00023 -0.00035 -0.00044 -0.00065 2.10685 A7 2.10036 -0.00054 0.00022 -0.00093 -0.00056 2.09981 A8 2.18650 -0.00105 -0.00121 -0.00885 -0.00890 2.17760 A9 1.99599 0.00161 0.00105 0.01020 0.00965 2.00565 A10 2.09141 0.00098 -0.00043 0.00408 0.00385 2.09525 A11 2.00216 0.00007 0.00198 0.00604 0.00631 2.00847 A12 2.18943 -0.00105 -0.00143 -0.00983 -0.01005 2.17939 A13 2.08609 -0.00054 0.00044 -0.00236 -0.00222 2.08387 A14 2.10401 0.00029 -0.00077 0.00206 0.00143 2.10545 A15 2.09308 0.00025 0.00033 0.00030 0.00077 2.09385 A16 2.10421 -0.00030 -0.00004 -0.00170 -0.00166 2.10255 A17 2.09808 0.00008 -0.00033 0.00100 0.00062 2.09870 A18 2.08090 0.00022 0.00037 0.00070 0.00103 2.08193 A19 1.95472 -0.00145 0.00269 -0.01246 -0.00914 1.94559 A20 1.97410 -0.00072 -0.00258 -0.01791 -0.01968 1.95441 A21 1.81670 0.00088 0.00241 0.01029 0.01007 1.82677 A22 1.80693 0.00043 0.00161 0.01504 0.01627 1.82320 A23 1.95278 -0.00041 -0.00005 0.00560 0.00616 1.95894 A24 1.96343 0.00118 -0.00409 -0.00158 -0.00480 1.95863 A25 1.93250 -0.00109 0.00074 -0.02456 -0.02305 1.90944 A26 1.69985 -0.00162 0.00474 0.01475 0.01606 1.71590 A27 2.08643 -0.00089 0.00108 -0.02064 -0.02089 2.06554 A28 1.91851 -0.00131 0.00098 -0.01224 -0.01184 1.90667 A29 1.93261 -0.00065 0.00116 -0.02664 -0.02502 1.90759 A30 1.81890 0.00020 0.00180 0.00678 0.00609 1.82499 A31 1.92347 0.00081 0.00190 0.01335 0.01592 1.93939 A32 1.98535 -0.00139 -0.00230 -0.02937 -0.03082 1.95453 A33 1.97481 -0.00174 0.00241 -0.00628 -0.00348 1.97133 A34 1.96346 0.00153 -0.00394 0.00452 0.00126 1.96472 A35 1.80268 0.00049 0.00032 0.01010 0.01022 1.81290 A36 4.01892 -0.00198 0.00182 -0.04521 -0.04394 3.97498 A37 2.16125 0.00629 -0.01008 0.07435 0.06484 2.22608 D1 -0.00114 0.00011 -0.00143 0.00596 0.00454 0.00341 D2 -3.13715 0.00009 -0.00081 0.00629 0.00549 -3.13166 D3 3.13719 0.00010 -0.00093 0.00380 0.00288 3.14006 D4 0.00118 0.00008 -0.00030 0.00413 0.00383 0.00500 D5 0.00037 -0.00002 0.00026 0.00226 0.00252 0.00289 D6 3.14151 -0.00006 0.00098 -0.00315 -0.00219 3.13932 D7 -3.13792 -0.00001 -0.00026 0.00445 0.00420 -3.13372 D8 0.00322 -0.00006 0.00046 -0.00097 -0.00051 0.00271 D9 0.00049 -0.00007 0.00064 -0.01021 -0.00958 -0.00910 D10 3.11296 0.00060 -0.00724 0.00851 0.00128 3.11424 D11 3.13645 -0.00006 0.00001 -0.01054 -0.01054 3.12592 D12 -0.03425 0.00062 -0.00787 0.00818 0.00033 -0.03393 D13 0.00094 -0.00004 0.00133 0.00637 0.00769 0.00863 D14 3.12276 0.00041 -0.00602 0.02107 0.01510 3.13786 D15 -3.11457 -0.00061 0.00834 -0.01013 -0.00187 -3.11643 D16 0.00726 -0.00016 0.00098 0.00458 0.00554 0.01280 D17 2.90540 0.00078 0.02005 0.04605 0.06619 2.97159 D18 -1.25384 -0.00074 0.02481 0.04959 0.07427 -1.17958 D19 0.76091 -0.00045 0.02509 0.05299 0.07826 0.83917 D20 -0.26377 0.00139 0.01260 0.06365 0.07640 -0.18737 D21 1.86017 -0.00013 0.01736 0.06719 0.08447 1.94464 D22 -2.40827 0.00016 0.01764 0.07059 0.08847 -2.31980 D23 -0.00170 0.00013 -0.00250 0.00187 -0.00060 -0.00229 D24 3.13974 0.00016 -0.00163 0.00742 0.00583 -3.13762 D25 -3.12125 -0.00039 0.00582 -0.01474 -0.00900 -3.13025 D26 0.02018 -0.00036 0.00670 -0.00919 -0.00257 0.01761 D27 -1.85977 -0.00066 -0.01650 -0.07695 -0.09319 -1.95296 D28 2.38955 0.00025 -0.01870 -0.07576 -0.09484 2.29471 D29 0.25307 -0.00138 -0.01380 -0.07049 -0.08445 0.16862 D30 1.26078 -0.00014 -0.02438 -0.06109 -0.08518 1.17560 D31 -0.77309 0.00076 -0.02658 -0.05990 -0.08683 -0.85991 D32 -2.90957 -0.00086 -0.02168 -0.05463 -0.07644 -2.98601 D33 0.00106 -0.00010 0.00172 -0.00616 -0.00445 -0.00340 D34 -3.14009 -0.00006 0.00101 -0.00079 0.00021 -3.13988 D35 -3.14038 -0.00013 0.00086 -0.01167 -0.01084 3.13197 D36 0.00166 -0.00009 0.00015 -0.00631 -0.00617 -0.00451 D37 1.65836 0.00040 0.02187 0.06355 0.08512 1.74349 D38 -0.35773 0.00225 0.01820 0.09417 0.11284 -0.24489 D39 -2.51068 -0.00102 0.02649 0.05793 0.08376 -2.42692 D40 1.75641 0.00084 0.02282 0.08856 0.11148 1.86789 D41 -0.48513 0.00003 0.02579 0.07957 0.10529 -0.37984 D42 -2.50122 0.00189 0.02212 0.11020 0.13301 -2.36821 D43 0.36216 -0.00267 -0.01786 -0.09326 -0.11120 0.25096 D44 -1.72742 -0.00285 -0.02242 -0.11040 -0.13259 -1.86000 D45 2.52090 -0.00335 -0.02183 -0.12218 -0.14420 2.37670 D46 2.28602 0.00249 -0.02446 -0.00165 -0.02678 2.25923 D47 0.19644 0.00231 -0.02902 -0.01880 -0.04817 0.14827 D48 -1.83843 0.00181 -0.02842 -0.03058 -0.05978 -1.89821 D49 -1.65385 -0.00047 -0.02118 -0.06427 -0.08504 -1.73888 D50 2.53976 -0.00065 -0.02574 -0.08142 -0.10642 2.43334 D51 0.50489 -0.00114 -0.02514 -0.09320 -0.11803 0.38686 Item Value Threshold Converged? Maximum Force 0.006288 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.254492 0.001800 NO RMS Displacement 0.062229 0.001200 NO Predicted change in Energy=-1.637565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.549500 0.098512 0.414198 2 6 0 -3.165732 -0.071006 0.220197 3 6 0 -2.387493 1.027615 -0.121929 4 6 0 -2.985637 2.308622 -0.285310 5 6 0 -4.353671 2.468112 -0.092563 6 6 0 -5.135938 1.353285 0.261328 7 1 0 -5.159826 -0.763508 0.681094 8 1 0 -2.717354 -1.056701 0.332633 9 1 0 -4.822043 3.443619 -0.218711 10 1 0 -6.208124 1.480016 0.410357 11 6 0 -2.044662 3.402228 -0.646705 12 1 0 -1.938217 4.136472 0.179449 13 1 0 -2.414156 4.001516 -1.504090 14 16 0 -0.518008 2.578155 -1.012958 15 8 0 0.568698 3.171210 -0.259818 16 8 0 -0.371607 2.452358 -2.447282 17 6 0 -0.910182 0.993756 -0.323184 18 1 0 -0.380503 0.794371 0.632644 19 1 0 -0.599284 0.154307 -0.979922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407546 0.000000 3 C 2.413490 1.389127 0.000000 4 C 2.796348 2.439386 1.423183 0.000000 5 C 2.431081 2.820663 2.437570 1.390721 0.000000 6 C 1.393461 2.431462 2.794082 2.415631 1.407132 7 H 1.089409 2.160647 3.396880 3.885746 3.419327 8 H 2.167471 1.088705 2.158658 3.432088 3.909300 9 H 3.415347 3.910064 3.431250 2.159871 1.089450 10 H 2.158611 3.420231 3.883969 3.399259 2.160615 11 C 4.279517 3.751223 2.455955 1.487284 2.551699 12 H 4.814460 4.383073 3.155578 2.157343 2.948192 13 H 4.844890 4.485919 3.279507 2.162846 2.847008 14 S 4.943514 3.943244 2.587100 2.586758 3.946080 15 O 6.007638 4.968736 3.654186 3.657595 4.975142 16 O 5.584214 4.614103 3.391307 3.395281 4.626206 17 C 3.819663 2.552741 1.491341 2.457198 3.752936 18 H 4.232313 2.945588 2.156801 3.149972 4.371887 19 H 4.189378 2.842131 2.167144 3.289110 4.498502 6 7 8 9 10 6 C 0.000000 7 H 2.158145 0.000000 8 H 3.415065 2.484564 0.000000 9 H 2.167594 4.315515 4.998658 0.000000 10 H 1.089887 2.491110 4.315837 2.484488 0.000000 11 C 3.818203 5.368487 4.614506 2.810469 4.706027 12 H 4.240078 5.885595 5.253529 2.992496 5.034102 13 H 4.187830 5.917701 5.389901 2.785923 4.941382 14 S 4.944633 5.965149 4.456447 4.461455 5.967341 15 O 6.009934 7.013081 5.387426 5.397776 7.016736 16 O 5.589578 6.561675 5.054102 5.074989 6.570881 17 C 4.281113 4.707019 2.810754 4.616861 5.370542 18 H 4.802543 5.027053 2.996221 5.241240 5.872026 19 H 4.853811 4.939626 2.770480 5.406544 5.928699 11 12 13 14 15 11 C 0.000000 12 H 1.110395 0.000000 13 H 1.109405 1.754718 0.000000 14 S 1.773108 2.422227 2.421269 0.000000 15 O 2.651924 2.722004 3.336920 1.449090 0.000000 16 O 2.635042 3.491450 2.731576 1.447254 2.487151 17 C 2.681874 3.344572 3.564140 1.771980 2.632946 18 H 3.347698 3.715037 4.357425 2.430803 2.710504 19 H 3.570595 4.358271 4.285969 2.425436 3.314277 16 17 18 19 16 O 0.000000 17 C 2.632371 0.000000 18 H 3.497849 1.110820 0.000000 19 H 2.736059 1.110242 1.748690 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 3.099617 -0.700548 0.053967 2 6 0 1.886511 -1.411566 -0.009398 3 6 0 0.690058 -0.709646 -0.083435 4 6 0 0.691106 0.713536 -0.083888 5 6 0 1.893732 1.409066 -0.020383 6 6 0 3.103111 0.692891 0.046800 7 1 0 4.037697 -1.251252 0.113473 8 1 0 1.892518 -2.500144 0.006068 9 1 0 1.905431 2.498446 -0.016423 10 1 0 4.044443 1.239801 0.098134 11 6 0 -0.652648 1.344862 -0.172016 12 1 0 -0.794096 1.865971 -1.142282 13 1 0 -0.789478 2.138346 0.591162 14 16 0 -1.793358 0.004436 0.042347 15 8 0 -2.768357 -0.004567 -1.029640 16 8 0 -2.273171 -0.004876 1.407717 17 6 0 -0.658825 -1.336952 -0.188791 18 1 0 -0.786864 -1.848982 -1.166212 19 1 0 -0.799677 -2.147473 0.556767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5305076 0.6812996 0.6050154 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 341.3429790702 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006288 0.002916 0.001762 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100579069472 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9971 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 0.002212338 -0.000196706 -0.000744977 2 6 -0.003477877 -0.000720225 0.000195996 3 6 0.000351294 0.001310592 0.001772527 4 6 -0.002224916 -0.002381155 0.002885494 5 6 -0.001669804 -0.001420085 -0.000119864 6 6 0.001238191 0.001580094 -0.000791347 7 1 -0.000046359 0.000228455 0.000122894 8 1 0.000054935 0.000347818 0.000346427 9 1 0.000409657 -0.000474400 0.000270402 10 1 0.000362749 -0.000205557 0.000106440 11 6 0.000109542 0.002809293 -0.001044182 12 1 -0.000488750 0.000508401 -0.000323746 13 1 -0.000469846 0.000432798 0.000080650 14 16 0.008050975 0.000301129 -0.002667964 15 8 -0.002732030 0.000432930 0.000376222 16 8 -0.000082693 0.000778742 0.000448909 17 6 -0.001840925 -0.003924106 -0.000450646 18 1 0.000379862 0.000343655 -0.000512363 19 1 -0.000136344 0.000248326 0.000049128 ------------------------------------------------------------------- Cartesian Forces: Max 0.008050975 RMS 0.001689773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003666326 RMS 0.000815576 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.47D-03 DEPred=-1.64D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 5.0454D+00 1.5081D+00 Trust test= 8.97D-01 RLast= 5.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00905 0.01046 0.01462 0.02148 Eigenvalues --- 0.02154 0.02155 0.02156 0.02157 0.02160 Eigenvalues --- 0.03084 0.04019 0.05193 0.05651 0.06044 Eigenvalues --- 0.06899 0.07581 0.08040 0.08724 0.09639 Eigenvalues --- 0.10321 0.15468 0.15974 0.16001 0.16007 Eigenvalues --- 0.16286 0.21993 0.22225 0.22501 0.23594 Eigenvalues --- 0.23929 0.24586 0.26271 0.32707 0.33262 Eigenvalues --- 0.33721 0.33724 0.33744 0.34625 0.36595 Eigenvalues --- 0.37095 0.37191 0.38522 0.39618 0.41337 Eigenvalues --- 0.42420 0.43925 0.45601 0.46446 0.48605 Eigenvalues --- 0.52175 RFO step: Lambda=-1.18172807D-03 EMin= 2.10942985D-03 Quartic linear search produced a step of 0.09887. Iteration 1 RMS(Cart)= 0.05784349 RMS(Int)= 0.00181498 Iteration 2 RMS(Cart)= 0.00214261 RMS(Int)= 0.00048690 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00048690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 -0.00248 -0.00026 -0.00833 -0.00851 2.65136 R2 2.63326 -0.00039 0.00038 -0.00010 0.00043 2.63369 R3 2.05868 -0.00012 -0.00002 -0.00101 -0.00103 2.05765 R4 2.62507 0.00107 0.00016 0.00177 0.00185 2.62692 R5 2.05735 -0.00026 0.00004 -0.00059 -0.00055 2.05681 R6 2.68943 -0.00032 -0.00120 -0.00396 -0.00497 2.68445 R7 2.81823 0.00101 -0.00020 -0.00162 -0.00171 2.81652 R8 2.62808 -0.00020 0.00045 0.00069 0.00107 2.62915 R9 2.81056 0.00343 -0.00102 0.01370 0.01286 2.82342 R10 2.65909 -0.00227 -0.00020 -0.00806 -0.00817 2.65092 R11 2.05876 -0.00063 0.00023 -0.00094 -0.00071 2.05805 R12 2.05959 -0.00037 0.00007 -0.00100 -0.00094 2.05865 R13 2.09834 0.00005 -0.00042 0.00022 -0.00020 2.09814 R14 2.09647 0.00033 0.00032 0.00080 0.00113 2.09760 R15 3.35069 0.00334 -0.00060 0.01313 0.01228 3.36296 R16 2.73838 -0.00168 0.00097 -0.00501 -0.00404 2.73435 R17 2.73491 -0.00052 0.00104 -0.00346 -0.00242 2.73250 R18 3.34856 0.00367 -0.00094 0.01968 0.01848 3.36703 R19 2.09915 -0.00032 -0.00037 -0.00155 -0.00193 2.09722 R20 2.09805 -0.00025 0.00066 -0.00203 -0.00137 2.09668 A1 2.10258 0.00022 0.00004 -0.00027 -0.00017 2.10240 A2 2.08202 0.00007 -0.00005 0.00371 0.00363 2.08564 A3 2.09858 -0.00029 0.00001 -0.00343 -0.00345 2.09514 A4 2.08228 0.00006 0.00002 0.00139 0.00122 2.08350 A5 2.09404 0.00008 0.00005 0.00277 0.00291 2.09695 A6 2.10685 -0.00014 -0.00006 -0.00414 -0.00412 2.10273 A7 2.09981 -0.00063 -0.00006 -0.00160 -0.00154 2.09827 A8 2.17760 0.00035 -0.00088 -0.00429 -0.00443 2.17318 A9 2.00565 0.00028 0.00095 0.00632 0.00603 2.01167 A10 2.09525 -0.00006 0.00038 -0.00078 -0.00035 2.09490 A11 2.00847 0.00012 0.00062 0.00634 0.00574 2.01421 A12 2.17939 -0.00006 -0.00099 -0.00519 -0.00551 2.17388 A13 2.08387 0.00005 -0.00022 0.00093 0.00055 2.08442 A14 2.10545 -0.00014 0.00014 -0.00391 -0.00369 2.10176 A15 2.09385 0.00009 0.00008 0.00300 0.00315 2.09700 A16 2.10255 0.00036 -0.00016 0.00036 0.00026 2.10281 A17 2.09870 -0.00038 0.00006 -0.00396 -0.00393 2.09476 A18 2.08193 0.00002 0.00010 0.00361 0.00368 2.08561 A19 1.94559 -0.00052 -0.00090 0.00366 0.00349 1.94908 A20 1.95441 0.00018 -0.00195 -0.00633 -0.00787 1.94654 A21 1.82677 0.00016 0.00100 0.00602 0.00511 1.83188 A22 1.82320 -0.00038 0.00161 0.00117 0.00255 1.82575 A23 1.95894 0.00029 0.00061 -0.00884 -0.00789 1.95105 A24 1.95863 0.00026 -0.00047 0.00398 0.00428 1.96292 A25 1.90944 0.00000 -0.00228 0.00595 0.00414 1.91359 A26 1.71590 -0.00124 0.00159 0.00391 0.00295 1.71885 A27 2.06554 0.00055 -0.00207 0.00715 0.00456 2.07009 A28 1.90667 0.00057 -0.00117 0.00030 -0.00044 1.90623 A29 1.90759 0.00061 -0.00247 0.00396 0.00238 1.90996 A30 1.82499 0.00086 0.00060 0.01050 0.00914 1.83413 A31 1.93939 -0.00047 0.00157 -0.00467 -0.00247 1.93693 A32 1.95453 0.00028 -0.00305 0.00642 0.00400 1.95853 A33 1.97133 -0.00069 -0.00034 -0.01711 -0.01704 1.95429 A34 1.96472 -0.00022 0.00013 0.00089 0.00161 1.96633 A35 1.81290 0.00019 0.00101 0.00340 0.00411 1.81702 A36 3.97498 0.00055 -0.00434 0.01310 0.00870 3.98368 A37 2.22608 -0.00068 0.00641 -0.01914 -0.01188 2.21420 D1 0.00341 -0.00004 0.00045 0.00461 0.00506 0.00847 D2 -3.13166 -0.00012 0.00054 0.00098 0.00154 -3.13012 D3 3.14006 0.00009 0.00028 0.00669 0.00697 -3.13615 D4 0.00500 0.00001 0.00038 0.00306 0.00345 0.00845 D5 0.00289 -0.00003 0.00025 -0.00208 -0.00185 0.00104 D6 3.13932 0.00010 -0.00022 0.00054 0.00031 3.13963 D7 -3.13372 -0.00016 0.00042 -0.00420 -0.00378 -3.13750 D8 0.00271 -0.00002 -0.00005 -0.00158 -0.00163 0.00108 D9 -0.00910 0.00013 -0.00095 0.00031 -0.00061 -0.00970 D10 3.11424 0.00033 0.00013 0.03041 0.03058 -3.13836 D11 3.12592 0.00021 -0.00104 0.00399 0.00295 3.12887 D12 -0.03393 0.00041 0.00003 0.03410 0.03415 0.00022 D13 0.00863 -0.00014 0.00076 -0.00783 -0.00712 0.00151 D14 3.13786 0.00007 0.00149 0.02377 0.02548 -3.11985 D15 -3.11643 -0.00033 -0.00018 -0.03500 -0.03544 3.13131 D16 0.01280 -0.00011 0.00055 -0.00341 -0.00284 0.00996 D17 2.97159 0.00020 0.00654 0.04159 0.04828 3.01987 D18 -1.17958 -0.00035 0.00734 0.02491 0.03204 -1.14754 D19 0.83917 -0.00024 0.00774 0.03018 0.03809 0.87726 D20 -0.18737 0.00038 0.00755 0.07018 0.07801 -0.10936 D21 1.94464 -0.00017 0.00835 0.05350 0.06177 2.00642 D22 -2.31980 -0.00006 0.00875 0.05877 0.06783 -2.25197 D23 -0.00229 0.00007 -0.00006 0.01029 0.01028 0.00798 D24 -3.13762 -0.00003 0.00058 0.00769 0.00830 -3.12932 D25 -3.13025 -0.00017 -0.00089 -0.02468 -0.02557 3.12737 D26 0.01761 -0.00028 -0.00025 -0.02728 -0.02755 -0.00993 D27 -1.95296 -0.00041 -0.00921 -0.06011 -0.06932 -2.02228 D28 2.29471 0.00028 -0.00938 -0.05988 -0.06971 2.22501 D29 0.16862 -0.00024 -0.00835 -0.06501 -0.07374 0.09488 D30 1.17560 -0.00018 -0.00842 -0.02673 -0.03501 1.14059 D31 -0.85991 0.00051 -0.00858 -0.02650 -0.03539 -0.89531 D32 -2.98601 -0.00001 -0.00756 -0.03163 -0.03942 -3.02543 D33 -0.00340 0.00002 -0.00044 -0.00543 -0.00588 -0.00928 D34 -3.13988 -0.00012 0.00002 -0.00801 -0.00800 3.13530 D35 3.13197 0.00012 -0.00107 -0.00287 -0.00393 3.12804 D36 -0.00451 -0.00002 -0.00061 -0.00545 -0.00605 -0.01056 D37 1.74349 0.00081 0.00842 0.10298 0.11120 1.85469 D38 -0.24489 0.00069 0.01116 0.09495 0.10590 -0.13899 D39 -2.42692 0.00045 0.00828 0.10637 0.11430 -2.31263 D40 1.86789 0.00032 0.01102 0.09834 0.10899 1.97688 D41 -0.37984 0.00034 0.01041 0.10459 0.11509 -0.26474 D42 -2.36821 0.00022 0.01315 0.09657 0.10979 -2.25842 D43 0.25096 -0.00061 -0.01099 -0.09563 -0.10673 0.14423 D44 -1.86000 -0.00021 -0.01311 -0.08722 -0.10013 -1.96013 D45 2.37670 0.00017 -0.01426 -0.08046 -0.09489 2.28180 D46 2.25923 -0.00188 -0.00265 -0.11782 -0.12087 2.13836 D47 0.14827 -0.00149 -0.00476 -0.10941 -0.11427 0.03400 D48 -1.89821 -0.00111 -0.00591 -0.10265 -0.10904 -2.00725 D49 -1.73888 -0.00025 -0.00841 -0.10521 -0.11341 -1.85229 D50 2.43334 0.00015 -0.01052 -0.09680 -0.10681 2.32653 D51 0.38686 0.00053 -0.01167 -0.09004 -0.10157 0.28528 Item Value Threshold Converged? Maximum Force 0.003666 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.267511 0.001800 NO RMS Displacement 0.057679 0.001200 NO Predicted change in Energy=-7.105170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.546561 0.102717 0.440260 2 6 0 -3.169494 -0.069689 0.234137 3 6 0 -2.390182 1.026337 -0.117717 4 6 0 -2.986433 2.305673 -0.278176 5 6 0 -4.354397 2.465893 -0.081484 6 6 0 -5.132561 1.357609 0.284628 7 1 0 -5.158010 -0.753431 0.720909 8 1 0 -2.718974 -1.054078 0.346641 9 1 0 -4.820048 3.441451 -0.213917 10 1 0 -6.202809 1.483010 0.444680 11 6 0 -2.054889 3.400515 -0.685427 12 1 0 -1.974488 4.183118 0.098033 13 1 0 -2.426561 3.939117 -1.582014 14 16 0 -0.495662 2.593048 -0.974908 15 8 0 0.516601 3.171968 -0.118257 16 8 0 -0.241616 2.522162 -2.396625 17 6 0 -0.921765 0.973174 -0.367373 18 1 0 -0.369767 0.719565 0.561409 19 1 0 -0.645620 0.164777 -1.075372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403042 0.000000 3 C 2.411303 1.390108 0.000000 4 C 2.793415 2.436867 1.420551 0.000000 5 C 2.427704 2.816521 2.435524 1.391288 0.000000 6 C 1.393690 2.427625 2.791463 2.412766 1.402808 7 H 1.088863 2.158390 3.395841 3.882272 3.413748 8 H 2.164951 1.088415 2.156816 3.427807 3.904881 9 H 3.413194 3.905533 3.427285 2.157838 1.089074 10 H 2.156012 3.414119 3.880846 3.397701 2.158596 11 C 4.283816 3.759024 2.464029 1.494091 2.554604 12 H 4.835531 4.419608 3.191335 2.165726 2.940248 13 H 4.827211 4.463281 3.260334 2.163698 2.852811 14 S 4.961274 3.962491 2.603568 2.602299 3.962854 15 O 5.947089 4.921364 3.612911 3.612104 4.922045 16 O 5.695102 4.712862 3.470915 3.474005 4.719959 17 C 3.814330 2.549835 1.490437 2.458936 3.754052 18 H 4.223836 2.927200 2.153462 3.172946 4.397755 19 H 4.185491 2.853021 2.168614 3.270836 4.476380 6 7 8 9 10 6 C 0.000000 7 H 2.155801 0.000000 8 H 3.412548 2.485833 0.000000 9 H 2.165319 4.311050 4.993848 0.000000 10 H 1.089391 2.483863 4.310863 2.486216 0.000000 11 C 3.819233 5.372375 4.620560 2.805370 4.707357 12 H 4.241668 5.906971 5.295686 2.957126 5.028862 13 H 4.179829 5.897819 5.360710 2.801453 4.939635 14 S 4.961207 5.984330 4.471144 4.472048 5.984893 15 O 5.947037 6.950840 5.342709 5.344306 6.951256 16 O 5.697951 6.679779 5.143179 5.154740 6.684959 17 C 4.278282 4.702264 2.801700 4.616552 5.367382 18 H 4.813306 5.012228 2.951391 5.273974 5.883949 19 H 4.837881 4.942813 2.794015 5.376295 5.910216 11 12 13 14 15 11 C 0.000000 12 H 1.110289 0.000000 13 H 1.110001 1.756834 0.000000 14 S 1.779604 2.422076 2.430813 0.000000 15 O 2.643195 2.697171 3.375398 1.446955 0.000000 16 O 2.643419 3.461927 2.728615 1.445975 2.487590 17 C 2.697613 3.410069 3.540704 1.781756 2.639253 18 H 3.403194 3.845263 4.380660 2.426120 2.694787 19 H 3.550789 4.392020 4.204056 2.434971 3.363039 16 17 18 19 16 O 0.000000 17 C 2.641937 0.000000 18 H 3.466373 1.109799 0.000000 19 H 2.732433 1.109516 1.750125 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 3.107888 -0.697720 0.038559 2 6 0 1.899048 -1.408446 -0.007275 3 6 0 0.698883 -0.709482 -0.066029 4 6 0 0.698069 0.711068 -0.067542 5 6 0 1.900890 1.408070 -0.011922 6 6 0 3.108581 0.695967 0.035625 7 1 0 4.049357 -1.243234 0.079461 8 1 0 1.903985 -2.496768 0.006039 9 1 0 1.907221 2.497074 -0.001221 10 1 0 4.051295 1.240621 0.073240 11 6 0 -0.651420 1.351264 -0.104074 12 1 0 -0.804290 1.932746 -1.037482 13 1 0 -0.771935 2.094402 0.711599 14 16 0 -1.803817 0.001788 0.029663 15 8 0 -2.683583 -0.000212 -1.119112 16 8 0 -2.390674 -0.007022 1.351163 17 6 0 -0.647771 -1.346326 -0.114573 18 1 0 -0.785751 -1.912411 -1.059117 19 1 0 -0.779768 -2.109527 0.679861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275977 0.6771801 0.6013107 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 341.0325085852 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000541 0.005095 -0.000434 Ang= -0.59 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) = -0.101295931228 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9971 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 0.000131330 -0.000941453 0.000177825 2 6 -0.000778978 -0.001565688 0.000792536 3 6 0.001456113 0.001820989 -0.001386346 4 6 0.001649257 0.001140004 -0.001109319 5 6 -0.000539017 0.001252253 0.000118816 6 6 -0.000881893 0.000698088 0.000084541 7 1 -0.000189546 -0.000309998 0.000060891 8 1 0.000044014 -0.000084452 0.000238360 9 1 0.000086551 -0.000167694 0.000293684 10 1 -0.000110714 0.000047463 -0.000053292 11 6 -0.000616520 -0.001985435 0.000389477 12 1 -0.000816338 0.000035256 -0.000425093 13 1 0.000215426 0.000006183 0.000520092 14 16 0.001104229 -0.001458736 -0.000395721 15 8 -0.000767246 0.000236294 0.000567720 16 8 -0.000303782 0.000277894 0.000009533 17 6 0.000100713 0.000811422 0.000120456 18 1 0.000701725 -0.000378304 0.000030818 19 1 -0.000485325 0.000565913 -0.000034979 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985435 RMS 0.000759405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002326097 RMS 0.000440819 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -7.17D-04 DEPred=-7.11D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 5.0454D+00 1.4221D+00 Trust test= 1.01D+00 RLast= 4.74D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00906 0.01297 0.01465 0.02127 Eigenvalues --- 0.02155 0.02155 0.02157 0.02160 0.02161 Eigenvalues --- 0.03101 0.04083 0.05184 0.05662 0.06043 Eigenvalues --- 0.06938 0.07539 0.07982 0.08496 0.09691 Eigenvalues --- 0.10327 0.15409 0.15978 0.16001 0.16007 Eigenvalues --- 0.16311 0.21992 0.22166 0.22488 0.23754 Eigenvalues --- 0.23935 0.24634 0.26378 0.33030 0.33220 Eigenvalues --- 0.33719 0.33723 0.33726 0.34680 0.36624 Eigenvalues --- 0.37179 0.37190 0.38889 0.39599 0.41553 Eigenvalues --- 0.42440 0.43861 0.45786 0.46635 0.50647 Eigenvalues --- 0.53221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-5.66607924D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29085 -0.29085 Iteration 1 RMS(Cart)= 0.07228482 RMS(Int)= 0.00265671 Iteration 2 RMS(Cart)= 0.00330123 RMS(Int)= 0.00058426 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00058426 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65136 0.00065 -0.00248 0.00027 -0.00210 2.64927 R2 2.63369 0.00143 0.00013 0.00473 0.00509 2.63878 R3 2.05765 0.00037 -0.00030 0.00115 0.00085 2.05850 R4 2.62692 0.00233 0.00054 0.00656 0.00698 2.63390 R5 2.05681 0.00012 -0.00016 0.00002 -0.00014 2.05666 R6 2.68445 -0.00003 -0.00145 -0.00334 -0.00462 2.67983 R7 2.81652 0.00021 -0.00050 0.00101 0.00063 2.81715 R8 2.62915 0.00099 0.00031 0.00432 0.00452 2.63367 R9 2.82342 -0.00221 0.00374 -0.01045 -0.00650 2.81693 R10 2.65092 0.00070 -0.00238 0.00049 -0.00176 2.64916 R11 2.05805 -0.00022 -0.00021 -0.00105 -0.00126 2.05679 R12 2.05865 0.00011 -0.00027 0.00019 -0.00008 2.05857 R13 2.09814 -0.00033 -0.00006 -0.00156 -0.00162 2.09652 R14 2.09760 -0.00049 0.00033 0.00187 0.00220 2.09980 R15 3.36296 0.00003 0.00357 -0.00337 -0.00006 3.36290 R16 2.73435 -0.00011 -0.00117 0.00022 -0.00095 2.73340 R17 2.73250 -0.00008 -0.00070 0.00078 0.00008 2.73257 R18 3.36703 -0.00099 0.00537 -0.01092 -0.00588 3.36116 R19 2.09722 0.00046 -0.00056 0.00040 -0.00016 2.09705 R20 2.09668 -0.00051 -0.00040 0.00301 0.00261 2.09929 A1 2.10240 -0.00006 -0.00005 0.00022 0.00025 2.10265 A2 2.08564 0.00000 0.00105 -0.00094 0.00006 2.08571 A3 2.09514 0.00006 -0.00100 0.00074 -0.00031 2.09482 A4 2.08350 -0.00002 0.00036 0.00008 0.00016 2.08366 A5 2.09695 -0.00004 0.00085 -0.00078 0.00020 2.09715 A6 2.10273 0.00006 -0.00120 0.00071 -0.00036 2.10237 A7 2.09827 -0.00033 -0.00045 -0.00139 -0.00165 2.09662 A8 2.17318 0.00029 -0.00129 -0.00161 -0.00179 2.17139 A9 2.01167 0.00004 0.00175 0.00321 0.00350 2.01517 A10 2.09490 0.00045 -0.00010 0.00254 0.00255 2.09745 A11 2.01421 -0.00015 0.00167 -0.00040 -0.00014 2.01407 A12 2.17388 -0.00030 -0.00160 -0.00163 -0.00222 2.17166 A13 2.08442 -0.00001 0.00016 -0.00094 -0.00104 2.08338 A14 2.10176 0.00006 -0.00107 0.00120 0.00025 2.10200 A15 2.09700 -0.00005 0.00092 -0.00024 0.00079 2.09780 A16 2.10281 -0.00003 0.00008 -0.00039 -0.00022 2.10259 A17 2.09476 0.00006 -0.00114 0.00101 -0.00019 2.09457 A18 2.08561 -0.00004 0.00107 -0.00061 0.00041 2.08601 A19 1.94908 -0.00053 0.00101 -0.00460 -0.00298 1.94610 A20 1.94654 -0.00001 -0.00229 -0.00034 -0.00193 1.94461 A21 1.83188 0.00051 0.00148 0.00572 0.00489 1.83677 A22 1.82575 -0.00024 0.00074 -0.00566 -0.00519 1.82055 A23 1.95105 0.00033 -0.00229 0.01243 0.01075 1.96180 A24 1.96292 -0.00009 0.00125 -0.00763 -0.00565 1.95727 A25 1.91359 -0.00031 0.00121 -0.00670 -0.00483 1.90876 A26 1.71885 -0.00020 0.00086 0.00479 0.00267 1.72151 A27 2.07009 0.00047 0.00133 0.00544 0.00626 2.07635 A28 1.90623 -0.00022 -0.00013 0.00066 0.00129 1.90752 A29 1.90996 0.00037 0.00069 -0.00084 0.00081 1.91077 A30 1.83413 -0.00019 0.00266 0.00220 0.00237 1.83650 A31 1.93693 0.00025 -0.00072 0.00740 0.00753 1.94445 A32 1.95853 0.00003 0.00116 -0.00948 -0.00764 1.95089 A33 1.95429 -0.00005 -0.00496 0.00806 0.00364 1.95793 A34 1.96633 -0.00001 0.00047 -0.00909 -0.00784 1.95849 A35 1.81702 -0.00002 0.00120 0.00107 0.00193 1.81895 A36 3.98368 0.00015 0.00253 -0.00126 0.00143 3.98511 A37 2.21420 -0.00023 -0.00346 -0.00666 -0.00906 2.20515 D1 0.00847 -0.00009 0.00147 -0.00782 -0.00633 0.00213 D2 -3.13012 -0.00015 0.00045 -0.01078 -0.01033 -3.14045 D3 -3.13615 -0.00003 0.00203 -0.00199 0.00004 -3.13611 D4 0.00845 -0.00010 0.00100 -0.00496 -0.00395 0.00450 D5 0.00104 0.00000 -0.00054 0.00124 0.00070 0.00175 D6 3.13963 0.00005 0.00009 0.00687 0.00695 -3.13660 D7 -3.13750 -0.00006 -0.00110 -0.00462 -0.00571 3.13997 D8 0.00108 -0.00001 -0.00047 0.00101 0.00054 0.00162 D9 -0.00970 0.00010 -0.00018 0.00576 0.00555 -0.00415 D10 -3.13836 -0.00008 0.00889 -0.01471 -0.00577 3.13906 D11 3.12887 0.00016 0.00086 0.00873 0.00956 3.13843 D12 0.00022 -0.00002 0.00993 -0.01174 -0.00176 -0.00155 D13 0.00151 -0.00001 -0.00207 0.00288 0.00084 0.00235 D14 -3.11985 -0.00018 0.00741 -0.02330 -0.01582 -3.13567 D15 3.13131 0.00015 -0.01031 0.02150 0.01115 -3.14072 D16 0.00996 -0.00002 -0.00083 -0.00468 -0.00551 0.00445 D17 3.01987 0.00022 0.01404 0.07921 0.09337 3.11324 D18 -1.14754 0.00018 0.00932 0.09430 0.10342 -1.04412 D19 0.87726 0.00033 0.01108 0.09445 0.10583 0.98309 D20 -0.10936 0.00005 0.02269 0.05968 0.08256 -0.02680 D21 2.00642 0.00001 0.01797 0.07477 0.09261 2.09902 D22 -2.25197 0.00017 0.01973 0.07492 0.09502 -2.15695 D23 0.00798 -0.00007 0.00299 -0.00944 -0.00646 0.00152 D24 -3.12932 -0.00017 0.00241 -0.01550 -0.01309 3.14077 D25 3.12737 0.00011 -0.00744 0.01929 0.01182 3.13919 D26 -0.00993 0.00001 -0.00801 0.01323 0.00519 -0.00474 D27 -2.02228 -0.00047 -0.02016 -0.06910 -0.08905 -2.11133 D28 2.22501 0.00017 -0.02027 -0.05884 -0.07944 2.14557 D29 0.09488 -0.00004 -0.02145 -0.05301 -0.07459 0.02030 D30 1.14059 -0.00065 -0.01018 -0.09667 -0.10657 1.03401 D31 -0.89531 -0.00001 -0.01029 -0.08642 -0.09697 -0.99227 D32 -3.02543 -0.00022 -0.01147 -0.08059 -0.09211 -3.11754 D33 -0.00928 0.00008 -0.00171 0.00744 0.00572 -0.00356 D34 3.13530 0.00003 -0.00233 0.00184 -0.00050 3.13481 D35 3.12804 0.00018 -0.00114 0.01349 0.01233 3.14037 D36 -0.01056 0.00013 -0.00176 0.00788 0.00611 -0.00445 D37 1.85469 0.00025 0.03234 0.07567 0.10799 1.96268 D38 -0.13899 0.00003 0.03080 0.07658 0.10745 -0.03154 D39 -2.31263 0.00012 0.03324 0.08060 0.11356 -2.19907 D40 1.97688 -0.00011 0.03170 0.08151 0.11301 2.08989 D41 -0.26474 -0.00002 0.03347 0.07671 0.11040 -0.15434 D42 -2.25842 -0.00024 0.03193 0.07761 0.10985 -2.14857 D43 0.14423 -0.00012 -0.03104 -0.07961 -0.11051 0.03372 D44 -1.96013 -0.00028 -0.02912 -0.09439 -0.12320 -2.08333 D45 2.28180 -0.00022 -0.02760 -0.09514 -0.12287 2.15893 D46 2.13836 -0.00054 -0.03516 -0.08108 -0.11652 2.02184 D47 0.03400 -0.00070 -0.03323 -0.09587 -0.12921 -0.09521 D48 -2.00725 -0.00064 -0.03171 -0.09662 -0.12888 -2.13613 D49 -1.85229 0.00019 -0.03299 -0.07408 -0.10664 -1.95893 D50 2.32653 0.00003 -0.03106 -0.08887 -0.11932 2.20721 D51 0.28528 0.00010 -0.02954 -0.08962 -0.11899 0.16629 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.327135 0.001800 NO RMS Displacement 0.072159 0.001200 NO Predicted change in Energy=-2.734397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.540615 0.110044 0.475660 2 6 0 -3.169649 -0.068830 0.243553 3 6 0 -2.393846 1.021827 -0.145383 4 6 0 -2.990710 2.297813 -0.308580 5 6 0 -4.354668 2.467809 -0.078231 6 6 0 -5.127571 1.367132 0.317224 7 1 0 -5.147751 -0.739947 0.784688 8 1 0 -2.717700 -1.051097 0.367551 9 1 0 -4.817015 3.445399 -0.201467 10 1 0 -6.192690 1.498578 0.504099 11 6 0 -2.065809 3.386546 -0.734331 12 1 0 -2.048007 4.216176 0.002036 13 1 0 -2.407940 3.863869 -1.677621 14 16 0 -0.476734 2.606210 -0.915419 15 8 0 0.439846 3.163587 0.054856 16 8 0 -0.101066 2.601870 -2.311777 17 6 0 -0.929514 0.959681 -0.417906 18 1 0 -0.365118 0.621972 0.475891 19 1 0 -0.686683 0.204297 -1.195416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401933 0.000000 3 C 2.413640 1.393799 0.000000 4 C 2.793487 2.436774 1.418104 0.000000 5 C 2.429079 2.818218 2.437252 1.393680 0.000000 6 C 1.396384 2.429170 2.794010 2.413290 1.401874 7 H 1.089310 2.157802 3.398952 3.882788 3.415158 8 H 2.164014 1.088339 2.159861 3.427372 3.906544 9 H 3.414600 3.906618 3.427622 2.159587 1.088409 10 H 2.158283 3.415175 3.883340 3.398808 2.157971 11 C 4.280678 3.756907 2.458935 1.490653 2.552141 12 H 4.826772 4.435954 3.216395 2.159927 2.895499 13 H 4.824533 4.442661 3.228801 2.160192 2.880414 14 S 4.968004 3.968734 2.603563 2.604503 3.969687 15 O 5.857149 4.848978 3.557673 3.556735 4.846565 16 O 5.804188 4.804015 3.527979 3.529205 4.806229 17 C 3.815809 2.552170 1.490771 2.459894 3.757860 18 H 4.206761 2.897686 2.159074 3.212097 4.430652 19 H 4.201686 2.882768 2.164562 3.236947 4.452607 6 7 8 9 10 6 C 0.000000 7 H 2.158405 0.000000 8 H 3.414358 2.485149 0.000000 9 H 2.164412 4.312657 4.994936 0.000000 10 H 1.089348 2.486286 4.312197 2.486044 0.000000 11 C 3.815519 5.369705 4.618634 2.802952 4.704176 12 H 4.207149 5.897805 5.322241 2.881477 4.981545 13 H 4.196367 5.896156 5.332501 2.856184 4.967779 14 S 4.968400 5.992122 4.477034 4.477946 5.992831 15 O 5.855956 6.855033 5.275551 5.270646 6.853073 16 O 5.805340 6.798887 5.231610 5.234990 6.801050 17 C 4.281368 4.704093 2.803173 4.619340 5.370431 18 H 4.823006 4.982344 2.888864 5.315067 5.893201 19 H 4.833399 4.971271 2.853753 5.343437 5.905897 11 12 13 14 15 11 C 0.000000 12 H 1.109431 0.000000 13 H 1.111165 1.753545 0.000000 14 S 1.779572 2.429529 2.427388 0.000000 15 O 2.636443 2.701879 3.406135 1.446452 0.000000 16 O 2.638990 3.427870 2.704896 1.446015 2.491799 17 C 2.698326 3.468737 3.493842 1.778647 2.637394 18 H 3.464081 3.996868 4.395524 2.425985 2.699082 19 H 3.498757 4.402530 4.072802 2.427275 3.404357 16 17 18 19 16 O 0.000000 17 C 2.640049 0.000000 18 H 3.429405 1.109713 0.000000 19 H 2.708795 1.110898 1.752463 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 3.111430 -0.698284 0.009219 2 6 0 1.903079 -1.409069 -0.000085 3 6 0 0.697925 -0.709006 -0.013925 4 6 0 0.698479 0.709097 -0.013416 5 6 0 1.903527 1.409148 -0.001908 6 6 0 3.111656 0.698098 0.007269 7 1 0 4.054467 -1.243489 0.014842 8 1 0 1.908879 -2.497390 0.002565 9 1 0 1.908915 2.497543 -0.002241 10 1 0 4.055044 1.242792 0.009842 11 6 0 -0.647833 1.348966 -0.020946 12 1 0 -0.782021 2.003589 -0.906554 13 1 0 -0.777916 2.030746 0.846776 14 16 0 -1.807355 -0.000708 0.006737 15 8 0 -2.571779 0.004112 -1.221210 16 8 0 -2.511282 -0.002211 1.269846 17 6 0 -0.648241 -1.349351 -0.027901 18 1 0 -0.781254 -1.993250 -0.921862 19 1 0 -0.784080 -2.042017 0.829920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272587 0.6761362 0.6002962 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 340.9843202566 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000210 0.005922 0.000116 Ang= 0.68 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) = -0.101620234464 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9971 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 -0.000099493 0.000284382 0.000173002 2 6 0.000128348 0.000223579 0.000046370 3 6 0.000098536 -0.001004711 -0.000083792 4 6 -0.000267056 0.000527034 -0.000198710 5 6 0.000225644 -0.000002033 0.000184864 6 6 0.000062634 -0.000263275 0.000240999 7 1 -0.000146450 -0.000003329 -0.000123279 8 1 0.000117458 0.000023619 0.000001135 9 1 0.000048473 0.000003613 -0.000061087 10 1 -0.000077617 -0.000118334 -0.000156172 11 6 -0.000586409 -0.000226970 -0.001000378 12 1 0.000177893 0.000189096 -0.000075326 13 1 0.000187521 0.000054834 0.000592646 14 16 -0.000262322 0.000860532 0.000738748 15 8 0.000368094 -0.000048654 -0.000042604 16 8 0.000212183 -0.000102000 -0.000205165 17 6 -0.000050626 -0.000388933 -0.000580984 18 1 0.000197598 -0.000244997 0.000043815 19 1 -0.000334405 0.000236546 0.000505916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004711 RMS 0.000334794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000588030 RMS 0.000156385 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -3.24D-04 DEPred=-2.73D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 5.0454D+00 1.6665D+00 Trust test= 1.19D+00 RLast= 5.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00900 0.01288 0.01466 0.02129 Eigenvalues --- 0.02155 0.02156 0.02157 0.02158 0.02178 Eigenvalues --- 0.03087 0.04059 0.05175 0.05654 0.06045 Eigenvalues --- 0.06934 0.07479 0.08001 0.08597 0.09974 Eigenvalues --- 0.10377 0.15399 0.15989 0.16001 0.16007 Eigenvalues --- 0.16469 0.21981 0.22070 0.22475 0.23720 Eigenvalues --- 0.23950 0.24668 0.26326 0.33103 0.33197 Eigenvalues --- 0.33713 0.33723 0.33727 0.34786 0.36630 Eigenvalues --- 0.37150 0.37195 0.38771 0.39597 0.41535 Eigenvalues --- 0.42448 0.44372 0.45774 0.46666 0.50767 Eigenvalues --- 0.53622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-6.84355133D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11315 -0.05407 -0.05908 Iteration 1 RMS(Cart)= 0.01632649 RMS(Int)= 0.00020792 Iteration 2 RMS(Cart)= 0.00017049 RMS(Int)= 0.00016035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64927 0.00015 -0.00074 0.00038 -0.00033 2.64894 R2 2.63878 -0.00028 0.00060 -0.00027 0.00040 2.63919 R3 2.05850 0.00005 0.00003 0.00017 0.00020 2.05870 R4 2.63390 -0.00024 0.00090 -0.00039 0.00048 2.63437 R5 2.05666 0.00003 -0.00005 0.00018 0.00013 2.05679 R6 2.67983 0.00054 -0.00082 0.00108 0.00030 2.68013 R7 2.81715 -0.00013 -0.00003 -0.00083 -0.00083 2.81632 R8 2.63367 -0.00013 0.00057 0.00008 0.00062 2.63429 R9 2.81693 0.00015 0.00002 0.00034 0.00042 2.81735 R10 2.64916 0.00019 -0.00068 0.00046 -0.00018 2.64897 R11 2.05679 -0.00001 -0.00018 0.00016 -0.00002 2.05677 R12 2.05857 0.00003 -0.00006 0.00020 0.00013 2.05870 R13 2.09652 0.00009 -0.00020 0.00026 0.00006 2.09658 R14 2.09980 -0.00054 0.00032 -0.00150 -0.00119 2.09861 R15 3.36290 0.00012 0.00072 -0.00107 -0.00041 3.36249 R16 2.73340 0.00019 -0.00035 0.00041 0.00007 2.73346 R17 2.73257 0.00025 -0.00013 0.00102 0.00089 2.73346 R18 3.36116 0.00053 0.00043 0.00215 0.00249 3.36364 R19 2.09705 0.00021 -0.00013 0.00054 0.00041 2.09746 R20 2.09929 -0.00059 0.00021 -0.00168 -0.00147 2.09783 A1 2.10265 0.00002 0.00002 -0.00004 0.00000 2.10265 A2 2.08571 0.00010 0.00022 0.00098 0.00118 2.08689 A3 2.09482 -0.00013 -0.00024 -0.00092 -0.00118 2.09365 A4 2.08366 0.00002 0.00009 0.00003 0.00004 2.08370 A5 2.09715 0.00010 0.00019 0.00097 0.00120 2.09835 A6 2.10237 -0.00013 -0.00028 -0.00099 -0.00124 2.10113 A7 2.09662 0.00003 -0.00028 0.00034 0.00012 2.09674 A8 2.17139 0.00008 -0.00046 0.00015 0.00002 2.17141 A9 2.01517 -0.00010 0.00075 -0.00049 -0.00013 2.01504 A10 2.09745 -0.00017 0.00027 -0.00067 -0.00036 2.09709 A11 2.01407 0.00010 0.00032 0.00077 0.00072 2.01479 A12 2.17166 0.00007 -0.00058 -0.00009 -0.00036 2.17130 A13 2.08338 0.00007 -0.00008 0.00031 0.00015 2.08353 A14 2.10200 -0.00010 -0.00019 -0.00073 -0.00089 2.10112 A15 2.09780 0.00003 0.00028 0.00043 0.00074 2.09853 A16 2.10259 0.00003 -0.00001 0.00005 0.00007 2.10266 A17 2.09457 -0.00010 -0.00025 -0.00077 -0.00104 2.09353 A18 2.08601 0.00007 0.00026 0.00073 0.00098 2.08699 A19 1.94610 0.00014 -0.00013 0.00160 0.00167 1.94777 A20 1.94461 0.00014 -0.00068 0.00144 0.00092 1.94553 A21 1.83677 -0.00005 0.00085 -0.00026 -0.00004 1.83673 A22 1.82055 -0.00016 -0.00044 -0.00125 -0.00177 1.81878 A23 1.96180 -0.00018 0.00075 -0.00268 -0.00177 1.96003 A24 1.95727 0.00012 -0.00039 0.00126 0.00108 1.95835 A25 1.90876 -0.00003 -0.00030 -0.00037 -0.00050 1.90826 A26 1.72151 0.00002 0.00048 0.00035 0.00002 1.72153 A27 2.07635 -0.00015 0.00098 -0.00189 -0.00106 2.07529 A28 1.90752 0.00003 0.00012 -0.00006 0.00025 1.90777 A29 1.91077 -0.00012 0.00023 -0.00173 -0.00123 1.90955 A30 1.83650 0.00005 0.00081 0.00003 0.00016 1.83666 A31 1.94445 0.00003 0.00071 0.00152 0.00246 1.94691 A32 1.95089 -0.00019 -0.00063 -0.00294 -0.00336 1.94753 A33 1.95793 -0.00003 -0.00060 0.00135 0.00092 1.95885 A34 1.95849 0.00023 -0.00079 0.00108 0.00049 1.95898 A35 1.81895 -0.00009 0.00046 -0.00102 -0.00066 1.81828 A36 3.98511 -0.00017 0.00068 -0.00226 -0.00156 3.98355 A37 2.20515 0.00024 -0.00173 0.00395 0.00251 2.20766 D1 0.00213 -0.00003 -0.00042 -0.00174 -0.00215 -0.00002 D2 -3.14045 0.00001 -0.00108 0.00102 -0.00005 -3.14050 D3 -3.13611 -0.00012 0.00042 -0.00675 -0.00633 3.14074 D4 0.00450 -0.00009 -0.00024 -0.00399 -0.00423 0.00026 D5 0.00175 -0.00002 -0.00003 -0.00128 -0.00131 0.00043 D6 -3.13660 -0.00011 0.00080 -0.00569 -0.00489 -3.14150 D7 3.13997 0.00007 -0.00087 0.00376 0.00289 -3.14032 D8 0.00162 -0.00002 -0.00004 -0.00065 -0.00069 0.00093 D9 -0.00415 0.00004 0.00059 0.00284 0.00343 -0.00072 D10 3.13906 0.00000 0.00115 0.00059 0.00175 3.14081 D11 3.13843 0.00000 0.00126 0.00007 0.00133 3.13976 D12 -0.00155 -0.00003 0.00182 -0.00218 -0.00035 -0.00190 D13 0.00235 0.00000 -0.00033 -0.00096 -0.00129 0.00106 D14 -3.13567 -0.00002 -0.00028 -0.00429 -0.00456 -3.14023 D15 -3.14072 0.00003 -0.00083 0.00110 0.00025 -3.14048 D16 0.00445 0.00001 -0.00079 -0.00223 -0.00303 0.00142 D17 3.11324 0.00013 0.01342 0.01001 0.02345 3.13669 D18 -1.04412 0.00015 0.01359 0.01253 0.02605 -1.01807 D19 0.98309 -0.00007 0.01423 0.01036 0.02466 1.00775 D20 -0.02680 0.00010 0.01395 0.00785 0.02184 -0.00496 D21 2.09902 0.00011 0.01413 0.01037 0.02445 2.12347 D22 -2.15695 -0.00010 0.01476 0.00820 0.02306 -2.13390 D23 0.00152 -0.00005 -0.00012 -0.00204 -0.00216 -0.00064 D24 3.14077 0.00004 -0.00099 0.00220 0.00122 -3.14120 D25 3.13919 -0.00003 -0.00017 0.00161 0.00143 3.14062 D26 -0.00474 0.00007 -0.00104 0.00585 0.00480 0.00006 D27 -2.11133 0.00006 -0.01417 -0.00205 -0.01617 -2.12750 D28 2.14557 0.00008 -0.01311 -0.00240 -0.01560 2.12997 D29 0.02030 -0.00011 -0.01280 -0.00457 -0.01741 0.00289 D30 1.03401 0.00004 -0.01413 -0.00554 -0.01961 1.01441 D31 -0.99227 0.00006 -0.01306 -0.00589 -0.01903 -1.01131 D32 -3.11754 -0.00013 -0.01275 -0.00806 -0.02084 -3.13838 D33 -0.00356 0.00006 0.00030 0.00316 0.00346 -0.00010 D34 3.13481 0.00015 -0.00053 0.00755 0.00702 -3.14136 D35 3.14037 -0.00003 0.00116 -0.00107 0.00009 3.14046 D36 -0.00445 0.00006 0.00033 0.00332 0.00365 -0.00080 D37 1.96268 0.00002 0.01879 0.00618 0.02494 1.98762 D38 -0.03154 0.00015 0.01841 0.00806 0.02645 -0.00509 D39 -2.19907 0.00005 0.01960 0.00642 0.02594 -2.17313 D40 2.08989 0.00018 0.01923 0.00831 0.02745 2.11734 D41 -0.15434 -0.00020 0.01929 0.00388 0.02323 -0.13112 D42 -2.14857 -0.00006 0.01892 0.00576 0.02474 -2.12383 D43 0.03372 -0.00014 -0.01881 -0.00914 -0.02793 0.00579 D44 -2.08333 -0.00019 -0.01986 -0.01178 -0.03156 -2.11489 D45 2.15893 -0.00021 -0.01951 -0.01209 -0.03165 2.12728 D46 2.02184 0.00019 -0.02033 -0.00441 -0.02482 1.99702 D47 -0.09521 0.00013 -0.02137 -0.00705 -0.02845 -0.12366 D48 -2.13613 0.00012 -0.02102 -0.00736 -0.02854 -2.16467 D49 -1.95893 -0.00008 -0.01877 -0.00833 -0.02699 -1.98592 D50 2.20721 -0.00013 -0.01981 -0.01097 -0.03061 2.17660 D51 0.16629 -0.00015 -0.01947 -0.01128 -0.03071 0.13558 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.069872 0.001800 NO RMS Displacement 0.016326 0.001200 NO Predicted change in Energy=-2.011989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.538573 0.111922 0.486336 2 6 0 -3.168765 -0.068055 0.249359 3 6 0 -2.394778 1.020501 -0.149850 4 6 0 -2.991751 2.296433 -0.314423 5 6 0 -4.354570 2.467862 -0.076534 6 6 0 -5.126134 1.368608 0.325096 7 1 0 -5.146387 -0.736886 0.797650 8 1 0 -2.715212 -1.049415 0.375266 9 1 0 -4.816648 3.445279 -0.202025 10 1 0 -6.191522 1.498875 0.511668 11 6 0 -2.068416 3.384667 -0.745596 12 1 0 -2.059933 4.224294 -0.020432 13 1 0 -2.403964 3.849380 -1.696776 14 16 0 -0.473786 2.610682 -0.901158 15 8 0 0.423780 3.159021 0.091830 16 8 0 -0.070035 2.620662 -2.290116 17 6 0 -0.932485 0.956524 -0.430385 18 1 0 -0.363288 0.598024 0.452471 19 1 0 -0.700771 0.214559 -1.222954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401758 0.000000 3 C 2.413733 1.394051 0.000000 4 C 2.793916 2.437209 1.418261 0.000000 5 C 2.429225 2.818371 2.437419 1.394006 0.000000 6 C 1.396597 2.429203 2.794111 2.413594 1.401777 7 H 1.089417 2.158460 3.399635 3.883322 3.414906 8 H 2.164644 1.088407 2.159393 3.427367 3.906770 9 H 3.415031 3.906761 3.427496 2.159335 1.088397 10 H 2.157897 3.414841 3.883518 3.399568 2.158544 11 C 4.281377 3.757924 2.459818 1.490875 2.552386 12 H 4.828258 4.441459 3.223843 2.161334 2.890252 13 H 4.826088 4.440570 3.224224 2.160564 2.887670 14 S 4.969048 3.970168 2.604487 2.604450 3.969998 15 O 5.836557 4.831689 3.546258 3.546118 4.831012 16 O 5.828404 4.824962 3.541989 3.541879 4.824990 17 C 3.815443 2.552011 1.490333 2.459549 3.757661 18 H 4.203623 2.890608 2.160609 3.222040 4.439197 19 H 4.202491 2.887658 2.161193 3.226177 4.443185 6 7 8 9 10 6 C 0.000000 7 H 2.157966 0.000000 8 H 3.414951 2.487307 0.000000 9 H 2.164764 4.312607 4.995155 0.000000 10 H 1.089418 2.484495 4.312437 2.487594 0.000000 11 C 3.815824 5.370541 4.619065 2.802128 4.704989 12 H 4.204274 5.899895 5.328976 2.870421 4.978059 13 H 4.201476 5.897192 5.328079 2.866814 4.974706 14 S 4.968982 5.993777 4.477674 4.477253 5.993722 15 O 5.836226 6.833962 5.257808 5.256461 6.833343 16 O 5.828473 6.824718 5.250780 5.250757 6.825027 17 C 4.281034 4.704538 2.801961 4.618741 5.370203 18 H 4.826461 4.977868 2.872554 5.326128 5.897741 19 H 4.828263 4.975097 2.865294 5.331069 5.899723 11 12 13 14 15 11 C 0.000000 12 H 1.109464 0.000000 13 H 1.110537 1.751870 0.000000 14 S 1.779353 2.428021 2.427544 0.000000 15 O 2.638796 2.704855 3.416408 1.446487 0.000000 16 O 2.638706 3.418011 2.703520 1.446485 2.491456 17 C 2.699180 3.481023 3.483907 1.779963 2.638779 18 H 3.479685 4.031387 4.399425 2.428027 2.703377 19 H 3.485385 4.401291 4.041942 2.428267 3.415133 16 17 18 19 16 O 0.000000 17 C 2.640411 0.000000 18 H 3.420358 1.109930 0.000000 19 H 2.706657 1.110122 1.751568 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 3.112141 -0.698070 0.001790 2 6 0 1.904094 -1.409087 0.000315 3 6 0 0.698437 -0.709257 -0.002165 4 6 0 0.698411 0.709004 -0.002292 5 6 0 1.903759 1.409283 -0.001216 6 6 0 3.111980 0.698527 0.000771 7 1 0 4.056070 -1.241963 0.004533 8 1 0 1.908895 -2.497482 0.002146 9 1 0 1.908121 2.497672 -0.000938 10 1 0 4.055850 1.242531 0.001841 11 6 0 -0.647923 1.349388 -0.003212 12 1 0 -0.782040 2.016956 -0.879154 13 1 0 -0.780072 2.019153 0.872713 14 16 0 -1.807644 -0.000104 0.001126 15 8 0 -2.547490 0.000054 -1.241836 16 8 0 -2.538140 0.000200 1.249603 17 6 0 -0.647223 -1.349792 -0.004880 18 1 0 -0.780605 -2.014428 -0.883750 19 1 0 -0.780941 -2.022786 0.867799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5270643 0.6758461 0.6000083 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 340.9515103401 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000664 0.001285 -0.000075 Ang= 0.17 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) = -0.101642211722 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9971 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 -0.000227281 0.000300422 -0.000064896 2 6 0.000233469 0.000291481 -0.000174686 3 6 -0.000206363 -0.000604472 0.000208822 4 6 -0.000371779 0.000508414 0.000085280 5 6 0.000392967 -0.000072480 -0.000136956 6 6 0.000083743 -0.000354935 0.000072906 7 1 0.000014030 0.000009603 0.000031149 8 1 0.000003891 0.000018809 0.000049804 9 1 -0.000003069 -0.000007227 0.000037544 10 1 0.000009213 0.000017258 -0.000001402 11 6 -0.000293242 -0.000301247 -0.000436056 12 1 -0.000012804 0.000133476 0.000048347 13 1 0.000088320 0.000047996 0.000277612 14 16 0.000027710 -0.000024639 0.000207127 15 8 0.000050339 -0.000005349 -0.000092002 16 8 0.000027463 -0.000063452 0.000102324 17 6 0.000150935 0.000123230 -0.000306683 18 1 0.000029654 -0.000054961 -0.000055470 19 1 0.000002801 0.000038075 0.000147235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604472 RMS 0.000196524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365587 RMS 0.000083755 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -2.20D-05 DEPred=-2.01D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 5.0454D+00 3.9429D-01 Trust test= 1.09D+00 RLast= 1.31D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00119 0.00893 0.01286 0.01463 0.02114 Eigenvalues --- 0.02153 0.02155 0.02156 0.02161 0.02277 Eigenvalues --- 0.03064 0.04059 0.05108 0.05685 0.06054 Eigenvalues --- 0.06917 0.07472 0.08001 0.08601 0.09766 Eigenvalues --- 0.10284 0.15584 0.15968 0.16001 0.16007 Eigenvalues --- 0.16343 0.21992 0.22115 0.22466 0.23784 Eigenvalues --- 0.24027 0.24742 0.26562 0.32868 0.33302 Eigenvalues --- 0.33714 0.33723 0.33726 0.34461 0.36643 Eigenvalues --- 0.37106 0.37257 0.38312 0.39627 0.41531 Eigenvalues --- 0.42451 0.43432 0.45817 0.46662 0.50998 Eigenvalues --- 0.53764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.48550183D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09353 -0.08143 -0.00860 -0.00350 Iteration 1 RMS(Cart)= 0.00340111 RMS(Int)= 0.00001862 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64894 0.00008 -0.00009 0.00028 0.00020 2.64914 R2 2.63919 -0.00034 0.00010 -0.00090 -0.00079 2.63839 R3 2.05870 -0.00001 0.00003 -0.00001 0.00001 2.05871 R4 2.63437 -0.00037 0.00014 -0.00095 -0.00082 2.63355 R5 2.05679 -0.00001 0.00001 -0.00004 -0.00004 2.05676 R6 2.68013 0.00027 -0.00005 0.00075 0.00071 2.68083 R7 2.81632 0.00015 -0.00008 0.00068 0.00061 2.81693 R8 2.63429 -0.00036 0.00012 -0.00095 -0.00083 2.63346 R9 2.81735 -0.00014 0.00001 -0.00028 -0.00027 2.81708 R10 2.64897 0.00005 -0.00007 0.00027 0.00021 2.64918 R11 2.05677 -0.00001 -0.00002 -0.00003 -0.00005 2.05672 R12 2.05870 -0.00001 0.00001 -0.00003 -0.00002 2.05868 R13 2.09658 0.00013 -0.00001 0.00046 0.00045 2.09703 R14 2.09861 -0.00024 -0.00008 -0.00067 -0.00075 2.09786 R15 3.36249 0.00014 0.00000 0.00031 0.00031 3.36280 R16 2.73346 -0.00003 -0.00002 -0.00015 -0.00017 2.73330 R17 2.73346 -0.00009 0.00008 -0.00018 -0.00011 2.73335 R18 3.36364 -0.00011 0.00023 -0.00096 -0.00075 3.36290 R19 2.09746 -0.00001 0.00003 -0.00001 0.00002 2.09748 R20 2.09783 -0.00013 -0.00011 -0.00033 -0.00044 2.09739 A1 2.10265 0.00001 0.00000 0.00004 0.00004 2.10270 A2 2.08689 -0.00001 0.00012 -0.00017 -0.00005 2.08684 A3 2.09365 0.00000 -0.00013 0.00013 0.00000 2.09365 A4 2.08370 0.00002 0.00001 0.00012 0.00012 2.08381 A5 2.09835 -0.00001 0.00012 -0.00018 -0.00005 2.09831 A6 2.10113 -0.00001 -0.00013 0.00006 -0.00007 2.10107 A7 2.09674 -0.00002 -0.00001 -0.00016 -0.00017 2.09657 A8 2.17141 0.00007 -0.00004 0.00022 0.00022 2.17162 A9 2.01504 -0.00005 0.00005 -0.00006 -0.00005 2.01499 A10 2.09709 -0.00005 0.00000 -0.00004 -0.00004 2.09705 A11 2.01479 -0.00002 0.00009 -0.00030 -0.00025 2.01454 A12 2.17130 0.00006 -0.00008 0.00034 0.00029 2.17159 A13 2.08353 0.00004 0.00000 0.00011 0.00010 2.08363 A14 2.10112 0.00000 -0.00009 0.00022 0.00013 2.10124 A15 2.09853 -0.00004 0.00009 -0.00032 -0.00023 2.09831 A16 2.10266 0.00000 0.00000 -0.00006 -0.00005 2.10261 A17 2.09353 0.00002 -0.00011 0.00026 0.00015 2.09368 A18 2.08699 -0.00002 0.00011 -0.00021 -0.00010 2.08690 A19 1.94777 -0.00001 0.00013 -0.00113 -0.00098 1.94679 A20 1.94553 0.00006 0.00004 0.00115 0.00121 1.94674 A21 1.83673 0.00002 0.00007 0.00014 0.00014 1.83687 A22 1.81878 -0.00007 -0.00022 -0.00139 -0.00162 1.81716 A23 1.96003 -0.00002 -0.00006 0.00032 0.00028 1.96031 A24 1.95835 0.00003 0.00005 0.00095 0.00101 1.95936 A25 1.90826 0.00001 -0.00009 0.00047 0.00039 1.90866 A26 1.72153 0.00005 0.00004 0.00023 0.00019 1.72172 A27 2.07529 -0.00006 -0.00001 -0.00058 -0.00060 2.07469 A28 1.90777 0.00007 0.00004 0.00073 0.00079 1.90856 A29 1.90955 -0.00008 -0.00010 -0.00090 -0.00097 1.90857 A30 1.83666 0.00000 0.00008 0.00000 -0.00001 1.83666 A31 1.94691 0.00000 0.00031 -0.00002 0.00031 1.94723 A32 1.94753 0.00001 -0.00039 0.00000 -0.00037 1.94715 A33 1.95885 -0.00001 0.00007 0.00035 0.00043 1.95928 A34 1.95898 0.00005 -0.00004 0.00070 0.00068 1.95966 A35 1.81828 -0.00005 -0.00002 -0.00099 -0.00103 1.81726 A36 3.98355 -0.00005 -0.00010 -0.00011 -0.00021 3.98334 A37 2.20766 0.00001 0.00008 0.00025 0.00037 2.20802 D1 -0.00002 0.00001 -0.00026 0.00019 -0.00007 -0.00009 D2 -3.14050 -0.00003 -0.00012 -0.00136 -0.00148 3.14121 D3 3.14074 0.00003 -0.00057 0.00131 0.00075 3.14149 D4 0.00026 -0.00001 -0.00043 -0.00023 -0.00067 -0.00040 D5 0.00043 0.00000 -0.00012 -0.00011 -0.00023 0.00020 D6 -3.14150 0.00001 -0.00037 0.00046 0.00009 -3.14141 D7 -3.14032 -0.00002 0.00019 -0.00124 -0.00105 -3.14137 D8 0.00093 -0.00001 -0.00006 -0.00067 -0.00073 0.00020 D9 -0.00072 0.00000 0.00039 0.00017 0.00056 -0.00017 D10 3.14081 -0.00001 0.00020 -0.00027 -0.00007 3.14074 D11 3.13976 0.00003 0.00025 0.00172 0.00197 -3.14146 D12 -0.00190 0.00003 0.00007 0.00128 0.00135 -0.00055 D13 0.00106 -0.00001 -0.00014 -0.00061 -0.00075 0.00031 D14 -3.14023 0.00000 -0.00053 -0.00060 -0.00113 -3.14136 D15 -3.14048 0.00000 0.00003 -0.00021 -0.00018 -3.14066 D16 0.00142 0.00001 -0.00036 -0.00020 -0.00056 0.00086 D17 3.13669 0.00004 0.00349 0.00162 0.00511 -3.14138 D18 -1.01807 0.00003 0.00380 0.00202 0.00582 -1.01225 D19 1.00775 -0.00002 0.00372 0.00077 0.00450 1.01225 D20 -0.00496 0.00004 0.00331 0.00120 0.00451 -0.00045 D21 2.12347 0.00003 0.00362 0.00160 0.00522 2.12869 D22 -2.13390 -0.00003 0.00354 0.00035 0.00390 -2.13000 D23 -0.00064 0.00001 -0.00024 0.00069 0.00044 -0.00019 D24 -3.14120 -0.00001 -0.00002 -0.00074 -0.00075 3.14124 D25 3.14062 0.00000 0.00019 0.00067 0.00086 3.14148 D26 0.00006 -0.00002 0.00042 -0.00075 -0.00034 -0.00027 D27 -2.12750 -0.00002 -0.00283 -0.00074 -0.00357 -2.13107 D28 2.12997 0.00004 -0.00266 0.00098 -0.00169 2.12827 D29 0.00289 -0.00004 -0.00279 -0.00091 -0.00370 -0.00081 D30 1.01441 -0.00001 -0.00325 -0.00073 -0.00397 1.01044 D31 -1.01131 0.00005 -0.00308 0.00099 -0.00209 -1.01340 D32 -3.13838 -0.00004 -0.00320 -0.00089 -0.00410 3.14070 D33 -0.00010 -0.00001 0.00037 -0.00033 0.00004 -0.00006 D34 -3.14136 -0.00002 0.00062 -0.00090 -0.00028 3.14155 D35 3.14046 0.00002 0.00014 0.00109 0.00124 -3.14149 D36 -0.00080 0.00001 0.00039 0.00053 0.00092 0.00012 D37 1.98762 -0.00001 0.00403 0.00066 0.00469 1.99231 D38 -0.00509 0.00006 0.00414 0.00141 0.00555 0.00047 D39 -2.17313 -0.00002 0.00420 -0.00045 0.00374 -2.16939 D40 2.11734 0.00004 0.00432 0.00030 0.00460 2.12195 D41 -0.13112 -0.00011 0.00391 -0.00137 0.00255 -0.12857 D42 -2.12383 -0.00004 0.00403 -0.00063 0.00341 -2.12042 D43 0.00579 -0.00005 -0.00432 -0.00151 -0.00583 -0.00004 D44 -2.11489 -0.00005 -0.00479 -0.00167 -0.00646 -2.12134 D45 2.12728 -0.00001 -0.00478 -0.00111 -0.00590 2.12139 D46 1.99702 0.00003 -0.00415 -0.00093 -0.00509 1.99192 D47 -0.12366 0.00003 -0.00462 -0.00110 -0.00572 -0.12938 D48 -2.16467 0.00007 -0.00461 -0.00054 -0.00516 -2.16983 D49 -1.98592 -0.00007 -0.00421 -0.00184 -0.00604 -1.99195 D50 2.17660 -0.00006 -0.00468 -0.00200 -0.00666 2.16993 D51 0.13558 -0.00002 -0.00467 -0.00144 -0.00611 0.12948 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.013868 0.001800 NO RMS Displacement 0.003401 0.001200 NO Predicted change in Energy=-2.150373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.538229 0.112592 0.488039 2 6 0 -3.168573 -0.067643 0.249751 3 6 0 -2.395147 1.020047 -0.151384 4 6 0 -2.992410 2.296243 -0.316089 5 6 0 -4.354595 2.467686 -0.077171 6 6 0 -5.125844 1.368707 0.326195 7 1 0 -5.145517 -0.735764 0.801630 8 1 0 -2.714665 -1.048576 0.377532 9 1 0 -4.816784 3.445104 -0.201998 10 1 0 -6.190996 1.499292 0.513832 11 6 0 -2.069139 3.384027 -0.748042 12 1 0 -2.063624 4.225175 -0.024250 13 1 0 -2.402913 3.847967 -1.699759 14 16 0 -0.473251 2.611163 -0.898069 15 8 0 0.420169 3.158329 0.099169 16 8 0 -0.063148 2.623311 -2.285088 17 6 0 -0.932827 0.955932 -0.433456 18 1 0 -0.362963 0.592866 0.447114 19 1 0 -0.702784 0.216477 -1.228528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401864 0.000000 3 C 2.413532 1.393617 0.000000 4 C 2.793656 2.437041 1.418635 0.000000 5 C 2.428920 2.818052 2.437335 1.393565 0.000000 6 C 1.396177 2.428961 2.793985 2.413378 1.401886 7 H 1.089424 2.158532 3.399359 3.883070 3.414666 8 H 2.164695 1.088388 2.158945 3.427253 3.906433 9 H 3.414584 3.906414 3.427505 2.158990 1.088369 10 H 2.157601 3.414683 3.883382 3.399243 2.158573 11 C 4.280956 3.757442 2.459813 1.490733 2.552069 12 H 4.826950 4.441202 3.224735 2.160692 2.887926 13 H 4.826910 4.440589 3.224075 2.160994 2.889123 14 S 4.968722 3.969667 2.604395 2.604618 3.969797 15 O 5.832104 4.827902 3.544154 3.544195 4.827675 16 O 5.832692 4.828075 3.544202 3.544644 4.828626 17 C 3.815665 2.552066 1.490656 2.460100 3.757770 18 H 4.202997 2.889061 2.161124 3.224587 4.441053 19 H 4.203336 2.888971 2.161032 3.224959 4.441767 6 7 8 9 10 6 C 0.000000 7 H 2.157596 0.000000 8 H 3.414626 2.487318 0.000000 9 H 2.164701 4.312191 4.994789 0.000000 10 H 1.089408 2.484216 4.312202 2.487379 0.000000 11 C 3.815618 5.370126 4.618613 2.802044 4.704705 12 H 4.202311 5.898394 5.328952 2.867054 4.975457 13 H 4.203043 5.898255 5.328082 2.869209 4.976528 14 S 4.968817 5.993410 4.477140 4.477304 5.993524 15 O 5.832027 6.828928 5.253829 5.253438 6.828751 16 O 5.832985 6.829472 5.253841 5.254680 6.829926 17 C 4.281220 4.704682 2.801911 4.618947 5.370376 18 H 4.827171 4.976320 2.868742 5.328520 5.898477 19 H 4.827863 4.976564 2.868354 5.329427 5.899314 11 12 13 14 15 11 C 0.000000 12 H 1.109701 0.000000 13 H 1.110141 1.750638 0.000000 14 S 1.779518 2.428555 2.428165 0.000000 15 O 2.639197 2.706033 3.417826 1.446400 0.000000 16 O 2.639166 3.417493 2.704975 1.446428 2.490887 17 C 2.699224 3.483403 3.482606 1.779569 2.639098 18 H 3.482816 4.038328 4.400698 2.428004 2.704803 19 H 3.482982 4.401344 4.037353 2.428252 3.417352 16 17 18 19 16 O 0.000000 17 C 2.639135 0.000000 18 H 3.417239 1.109940 0.000000 19 H 2.705236 1.109889 1.750693 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 3.111943 -0.698176 -0.000043 2 6 0 1.903679 -1.409034 0.000291 3 6 0 0.698437 -0.709350 0.000413 4 6 0 0.698737 0.709286 0.000402 5 6 0 1.903892 1.409018 -0.000102 6 6 0 3.112088 0.698001 -0.000360 7 1 0 4.055761 -1.242283 -0.000041 8 1 0 1.908344 -2.497413 0.000174 9 1 0 1.908684 2.497376 -0.000447 10 1 0 4.055988 1.241933 -0.000791 11 6 0 -0.647485 1.349576 0.000854 12 1 0 -0.780157 2.019935 -0.873476 13 1 0 -0.780619 2.017987 0.877161 14 16 0 -1.807470 0.000088 -0.000135 15 8 0 -2.542549 0.000541 -1.245820 16 8 0 -2.543423 -0.000444 1.245067 17 6 0 -0.647696 -1.349648 -0.000284 18 1 0 -0.780974 -2.018393 -0.876060 19 1 0 -0.781312 -2.019365 0.874632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274421 0.6758785 0.6000168 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 340.9576906611 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000262 0.000048 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) = -0.101644530645 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9971 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 -0.000232246 0.000084651 0.000015534 2 6 0.000248584 0.000093974 -0.000055319 3 6 0.000032821 -0.000305753 0.000110275 4 6 -0.000056972 0.000265949 -0.000063371 5 6 0.000203439 0.000059893 -0.000051657 6 6 -0.000067554 -0.000216307 0.000054610 7 1 0.000017656 -0.000020141 0.000006045 8 1 -0.000017419 -0.000032453 0.000001486 9 1 -0.000029742 0.000013759 -0.000004803 10 1 -0.000010111 0.000027764 -0.000004271 11 6 -0.000155513 -0.000140903 -0.000107904 12 1 0.000071878 0.000083526 0.000027459 13 1 0.000056678 -0.000006880 0.000086144 14 16 0.000012877 0.000010181 -0.000000835 15 8 0.000020958 0.000018188 0.000021210 16 8 -0.000002614 0.000009317 -0.000017603 17 6 -0.000124018 0.000069489 0.000003297 18 1 0.000000007 -0.000016486 -0.000024943 19 1 0.000031289 0.000002233 0.000004646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305753 RMS 0.000096345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181216 RMS 0.000040349 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -2.32D-06 DEPred=-2.15D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 5.0454D+00 7.7181D-02 Trust test= 1.08D+00 RLast= 2.57D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00127 0.00859 0.01297 0.01457 0.02117 Eigenvalues --- 0.02153 0.02156 0.02158 0.02168 0.02285 Eigenvalues --- 0.03146 0.04100 0.04662 0.05983 0.06168 Eigenvalues --- 0.06888 0.07472 0.08061 0.08570 0.09596 Eigenvalues --- 0.10281 0.15297 0.15999 0.16007 0.16011 Eigenvalues --- 0.16394 0.21853 0.22007 0.22483 0.23911 Eigenvalues --- 0.24309 0.24817 0.26500 0.31259 0.33684 Eigenvalues --- 0.33722 0.33725 0.33794 0.33878 0.36122 Eigenvalues --- 0.36776 0.37262 0.38003 0.39664 0.41102 Eigenvalues --- 0.41582 0.42570 0.45745 0.46808 0.50931 Eigenvalues --- 0.55736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.56197744D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11192 -0.05261 -0.07276 0.01007 0.00338 Iteration 1 RMS(Cart)= 0.00058748 RMS(Int)= 0.00001283 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64914 0.00018 0.00006 0.00039 0.00044 2.64958 R2 2.63839 -0.00007 -0.00013 -0.00016 -0.00030 2.63809 R3 2.05871 0.00001 0.00001 0.00002 0.00003 2.05874 R4 2.63355 -0.00009 -0.00016 -0.00021 -0.00037 2.63318 R5 2.05676 0.00002 0.00001 0.00005 0.00006 2.05681 R6 2.68083 0.00018 0.00018 0.00041 0.00059 2.68142 R7 2.81693 -0.00005 0.00002 -0.00021 -0.00020 2.81674 R8 2.63346 -0.00007 -0.00012 -0.00016 -0.00028 2.63318 R9 2.81708 -0.00004 0.00004 -0.00033 -0.00029 2.81678 R10 2.64918 0.00018 0.00006 0.00038 0.00045 2.64963 R11 2.05672 0.00003 0.00001 0.00005 0.00006 2.05678 R12 2.05868 0.00001 0.00001 0.00003 0.00004 2.05872 R13 2.09703 0.00008 0.00008 0.00025 0.00033 2.09736 R14 2.09786 -0.00009 -0.00019 -0.00027 -0.00046 2.09740 R15 3.36280 -0.00002 -0.00003 -0.00001 -0.00003 3.36277 R16 2.73330 0.00003 0.00001 0.00007 0.00008 2.73338 R17 2.73335 0.00002 0.00005 -0.00004 0.00001 2.73336 R18 3.36290 0.00001 0.00008 -0.00004 0.00005 3.36294 R19 2.09748 -0.00001 0.00004 -0.00005 -0.00001 2.09747 R20 2.09739 0.00000 -0.00017 0.00004 -0.00013 2.09726 A1 2.10270 -0.00002 0.00000 -0.00010 -0.00010 2.10260 A2 2.08684 -0.00002 0.00005 -0.00017 -0.00012 2.08672 A3 2.09365 0.00004 -0.00005 0.00027 0.00022 2.09387 A4 2.08381 0.00001 0.00001 0.00006 0.00008 2.08389 A5 2.09831 -0.00003 0.00005 -0.00026 -0.00021 2.09809 A6 2.10107 0.00002 -0.00006 0.00020 0.00014 2.10120 A7 2.09657 0.00003 0.00002 0.00011 0.00013 2.09669 A8 2.17162 0.00004 0.00006 0.00016 0.00020 2.17182 A9 2.01499 -0.00007 -0.00008 -0.00027 -0.00032 2.01467 A10 2.09705 -0.00005 -0.00006 -0.00024 -0.00030 2.09675 A11 2.01454 0.00001 0.00000 0.00003 0.00006 2.01460 A12 2.17159 0.00004 0.00006 0.00021 0.00024 2.17183 A13 2.08363 0.00003 0.00003 0.00019 0.00023 2.08386 A14 2.10124 0.00000 -0.00003 0.00007 0.00004 2.10128 A15 2.09831 -0.00004 0.00000 -0.00026 -0.00027 2.09804 A16 2.10261 0.00000 0.00000 -0.00003 -0.00003 2.10258 A17 2.09368 0.00003 -0.00003 0.00024 0.00021 2.09390 A18 2.08690 -0.00003 0.00003 -0.00022 -0.00019 2.08671 A19 1.94679 0.00005 0.00002 0.00067 0.00067 1.94746 A20 1.94674 0.00002 0.00024 0.00049 0.00072 1.94746 A21 1.83687 0.00001 -0.00007 0.00014 0.00013 1.83699 A22 1.81716 -0.00001 -0.00023 -0.00056 -0.00078 1.81638 A23 1.96031 -0.00005 -0.00019 -0.00049 -0.00069 1.95962 A24 1.95936 -0.00002 0.00024 -0.00023 -0.00001 1.95935 A25 1.90866 -0.00001 0.00007 -0.00004 0.00001 1.90866 A26 1.72172 0.00000 -0.00002 -0.00018 -0.00014 1.72158 A27 2.07469 0.00000 -0.00023 0.00015 -0.00007 2.07462 A28 1.90856 0.00001 0.00009 0.00000 0.00007 1.90863 A29 1.90857 0.00000 -0.00020 0.00019 -0.00003 1.90854 A30 1.83666 0.00005 -0.00005 0.00027 0.00027 1.83693 A31 1.94723 -0.00002 0.00009 -0.00004 0.00002 1.94725 A32 1.94715 0.00000 -0.00015 0.00037 0.00021 1.94736 A33 1.95928 -0.00001 0.00011 0.00015 0.00025 1.95953 A34 1.95966 -0.00002 0.00021 -0.00039 -0.00021 1.95946 A35 1.81726 -0.00001 -0.00019 -0.00036 -0.00054 1.81671 A36 3.98334 -0.00001 -0.00016 0.00011 -0.00006 3.98328 A37 2.20802 -0.00001 0.00035 -0.00017 0.00016 2.20818 D1 -0.00009 0.00000 -0.00007 0.00002 -0.00005 -0.00014 D2 3.14121 0.00001 -0.00004 0.00023 0.00020 3.14140 D3 3.14149 0.00000 -0.00032 0.00028 -0.00003 3.14146 D4 -0.00040 0.00001 -0.00028 0.00050 0.00022 -0.00019 D5 0.00020 0.00000 -0.00011 -0.00005 -0.00016 0.00004 D6 -3.14141 0.00000 -0.00038 0.00022 -0.00016 -3.14157 D7 -3.14137 0.00000 0.00014 -0.00032 -0.00018 -3.14156 D8 0.00020 0.00000 -0.00012 -0.00005 -0.00018 0.00002 D9 -0.00017 0.00000 0.00019 0.00008 0.00027 0.00010 D10 3.14074 0.00001 0.00007 0.00089 0.00096 -3.14149 D11 -3.14146 -0.00001 0.00016 -0.00014 0.00002 -3.14144 D12 -0.00055 0.00000 0.00004 0.00067 0.00071 0.00015 D13 0.00031 0.00000 -0.00015 -0.00013 -0.00028 0.00003 D14 -3.14136 0.00000 -0.00027 -0.00007 -0.00035 3.14148 D15 -3.14066 -0.00001 -0.00004 -0.00087 -0.00091 -3.14156 D16 0.00086 0.00000 -0.00016 -0.00081 -0.00097 -0.00011 D17 -3.14138 0.00000 0.00054 -0.00007 0.00047 -3.14091 D18 -1.01225 0.00001 0.00070 0.00026 0.00096 -1.01129 D19 1.01225 0.00000 0.00041 0.00002 0.00043 1.01268 D20 -0.00045 0.00001 0.00043 0.00070 0.00113 0.00068 D21 2.12869 0.00002 0.00058 0.00103 0.00162 2.13031 D22 -2.13000 0.00000 0.00030 0.00080 0.00109 -2.12891 D23 -0.00019 0.00000 -0.00003 0.00009 0.00007 -0.00013 D24 3.14124 0.00000 0.00014 -0.00003 0.00011 3.14134 D25 3.14148 -0.00001 0.00011 0.00003 0.00014 -3.14157 D26 -0.00027 0.00000 0.00027 -0.00009 0.00018 -0.00009 D27 -2.13107 0.00003 0.00007 0.00060 0.00067 -2.13040 D28 2.12827 0.00000 0.00019 0.00057 0.00077 2.12904 D29 -0.00081 0.00000 -0.00019 0.00049 0.00029 -0.00052 D30 1.01044 0.00003 -0.00006 0.00067 0.00060 1.01104 D31 -1.01340 0.00000 0.00006 0.00063 0.00070 -1.01270 D32 3.14070 0.00000 -0.00032 0.00055 0.00022 3.14093 D33 -0.00006 0.00000 0.00015 0.00000 0.00015 0.00009 D34 3.14155 0.00000 0.00042 -0.00027 0.00015 -3.14148 D35 -3.14149 0.00000 -0.00001 0.00012 0.00011 -3.14138 D36 0.00012 0.00000 0.00026 -0.00015 0.00011 0.00023 D37 1.99231 0.00000 0.00018 0.00006 0.00024 1.99255 D38 0.00047 0.00000 0.00039 -0.00005 0.00034 0.00080 D39 -2.16939 0.00004 0.00004 0.00070 0.00075 -2.16864 D40 2.12195 0.00004 0.00026 0.00059 0.00085 2.12279 D41 -0.12857 -0.00003 -0.00021 -0.00050 -0.00072 -0.12929 D42 -2.12042 -0.00002 0.00000 -0.00061 -0.00062 -2.12104 D43 -0.00004 0.00000 -0.00046 -0.00035 -0.00082 -0.00086 D44 -2.12134 -0.00001 -0.00060 -0.00056 -0.00117 -2.12251 D45 2.12139 0.00001 -0.00056 0.00006 -0.00050 2.12088 D46 1.99192 0.00000 -0.00007 -0.00063 -0.00069 1.99124 D47 -0.12938 -0.00001 -0.00020 -0.00084 -0.00104 -0.13042 D48 -2.16983 0.00002 -0.00017 -0.00022 -0.00038 -2.17021 D49 -1.99195 0.00000 -0.00046 -0.00028 -0.00075 -1.99270 D50 2.16993 -0.00001 -0.00060 -0.00049 -0.00110 2.16883 D51 0.12948 0.00002 -0.00056 0.00013 -0.00044 0.12904 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002174 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-4.546855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.538367 0.112560 0.488470 2 6 0 -3.168400 -0.067521 0.250472 3 6 0 -2.395157 1.019934 -0.150971 4 6 0 -2.992475 2.296385 -0.316164 5 6 0 -4.354610 2.467491 -0.077573 6 6 0 -5.126020 1.368395 0.325985 7 1 0 -5.145438 -0.735878 0.802314 8 1 0 -2.714545 -1.048462 0.378627 9 1 0 -4.817104 3.444758 -0.202750 10 1 0 -6.191255 1.499140 0.513153 11 6 0 -2.069212 3.384011 -0.747995 12 1 0 -2.062939 4.225490 -0.024326 13 1 0 -2.402440 3.848676 -1.699264 14 16 0 -0.473269 2.611280 -0.897921 15 8 0 0.420120 3.158126 0.099583 16 8 0 -0.062918 2.623766 -2.284867 17 6 0 -0.933102 0.955930 -0.433896 18 1 0 -0.362781 0.591883 0.445964 19 1 0 -0.703327 0.216973 -1.229413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402099 0.000000 3 C 2.413620 1.393420 0.000000 4 C 2.793978 2.437228 1.418945 0.000000 5 C 2.428966 2.817977 2.437266 1.393418 0.000000 6 C 1.396016 2.428956 2.794015 2.413614 1.402122 7 H 1.089439 2.158682 3.399363 3.883408 3.414847 8 H 2.164801 1.088418 2.158876 3.427534 3.906387 9 H 3.414531 3.906371 3.427576 2.158910 1.088402 10 H 2.157604 3.414832 3.883434 3.399347 2.158686 11 C 4.281117 3.757422 2.459987 1.490578 2.551963 12 H 4.827722 4.441565 3.225213 2.161169 2.888797 13 H 4.827726 4.441257 3.224756 2.161183 2.889381 14 S 4.968974 3.969699 2.604606 2.604611 3.969692 15 O 5.832093 4.827530 3.544070 3.544186 4.827671 16 O 5.833284 4.828559 3.544733 3.544753 4.828580 17 C 3.815752 2.551934 1.490553 2.460020 3.757459 18 H 4.203222 2.888690 2.161045 3.225130 4.441475 19 H 4.203517 2.889218 2.161035 3.224620 4.441107 6 7 8 9 10 6 C 0.000000 7 H 2.157598 0.000000 8 H 3.414554 2.487259 0.000000 9 H 2.164780 4.312269 4.994775 0.000000 10 H 1.089428 2.484482 4.312295 2.487214 0.000000 11 C 3.815785 5.370298 4.618717 2.802124 4.704729 12 H 4.203352 5.899178 5.329309 2.868240 4.976430 13 H 4.203726 5.899158 5.328884 2.869375 4.976970 14 S 4.968984 5.993615 4.477344 4.477372 5.993609 15 O 5.832158 6.828802 5.253511 5.253769 6.828877 16 O 5.833310 6.830073 5.254578 5.254668 6.830096 17 C 4.281133 4.704699 2.802021 4.618784 5.370302 18 H 4.827609 4.976318 2.868111 5.329233 5.899046 19 H 4.827550 4.976764 2.869167 5.328770 5.898969 11 12 13 14 15 11 C 0.000000 12 H 1.109875 0.000000 13 H 1.109896 1.750048 0.000000 14 S 1.779501 2.428147 2.427962 0.000000 15 O 2.639353 2.705588 3.417537 1.446444 0.000000 16 O 2.639160 3.416965 2.704940 1.446430 2.490877 17 C 2.699070 3.483433 3.482541 1.779593 2.639219 18 H 3.483306 4.039160 4.401013 2.428209 2.705276 19 H 3.482460 4.401021 4.036955 2.428068 3.417418 16 17 18 19 16 O 0.000000 17 C 2.639127 0.000000 18 H 3.417001 1.109932 0.000000 19 H 2.704950 1.109820 1.750262 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 3.112191 -0.698035 -0.000163 2 6 0 1.903709 -1.408987 0.000023 3 6 0 0.698599 -0.709468 0.000339 4 6 0 0.698641 0.709477 0.000341 5 6 0 1.903753 1.408990 -0.000008 6 6 0 3.112228 0.697981 -0.000202 7 1 0 4.055945 -1.242284 -0.000281 8 1 0 1.908585 -2.497394 -0.000125 9 1 0 1.908721 2.497381 -0.000241 10 1 0 4.055986 1.242199 -0.000373 11 6 0 -0.647518 1.349539 0.000542 12 1 0 -0.781068 2.019630 -0.874081 13 1 0 -0.781318 2.018566 0.875967 14 16 0 -1.807500 0.000070 -0.000175 15 8 0 -2.542375 -0.000185 -1.246032 16 8 0 -2.543765 0.000049 1.244844 17 6 0 -0.647532 -1.349532 0.000688 18 1 0 -0.781006 -2.019530 -0.874089 19 1 0 -0.781169 -2.018389 0.876172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275029 0.6758396 0.5999864 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 340.9541920030 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000126 0.000012 -0.000019 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) = -0.101645042814 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9971 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 -0.000123785 0.000067022 0.000010585 2 6 0.000123651 0.000043833 -0.000034815 3 6 -0.000016184 -0.000114750 0.000018276 4 6 -0.000076361 0.000093395 0.000001710 5 6 0.000112639 0.000035235 -0.000024632 6 6 -0.000014278 -0.000119849 0.000025472 7 1 0.000024703 -0.000007392 -0.000001009 8 1 -0.000021321 -0.000016021 0.000003213 9 1 -0.000023544 0.000001201 -0.000002764 10 1 0.000006099 0.000022378 -0.000004629 11 6 0.000006978 -0.000007683 -0.000000358 12 1 0.000008066 0.000003577 0.000033620 13 1 -0.000015696 -0.000008040 -0.000026118 14 16 0.000026340 -0.000056974 0.000016374 15 8 -0.000019166 0.000009516 -0.000006617 16 8 -0.000000783 0.000013591 -0.000012967 17 6 -0.000018379 0.000057570 0.000047328 18 1 0.000008740 0.000011458 -0.000003436 19 1 0.000012281 -0.000028066 -0.000039233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123785 RMS 0.000044896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074504 RMS 0.000018211 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -5.12D-07 DEPred=-4.55D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.03D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00876 0.01293 0.01450 0.02125 Eigenvalues --- 0.02149 0.02156 0.02157 0.02163 0.02293 Eigenvalues --- 0.03115 0.04097 0.04921 0.05973 0.06385 Eigenvalues --- 0.06852 0.07539 0.08035 0.08739 0.09726 Eigenvalues --- 0.10271 0.13542 0.16001 0.16003 0.16009 Eigenvalues --- 0.16627 0.21407 0.22004 0.22493 0.23431 Eigenvalues --- 0.24348 0.24974 0.25889 0.29386 0.33427 Eigenvalues --- 0.33722 0.33725 0.33755 0.33957 0.35607 Eigenvalues --- 0.36771 0.37251 0.37888 0.39630 0.40080 Eigenvalues --- 0.41643 0.42762 0.45753 0.46818 0.50939 Eigenvalues --- 0.56052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.75326131D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19670 -0.13715 -0.09519 0.03292 0.00272 Iteration 1 RMS(Cart)= 0.00052418 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64958 0.00007 0.00012 0.00021 0.00033 2.64991 R2 2.63809 -0.00006 -0.00014 -0.00016 -0.00029 2.63779 R3 2.05874 -0.00001 0.00000 -0.00002 -0.00002 2.05872 R4 2.63318 -0.00005 -0.00016 -0.00012 -0.00028 2.63290 R5 2.05681 0.00001 0.00000 0.00003 0.00003 2.05685 R6 2.68142 0.00007 0.00016 0.00019 0.00035 2.68177 R7 2.81674 0.00001 0.00003 0.00003 0.00005 2.81679 R8 2.63318 -0.00006 -0.00014 -0.00015 -0.00029 2.63289 R9 2.81678 -0.00002 -0.00007 0.00001 -0.00006 2.81672 R10 2.64963 0.00006 0.00011 0.00018 0.00029 2.64991 R11 2.05678 0.00001 0.00001 0.00004 0.00005 2.05684 R12 2.05872 0.00000 0.00000 -0.00001 -0.00001 2.05871 R13 2.09736 0.00002 0.00009 0.00008 0.00018 2.09754 R14 2.09740 0.00002 -0.00010 0.00005 -0.00005 2.09735 R15 3.36277 0.00000 0.00003 0.00002 0.00005 3.36282 R16 2.73338 -0.00001 0.00001 0.00001 0.00001 2.73340 R17 2.73336 0.00001 -0.00004 0.00010 0.00006 2.73342 R18 3.36294 -0.00002 -0.00011 -0.00010 -0.00021 3.36274 R19 2.09747 0.00000 -0.00002 0.00002 0.00000 2.09747 R20 2.09726 0.00005 -0.00001 0.00010 0.00010 2.09735 A1 2.10260 0.00000 -0.00002 -0.00001 -0.00003 2.10257 A2 2.08672 -0.00002 -0.00007 -0.00015 -0.00022 2.08650 A3 2.09387 0.00003 0.00009 0.00016 0.00025 2.09412 A4 2.08389 0.00000 0.00002 0.00000 0.00002 2.08391 A5 2.09809 -0.00003 -0.00009 -0.00017 -0.00026 2.09783 A6 2.10120 0.00003 0.00007 0.00017 0.00024 2.10144 A7 2.09669 0.00000 0.00001 0.00000 0.00001 2.09671 A8 2.17182 0.00002 0.00006 0.00006 0.00011 2.17193 A9 2.01467 -0.00002 -0.00007 -0.00006 -0.00012 2.01455 A10 2.09675 0.00000 -0.00006 -0.00002 -0.00007 2.09668 A11 2.01460 -0.00001 -0.00003 -0.00001 -0.00003 2.01457 A12 2.17183 0.00001 0.00008 0.00003 0.00011 2.17194 A13 2.08386 0.00001 0.00005 0.00002 0.00007 2.08393 A14 2.10128 0.00002 0.00005 0.00013 0.00017 2.10146 A15 2.09804 -0.00002 -0.00009 -0.00015 -0.00025 2.09780 A16 2.10258 0.00000 -0.00001 0.00000 -0.00001 2.10257 A17 2.09390 0.00002 0.00009 0.00015 0.00024 2.09414 A18 2.08671 -0.00002 -0.00008 -0.00015 -0.00023 2.08648 A19 1.94746 -0.00001 0.00002 -0.00016 -0.00014 1.94732 A20 1.94746 -0.00001 0.00019 -0.00015 0.00003 1.94749 A21 1.83699 0.00001 0.00002 -0.00001 0.00003 1.83702 A22 1.81638 0.00002 -0.00017 0.00023 0.00005 1.81643 A23 1.95962 -0.00001 -0.00009 -0.00004 -0.00012 1.95949 A24 1.95935 0.00000 0.00004 0.00012 0.00015 1.95950 A25 1.90866 0.00000 0.00006 0.00000 0.00005 1.90871 A26 1.72158 0.00000 -0.00002 0.00004 0.00003 1.72162 A27 2.07462 0.00000 -0.00003 -0.00003 -0.00006 2.07456 A28 1.90863 0.00001 0.00005 0.00013 0.00018 1.90881 A29 1.90854 0.00001 -0.00002 0.00005 0.00002 1.90856 A30 1.83693 0.00001 0.00004 0.00004 0.00010 1.83703 A31 1.94725 0.00000 -0.00008 0.00015 0.00007 1.94732 A32 1.94736 0.00000 0.00016 -0.00018 -0.00003 1.94733 A33 1.95953 -0.00001 0.00003 -0.00008 -0.00005 1.95948 A34 1.95946 -0.00001 0.00000 0.00004 0.00004 1.95950 A35 1.81671 0.00001 -0.00015 0.00002 -0.00013 1.81659 A36 3.98328 0.00000 0.00003 -0.00003 -0.00001 3.98327 A37 2.20818 -0.00002 -0.00001 -0.00028 -0.00029 2.20789 D1 -0.00014 0.00000 0.00008 0.00000 0.00008 -0.00006 D2 3.14140 0.00000 -0.00002 0.00018 0.00016 3.14156 D3 3.14146 0.00000 0.00026 -0.00024 0.00002 3.14148 D4 -0.00019 0.00000 0.00016 -0.00007 0.00010 -0.00009 D5 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D6 -3.14157 0.00000 0.00013 -0.00027 -0.00014 3.14148 D7 -3.14156 0.00000 -0.00019 0.00015 -0.00003 -3.14159 D8 0.00002 0.00000 -0.00006 -0.00003 -0.00008 -0.00006 D9 0.00010 0.00000 -0.00005 0.00007 0.00001 0.00012 D10 -3.14149 0.00000 0.00014 -0.00016 -0.00003 -3.14152 D11 -3.14144 0.00000 0.00005 -0.00011 -0.00006 -3.14150 D12 0.00015 0.00000 0.00024 -0.00034 -0.00010 0.00005 D13 0.00003 0.00000 -0.00006 -0.00005 -0.00010 -0.00007 D14 3.14148 0.00000 0.00007 -0.00002 0.00005 3.14153 D15 -3.14156 0.00000 -0.00023 0.00016 -0.00007 3.14156 D16 -0.00011 0.00000 -0.00010 0.00019 0.00009 -0.00002 D17 -3.14091 0.00000 -0.00069 0.00010 -0.00059 -3.14150 D18 -1.01129 -0.00001 -0.00067 0.00011 -0.00056 -1.01185 D19 1.01268 0.00000 -0.00081 0.00012 -0.00069 1.01199 D20 0.00068 0.00000 -0.00051 -0.00012 -0.00063 0.00005 D21 2.13031 -0.00001 -0.00049 -0.00011 -0.00060 2.12971 D22 -2.12891 0.00000 -0.00063 -0.00009 -0.00073 -2.12964 D23 -0.00013 0.00000 0.00013 -0.00004 0.00009 -0.00003 D24 3.14134 0.00000 -0.00003 0.00031 0.00028 -3.14156 D25 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14154 D26 -0.00009 0.00000 -0.00017 0.00028 0.00011 0.00002 D27 -2.13040 0.00001 0.00074 -0.00002 0.00072 -2.12968 D28 2.12904 0.00000 0.00082 -0.00011 0.00072 2.12976 D29 -0.00052 0.00000 0.00066 -0.00016 0.00050 -0.00001 D30 1.01104 0.00001 0.00087 0.00001 0.00088 1.01192 D31 -1.01270 0.00000 0.00095 -0.00008 0.00088 -1.01182 D32 3.14093 0.00000 0.00079 -0.00013 0.00067 3.14159 D33 0.00009 0.00000 -0.00011 0.00011 0.00000 0.00010 D34 -3.14148 0.00000 -0.00024 0.00029 0.00005 -3.14143 D35 -3.14138 0.00000 0.00006 -0.00024 -0.00018 -3.14156 D36 0.00023 0.00000 -0.00007 -0.00006 -0.00014 0.00009 D37 1.99255 0.00000 -0.00086 0.00014 -0.00071 1.99184 D38 0.00080 0.00000 -0.00084 0.00007 -0.00077 0.00004 D39 -2.16864 0.00000 -0.00086 -0.00008 -0.00094 -2.16958 D40 2.12279 -0.00001 -0.00084 -0.00015 -0.00099 2.12180 D41 -0.12929 0.00001 -0.00112 0.00026 -0.00085 -0.13014 D42 -2.12104 0.00001 -0.00110 0.00019 -0.00091 -2.12194 D43 -0.00086 0.00000 0.00079 0.00002 0.00081 -0.00005 D44 -2.12251 0.00000 0.00085 -0.00015 0.00070 -2.12181 D45 2.12088 0.00001 0.00101 -0.00015 0.00086 2.12174 D46 1.99124 -0.00001 0.00076 -0.00011 0.00065 1.99189 D47 -0.13042 -0.00001 0.00082 -0.00028 0.00054 -0.12988 D48 -2.17021 -0.00001 0.00099 -0.00028 0.00070 -2.16951 D49 -1.99270 0.00001 0.00074 -0.00001 0.00073 -1.99197 D50 2.16883 0.00000 0.00080 -0.00018 0.00062 2.16945 D51 0.12904 0.00001 0.00097 -0.00018 0.00078 0.12982 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002243 0.001800 NO RMS Displacement 0.000524 0.001200 YES Predicted change in Energy=-1.062243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.538516 0.112562 0.488299 2 6 0 -3.168351 -0.067500 0.250413 3 6 0 -2.395134 1.019867 -0.150803 4 6 0 -2.992478 2.296514 -0.315969 5 6 0 -4.354518 2.467491 -0.077637 6 6 0 -5.126088 1.368257 0.325769 7 1 0 -5.145406 -0.736040 0.802005 8 1 0 -2.714754 -1.048584 0.378540 9 1 0 -4.817273 3.444647 -0.202963 10 1 0 -6.191347 1.499227 0.512629 11 6 0 -2.069131 3.384084 -0.747653 12 1 0 -2.062406 4.225190 -0.023411 13 1 0 -2.402624 3.849336 -1.698515 14 16 0 -0.473354 2.611102 -0.898353 15 8 0 0.420572 3.158465 0.098396 16 8 0 -0.063773 2.623144 -2.285563 17 6 0 -0.933011 0.956035 -0.433565 18 1 0 -0.362635 0.592514 0.446478 19 1 0 -0.703014 0.216624 -1.228668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402272 0.000000 3 C 2.413657 1.393272 0.000000 4 C 2.794052 2.437270 1.419129 0.000000 5 C 2.428956 2.817941 2.437243 1.393265 0.000000 6 C 1.395860 2.428953 2.794030 2.413666 1.402274 7 H 1.089428 2.158691 3.399272 3.883472 3.414951 8 H 2.164814 1.088436 2.158901 3.427705 3.906368 9 H 3.414431 3.906363 3.427687 2.158902 1.088431 10 H 2.157609 3.414952 3.883447 3.399265 2.158678 11 C 4.281156 3.757373 2.460087 1.490546 2.551873 12 H 4.827698 4.441315 3.225062 2.161113 2.888982 13 H 4.827802 4.441426 3.225115 2.161161 2.889054 14 S 4.969009 3.969582 2.604630 2.604635 3.969589 15 O 5.832847 4.828077 3.544559 3.544512 4.828034 16 O 5.832723 4.827955 3.544424 3.544474 4.828008 17 C 3.815881 2.551900 1.490581 2.460105 3.757378 18 H 4.203581 2.888963 2.161118 3.225061 4.441325 19 H 4.203556 2.888995 2.161079 3.224997 4.441256 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414446 2.486981 0.000000 9 H 2.164791 4.312283 4.994783 0.000000 10 H 1.089425 2.484784 4.312310 2.486928 0.000000 11 C 3.815859 5.370320 4.618840 2.802256 4.704642 12 H 4.203586 5.899153 5.329147 2.868933 4.976581 13 H 4.203658 5.899249 5.329279 2.868968 4.976604 14 S 4.969011 5.993551 4.477459 4.477499 5.993545 15 O 5.832836 6.829521 5.254333 5.254307 6.829504 16 O 5.832738 6.829363 5.254211 5.254318 6.829365 17 C 4.281169 4.704681 2.802253 4.618859 5.370329 18 H 4.827715 4.976581 2.868847 5.329188 5.899185 19 H 4.827641 4.976550 2.868966 5.329102 5.899066 11 12 13 14 15 11 C 0.000000 12 H 1.109969 0.000000 13 H 1.109872 1.750139 0.000000 14 S 1.779527 2.428146 2.428079 0.000000 15 O 2.639191 2.705166 3.417109 1.446451 0.000000 16 O 2.639253 3.417370 2.705253 1.446462 2.490868 17 C 2.699045 3.482977 3.482966 1.779483 2.639293 18 H 3.482950 4.038112 4.401073 2.428071 2.705305 19 H 3.482880 4.401044 4.038072 2.428039 3.417304 16 17 18 19 16 O 0.000000 17 C 2.639076 0.000000 18 H 3.417137 1.109934 0.000000 19 H 2.704995 1.109872 1.750218 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 3.112277 -0.697940 -0.000042 2 6 0 1.903644 -1.408976 -0.000118 3 6 0 0.698648 -0.709554 -0.000021 4 6 0 0.698643 0.709575 0.000007 5 6 0 1.903650 1.408965 0.000027 6 6 0 3.112281 0.697920 0.000062 7 1 0 4.055898 -1.242397 -0.000010 8 1 0 1.908797 -2.497400 -0.000227 9 1 0 1.908848 2.497384 0.000080 10 1 0 4.055891 1.242387 0.000229 11 6 0 -0.647530 1.349531 0.000029 12 1 0 -0.781140 2.019083 -0.875116 13 1 0 -0.781262 2.019095 0.875023 14 16 0 -1.807473 -0.000007 -0.000011 15 8 0 -2.543151 0.000141 -1.245402 16 8 0 -2.543026 -0.000150 1.245466 17 6 0 -0.647563 -1.349514 0.000009 18 1 0 -0.781186 -2.019029 -0.875118 19 1 0 -0.781162 -2.018977 0.875100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275123 0.6758357 0.5999834 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 340.9532221940 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000039 -0.000001 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) = -0.101645171810 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9971 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 -0.000037878 0.000021258 -0.000000011 2 6 0.000038683 0.000007843 -0.000011991 3 6 0.000010491 -0.000021737 0.000009079 4 6 -0.000018436 0.000008395 -0.000004305 5 6 0.000021169 0.000020602 -0.000014262 6 6 -0.000004422 -0.000039991 0.000008061 7 1 0.000012659 -0.000003142 0.000000382 8 1 -0.000012368 -0.000000944 0.000001468 9 1 -0.000007625 -0.000004101 0.000003600 10 1 0.000004313 0.000010208 0.000000942 11 6 0.000014860 0.000009700 0.000034688 12 1 0.000009946 -0.000018349 0.000001372 13 1 -0.000008816 -0.000006433 -0.000030766 14 16 0.000018042 0.000017737 -0.000030755 15 8 -0.000012071 -0.000011547 0.000000751 16 8 -0.000009252 0.000005992 0.000014325 17 6 -0.000024059 0.000009987 0.000042001 18 1 0.000000138 0.000006988 0.000004607 19 1 0.000004627 -0.000012466 -0.000029188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042001 RMS 0.000017135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030174 RMS 0.000007873 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -1.29D-07 DEPred=-1.06D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.06D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00126 0.00869 0.01294 0.01461 0.02119 Eigenvalues --- 0.02152 0.02156 0.02157 0.02166 0.02383 Eigenvalues --- 0.03210 0.04135 0.05122 0.05878 0.06456 Eigenvalues --- 0.06844 0.07639 0.08048 0.08750 0.09694 Eigenvalues --- 0.10258 0.10861 0.15987 0.16001 0.16008 Eigenvalues --- 0.16893 0.21789 0.22008 0.22527 0.22785 Eigenvalues --- 0.24411 0.24982 0.25901 0.29499 0.33216 Eigenvalues --- 0.33722 0.33732 0.33741 0.33988 0.35004 Eigenvalues --- 0.36862 0.37297 0.37915 0.38865 0.40099 Eigenvalues --- 0.41653 0.42827 0.45769 0.46890 0.51004 Eigenvalues --- 0.56212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.51821213D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15152 -0.10264 -0.08006 0.02376 0.00741 Iteration 1 RMS(Cart)= 0.00012117 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64991 0.00002 0.00007 0.00003 0.00010 2.65001 R2 2.63779 -0.00002 -0.00004 -0.00006 -0.00010 2.63769 R3 2.05872 0.00000 0.00000 -0.00002 -0.00002 2.05870 R4 2.63290 -0.00001 -0.00004 -0.00005 -0.00009 2.63281 R5 2.05685 0.00000 0.00001 -0.00002 -0.00001 2.05684 R6 2.68177 0.00001 0.00006 0.00003 0.00009 2.68186 R7 2.81679 -0.00001 -0.00001 -0.00002 -0.00004 2.81675 R8 2.63289 -0.00001 -0.00004 -0.00003 -0.00006 2.63283 R9 2.81672 0.00000 -0.00002 0.00000 -0.00002 2.81671 R10 2.64991 0.00002 0.00006 0.00003 0.00009 2.65000 R11 2.05684 0.00000 0.00001 -0.00001 0.00001 2.05684 R12 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R13 2.09754 -0.00001 0.00003 -0.00003 0.00000 2.09754 R14 2.09735 0.00003 0.00000 0.00006 0.00006 2.09742 R15 3.36282 -0.00001 0.00000 -0.00004 -0.00004 3.36278 R16 2.73340 -0.00001 0.00001 -0.00004 -0.00002 2.73337 R17 2.73342 -0.00002 0.00001 -0.00004 -0.00004 2.73338 R18 3.36274 0.00001 -0.00002 0.00003 0.00001 3.36274 R19 2.09747 0.00000 0.00000 0.00001 0.00001 2.09748 R20 2.09735 0.00003 0.00003 0.00007 0.00010 2.09746 A1 2.10257 0.00000 -0.00001 0.00001 -0.00001 2.10256 A2 2.08650 -0.00001 -0.00005 -0.00007 -0.00012 2.08638 A3 2.09412 0.00001 0.00006 0.00007 0.00013 2.09425 A4 2.08391 0.00000 0.00000 0.00001 0.00001 2.08392 A5 2.09783 -0.00001 -0.00006 -0.00007 -0.00013 2.09770 A6 2.10144 0.00001 0.00005 0.00006 0.00012 2.10156 A7 2.09671 0.00000 0.00001 -0.00001 0.00000 2.09671 A8 2.17193 0.00000 0.00002 0.00002 0.00004 2.17196 A9 2.01455 0.00000 -0.00003 -0.00001 -0.00004 2.01451 A10 2.09668 0.00000 -0.00002 0.00000 -0.00002 2.09666 A11 2.01457 -0.00001 0.00000 -0.00002 -0.00002 2.01455 A12 2.17194 0.00000 0.00002 0.00002 0.00004 2.17198 A13 2.08393 0.00000 0.00002 -0.00001 0.00001 2.08394 A14 2.10146 0.00001 0.00003 0.00006 0.00009 2.10155 A15 2.09780 -0.00001 -0.00005 -0.00006 -0.00010 2.09769 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09414 0.00001 0.00005 0.00006 0.00011 2.09425 A18 2.08648 -0.00001 -0.00005 -0.00006 -0.00011 2.08637 A19 1.94732 0.00000 0.00003 0.00002 0.00005 1.94736 A20 1.94749 -0.00001 0.00000 -0.00007 -0.00008 1.94741 A21 1.83702 0.00001 0.00001 0.00003 0.00004 1.83706 A22 1.81643 0.00001 0.00003 0.00012 0.00015 1.81658 A23 1.95949 -0.00001 -0.00005 -0.00006 -0.00011 1.95939 A24 1.95950 -0.00001 -0.00002 -0.00004 -0.00006 1.95944 A25 1.90871 0.00000 0.00000 -0.00002 -0.00002 1.90869 A26 1.72162 -0.00001 -0.00001 -0.00002 -0.00003 1.72159 A27 2.07456 0.00001 0.00001 0.00002 0.00004 2.07460 A28 1.90881 -0.00001 0.00000 -0.00010 -0.00009 1.90872 A29 1.90856 0.00001 0.00004 0.00005 0.00009 1.90865 A30 1.83703 0.00001 0.00003 0.00002 0.00005 1.83707 A31 1.94732 0.00000 -0.00002 0.00003 0.00001 1.94733 A32 1.94733 0.00000 0.00004 -0.00003 0.00001 1.94734 A33 1.95948 0.00000 -0.00002 -0.00002 -0.00003 1.95945 A34 1.95950 -0.00001 -0.00003 -0.00007 -0.00010 1.95940 A35 1.81659 0.00001 -0.00001 0.00006 0.00006 1.81664 A36 3.98327 0.00001 0.00001 0.00000 0.00002 3.98329 A37 2.20789 0.00001 -0.00007 0.00008 0.00002 2.20790 D1 -0.00006 0.00000 0.00003 0.00005 0.00008 0.00002 D2 3.14156 0.00000 0.00008 -0.00006 0.00002 3.14158 D3 3.14148 0.00000 0.00003 0.00013 0.00015 -3.14155 D4 -0.00009 0.00000 0.00008 0.00002 0.00010 0.00001 D5 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00002 D6 3.14148 0.00000 0.00000 0.00009 0.00010 3.14158 D7 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D8 -0.00006 0.00000 0.00001 0.00002 0.00002 -0.00004 D9 0.00012 0.00000 -0.00003 -0.00009 -0.00011 0.00001 D10 -3.14152 0.00000 0.00003 -0.00007 -0.00004 -3.14155 D11 -3.14150 0.00000 -0.00008 0.00002 -0.00006 -3.14156 D12 0.00005 0.00000 -0.00002 0.00004 0.00002 0.00007 D13 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D14 3.14153 0.00000 0.00006 -0.00004 0.00002 3.14155 D15 3.14156 0.00000 -0.00005 0.00003 -0.00002 3.14153 D16 -0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00007 D17 -3.14150 0.00000 -0.00040 0.00020 -0.00020 3.14148 D18 -1.01185 0.00000 -0.00041 0.00020 -0.00021 -1.01205 D19 1.01199 0.00000 -0.00041 0.00028 -0.00012 1.01187 D20 0.00005 0.00000 -0.00034 0.00021 -0.00013 -0.00008 D21 2.12971 0.00000 -0.00036 0.00022 -0.00014 2.12957 D22 -2.12964 0.00000 -0.00035 0.00030 -0.00005 -2.12969 D23 -0.00003 0.00000 0.00002 0.00005 0.00007 0.00003 D24 -3.14156 0.00000 0.00006 -0.00010 -0.00004 3.14159 D25 3.14154 0.00000 -0.00004 0.00013 0.00009 -3.14155 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -2.12968 0.00001 0.00037 -0.00010 0.00027 -2.12941 D28 2.12976 0.00000 0.00031 -0.00021 0.00010 2.12986 D29 -0.00001 0.00000 0.00034 -0.00014 0.00019 0.00018 D30 1.01192 0.00001 0.00043 -0.00018 0.00025 1.01217 D31 -1.01182 0.00000 0.00037 -0.00029 0.00008 -1.01174 D32 3.14159 0.00000 0.00039 -0.00022 0.00017 -3.14142 D33 0.00010 0.00000 -0.00002 -0.00009 -0.00010 -0.00001 D34 -3.14143 0.00000 -0.00003 -0.00014 -0.00017 3.14158 D35 -3.14156 0.00000 -0.00006 0.00006 0.00000 -3.14156 D36 0.00009 0.00000 -0.00007 0.00001 -0.00006 0.00003 D37 1.99184 0.00000 -0.00043 0.00027 -0.00016 1.99168 D38 0.00004 0.00000 -0.00047 0.00023 -0.00024 -0.00020 D39 -2.16958 0.00000 -0.00041 0.00028 -0.00014 -2.16972 D40 2.12180 0.00000 -0.00046 0.00024 -0.00021 2.12159 D41 -0.13014 0.00001 -0.00042 0.00036 -0.00005 -0.13020 D42 -2.12194 0.00000 -0.00046 0.00033 -0.00013 -2.12208 D43 -0.00005 0.00000 0.00047 -0.00026 0.00021 0.00017 D44 -2.12181 0.00000 0.00048 -0.00029 0.00019 -2.12162 D45 2.12174 0.00000 0.00052 -0.00032 0.00020 2.12195 D46 1.99189 0.00000 0.00041 -0.00023 0.00017 1.99206 D47 -0.12988 0.00000 0.00042 -0.00027 0.00015 -0.12973 D48 -2.16951 0.00000 0.00046 -0.00030 0.00016 -2.16934 D49 -1.99197 0.00001 0.00046 -0.00024 0.00022 -1.99175 D50 2.16945 0.00000 0.00047 -0.00028 0.00020 2.16965 D51 0.12982 0.00000 0.00052 -0.00030 0.00021 0.13003 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-2.143080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4191 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.11 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4465 -DE/DX = 0.0 ! ! R17 R(14,16) 1.4465 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4683 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5475 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9842 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3995 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1969 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4036 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1326 -DE/DX = 0.0 ! ! A8 A(2,3,17) 124.4422 -DE/DX = 0.0 ! ! A9 A(4,3,17) 115.4252 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1308 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4261 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4431 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4047 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1949 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4684 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9853 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5463 -DE/DX = 0.0 ! ! A19 A(4,11,12) 111.5732 -DE/DX = 0.0 ! ! A20 A(4,11,13) 111.583 -DE/DX = 0.0 ! ! A21 A(4,11,14) 105.2535 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0739 -DE/DX = 0.0 ! ! A23 A(12,11,14) 112.2706 -DE/DX = 0.0 ! ! A24 A(13,11,14) 112.2709 -DE/DX = 0.0 ! ! A25 A(11,14,16) 109.3612 -DE/DX = 0.0 ! ! A26 A(11,14,17) 98.6413 -DE/DX = 0.0 ! ! A27 A(15,14,16) 118.8635 -DE/DX = 0.0 ! ! A28 A(15,14,17) 109.3666 -DE/DX = 0.0 ! ! A29 A(16,14,17) 109.3525 -DE/DX = 0.0 ! ! A30 A(3,17,14) 105.2539 -DE/DX = 0.0 ! ! A31 A(3,17,18) 111.5732 -DE/DX = 0.0 ! ! A32 A(3,17,19) 111.5739 -DE/DX = 0.0 ! ! A33 A(14,17,18) 112.2699 -DE/DX = 0.0 ! ! A34 A(14,17,19) 112.271 -DE/DX = 0.0 ! ! A35 A(18,17,19) 104.0828 -DE/DX = 0.0 ! ! A36 L(11,14,15,16,-1) 228.2247 -DE/DX = 0.0 ! ! A37 L(11,14,15,16,-2) 126.5027 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0032 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9983 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0065 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.005 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0031 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9934 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0002 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0033 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0068 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -179.9956 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9947 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 0.0029 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0043 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9964 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 179.9979 -DE/DX = 0.0 ! ! D16 D(17,3,4,11) -0.0014 -DE/DX = 0.0 ! ! D17 D(2,3,17,14) 180.005 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -57.9745 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 57.9828 -DE/DX = 0.0 ! ! D20 D(4,3,17,14) 0.0028 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 122.0232 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -122.0195 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.002 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.0019 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0028 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 0.0012 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -122.0218 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 122.0263 -DE/DX = 0.0 ! ! D29 D(3,4,11,14) -0.0007 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 57.9789 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -57.973 -DE/DX = 0.0 ! ! D32 D(5,4,11,14) -180.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0057 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 180.0092 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9983 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0053 -DE/DX = 0.0 ! ! D37 D(4,11,14,16) 114.124 -DE/DX = 0.0 ! ! D38 D(4,11,14,17) 0.0021 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -124.3077 -DE/DX = 0.0 ! ! D40 D(12,11,14,17) 121.5704 -DE/DX = 0.0 ! ! D41 D(13,11,14,16) -7.4565 -DE/DX = 0.0 ! ! D42 D(13,11,14,17) -121.5784 -DE/DX = 0.0 ! ! D43 D(11,14,17,3) -0.0028 -DE/DX = 0.0 ! ! D44 D(11,14,17,18) -121.5709 -DE/DX = 0.0 ! ! D45 D(11,14,17,19) 121.5669 -DE/DX = 0.0 ! ! D46 D(15,14,17,3) 114.1267 -DE/DX = 0.0 ! ! D47 D(15,14,17,18) -7.4414 -DE/DX = 0.0 ! ! D48 D(15,14,17,19) -124.3036 -DE/DX = 0.0 ! ! D49 D(16,14,17,3) -114.1314 -DE/DX = 0.0 ! ! D50 D(16,14,17,18) 124.3005 -DE/DX = 0.0 ! ! D51 D(16,14,17,19) 7.4382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.538516 0.112562 0.488299 2 6 0 -3.168351 -0.067500 0.250413 3 6 0 -2.395134 1.019867 -0.150803 4 6 0 -2.992478 2.296514 -0.315969 5 6 0 -4.354518 2.467491 -0.077637 6 6 0 -5.126088 1.368257 0.325769 7 1 0 -5.145406 -0.736040 0.802005 8 1 0 -2.714754 -1.048584 0.378540 9 1 0 -4.817273 3.444647 -0.202963 10 1 0 -6.191347 1.499227 0.512629 11 6 0 -2.069131 3.384084 -0.747653 12 1 0 -2.062406 4.225190 -0.023411 13 1 0 -2.402624 3.849336 -1.698515 14 16 0 -0.473354 2.611102 -0.898353 15 8 0 0.420572 3.158465 0.098396 16 8 0 -0.063773 2.623144 -2.285563 17 6 0 -0.933011 0.956035 -0.433565 18 1 0 -0.362635 0.592514 0.446478 19 1 0 -0.703014 0.216624 -1.228668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402272 0.000000 3 C 2.413657 1.393272 0.000000 4 C 2.794052 2.437270 1.419129 0.000000 5 C 2.428956 2.817941 2.437243 1.393265 0.000000 6 C 1.395860 2.428953 2.794030 2.413666 1.402274 7 H 1.089428 2.158691 3.399272 3.883472 3.414951 8 H 2.164814 1.088436 2.158901 3.427705 3.906368 9 H 3.414431 3.906363 3.427687 2.158902 1.088431 10 H 2.157609 3.414952 3.883447 3.399265 2.158678 11 C 4.281156 3.757373 2.460087 1.490546 2.551873 12 H 4.827698 4.441315 3.225062 2.161113 2.888982 13 H 4.827802 4.441426 3.225115 2.161161 2.889054 14 S 4.969009 3.969582 2.604630 2.604635 3.969589 15 O 5.832847 4.828077 3.544559 3.544512 4.828034 16 O 5.832723 4.827955 3.544424 3.544474 4.828008 17 C 3.815881 2.551900 1.490581 2.460105 3.757378 18 H 4.203581 2.888963 2.161118 3.225061 4.441325 19 H 4.203556 2.888995 2.161079 3.224997 4.441256 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414446 2.486981 0.000000 9 H 2.164791 4.312283 4.994783 0.000000 10 H 1.089425 2.484784 4.312310 2.486928 0.000000 11 C 3.815859 5.370320 4.618840 2.802256 4.704642 12 H 4.203586 5.899153 5.329147 2.868933 4.976581 13 H 4.203658 5.899249 5.329279 2.868968 4.976604 14 S 4.969011 5.993551 4.477459 4.477499 5.993545 15 O 5.832836 6.829521 5.254333 5.254307 6.829504 16 O 5.832738 6.829363 5.254211 5.254318 6.829365 17 C 4.281169 4.704681 2.802253 4.618859 5.370329 18 H 4.827715 4.976581 2.868847 5.329188 5.899185 19 H 4.827641 4.976550 2.868966 5.329102 5.899066 11 12 13 14 15 11 C 0.000000 12 H 1.109969 0.000000 13 H 1.109872 1.750139 0.000000 14 S 1.779527 2.428146 2.428079 0.000000 15 O 2.639191 2.705166 3.417109 1.446451 0.000000 16 O 2.639253 3.417370 2.705253 1.446462 2.490868 17 C 2.699045 3.482977 3.482966 1.779483 2.639293 18 H 3.482950 4.038112 4.401073 2.428071 2.705305 19 H 3.482880 4.401044 4.038072 2.428039 3.417304 16 17 18 19 16 O 0.000000 17 C 2.639076 0.000000 18 H 3.417137 1.109934 0.000000 19 H 2.704995 1.109872 1.750218 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 3.112277 -0.697940 -0.000042 2 6 0 1.903644 -1.408976 -0.000118 3 6 0 0.698648 -0.709554 -0.000021 4 6 0 0.698643 0.709575 0.000007 5 6 0 1.903650 1.408965 0.000027 6 6 0 3.112281 0.697920 0.000062 7 1 0 4.055898 -1.242397 -0.000010 8 1 0 1.908797 -2.497400 -0.000227 9 1 0 1.908848 2.497384 0.000080 10 1 0 4.055891 1.242387 0.000229 11 6 0 -0.647530 1.349531 0.000029 12 1 0 -0.781140 2.019083 -0.875116 13 1 0 -0.781262 2.019095 0.875023 14 16 0 -1.807473 -0.000007 -0.000011 15 8 0 -2.543151 0.000141 -1.245402 16 8 0 -2.543026 -0.000150 1.245466 17 6 0 -0.647563 -1.349514 0.000009 18 1 0 -0.781186 -2.019029 -0.875118 19 1 0 -0.781162 -2.018977 0.875100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275123 0.6758357 0.5999834 ********************************************************************** 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 -- -1.17792 -1.11935 -1.04468 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91465 -0.89281 -0.79313 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53415 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42111 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12245 0.13357 0.13875 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16475 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19785 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137214 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957003 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956981 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169635 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137209 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.848852 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797116 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772865 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772883 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 3.555562 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924187 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924206 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772876 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772870 Mulliken charges: 1 1 C -0.137214 2 C -0.169625 3 C 0.042997 4 C 0.043019 5 C -0.169635 6 C -0.137209 7 H 0.151148 8 H 0.157526 9 H 0.157525 10 H 0.151147 11 C -0.797116 12 H 0.227135 13 H 0.227117 14 S 2.444438 15 O -0.924187 16 O -0.924206 17 C -0.797114 18 H 0.227124 19 H 0.227130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012098 3 C 0.042997 4 C 0.043019 5 C -0.012110 6 C 0.013938 11 C -0.342865 14 S 2.444438 15 O -0.924187 16 O -0.924206 17 C -0.342860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5832 Y= 0.0001 Z= -0.0007 Tot= 5.5832 N-N= 3.409532221940D+02 E-N=-6.097484498318D+02 KE=-3.445631373270D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|SJ1815|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.5385164698,0.1125624731,0.4882986499|C,-3.1683 509857,-0.0675000152,0.2504127948|C,-2.395133953,1.0198672911,-0.15080 28081|C,-2.9924776286,2.2965144757,-0.3159691836|C,-4.3545175625,2.467 4914994,-0.0776368538|C,-5.1260877962,1.3682572941,0.3257692826|H,-5.1 454061227,-0.7360403962,0.8020047671|H,-2.7147537718,-1.0485842177,0.3 785399426|H,-4.8172730059,3.4446471766,-0.2029632061|H,-6.1913466036,1 .4992272243,0.512628903|C,-2.06913119,3.3840840341,-0.7476530816|H,-2. 062406321,4.2251896638,-0.0234110392|H,-2.4026238305,3.8493363328,-1.6 985153344|S,-0.4733535955,2.6111020499,-0.8983534153|O,0.4205723995,3. 1584648024,0.0983962339|O,-0.0637729111,2.6231444476,-2.2855632797|C,- 0.9330109735,0.9560350857,-0.4335653919|H,-0.3626345164,0.5925139827,0 .4464777987|H,-0.7030135617,0.2166242358,-1.2286676389||Version=EM64W- G09RevD.01|State=1-A|HF=-0.1016452|RMSD=8.746e-009|RMSF=1.713e-005|Dip ole=-1.9461803,-0.8351407,0.583115|PG=C01 [X(C8H8O2S1)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:10:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Exercise 3 TS comp\Cheleotropic SO2 PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5385164698,0.1125624731,0.4882986499 C,0,-3.1683509857,-0.0675000152,0.2504127948 C,0,-2.395133953,1.0198672911,-0.1508028081 C,0,-2.9924776286,2.2965144757,-0.3159691836 C,0,-4.3545175625,2.4674914994,-0.0776368538 C,0,-5.1260877962,1.3682572941,0.3257692826 H,0,-5.1454061227,-0.7360403962,0.8020047671 H,0,-2.7147537718,-1.0485842177,0.3785399426 H,0,-4.8172730059,3.4446471766,-0.2029632061 H,0,-6.1913466036,1.4992272243,0.512628903 C,0,-2.06913119,3.3840840341,-0.7476530816 H,0,-2.062406321,4.2251896638,-0.0234110392 H,0,-2.4026238305,3.8493363328,-1.6985153344 S,0,-0.4733535955,2.6111020499,-0.8983534153 O,0,0.4205723995,3.1584648024,0.0983962339 O,0,-0.0637729111,2.6231444476,-2.2855632797 C,0,-0.9330109735,0.9560350857,-0.4335653919 H,0,-0.3626345164,0.5925139827,0.4464777987 H,0,-0.7030135617,0.2166242358,-1.2286676389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3959 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4191 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.11 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1099 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4465 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.4465 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1099 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4683 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5475 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9842 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3995 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1969 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4036 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1326 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 124.4422 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 115.4252 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1308 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4261 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4431 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4004 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4047 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1949 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4684 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9853 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5463 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 111.5732 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 111.583 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 105.2535 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.0739 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 112.2706 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 112.2709 calculate D2E/DX2 analytically ! ! A25 A(11,14,16) 109.3612 calculate D2E/DX2 analytically ! ! A26 A(11,14,17) 98.6413 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 118.8635 calculate D2E/DX2 analytically ! ! A28 A(15,14,17) 109.3666 calculate D2E/DX2 analytically ! ! A29 A(16,14,17) 109.3525 calculate D2E/DX2 analytically ! ! A30 A(3,17,14) 105.2539 calculate D2E/DX2 analytically ! ! A31 A(3,17,18) 111.5732 calculate D2E/DX2 analytically ! ! A32 A(3,17,19) 111.5739 calculate D2E/DX2 analytically ! ! A33 A(14,17,18) 112.2699 calculate D2E/DX2 analytically ! ! A34 A(14,17,19) 112.271 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 104.0828 calculate D2E/DX2 analytically ! ! A36 L(11,14,15,16,-1) 228.2247 calculate D2E/DX2 analytically ! ! A37 L(11,14,15,16,-2) 126.5027 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0032 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9983 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9935 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.005 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0031 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9934 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0033 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0068 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -179.9956 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9947 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 0.0029 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0043 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9964 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 179.9979 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,11) -0.0014 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,14) -179.995 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,18) -57.9745 calculate D2E/DX2 analytically ! ! D19 D(2,3,17,19) 57.9828 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,14) 0.0028 calculate D2E/DX2 analytically ! ! D21 D(4,3,17,18) 122.0232 calculate D2E/DX2 analytically ! ! D22 D(4,3,17,19) -122.0195 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.002 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9981 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9972 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,9) 0.0012 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,12) -122.0218 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,13) 122.0263 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,14) -0.0007 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,12) 57.9789 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,13) -57.973 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,14) 180.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0057 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.9908 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9983 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0053 calculate D2E/DX2 analytically ! ! D37 D(4,11,14,16) 114.124 calculate D2E/DX2 analytically ! ! D38 D(4,11,14,17) 0.0021 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,16) -124.3077 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,17) 121.5704 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,16) -7.4565 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,17) -121.5784 calculate D2E/DX2 analytically ! ! D43 D(11,14,17,3) -0.0028 calculate D2E/DX2 analytically ! ! D44 D(11,14,17,18) -121.5709 calculate D2E/DX2 analytically ! ! D45 D(11,14,17,19) 121.5669 calculate D2E/DX2 analytically ! ! D46 D(15,14,17,3) 114.1267 calculate D2E/DX2 analytically ! ! D47 D(15,14,17,18) -7.4414 calculate D2E/DX2 analytically ! ! D48 D(15,14,17,19) -124.3036 calculate D2E/DX2 analytically ! ! D49 D(16,14,17,3) -114.1314 calculate D2E/DX2 analytically ! ! D50 D(16,14,17,18) 124.3005 calculate D2E/DX2 analytically ! ! D51 D(16,14,17,19) 7.4382 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 -4.538516 0.112562 0.488299 2 6 0 -3.168351 -0.067500 0.250413 3 6 0 -2.395134 1.019867 -0.150803 4 6 0 -2.992478 2.296514 -0.315969 5 6 0 -4.354518 2.467491 -0.077637 6 6 0 -5.126088 1.368257 0.325769 7 1 0 -5.145406 -0.736040 0.802005 8 1 0 -2.714754 -1.048584 0.378540 9 1 0 -4.817273 3.444647 -0.202963 10 1 0 -6.191347 1.499227 0.512629 11 6 0 -2.069131 3.384084 -0.747653 12 1 0 -2.062406 4.225190 -0.023411 13 1 0 -2.402624 3.849336 -1.698515 14 16 0 -0.473354 2.611102 -0.898353 15 8 0 0.420572 3.158465 0.098396 16 8 0 -0.063773 2.623144 -2.285563 17 6 0 -0.933011 0.956035 -0.433565 18 1 0 -0.362635 0.592514 0.446478 19 1 0 -0.703014 0.216624 -1.228668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402272 0.000000 3 C 2.413657 1.393272 0.000000 4 C 2.794052 2.437270 1.419129 0.000000 5 C 2.428956 2.817941 2.437243 1.393265 0.000000 6 C 1.395860 2.428953 2.794030 2.413666 1.402274 7 H 1.089428 2.158691 3.399272 3.883472 3.414951 8 H 2.164814 1.088436 2.158901 3.427705 3.906368 9 H 3.414431 3.906363 3.427687 2.158902 1.088431 10 H 2.157609 3.414952 3.883447 3.399265 2.158678 11 C 4.281156 3.757373 2.460087 1.490546 2.551873 12 H 4.827698 4.441315 3.225062 2.161113 2.888982 13 H 4.827802 4.441426 3.225115 2.161161 2.889054 14 S 4.969009 3.969582 2.604630 2.604635 3.969589 15 O 5.832847 4.828077 3.544559 3.544512 4.828034 16 O 5.832723 4.827955 3.544424 3.544474 4.828008 17 C 3.815881 2.551900 1.490581 2.460105 3.757378 18 H 4.203581 2.888963 2.161118 3.225061 4.441325 19 H 4.203556 2.888995 2.161079 3.224997 4.441256 6 7 8 9 10 6 C 0.000000 7 H 2.157601 0.000000 8 H 3.414446 2.486981 0.000000 9 H 2.164791 4.312283 4.994783 0.000000 10 H 1.089425 2.484784 4.312310 2.486928 0.000000 11 C 3.815859 5.370320 4.618840 2.802256 4.704642 12 H 4.203586 5.899153 5.329147 2.868933 4.976581 13 H 4.203658 5.899249 5.329279 2.868968 4.976604 14 S 4.969011 5.993551 4.477459 4.477499 5.993545 15 O 5.832836 6.829521 5.254333 5.254307 6.829504 16 O 5.832738 6.829363 5.254211 5.254318 6.829365 17 C 4.281169 4.704681 2.802253 4.618859 5.370329 18 H 4.827715 4.976581 2.868847 5.329188 5.899185 19 H 4.827641 4.976550 2.868966 5.329102 5.899066 11 12 13 14 15 11 C 0.000000 12 H 1.109969 0.000000 13 H 1.109872 1.750139 0.000000 14 S 1.779527 2.428146 2.428079 0.000000 15 O 2.639191 2.705166 3.417109 1.446451 0.000000 16 O 2.639253 3.417370 2.705253 1.446462 2.490868 17 C 2.699045 3.482977 3.482966 1.779483 2.639293 18 H 3.482950 4.038112 4.401073 2.428071 2.705305 19 H 3.482880 4.401044 4.038072 2.428039 3.417304 16 17 18 19 16 O 0.000000 17 C 2.639076 0.000000 18 H 3.417137 1.109934 0.000000 19 H 2.704995 1.109872 1.750218 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 3.112277 -0.697940 -0.000042 2 6 0 1.903644 -1.408976 -0.000118 3 6 0 0.698648 -0.709554 -0.000021 4 6 0 0.698643 0.709575 0.000007 5 6 0 1.903650 1.408965 0.000027 6 6 0 3.112281 0.697920 0.000062 7 1 0 4.055898 -1.242397 -0.000010 8 1 0 1.908797 -2.497400 -0.000227 9 1 0 1.908848 2.497384 0.000080 10 1 0 4.055891 1.242387 0.000229 11 6 0 -0.647530 1.349531 0.000029 12 1 0 -0.781140 2.019083 -0.875116 13 1 0 -0.781262 2.019095 0.875023 14 16 0 -1.807473 -0.000007 -0.000011 15 8 0 -2.543151 0.000141 -1.245402 16 8 0 -2.543026 -0.000150 1.245466 17 6 0 -0.647563 -1.349514 0.000009 18 1 0 -0.781186 -2.019029 -0.875118 19 1 0 -0.781162 -2.018977 0.875100 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275123 0.6758357 0.5999834 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 340.9532221940 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\Cheleotropic SO2 PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.101645171809 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 26 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17792 -1.11935 -1.04468 -1.03176 -0.99817 Alpha occ. eigenvalues -- -0.91465 -0.89281 -0.79313 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53415 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42111 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12245 0.13357 0.13875 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16475 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18792 0.19785 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137214 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169625 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957003 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956981 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169635 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137209 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.848852 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842474 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848853 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797116 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772865 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772883 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 3.555562 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.924187 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924206 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797114 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772876 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 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.772870 Mulliken charges: 1 1 C -0.137214 2 C -0.169625 3 C 0.042997 4 C 0.043019 5 C -0.169635 6 C -0.137209 7 H 0.151148 8 H 0.157526 9 H 0.157525 10 H 0.151147 11 C -0.797116 12 H 0.227135 13 H 0.227117 14 S 2.444438 15 O -0.924187 16 O -0.924206 17 C -0.797114 18 H 0.227124 19 H 0.227130 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012098 3 C 0.042997 4 C 0.043019 5 C -0.012110 6 C 0.013938 11 C -0.342865 14 S 2.444438 15 O -0.924187 16 O -0.924206 17 C -0.342860 APT charges: 1 1 C -0.187383 2 C -0.190019 3 C 0.135079 4 C 0.135111 5 C -0.190042 6 C -0.187358 7 H 0.190323 8 H 0.187807 9 H 0.187805 10 H 0.190321 11 C -1.152614 12 H 0.271854 13 H 0.271852 14 S 3.461475 15 O -1.257613 16 O -1.257610 17 C -1.152607 18 H 0.271846 19 H 0.271857 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002940 2 C -0.002211 3 C 0.135079 4 C 0.135111 5 C -0.002237 6 C 0.002963 11 C -0.608908 14 S 3.461475 15 O -1.257613 16 O -1.257610 17 C -0.608903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5832 Y= 0.0001 Z= -0.0007 Tot= 5.5832 N-N= 3.409532221940D+02 E-N=-6.097484498913D+02 KE=-3.445631371891D+01 Exact polarizability: 112.849 0.000 89.455 0.002 0.000 42.430 Approx polarizability: 83.516 0.000 79.044 0.001 0.000 32.954 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 --- -2.5183 -1.1511 -0.1114 -0.0094 0.3836 1.4710 Low frequencies --- 51.5889 127.8536 230.3812 Diagonal vibrational polarizability: 47.8186468 41.0189306 108.7787706 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 -- 51.5888 127.8536 230.3812 Red. masses -- 5.0452 3.8447 3.5019 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7778 0.0000 12.2116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 8 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 9 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 13 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 14 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 15 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 16 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 17 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 18 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 19 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 4 5 6 A A A Frequencies -- 263.3795 298.7441 299.2880 Red. masses -- 3.2576 10.8264 5.8767 Frc consts -- 0.1331 0.5693 0.3101 IR Inten -- 0.0000 13.1205 20.9284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 2 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 0.00 3 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 4 6 0.00 0.00 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 5 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 6 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.07 -0.16 0.00 7 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 8 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.38 0.04 0.00 9 1 0.00 0.00 -0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 1 0.00 0.00 -0.09 0.23 0.02 0.00 0.14 -0.28 0.00 11 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 12 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 13 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 14 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 15 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 17 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 18 1 0.03 0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 19 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.8909 404.0093 450.0292 Red. masses -- 2.6821 2.5579 6.7346 Frc consts -- 0.1668 0.2460 0.8036 IR Inten -- 7.9650 14.2755 151.1671 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 8 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 12 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 13 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 14 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 15 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 16 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 18 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9458 495.8812 535.1916 Red. masses -- 2.3524 12.6009 6.0899 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0002 151.6049 0.4660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 7 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 8 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 9 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 12 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 14 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 17 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 18 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 19 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 13 14 15 A A A Frequencies -- 586.9531 637.9336 796.5586 Red. masses -- 6.5186 2.5556 1.1838 Frc consts -- 1.3232 0.6128 0.4426 IR Inten -- 22.9799 0.0000 43.6720 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 8 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 9 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 13 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 14 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 16 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 17 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 18 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 19 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 16 17 18 A A A Frequencies -- 797.9082 824.6012 850.0601 Red. masses -- 4.5344 5.8577 6.3765 Frc consts -- 1.7009 2.3467 2.7148 IR Inten -- 38.4281 11.9672 198.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 2 6 0.03 -0.06 0.00 0.05 0.24 0.00 -0.05 0.01 0.00 3 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 5 6 0.03 0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 6 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 7 1 0.01 0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 8 1 0.04 -0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 9 1 0.04 0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 10 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 11 6 0.15 0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 12 1 0.26 0.32 0.02 0.20 -0.13 -0.02 -0.25 -0.27 -0.03 13 1 0.26 0.32 -0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 14 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 15 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 16 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 17 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 18 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 19 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 19 20 21 A A A Frequencies -- 874.5914 885.0874 900.1508 Red. masses -- 1.4871 2.9394 1.8411 Frc consts -- 0.6702 1.3567 0.8789 IR Inten -- 0.0000 11.8287 61.7706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 -0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.00 0.00 -0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 8 1 0.00 0.00 -0.42 -0.26 0.16 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 11 6 0.00 0.00 0.12 0.17 -0.08 0.00 0.00 0.00 0.15 12 1 -0.07 -0.32 -0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 13 1 0.07 0.32 -0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 14 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 17 6 0.00 0.00 -0.12 0.17 0.08 0.00 0.00 0.00 0.15 18 1 0.07 -0.32 0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 19 1 -0.07 0.32 0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 22 23 24 A A A Frequencies -- 913.2187 956.4801 983.6386 Red. masses -- 1.4432 1.4836 1.6449 Frc consts -- 0.7092 0.7997 0.9377 IR Inten -- 0.0000 1.9560 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 8 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 9 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 10 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 -0.16 -0.21 -0.09 0.17 0.09 0.03 0.07 0.02 0.00 13 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 14 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 17 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 0.16 -0.21 0.09 0.17 -0.09 0.03 -0.07 0.02 0.00 19 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.4312 1035.9852 1052.3201 Red. masses -- 15.5973 1.2137 1.1910 Frc consts -- 9.7196 0.7675 0.7770 IR Inten -- 438.2254 93.1456 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 3 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 4 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 5 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 13 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 14 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 15 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 16 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 17 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 18 1 0.11 0.07 -0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 19 1 0.12 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2184 1136.9736 1146.4536 Red. masses -- 3.4472 1.4862 1.5244 Frc consts -- 2.3525 1.1320 1.1805 IR Inten -- 76.9834 16.5778 7.7217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 2 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 3 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 4 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 5 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 6 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 7 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 8 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 11 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 13 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 14 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 18 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 19 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 31 32 33 A A A Frequencies -- 1185.6673 1204.1622 1209.0430 Red. masses -- 6.3981 1.1304 1.1623 Frc consts -- 5.2994 0.9657 1.0010 IR Inten -- 627.8209 130.8973 29.8361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 7 1 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 0.00 8 1 0.00 0.00 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.16 0.00 11 6 0.00 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 12 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 0.19 0.35 0.27 13 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 0.19 0.34 -0.27 14 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 15 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 18 1 0.33 -0.26 0.09 0.18 -0.34 0.26 0.19 -0.35 0.27 19 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 0.19 -0.35 -0.27 34 35 36 A A A Frequencies -- 1219.1977 1232.3970 1246.4752 Red. masses -- 1.1972 1.2286 1.3709 Frc consts -- 1.0485 1.0994 1.2550 IR Inten -- 55.8235 120.6622 290.7405 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 2 6 -0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 3 6 -0.07 -0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 4 6 0.07 -0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 5 6 0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 6 6 -0.02 -0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 7 1 0.15 0.22 0.00 0.25 0.44 0.00 0.21 0.27 0.00 8 1 0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 9 1 -0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 10 1 -0.15 0.22 0.00 0.25 -0.44 0.00 0.21 -0.27 0.00 11 6 0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 12 1 -0.40 0.14 0.18 -0.14 0.16 0.16 0.39 -0.08 -0.14 13 1 -0.39 0.14 -0.18 -0.14 0.16 -0.16 0.39 -0.08 0.14 14 16 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 18 1 0.40 0.14 -0.18 -0.14 -0.16 0.16 0.39 0.09 -0.15 19 1 0.40 0.14 0.18 -0.14 -0.16 -0.16 0.39 0.09 0.14 37 38 39 A A A Frequencies -- 1256.0818 1288.6124 1374.2611 Red. masses -- 1.9400 1.5769 3.9687 Frc consts -- 1.8034 1.5427 4.4161 IR Inten -- 51.8055 0.2341 58.1867 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 2 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 3 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 4 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 5 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 6 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 8 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 9 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 11 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 12 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 13 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 14 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 17 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 18 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 19 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 40 41 42 A A A Frequencies -- 1498.4723 1519.2801 1641.9556 Red. masses -- 5.1529 5.5921 10.3516 Frc consts -- 6.8171 7.6050 16.4431 IR Inten -- 6.2195 78.3706 0.7248 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 0.00 2 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.07 -0.21 0.00 3 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.00 4 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.00 5 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 0.00 6 6 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 0.00 7 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 8 1 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 11 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 12 1 0.05 0.03 0.01 -0.13 0.02 0.02 -0.09 -0.02 0.02 13 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 -0.09 -0.02 -0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 18 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 -0.09 0.02 0.02 19 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 -0.09 0.02 -0.02 43 44 45 A A A Frequencies -- 1659.9576 2657.8982 2659.2040 Red. masses -- 11.3505 1.0841 1.0853 Frc consts -- 18.4272 4.5121 4.5219 IR Inten -- 2.6525 0.3288 325.9059 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 12 1 -0.03 -0.02 -0.03 0.07 -0.33 0.39 -0.07 0.31 -0.36 13 1 -0.03 -0.02 0.03 -0.07 0.33 0.39 0.07 -0.31 -0.36 14 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 0.03 -0.02 0.03 -0.06 -0.31 -0.36 -0.07 -0.33 -0.39 19 1 0.03 -0.02 -0.03 0.06 0.31 -0.36 0.07 0.33 -0.39 46 47 48 A A A Frequencies -- 2740.1863 2745.5417 2747.1848 Red. masses -- 1.0499 1.0532 1.0691 Frc consts -- 4.6446 4.6774 4.7536 IR Inten -- 265.7181 24.0612 4.5180 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 0.04 -0.03 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 -0.06 0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 8 1 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 -0.28 0.00 9 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 0.06 0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 12 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 13 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 18 1 0.06 0.29 0.39 0.06 0.29 0.38 -0.01 -0.05 -0.07 19 1 0.06 0.29 -0.39 0.06 0.29 -0.38 -0.01 -0.05 0.07 49 50 51 A A A Frequencies -- 2753.8208 2758.2847 2767.5408 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8063 4.8660 IR Inten -- 89.0329 331.6481 81.4180 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 2 6 0.00 0.03 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 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 7 1 -0.45 0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 0.00 8 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 13 1 -0.01 0.05 0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 0.01 0.06 0.08 19 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 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 -- 714.038542670.384533007.98507 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52751 0.67584 0.59998 Zero-point vibrational energy 357593.5 (Joules/Mol) 85.46691 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.22 183.95 331.47 378.94 429.83 (Kelvin) 430.61 467.45 581.28 647.49 654.56 713.46 770.02 844.49 917.84 1146.07 1148.01 1186.42 1223.05 1258.34 1273.44 1295.11 1313.92 1376.16 1415.23 1479.68 1490.55 1514.05 1548.44 1635.85 1649.49 1705.91 1732.52 1739.54 1754.15 1773.14 1793.40 1807.22 1854.02 1977.25 2155.96 2185.90 2362.40 2388.31 3824.12 3826.00 3942.51 3950.22 3952.58 3962.13 3968.55 3981.87 Zero-point correction= 0.136200 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101642 Sum of electronic and zero-point Energies= 0.034555 Sum of electronic and thermal Energies= 0.043587 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000003 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.997 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.357 30.035 22.337 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176957D-46 -46.752132 -107.650761 Total V=0 0.786089D+16 15.895472 36.600676 Vib (Bot) 0.241114D-60 -60.617778 -139.577592 Vib (Bot) 1 0.400650D+01 0.602765 1.387919 Vib (Bot) 2 0.159537D+01 0.202862 0.467108 Vib (Bot) 3 0.854781D+00 -0.068145 -0.156910 Vib (Bot) 4 0.736227D+00 -0.132988 -0.306216 Vib (Bot) 5 0.637037D+00 -0.195835 -0.450928 Vib (Bot) 6 0.635685D+00 -0.196758 -0.453052 Vib (Bot) 7 0.576901D+00 -0.238899 -0.550084 Vib (Bot) 8 0.439871D+00 -0.356675 -0.821275 Vib (Bot) 9 0.381049D+00 -0.419019 -0.964827 Vib (Bot) 10 0.375423D+00 -0.425479 -0.979702 Vib (Bot) 11 0.332646D+00 -0.478017 -1.100676 Vib (Bot) 12 0.297378D+00 -0.526691 -1.212750 Vib (Bot) 13 0.257805D+00 -0.588708 -1.355550 Vib (V=0) 0.107109D+03 2.029826 4.673846 Vib (V=0) 1 0.453758D+01 0.656824 1.512394 Vib (V=0) 2 0.217189D+01 0.336838 0.775598 Vib (V=0) 3 0.149028D+01 0.173267 0.398963 Vib (V=0) 4 0.138996D+01 0.143003 0.329276 Vib (V=0) 5 0.130982D+01 0.117213 0.269893 Vib (V=0) 6 0.130876D+01 0.116861 0.269081 Vib (V=0) 7 0.126342D+01 0.101549 0.233825 Vib (V=0) 8 0.116595D+01 0.066679 0.153534 Vib (V=0) 9 0.112865D+01 0.052559 0.121021 Vib (V=0) 10 0.112525D+01 0.051251 0.118009 Vib (V=0) 11 0.110054D+01 0.041608 0.095805 Vib (V=0) 12 0.108175D+01 0.034127 0.078581 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857298D+06 5.933132 13.661541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037877 0.000021258 -0.000000010 2 6 0.000038681 0.000007842 -0.000011994 3 6 0.000010490 -0.000021739 0.000009077 4 6 -0.000018435 0.000008397 -0.000004307 5 6 0.000021169 0.000020601 -0.000014261 6 6 -0.000004422 -0.000039990 0.000008059 7 1 0.000012659 -0.000003142 0.000000383 8 1 -0.000012367 -0.000000943 0.000001470 9 1 -0.000007625 -0.000004101 0.000003600 10 1 0.000004313 0.000010207 0.000000943 11 6 0.000014861 0.000009700 0.000034689 12 1 0.000009946 -0.000018349 0.000001372 13 1 -0.000008816 -0.000006433 -0.000030765 14 16 0.000018042 0.000017735 -0.000030755 15 8 -0.000012073 -0.000011548 0.000000751 16 8 -0.000009252 0.000005992 0.000014327 17 6 -0.000024060 0.000009991 0.000042000 18 1 0.000000137 0.000006988 0.000004607 19 1 0.000004629 -0.000012467 -0.000029187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042000 RMS 0.000017135 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030174 RMS 0.000007873 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 --- 0.00116 0.00559 0.01162 0.01232 0.01331 Eigenvalues --- 0.01632 0.02166 0.02714 0.02749 0.02811 Eigenvalues --- 0.03022 0.03178 0.03312 0.03671 0.05548 Eigenvalues --- 0.05679 0.06376 0.07000 0.07298 0.08657 Eigenvalues --- 0.08944 0.09126 0.10764 0.10945 0.10968 Eigenvalues --- 0.12949 0.14908 0.15379 0.15464 0.16233 Eigenvalues --- 0.16668 0.21470 0.22344 0.24303 0.25043 Eigenvalues --- 0.25168 0.26294 0.26405 0.27481 0.28071 Eigenvalues --- 0.28334 0.28530 0.36958 0.39107 0.46368 Eigenvalues --- 0.46686 0.51646 0.52341 0.53734 0.54459 Eigenvalues --- 0.68747 Angle between quadratic step and forces= 41.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010110 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64991 0.00002 0.00000 0.00013 0.00013 2.65004 R2 2.63779 -0.00002 0.00000 -0.00013 -0.00013 2.63767 R3 2.05872 0.00000 0.00000 -0.00002 -0.00002 2.05870 R4 2.63290 -0.00001 0.00000 -0.00010 -0.00010 2.63280 R5 2.05685 0.00000 0.00000 -0.00002 -0.00002 2.05683 R6 2.68177 0.00001 0.00000 0.00011 0.00011 2.68187 R7 2.81679 -0.00001 0.00000 -0.00005 -0.00005 2.81674 R8 2.63289 -0.00001 0.00000 -0.00009 -0.00009 2.63280 R9 2.81672 0.00000 0.00000 0.00001 0.00001 2.81674 R10 2.64991 0.00002 0.00000 0.00012 0.00012 2.65004 R11 2.05684 0.00000 0.00000 -0.00001 -0.00001 2.05683 R12 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R13 2.09754 -0.00001 0.00000 -0.00007 -0.00007 2.09747 R14 2.09735 0.00003 0.00000 0.00012 0.00012 2.09747 R15 3.36282 -0.00001 0.00000 -0.00004 -0.00004 3.36278 R16 2.73340 -0.00001 0.00000 -0.00002 -0.00002 2.73338 R17 2.73342 -0.00002 0.00000 -0.00004 -0.00004 2.73338 R18 3.36274 0.00001 0.00000 0.00005 0.00005 3.36278 R19 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 R20 2.09735 0.00003 0.00000 0.00012 0.00012 2.09747 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08650 -0.00001 0.00000 -0.00016 -0.00016 2.08634 A3 2.09412 0.00001 0.00000 0.00016 0.00016 2.09428 A4 2.08391 0.00000 0.00000 0.00001 0.00001 2.08393 A5 2.09783 -0.00001 0.00000 -0.00016 -0.00016 2.09768 A6 2.10144 0.00001 0.00000 0.00015 0.00015 2.10158 A7 2.09671 0.00000 0.00000 -0.00002 -0.00002 2.09669 A8 2.17193 0.00000 0.00000 0.00004 0.00004 2.17197 A9 2.01455 0.00000 0.00000 -0.00002 -0.00002 2.01453 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.01457 -0.00001 0.00000 -0.00004 -0.00004 2.01453 A12 2.17194 0.00000 0.00000 0.00003 0.00003 2.17197 A13 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10146 0.00001 0.00000 0.00013 0.00013 2.10158 A15 2.09780 -0.00001 0.00000 -0.00012 -0.00012 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09414 0.00001 0.00000 0.00014 0.00014 2.09428 A18 2.08648 -0.00001 0.00000 -0.00014 -0.00014 2.08634 A19 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A20 1.94749 -0.00001 0.00000 -0.00017 -0.00017 1.94732 A21 1.83702 0.00001 0.00000 0.00005 0.00005 1.83707 A22 1.81643 0.00001 0.00000 0.00030 0.00030 1.81673 A23 1.95949 -0.00001 0.00000 -0.00010 -0.00010 1.95940 A24 1.95950 -0.00001 0.00000 -0.00010 -0.00010 1.95940 A25 1.90871 0.00000 0.00000 -0.00004 -0.00004 1.90867 A26 1.72162 -0.00001 0.00000 -0.00004 -0.00004 1.72158 A27 2.07456 0.00001 0.00000 0.00007 0.00007 2.07463 A28 1.90881 -0.00001 0.00000 -0.00014 -0.00014 1.90867 A29 1.90856 0.00001 0.00000 0.00011 0.00011 1.90867 A30 1.83703 0.00001 0.00000 0.00005 0.00005 1.83707 A31 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A32 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A33 1.95948 0.00000 0.00000 -0.00008 -0.00008 1.95940 A34 1.95950 -0.00001 0.00000 -0.00010 -0.00010 1.95940 A35 1.81659 0.00001 0.00000 0.00015 0.00015 1.81673 A36 3.98327 0.00001 0.00000 0.00003 0.00003 3.98330 A37 2.20789 0.00001 0.00000 0.00004 0.00004 2.20793 D1 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D2 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 3.14148 0.00000 0.00000 0.00011 0.00011 3.14159 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D6 3.14148 0.00000 0.00000 0.00012 0.00012 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D9 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D10 -3.14152 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D11 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D12 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D13 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D14 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D15 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D18 -1.01185 0.00000 0.00000 -0.00016 -0.00016 -1.01201 D19 1.01199 0.00000 0.00000 0.00001 0.00001 1.01201 D20 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D21 2.12971 0.00000 0.00000 -0.00012 -0.00012 2.12959 D22 -2.12964 0.00000 0.00000 0.00005 0.00005 -2.12959 D23 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D24 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D25 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D26 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D27 -2.12968 0.00001 0.00000 0.00010 0.00010 -2.12959 D28 2.12976 0.00000 0.00000 -0.00017 -0.00017 2.12959 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 1.01192 0.00001 0.00000 0.00008 0.00008 1.01201 D31 -1.01182 0.00000 0.00000 -0.00019 -0.00019 -1.01201 D32 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D33 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D34 -3.14143 0.00000 0.00000 -0.00016 -0.00016 -3.14159 D35 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D36 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D37 1.99184 0.00000 0.00000 0.00006 0.00006 1.99189 D38 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D39 -2.16958 0.00000 0.00000 0.00004 0.00004 -2.16954 D40 2.12180 0.00000 0.00000 -0.00006 -0.00006 2.12175 D41 -0.13014 0.00001 0.00000 0.00029 0.00029 -0.12985 D42 -2.12194 0.00000 0.00000 0.00020 0.00020 -2.12175 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D44 -2.12181 0.00000 0.00000 0.00007 0.00007 -2.12175 D45 2.12174 0.00000 0.00000 0.00000 0.00000 2.12175 D46 1.99189 0.00000 0.00000 0.00001 0.00001 1.99189 D47 -0.12988 0.00000 0.00000 0.00002 0.00002 -0.12985 D48 -2.16951 0.00000 0.00000 -0.00004 -0.00004 -2.16954 D49 -1.99197 0.00001 0.00000 0.00008 0.00008 -1.99189 D50 2.16945 0.00000 0.00000 0.00009 0.00009 2.16954 D51 0.12982 0.00000 0.00000 0.00003 0.00003 0.12985 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.978615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3959 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4191 -DE/DX = 0.0 ! ! R7 R(3,17) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.11 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1099 -DE/DX = 0.0 ! ! R15 R(11,14) 1.7795 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4465 -DE/DX = 0.0 ! ! R17 R(14,16) 1.4465 -DE/DX = 0.0 ! ! R18 R(14,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4683 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5475 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.9842 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3995 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1969 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4036 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1326 -DE/DX = 0.0 ! ! A8 A(2,3,17) 124.4422 -DE/DX = 0.0 ! ! A9 A(4,3,17) 115.4252 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1308 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4261 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4431 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4047 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1949 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4684 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9853 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5463 -DE/DX = 0.0 ! ! A19 A(4,11,12) 111.5732 -DE/DX = 0.0 ! ! A20 A(4,11,13) 111.583 -DE/DX = 0.0 ! ! A21 A(4,11,14) 105.2535 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.0739 -DE/DX = 0.0 ! ! A23 A(12,11,14) 112.2706 -DE/DX = 0.0 ! ! A24 A(13,11,14) 112.2709 -DE/DX = 0.0 ! ! A25 A(11,14,16) 109.3612 -DE/DX = 0.0 ! ! A26 A(11,14,17) 98.6413 -DE/DX = 0.0 ! ! A27 A(15,14,16) 118.8635 -DE/DX = 0.0 ! ! A28 A(15,14,17) 109.3666 -DE/DX = 0.0 ! ! A29 A(16,14,17) 109.3525 -DE/DX = 0.0 ! ! A30 A(3,17,14) 105.2539 -DE/DX = 0.0 ! ! A31 A(3,17,18) 111.5732 -DE/DX = 0.0 ! ! A32 A(3,17,19) 111.5739 -DE/DX = 0.0 ! ! A33 A(14,17,18) 112.2699 -DE/DX = 0.0 ! ! A34 A(14,17,19) 112.271 -DE/DX = 0.0 ! ! A35 A(18,17,19) 104.0828 -DE/DX = 0.0 ! ! A36 L(11,14,15,16,-1) 228.2247 -DE/DX = 0.0 ! ! A37 L(11,14,15,16,-2) 126.5027 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0032 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0017 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9935 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.005 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0031 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9934 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9998 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0033 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0068 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -179.9956 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0053 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 0.0029 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0043 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.0036 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 179.9979 -DE/DX = 0.0 ! ! D16 D(17,3,4,11) -0.0014 -DE/DX = 0.0 ! ! D17 D(2,3,17,14) 180.005 -DE/DX = 0.0 ! ! D18 D(2,3,17,18) -57.9745 -DE/DX = 0.0 ! ! D19 D(2,3,17,19) 57.9828 -DE/DX = 0.0 ! ! D20 D(4,3,17,14) 0.0028 -DE/DX = 0.0 ! ! D21 D(4,3,17,18) 122.0232 -DE/DX = 0.0 ! ! D22 D(4,3,17,19) -122.0195 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.002 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 180.0019 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9972 -DE/DX = 0.0 ! ! D26 D(11,4,5,9) 0.0012 -DE/DX = 0.0 ! ! D27 D(3,4,11,12) -122.0218 -DE/DX = 0.0 ! ! D28 D(3,4,11,13) 122.0263 -DE/DX = 0.0 ! ! D29 D(3,4,11,14) -0.0007 -DE/DX = 0.0 ! ! D30 D(5,4,11,12) 57.9789 -DE/DX = 0.0 ! ! D31 D(5,4,11,13) -57.973 -DE/DX = 0.0 ! ! D32 D(5,4,11,14) -180.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0057 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.9908 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 180.0017 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0053 -DE/DX = 0.0 ! ! D37 D(4,11,14,16) 114.124 -DE/DX = 0.0 ! ! D38 D(4,11,14,17) 0.0021 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -124.3077 -DE/DX = 0.0 ! ! D40 D(12,11,14,17) 121.5704 -DE/DX = 0.0 ! ! D41 D(13,11,14,16) -7.4565 -DE/DX = 0.0 ! ! D42 D(13,11,14,17) -121.5784 -DE/DX = 0.0 ! ! D43 D(11,14,17,3) -0.0028 -DE/DX = 0.0 ! ! D44 D(11,14,17,18) -121.5709 -DE/DX = 0.0 ! ! D45 D(11,14,17,19) 121.5669 -DE/DX = 0.0 ! ! D46 D(15,14,17,3) 114.1267 -DE/DX = 0.0 ! ! D47 D(15,14,17,18) -7.4414 -DE/DX = 0.0 ! ! D48 D(15,14,17,19) -124.3036 -DE/DX = 0.0 ! ! D49 D(16,14,17,3) -114.1314 -DE/DX = 0.0 ! ! D50 D(16,14,17,18) 124.3005 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 13:10:10 2017.