Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6948. 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 11-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ----------------------- SO2 Diels-Alder PM6 min ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.00349 -0.5052 1.41157 C -4.63069 -0.5052 1.41157 C -3.90875 0.71992 1.41157 C -4.62662 1.94379 1.41194 C -6.04803 1.91441 1.41209 C -6.71954 0.71644 1.4118 H -2.16172 0.20666 0.54849 H -6.56422 -1.45155 1.41149 H -4.0659 -1.44952 1.41134 C -2.48702 0.74946 1.41131 C -3.90387 3.16851 1.41205 H -6.59527 2.86887 1.41218 H -7.81918 0.69007 1.41191 H -4.21762 3.71806 2.27487 S -2.53101 3.16858 1.41178 O -1.81499 1.94669 1.41132 O -1.7945 4.50749 2.33404 H -4.21796 3.71842 0.54959 H -2.1614 0.20646 2.27387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.416 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.422 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1003 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4189 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.422 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4217 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4221 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3733 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.1 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.3729 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.3729 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.07 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4162 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.7848 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.3763 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.6477 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5099 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.8832 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.6069 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0959 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.7004 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2037 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2103 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.0596 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.73 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4559 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 118.6441 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.8999 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3516 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.0027 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.6457 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 107.0714 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 120.4968 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 107.0714 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.0714 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 107.4624 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.0714 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 107.0591 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 120.5491 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 107.0591 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 107.0591 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 107.454 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.0591 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 120.3669 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 114.367 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 116.0249 calculate D2E/DX2 analytically ! ! A34 A(10,16,15) 120.3239 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.011 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9971 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9952 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0029 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.991 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0003 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0171 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9875 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9964 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0011 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0096 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9947 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.995 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0008 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 57.5026 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.9995 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -57.5017 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -122.502 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -0.0042 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 122.4937 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.004 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9878 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9916 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0078 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -122.5072 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 0.0014 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 122.5101 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 57.4972 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -179.9942 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -57.4856 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0104 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.999 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.9938 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0156 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 0.0084 calculate D2E/DX2 analytically ! ! D38 D(7,10,16,15) 122.5063 calculate D2E/DX2 analytically ! ! D39 D(19,10,16,15) -122.4894 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) 0.0027 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -145.4476 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) 122.5114 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) -22.939 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,16) -122.5059 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) 92.0438 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -0.0078 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,10) 144.9 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.003486 -0.505201 1.411570 2 6 0 -4.630685 -0.505201 1.411570 3 6 0 -3.908747 0.719920 1.411570 4 6 0 -4.626617 1.943786 1.411940 5 6 0 -6.048033 1.914413 1.412094 6 6 0 -6.719538 0.716438 1.411804 7 1 0 -2.161720 0.206662 0.548493 8 1 0 -6.564217 -1.451547 1.411490 9 1 0 -4.065896 -1.449523 1.411342 10 6 0 -2.487020 0.749463 1.411307 11 6 0 -3.903867 3.168512 1.412055 12 1 0 -6.595274 2.868869 1.412176 13 1 0 -7.819175 0.690071 1.411906 14 1 0 -4.217617 3.718060 2.274875 15 16 0 -2.531006 3.168580 1.411782 16 8 0 -1.814994 1.946688 1.411323 17 8 0 -1.794497 4.507490 2.334039 18 1 0 -4.217960 3.718425 0.549592 19 1 0 -2.161397 0.206458 2.273869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 S 5.055174 4.231468 2.809645 2.427284 3.733954 16 O 4.853373 3.733614 2.426677 2.811625 4.233162 17 O 6.610114 5.832837 4.434714 3.929854 5.066222 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 H 4.001459 2.710610 2.015053 3.136646 4.331941 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001780 4.420070 5.742543 5.241433 3.543061 15 S 4.853535 3.107185 6.132892 4.866494 2.419517 16 O 5.056488 1.972912 5.839788 4.074409 1.372941 17 O 6.283202 4.671204 7.688397 6.441788 3.931131 18 H 4.001653 4.069471 5.742508 5.241509 3.543083 19 H 4.666893 1.725376 4.783044 2.667085 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 S 1.372861 4.075304 5.840183 1.972691 0.000000 16 O 2.419968 4.868418 6.134271 3.107422 1.416225 17 O 2.663149 5.155810 7.191646 2.549158 1.784849 18 H 1.070000 2.667850 4.783646 1.725283 1.972691 19 H 3.542978 5.243112 5.743459 4.069323 3.107085 16 17 18 19 16 O 0.000000 17 O 2.722046 0.000000 18 H 3.107390 3.111277 0.000000 19 H 1.972912 4.317073 4.420011 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 3.163358 0.314254 0.145633 2 6 0 2.131811 1.219736 0.121220 3 6 0 0.785202 0.777122 0.007857 4 6 0 0.521288 -0.614250 -0.079431 5 6 0 1.608633 -1.529778 -0.051590 6 6 0 2.899548 -1.074242 0.058360 7 1 0 -0.132436 2.357504 -0.841125 8 1 0 4.205859 0.654131 0.233175 9 1 0 2.327259 2.300483 0.188434 10 6 0 -0.302481 1.692733 -0.020112 11 6 0 -0.825680 -1.056039 -0.192661 12 1 0 1.393358 -2.606543 -0.120093 13 1 0 3.743134 -1.779780 0.080180 14 1 0 -1.008835 -1.718252 0.627600 15 16 0 -1.857298 -0.150554 -0.217352 16 8 0 -1.593277 1.238117 -0.130282 17 8 0 -3.351758 -0.714993 0.578690 18 1 0 -0.892432 -1.632515 -1.091616 19 1 0 -0.248935 2.271630 0.878170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5580723 0.7126027 0.5716565 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 344.9745597384 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) = 0.216884422137 A.U. after 24 cycles NFock= 23 Conv=0.73D-08 -V/T= 1.0063 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 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= 57 RMS=1.49D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.76D-03 Max=9.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.64D-03 Max=2.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.26D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.08D-04 Max=1.15D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.72D-05 Max=2.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.98D-06 Max=1.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.64D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=7.19D-07 Max=8.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.03D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.41D-08 Max=7.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.47D-08 Max=1.81D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=3.20D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. 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 -- -1.29874 -1.16180 -1.12744 -1.04991 -0.99062 Alpha occ. eigenvalues -- -0.91992 -0.88196 -0.82920 -0.80463 -0.71099 Alpha occ. eigenvalues -- -0.69423 -0.67774 -0.66013 -0.61142 -0.60604 Alpha occ. eigenvalues -- -0.58660 -0.56325 -0.55567 -0.52026 -0.51219 Alpha occ. eigenvalues -- -0.48842 -0.47047 -0.45625 -0.45104 -0.38761 Alpha occ. eigenvalues -- -0.36876 -0.33460 -0.32467 -0.26128 Alpha virt. eigenvalues -- -0.02488 -0.01907 -0.00909 0.04005 0.06193 Alpha virt. eigenvalues -- 0.06298 0.10343 0.10535 0.12824 0.13613 Alpha virt. eigenvalues -- 0.14002 0.14296 0.14497 0.14974 0.16296 Alpha virt. eigenvalues -- 0.17450 0.17718 0.17963 0.18349 0.19545 Alpha virt. eigenvalues -- 0.19597 0.19848 0.20279 0.26179 0.28515 Alpha virt. eigenvalues -- 0.29133 0.30979 0.31768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136701 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.081218 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.916928 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.182505 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121725 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 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 0.833799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842398 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.121962 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.795272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840325 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 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 C 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 0.844602 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.719631 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.748459 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.434100 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.842542 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.708154 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.843906 Mulliken charges: 1 1 C -0.136701 2 C -0.142539 3 C -0.081218 4 C 0.083072 5 C -0.182505 6 C -0.121725 7 H 0.166201 8 H 0.156766 9 H 0.157602 10 C -0.121962 11 C -0.795272 12 H 0.159675 13 H 0.155398 14 H 0.280369 15 S 1.251541 16 O -0.434100 17 O -0.842542 18 H 0.291846 19 H 0.156094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020066 2 C 0.015064 3 C -0.081218 4 C 0.083072 5 C -0.022830 6 C 0.033673 10 C 0.200332 11 C -0.223058 15 S 1.251541 16 O -0.434100 17 O -0.842542 APT charges: 1 1 C -0.136701 2 C -0.142539 3 C -0.081218 4 C 0.083072 5 C -0.182505 6 C -0.121725 7 H 0.166201 8 H 0.156766 9 H 0.157602 10 C -0.121962 11 C -0.795272 12 H 0.159675 13 H 0.155398 14 H 0.280369 15 S 1.251541 16 O -0.434100 17 O -0.842542 18 H 0.291846 19 H 0.156094 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.020066 2 C 0.015064 3 C -0.081218 4 C 0.083072 5 C -0.022830 6 C 0.033673 10 C 0.200332 11 C -0.223058 15 S 1.251541 16 O -0.434100 17 O -0.842542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.9581 Y= 0.3790 Z= -1.7356 Tot= 9.1325 N-N= 3.449745597384D+02 E-N=-6.162431555799D+02 KE=-3.466050759905D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.283 18.641 105.850 -9.314 -0.030 26.141 Calling FoFJK, ICntrl= 100147 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 -0.017557124 0.000617252 -0.000018549 2 6 0.019177605 0.002978361 -0.000252095 3 6 -0.084527032 0.015897331 -0.000331588 4 6 -0.054439913 -0.088192478 -0.000949130 5 6 0.010043970 0.015103549 -0.000357359 6 6 -0.007814277 -0.015130891 -0.000009947 7 1 0.018198690 -0.013157995 -0.024186671 8 1 0.002397235 0.003913787 0.000043329 9 1 -0.002877723 0.003669147 0.000016968 10 6 0.033413406 -0.073536748 0.009243566 11 6 -0.331537595 0.021893696 0.035360509 12 1 0.001618516 -0.004631863 0.000087102 13 1 0.004595619 0.000209031 0.000050703 14 1 -0.038332167 0.037600557 0.040474345 15 16 0.445342678 0.263636996 -0.002866533 16 8 0.078498215 -0.086946397 0.008307885 17 8 -0.067659055 -0.101899014 -0.048432022 18 1 -0.025361203 0.034178798 -0.040147591 19 1 0.016820155 -0.016203116 0.023967079 ------------------------------------------------------------------- Cartesian Forces: Max 0.445342678 RMS 0.088544086 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.416422513 RMS 0.051687449 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00853 -0.00103 0.00192 0.00357 0.01086 Eigenvalues --- 0.01213 0.01865 0.02280 0.02395 0.02545 Eigenvalues --- 0.02721 0.03032 0.03122 0.03976 0.04856 Eigenvalues --- 0.05572 0.06862 0.08653 0.09127 0.09786 Eigenvalues --- 0.10906 0.10943 0.11071 0.11227 0.11467 Eigenvalues --- 0.11498 0.14577 0.14904 0.15430 0.15902 Eigenvalues --- 0.16959 0.18743 0.22845 0.25812 0.26017 Eigenvalues --- 0.27080 0.27437 0.28429 0.28870 0.29791 Eigenvalues --- 0.31119 0.39705 0.45227 0.45699 0.48188 Eigenvalues --- 0.54259 0.57860 0.58945 0.64234 0.70900 Eigenvalues --- 0.96826 RFO step: Lambda=-2.82177642D-01 EMin=-8.52552975D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.05735408 RMS(Int)= 0.00612864 Iteration 2 RMS(Cart)= 0.00569685 RMS(Int)= 0.00281011 Iteration 3 RMS(Cart)= 0.00001315 RMS(Int)= 0.00281009 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00281009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01060 0.00000 0.00682 0.00685 2.60107 R2 2.67590 -0.01133 0.00000 -0.00574 -0.00558 2.67032 R3 2.07869 -0.00459 0.00000 -0.00405 -0.00405 2.07464 R4 2.68721 -0.00352 0.00000 -0.00501 -0.00514 2.68207 R5 2.07933 -0.00463 0.00000 -0.00379 -0.00379 2.07553 R6 2.68127 0.02849 0.00000 -0.00817 -0.00998 2.67129 R7 2.68725 0.10750 0.00000 0.03968 0.03814 2.72539 R8 2.68666 -0.00401 0.00000 -0.00396 -0.00398 2.68268 R9 2.68735 0.09516 0.00000 0.03577 0.03572 2.72307 R10 2.59524 0.00770 0.00000 0.00650 0.00663 2.60186 R11 2.07909 -0.00482 0.00000 -0.00434 -0.00434 2.07475 R12 2.07861 -0.00460 0.00000 -0.00379 -0.00379 2.07482 R13 2.02201 0.03171 0.00000 0.02282 0.02282 2.04483 R14 2.59448 0.08092 0.00000 0.01001 0.01001 2.60449 R15 2.02201 0.03266 0.00000 0.02566 0.02566 2.04766 R16 2.02201 0.06319 0.00000 0.03455 0.03455 2.05656 R17 2.59433 0.41642 0.00000 0.14785 0.14946 2.74379 R18 2.02201 0.05737 0.00000 0.02708 0.02708 2.04909 R19 2.67628 0.15540 0.00000 0.12937 0.13093 2.80721 R20 3.37288 -0.12938 0.00000 -0.16258 -0.16258 3.21030 A1 2.10096 0.00021 0.00000 -0.00210 -0.00224 2.09873 A2 2.10570 -0.00017 0.00000 0.00046 0.00053 2.10622 A3 2.07652 -0.00003 0.00000 0.00164 0.00171 2.07823 A4 2.10330 0.01010 0.00000 0.00120 0.00078 2.10407 A5 2.10981 -0.00566 0.00000 -0.00207 -0.00187 2.10794 A6 2.07008 -0.00444 0.00000 0.00087 0.00108 2.07116 A7 2.07862 -0.01377 0.00000 0.00086 0.00155 2.08016 A8 2.12407 -0.04051 0.00000 -0.01862 -0.01698 2.10710 A9 2.08050 0.05427 0.00000 0.01776 0.01528 2.09578 A10 2.08061 0.00042 0.00000 0.00120 0.00123 2.08185 A11 2.07798 0.02197 0.00000 0.01037 0.00951 2.08749 A12 2.12459 -0.02239 0.00000 -0.01157 -0.01076 2.11383 A13 2.10235 0.00522 0.00000 0.00063 0.00041 2.10276 A14 2.07073 -0.00168 0.00000 0.00111 0.00121 2.07194 A15 2.11010 -0.00355 0.00000 -0.00173 -0.00163 2.10848 A16 2.10053 -0.00218 0.00000 -0.00178 -0.00181 2.09873 A17 2.07699 0.00119 0.00000 0.00142 0.00143 2.07842 A18 2.10566 0.00099 0.00000 0.00036 0.00038 2.10604 A19 1.86875 0.00776 0.00000 0.01217 0.01210 1.88085 A20 2.10307 0.00786 0.00000 0.00913 0.00799 2.11105 A21 1.86875 0.00265 0.00000 -0.00200 -0.00131 1.86743 A22 1.86875 -0.01067 0.00000 -0.01151 -0.01170 1.85704 A23 1.87557 -0.00328 0.00000 -0.00090 -0.00101 1.87457 A24 1.86875 -0.00543 0.00000 -0.00773 -0.00691 1.86184 A25 1.86853 0.00198 0.00000 -0.01693 -0.01902 1.84951 A26 2.10398 -0.03916 0.00000 0.01390 0.01655 2.12053 A27 1.86853 0.00951 0.00000 -0.00102 -0.00054 1.86799 A28 1.86853 0.02900 0.00000 0.00835 0.00827 1.87680 A29 1.87543 -0.01301 0.00000 -0.00188 -0.00168 1.87375 A30 1.86853 0.01248 0.00000 -0.00377 -0.00515 1.86339 A31 2.10080 -0.06397 0.00000 -0.06981 -0.07527 2.02552 A32 1.99608 -0.00149 0.00000 0.00940 -0.00884 1.98724 A33 2.02502 0.03906 0.00000 -0.09505 -0.10806 1.91695 A34 2.10005 0.01903 0.00000 0.01864 0.02195 2.12200 D1 -0.00019 -0.00033 0.00000 -0.00115 -0.00126 -0.00145 D2 -3.14154 -0.00061 0.00000 -0.00467 -0.00471 3.13693 D3 3.14151 0.00005 0.00000 0.00112 0.00106 -3.14061 D4 0.00016 -0.00024 0.00000 -0.00240 -0.00239 -0.00223 D5 -0.00005 0.00017 0.00000 0.00598 0.00595 0.00590 D6 -3.14148 0.00029 0.00000 0.00514 0.00523 -3.13625 D7 3.14144 -0.00020 0.00000 0.00375 0.00366 -3.13809 D8 0.00001 -0.00008 0.00000 0.00291 0.00295 0.00295 D9 0.00030 0.00005 0.00000 -0.00828 -0.00821 -0.00791 D10 -3.14138 -0.00143 0.00000 -0.02639 -0.02636 3.11545 D11 -3.14153 0.00032 0.00000 -0.00483 -0.00483 3.13683 D12 -0.00002 -0.00116 0.00000 -0.02294 -0.02298 -0.02299 D13 -0.00017 0.00037 0.00000 0.01287 0.01295 0.01278 D14 3.14150 -0.00028 0.00000 0.02007 0.01938 -3.12231 D15 3.14150 0.00182 0.00000 0.03052 0.03098 -3.11070 D16 -0.00001 0.00117 0.00000 0.03772 0.03741 0.03739 D17 1.00361 0.00069 0.00000 -0.05417 -0.05415 0.94947 D18 -3.14158 -0.00125 0.00000 -0.05238 -0.05341 3.08819 D19 -1.00359 -0.00054 0.00000 -0.05804 -0.05821 -1.06180 D20 -2.13806 -0.00079 0.00000 -0.07230 -0.07246 -2.21052 D21 -0.00007 -0.00273 0.00000 -0.07051 -0.07172 -0.07179 D22 2.13792 -0.00202 0.00000 -0.07617 -0.07652 2.06139 D23 -0.00007 -0.00053 0.00000 -0.00827 -0.00846 -0.00853 D24 -3.14138 -0.00037 0.00000 -0.00675 -0.00701 3.13479 D25 3.14145 0.00015 0.00000 -0.01567 -0.01499 3.12645 D26 0.00014 0.00030 0.00000 -0.01415 -0.01354 -0.01340 D27 -2.13815 -0.00516 0.00000 0.03410 0.03529 -2.10287 D28 0.00003 0.00757 0.00000 0.04073 0.04170 0.04173 D29 2.13820 0.00429 0.00000 0.04491 0.04647 2.18467 D30 1.00352 -0.00583 0.00000 0.04148 0.04184 1.04535 D31 -3.14149 0.00689 0.00000 0.04811 0.04825 -3.09324 D32 -1.00331 0.00362 0.00000 0.05230 0.05302 -0.95030 D33 0.00018 0.00026 0.00000 -0.00117 -0.00101 -0.00083 D34 -3.14158 0.00014 0.00000 -0.00031 -0.00028 3.14133 D35 3.14149 0.00010 0.00000 -0.00272 -0.00249 3.13899 D36 -0.00027 -0.00002 0.00000 -0.00187 -0.00176 -0.00204 D37 0.00015 -0.00423 0.00000 0.02526 0.02629 0.02643 D38 2.13814 0.00272 0.00000 0.03847 0.03835 2.17649 D39 -2.13784 -0.00883 0.00000 0.02816 0.02841 -2.10943 D40 0.00005 -0.01466 0.00000 -0.08731 -0.08324 -0.08319 D41 -2.53854 0.01463 0.00000 0.20357 0.20403 -2.33451 D42 2.13823 -0.01495 0.00000 -0.09286 -0.08971 2.04852 D43 -0.40036 0.01435 0.00000 0.19802 0.19755 -0.20281 D44 -2.13813 -0.00996 0.00000 -0.09282 -0.09017 -2.22830 D45 1.60647 0.01933 0.00000 0.19806 0.19710 1.80356 D46 -0.00014 0.01306 0.00000 0.05453 0.04953 0.04939 D47 2.52898 -0.03070 0.00000 -0.20669 -0.19462 2.33436 Item Value Threshold Converged? Maximum Force 0.416423 0.000450 NO RMS Force 0.051687 0.000300 NO Maximum Displacement 0.331899 0.001800 NO RMS Displacement 0.056734 0.001200 NO Predicted change in Energy=-1.244692D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.003671 -0.506325 1.406918 2 6 0 -4.627321 -0.494001 1.399217 3 6 0 -3.916757 0.734608 1.401833 4 6 0 -4.639993 1.949166 1.402706 5 6 0 -6.059054 1.912245 1.416772 6 6 0 -6.726344 0.707909 1.419318 7 1 0 -2.123425 0.149634 0.598760 8 1 0 -6.555344 -1.455501 1.405836 9 1 0 -4.056915 -1.432579 1.393966 10 6 0 -2.474851 0.751918 1.426190 11 6 0 -3.927900 3.201723 1.381201 12 1 0 -6.611348 2.861104 1.423878 13 1 0 -7.823762 0.675757 1.430436 14 1 0 -4.227473 3.731970 2.283120 15 16 0 -2.478632 3.249218 1.306874 16 8 0 -1.779038 1.940080 1.365772 17 8 0 -1.769227 4.331857 2.407153 18 1 0 -4.303141 3.765816 0.534583 19 1 0 -2.167556 0.257769 2.340261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376427 0.000000 3 C 2.427993 1.419292 0.000000 4 C 2.808749 2.443203 1.413584 0.000000 5 C 2.419224 2.800034 2.444685 1.419611 0.000000 6 C 1.413072 2.418861 2.809768 2.427727 1.376847 7 H 4.017426 2.706380 2.050161 3.196523 4.389204 8 H 1.097852 2.154483 3.429101 3.906448 3.404135 9 H 2.155916 1.098326 2.171729 3.431655 3.898324 10 C 3.746480 2.487201 1.442216 2.474226 3.767354 11 C 4.249601 3.761368 2.467226 1.440985 2.491152 12 H 3.421861 3.897910 3.432679 2.172169 1.097913 13 H 2.170392 3.403901 3.907553 3.429100 2.154828 14 H 4.678221 4.335896 3.139647 2.030687 2.723352 15 S 5.151699 4.317068 2.898358 2.524044 3.823480 16 O 4.882019 3.746810 2.454446 2.861207 4.280410 17 O 6.506842 5.698556 4.308451 3.863602 5.023743 18 H 4.680167 4.358753 3.176419 2.041403 2.701336 19 H 4.021287 2.738826 2.041502 3.138914 4.328266 6 7 8 9 10 6 C 0.000000 7 H 4.708699 0.000000 8 H 2.170199 4.782231 0.000000 9 H 3.421722 2.621857 2.498562 0.000000 10 C 4.251726 1.082075 4.639346 2.697405 0.000000 11 C 3.748580 3.630921 5.347317 4.636115 2.848670 12 H 2.156268 5.307950 4.317006 4.996172 4.643197 13 H 1.097945 5.784663 2.480272 4.316891 5.349455 14 H 4.016896 4.482991 5.753126 5.243305 3.561842 15 S 4.951157 3.199221 6.226054 4.941435 2.500152 16 O 5.098720 1.978031 5.860432 4.069932 1.378236 17 O 6.219472 4.570200 7.576481 6.284010 3.778380 18 H 4.000684 4.222802 5.752709 5.274702 3.636096 19 H 4.672613 1.745413 4.802200 2.705999 1.083577 11 12 13 14 15 11 C 0.000000 12 H 2.705316 0.000000 13 H 4.643347 2.499146 0.000000 14 H 1.088285 2.679470 4.795915 0.000000 15 S 1.451949 4.152549 5.933665 2.060231 0.000000 16 O 2.491904 4.919642 6.175870 3.169736 1.485511 17 O 2.643794 5.155199 7.139918 2.533421 1.698817 18 H 1.084329 2.633851 4.769255 1.750501 2.047471 19 H 3.561667 5.231099 5.744142 4.039381 3.180161 16 17 18 19 16 O 0.000000 17 O 2.608672 0.000000 18 H 3.224172 3.201194 0.000000 19 H 1.982611 4.094061 4.486379 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 3.168464 0.363949 0.135883 2 6 0 2.111218 1.244753 0.104819 3 6 0 0.777934 0.768390 0.005712 4 6 0 0.547393 -0.624174 -0.070685 5 6 0 1.652675 -1.514149 -0.030772 6 6 0 2.937013 -1.028529 0.070996 7 1 0 -0.165114 2.409777 -0.781477 8 1 0 4.200525 0.730168 0.213430 9 1 0 2.280870 2.328538 0.159105 10 6 0 -0.334442 1.686324 0.005180 11 6 0 -0.801034 -1.116690 -0.195626 12 1 0 1.462477 -2.594138 -0.084258 13 1 0 3.794075 -1.714052 0.102364 14 1 0 -0.967982 -1.755144 0.669746 15 16 0 -1.932557 -0.212501 -0.296898 16 8 0 -1.626656 1.234090 -0.153576 17 8 0 -3.236661 -0.628309 0.709280 18 1 0 -0.827403 -1.750417 -1.075095 19 1 0 -0.305328 2.219793 0.947890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5078150 0.7060654 0.5700872 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 343.8081462095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.007642 -0.002153 -0.006035 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.933585308255E-01 A.U. after 18 cycles NFock= 17 Conv=0.83D-08 -V/T= 1.0027 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 -0.013759127 0.000060755 0.000121269 2 6 0.015788028 0.002444033 -0.000061348 3 6 -0.060990179 0.015267171 -0.001289276 4 6 -0.034243744 -0.063876764 -0.000465298 5 6 0.008305248 0.012680590 -0.000797646 6 6 -0.006169595 -0.011741166 -0.000009486 7 1 0.014261996 -0.009979115 -0.017006552 8 1 0.002134691 0.003101444 0.000005299 9 1 -0.002562480 0.002753208 -0.000000639 10 6 0.020990499 -0.054215001 0.009836177 11 6 -0.227271613 0.003955145 0.038336677 12 1 0.001098798 -0.003845256 0.000101378 13 1 0.003734785 0.000421801 0.000025510 14 1 -0.026427414 0.025976615 0.029004201 15 16 0.322406254 0.204359408 0.003236398 16 8 0.050535504 -0.063505333 0.005910946 17 8 -0.059728470 -0.078397611 -0.059667948 18 1 -0.020657071 0.024355459 -0.026018335 19 1 0.012553890 -0.009815385 0.018738675 ------------------------------------------------------------------- Cartesian Forces: Max 0.322406254 RMS 0.064543553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.289748568 RMS 0.036760249 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.24D-01 DEPred=-1.24D-01 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 5.0454D-01 1.6976D+00 Trust test= 9.92D-01 RLast= 5.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.614 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08718574 RMS(Int)= 0.04445475 Iteration 2 RMS(Cart)= 0.04706318 RMS(Int)= 0.01680692 Iteration 3 RMS(Cart)= 0.00426460 RMS(Int)= 0.01610079 Iteration 4 RMS(Cart)= 0.00011057 RMS(Int)= 0.01610051 Iteration 5 RMS(Cart)= 0.00000595 RMS(Int)= 0.01610051 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.01610051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60107 0.00818 0.01370 0.00000 0.01410 2.61517 R2 2.67032 -0.00812 -0.01117 0.00000 -0.01020 2.66012 R3 2.07464 -0.00375 -0.00810 0.00000 -0.00810 2.06654 R4 2.68207 -0.00340 -0.01028 0.00000 -0.01084 2.67123 R5 2.07553 -0.00368 -0.00758 0.00000 -0.00758 2.06795 R6 2.67129 0.01589 -0.01997 0.00000 -0.02754 2.64374 R7 2.72539 0.07293 0.07628 0.00000 0.07158 2.79697 R8 2.68268 -0.00362 -0.00797 0.00000 -0.00834 2.67433 R9 2.72307 0.06501 0.07144 0.00000 0.06991 2.79298 R10 2.60186 0.00632 0.01325 0.00000 0.01384 2.61570 R11 2.07475 -0.00388 -0.00868 0.00000 -0.00868 2.06608 R12 2.07482 -0.00375 -0.00759 0.00000 -0.00759 2.06723 R13 2.04483 0.02319 0.04564 0.00000 0.04564 2.09046 R14 2.60449 0.05602 0.02001 0.00000 0.02060 2.62509 R15 2.04766 0.02384 0.05131 0.00000 0.05131 2.09898 R16 2.05656 0.04397 0.06911 0.00000 0.06911 2.12567 R17 2.74379 0.28975 0.29891 0.00000 0.30416 3.04795 R18 2.04909 0.04013 0.05416 0.00000 0.05416 2.10324 R19 2.80721 0.11213 0.26186 0.00000 0.26747 3.07468 R20 3.21030 -0.11355 -0.32515 0.00000 -0.32515 2.88514 A1 2.09873 -0.00040 -0.00447 0.00000 -0.00480 2.09393 A2 2.10622 -0.00010 0.00105 0.00000 0.00121 2.10743 A3 2.07823 0.00050 0.00342 0.00000 0.00357 2.08181 A4 2.10407 0.00645 0.00156 0.00000 -0.00033 2.10375 A5 2.10794 -0.00401 -0.00373 0.00000 -0.00279 2.10515 A6 2.07116 -0.00244 0.00216 0.00000 0.00309 2.07425 A7 2.08016 -0.00819 0.00309 0.00000 0.00543 2.08559 A8 2.10710 -0.02751 -0.03395 0.00000 -0.02620 2.08090 A9 2.09578 0.03567 0.03057 0.00000 0.01968 2.11546 A10 2.08185 0.00045 0.00247 0.00000 0.00356 2.08540 A11 2.08749 0.01615 0.01902 0.00000 0.01198 2.09947 A12 2.11383 -0.01660 -0.02152 0.00000 -0.01564 2.09819 A13 2.10276 0.00344 0.00083 0.00000 -0.00066 2.10210 A14 2.07194 -0.00070 0.00242 0.00000 0.00316 2.07511 A15 2.10848 -0.00274 -0.00325 0.00000 -0.00251 2.10597 A16 2.09873 -0.00176 -0.00361 0.00000 -0.00374 2.09499 A17 2.07842 0.00120 0.00286 0.00000 0.00292 2.08134 A18 2.10604 0.00055 0.00075 0.00000 0.00082 2.10686 A19 1.88085 0.00810 0.02419 0.00000 0.02228 1.90313 A20 2.11105 0.00205 0.01597 0.00000 0.00860 2.11966 A21 1.86743 0.00298 -0.00263 0.00000 0.00312 1.87056 A22 1.85704 -0.00843 -0.02341 0.00000 -0.02251 1.83454 A23 1.87457 -0.00241 -0.00201 0.00000 -0.00273 1.87184 A24 1.86184 -0.00295 -0.01383 0.00000 -0.01051 1.85133 A25 1.84951 0.00086 -0.03805 0.00000 -0.04459 1.80492 A26 2.12053 -0.02585 0.03309 0.00000 0.03998 2.16051 A27 1.86799 0.00652 -0.00109 0.00000 0.00089 1.86888 A28 1.87680 0.02017 0.01653 0.00000 0.01547 1.89227 A29 1.87375 -0.00991 -0.00335 0.00000 -0.00291 1.87084 A30 1.86339 0.00848 -0.01030 0.00000 -0.01290 1.85049 A31 2.02552 -0.04785 -0.15055 0.00000 -0.16025 1.86527 A32 1.98724 -0.01016 -0.01769 0.00000 -0.11263 1.87460 A33 1.91695 0.02370 -0.21613 0.00000 -0.29684 1.62011 A34 2.12200 0.01905 0.04390 0.00000 0.05205 2.17405 D1 -0.00145 -0.00032 -0.00252 0.00000 -0.00259 -0.00404 D2 3.13693 -0.00033 -0.00943 0.00000 -0.00880 3.12813 D3 -3.14061 -0.00008 0.00213 0.00000 0.00181 -3.13880 D4 -0.00223 -0.00009 -0.00478 0.00000 -0.00440 -0.00663 D5 0.00590 0.00002 0.01190 0.00000 0.01147 0.01737 D6 -3.13625 0.00028 0.01047 0.00000 0.01050 -3.12574 D7 -3.13809 -0.00022 0.00733 0.00000 0.00713 -3.13095 D8 0.00295 0.00004 0.00590 0.00000 0.00616 0.00912 D9 -0.00791 0.00034 -0.01641 0.00000 -0.01612 -0.02402 D10 3.11545 -0.00084 -0.05271 0.00000 -0.05067 3.06479 D11 3.13683 0.00036 -0.00965 0.00000 -0.01001 3.12682 D12 -0.02299 -0.00083 -0.04595 0.00000 -0.04456 -0.06755 D13 0.01278 -0.00003 0.02589 0.00000 0.02566 0.03844 D14 -3.12231 -0.00114 0.03875 0.00000 0.03599 -3.08632 D15 -3.11070 0.00182 0.06196 0.00000 0.06141 -3.04929 D16 0.03739 0.00070 0.07481 0.00000 0.07174 0.10913 D17 0.94947 0.00069 -0.10829 0.00000 -0.10740 0.84207 D18 3.08819 -0.00207 -0.10681 0.00000 -0.11162 2.97657 D19 -1.06180 -0.00195 -0.11642 0.00000 -0.11695 -1.17875 D20 -2.21052 -0.00097 -0.14492 0.00000 -0.14272 -2.35324 D21 -0.07179 -0.00373 -0.14344 0.00000 -0.14694 -0.21873 D22 2.06139 -0.00361 -0.15305 0.00000 -0.15227 1.90912 D23 -0.00853 -0.00035 -0.01693 0.00000 -0.01695 -0.02548 D24 3.13479 -0.00044 -0.01403 0.00000 -0.01470 3.12009 D25 3.12645 0.00091 -0.02998 0.00000 -0.02716 3.09930 D26 -0.01340 0.00081 -0.02708 0.00000 -0.02492 -0.03832 D27 -2.10287 -0.00322 0.07058 0.00000 0.07410 -2.02876 D28 0.04173 0.00646 0.08341 0.00000 0.08318 0.12491 D29 2.18467 0.00472 0.09294 0.00000 0.09708 2.28175 D30 1.04535 -0.00442 0.08367 0.00000 0.08443 1.12978 D31 -3.09324 0.00525 0.09650 0.00000 0.09351 -2.99973 D32 -0.95030 0.00351 0.10603 0.00000 0.10741 -0.84289 D33 -0.00083 0.00033 -0.00202 0.00000 -0.00174 -0.00257 D34 3.14133 0.00006 -0.00057 0.00000 -0.00076 3.14057 D35 3.13899 0.00042 -0.00498 0.00000 -0.00402 3.13497 D36 -0.00204 0.00015 -0.00353 0.00000 -0.00304 -0.00507 D37 0.02643 -0.00519 0.05258 0.00000 0.06290 0.08933 D38 2.17649 -0.00013 0.07670 0.00000 0.07954 2.25602 D39 -2.10943 -0.00814 0.05682 0.00000 0.06179 -2.04765 D40 -0.08319 -0.00959 -0.16648 0.00000 -0.13621 -0.21940 D41 -2.33451 0.01170 0.40805 0.00000 0.39469 -1.93983 D42 2.04852 -0.00939 -0.17942 0.00000 -0.15372 1.89480 D43 -0.20281 0.01190 0.39511 0.00000 0.37718 0.17437 D44 -2.22830 -0.00700 -0.18034 0.00000 -0.15610 -2.38440 D45 1.80356 0.01429 0.39419 0.00000 0.37480 2.17836 D46 0.04939 0.00923 0.09905 0.00000 0.06364 0.11303 D47 2.33436 -0.02570 -0.38925 0.00000 -0.31638 2.01798 Item Value Threshold Converged? Maximum Force 0.289749 0.000450 NO RMS Force 0.036760 0.000300 NO Maximum Displacement 0.763338 0.001800 NO RMS Displacement 0.113210 0.001200 NO Predicted change in Energy=-1.413973D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.002425 -0.507356 1.386690 2 6 0 -4.619103 -0.471201 1.370510 3 6 0 -3.932690 0.764365 1.389176 4 6 0 -4.662637 1.957833 1.395035 5 6 0 -6.076582 1.909379 1.429536 6 6 0 -6.736878 0.692855 1.426943 7 1 0 -2.050139 0.061744 0.722030 8 1 0 -6.536942 -1.461315 1.374959 9 1 0 -4.037552 -1.398009 1.351932 10 6 0 -2.454828 0.768904 1.470285 11 6 0 -3.963982 3.259258 1.343974 12 1 0 -6.636902 2.847874 1.454404 13 1 0 -7.829627 0.650186 1.454491 14 1 0 -4.228827 3.736388 2.327589 15 16 0 -2.375445 3.416062 1.112836 16 8 0 -1.723104 1.936991 1.297486 17 8 0 -1.772228 3.927916 2.418635 18 1 0 -4.451644 3.860903 0.544631 19 1 0 -2.180216 0.379589 2.473652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383889 0.000000 3 C 2.429214 1.413554 0.000000 4 C 2.805755 2.429549 1.399008 0.000000 5 C 2.418251 2.791933 2.430835 1.415196 0.000000 6 C 1.407674 2.417268 2.805354 2.429746 1.384170 7 H 4.047989 2.702617 2.117252 3.297459 4.486264 8 H 1.093565 2.158344 3.425782 3.899231 3.402424 9 H 2.157591 1.094313 2.165236 3.413835 3.886191 10 C 3.771111 2.496379 1.480094 2.508712 3.797295 11 C 4.283042 3.787639 2.495499 1.477982 2.508501 12 H 3.415364 3.885204 3.414385 2.166430 1.093320 13 H 2.164063 3.401768 3.899156 3.426851 2.158554 14 H 4.694710 4.332681 3.130693 2.054533 2.749303 15 S 5.350065 4.495689 3.087536 2.727144 4.008593 16 O 4.929033 3.767165 2.503143 2.941224 4.355568 17 O 6.215393 5.343734 3.966792 3.644646 4.855952 18 H 4.711228 4.413304 3.251326 2.095085 2.689225 19 H 4.071540 2.808725 2.096498 3.133158 4.314175 6 7 8 9 10 6 C 0.000000 7 H 4.781290 0.000000 8 H 2.164053 4.783036 0.000000 9 H 3.415216 2.545087 2.500297 0.000000 10 C 4.282945 1.106225 4.652593 2.685990 0.000000 11 C 3.779188 3.778055 5.376327 4.657855 2.914680 12 H 2.157512 5.416391 4.311080 4.979422 4.670344 13 H 1.093929 5.855361 2.477054 4.311085 5.376134 14 H 4.045316 4.563716 5.766370 5.229774 3.562022 15 S 5.151371 3.392640 6.416820 5.098535 2.672361 16 O 5.167452 1.988630 5.893006 4.059785 1.389138 17 O 6.008063 4.231192 7.268808 5.885153 3.368184 18 H 4.004660 4.498034 5.776151 5.336607 3.795335 19 H 4.685819 1.784971 4.855627 2.804961 1.110731 11 12 13 14 15 11 C 0.000000 12 H 2.706646 0.000000 13 H 4.665049 2.500485 0.000000 14 H 1.124854 2.711224 4.822106 0.000000 15 S 1.612905 4.312717 6.124941 2.239031 0.000000 16 O 2.602323 4.999974 6.242606 3.252321 1.627051 17 O 2.530965 5.075557 6.954507 2.465735 1.526753 18 H 1.112987 2.574737 4.748402 1.801137 2.198032 19 H 3.570782 5.195512 5.746978 3.935256 3.333182 16 17 18 19 16 O 0.000000 17 O 2.285426 0.000000 18 H 3.422449 3.270421 0.000000 19 H 2.004449 3.572129 4.582582 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 3.172629 0.454532 0.068854 2 6 0 2.068570 1.287951 0.028653 3 6 0 0.762506 0.748538 -0.008281 4 6 0 0.591061 -0.639701 -0.033221 5 6 0 1.726081 -1.482895 0.026232 6 6 0 2.999306 -0.942400 0.078114 7 1 0 -0.249714 2.482343 -0.680659 8 1 0 4.184483 0.868123 0.100124 9 1 0 2.190704 2.375415 0.033761 10 6 0 -0.399271 1.663825 0.048310 11 6 0 -0.763086 -1.221766 -0.142391 12 1 0 1.579849 -2.566392 0.026640 13 1 0 3.879707 -1.589982 0.125132 14 1 0 -0.887258 -1.777456 0.827705 15 16 0 -2.095153 -0.351103 -0.405082 16 8 0 -1.692075 1.208826 -0.178266 17 8 0 -2.931322 -0.399147 0.871432 18 1 0 -0.727658 -1.981825 -0.954669 19 1 0 -0.407269 2.121483 1.060341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4396935 0.6997265 0.5702300 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 342.9114199877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 0.021714 -0.007352 -0.010617 Ang= 2.90 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) = -0.346938888250E-01 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 0.9990 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 -0.006505732 -0.000760190 0.000146908 2 6 0.008462370 0.000583865 0.000457465 3 6 -0.018377646 0.006669023 -0.001035936 4 6 -0.005603041 -0.019079751 -0.003839948 5 6 0.004297292 0.008200851 -0.001436173 6 6 -0.003090505 -0.005044834 0.000032460 7 1 0.005583280 -0.002643584 -0.004751261 8 1 0.001671311 0.001594238 -0.000054294 9 1 -0.001925380 0.001132383 -0.000019486 10 6 0.004784966 -0.030885732 0.005555583 11 6 -0.102779223 0.001110948 0.015140590 12 1 0.000079488 -0.002467943 0.000098719 13 1 0.002227609 0.000821440 0.000010140 14 1 -0.006124837 0.008651166 0.005938123 15 16 0.123759209 0.042217863 0.024847721 16 8 0.014320766 -0.025946753 -0.016179956 17 8 -0.016060044 0.008042844 -0.027473746 18 1 -0.009778765 0.007520776 -0.003178197 19 1 0.005058883 0.000283391 0.005741287 ------------------------------------------------------------------- Cartesian Forces: Max 0.123759209 RMS 0.024140684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115050864 RMS 0.014067769 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01724 -0.00106 0.00191 0.00356 0.01086 Eigenvalues --- 0.01213 0.01861 0.02275 0.02392 0.02544 Eigenvalues --- 0.02720 0.02960 0.03121 0.03973 0.04855 Eigenvalues --- 0.05568 0.06159 0.09123 0.09695 0.10820 Eigenvalues --- 0.10943 0.11058 0.11105 0.11286 0.11461 Eigenvalues --- 0.11850 0.14658 0.14920 0.15413 0.16112 Eigenvalues --- 0.16945 0.18625 0.22839 0.25811 0.25974 Eigenvalues --- 0.27077 0.27436 0.28424 0.28491 0.29802 Eigenvalues --- 0.30668 0.32198 0.45155 0.45316 0.45663 Eigenvalues --- 0.48764 0.55562 0.58163 0.58944 0.66401 Eigenvalues --- 0.71079 RFO step: Lambda=-7.96884246D-02 EMin=-1.72407455D-02 Quartic linear search produced a step of 0.20930. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.09151818 RMS(Int)= 0.01337027 Iteration 2 RMS(Cart)= 0.01236596 RMS(Int)= 0.00359817 Iteration 3 RMS(Cart)= 0.00014299 RMS(Int)= 0.00359582 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00359582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61517 0.00362 0.00295 0.01521 0.01825 2.63342 R2 2.66012 -0.00262 -0.00214 -0.01596 -0.01780 2.64231 R3 2.06654 -0.00221 -0.00170 -0.00851 -0.01020 2.05634 R4 2.67123 -0.00166 -0.00227 -0.00998 -0.01244 2.65879 R5 2.06795 -0.00198 -0.00159 -0.00738 -0.00897 2.05898 R6 2.64374 0.00932 -0.00577 0.02787 0.02006 2.66380 R7 2.79697 0.02270 0.01498 0.07537 0.08828 2.88526 R8 2.67433 -0.00241 -0.00175 -0.01104 -0.01287 2.66146 R9 2.79298 0.01700 0.01463 0.05532 0.07017 2.86315 R10 2.61570 0.00271 0.00290 0.01311 0.01620 2.63191 R11 2.06608 -0.00216 -0.00182 -0.00764 -0.00946 2.05662 R12 2.06723 -0.00226 -0.00159 -0.00859 -0.01018 2.05705 R13 2.09046 0.00695 0.00955 0.02025 0.02980 2.12026 R14 2.62509 0.02147 0.00431 0.07553 0.07921 2.70430 R15 2.09898 0.00634 0.01074 0.01680 0.02754 2.12652 R16 2.12567 0.01030 0.01446 0.02177 0.03623 2.16190 R17 3.04795 0.11505 0.06366 0.24946 0.31535 3.36330 R18 2.10324 0.01063 0.01133 0.02716 0.03850 2.14174 R19 3.07468 0.04341 0.05598 0.06228 0.11957 3.19425 R20 2.88514 -0.02715 -0.06805 -0.08546 -0.15351 2.73164 A1 2.09393 0.00000 -0.00100 -0.00269 -0.00381 2.09012 A2 2.10743 -0.00070 0.00025 -0.00357 -0.00328 2.10415 A3 2.08181 0.00070 0.00075 0.00631 0.00710 2.08891 A4 2.10375 0.00216 -0.00007 0.01259 0.01191 2.11566 A5 2.10515 -0.00213 -0.00058 -0.01286 -0.01315 2.09200 A6 2.07425 -0.00002 0.00065 0.00034 0.00127 2.07553 A7 2.08559 -0.00319 0.00114 -0.01259 -0.01062 2.07497 A8 2.08090 -0.01161 -0.00548 -0.05369 -0.05696 2.02393 A9 2.11546 0.01485 0.00412 0.06815 0.06865 2.18410 A10 2.08540 0.00011 0.00074 -0.00137 -0.00064 2.08476 A11 2.09947 0.01007 0.00251 0.05442 0.05571 2.15518 A12 2.09819 -0.01018 -0.00327 -0.05305 -0.05511 2.04308 A13 2.10210 0.00115 -0.00014 0.00845 0.00793 2.11003 A14 2.07511 0.00066 0.00066 0.00323 0.00407 2.07918 A15 2.10597 -0.00181 -0.00052 -0.01166 -0.01200 2.09397 A16 2.09499 -0.00019 -0.00078 -0.00351 -0.00429 2.09070 A17 2.08134 0.00086 0.00061 0.00690 0.00751 2.08885 A18 2.10686 -0.00066 0.00017 -0.00339 -0.00322 2.10364 A19 1.90313 0.00410 0.00466 0.01955 0.02303 1.92615 A20 2.11966 -0.00479 0.00180 -0.04394 -0.04533 2.07432 A21 1.87056 0.00521 0.00065 0.03538 0.03809 1.90864 A22 1.83454 -0.00180 -0.00471 0.00390 0.00154 1.83608 A23 1.87184 -0.00082 -0.00057 0.00037 -0.00115 1.87069 A24 1.85133 -0.00187 -0.00220 -0.01283 -0.01485 1.83648 A25 1.80492 0.00734 -0.00933 0.07431 0.06396 1.86889 A26 2.16051 -0.01685 0.00837 -0.10980 -0.09778 2.06273 A27 1.86888 0.00109 0.00019 0.00342 0.00374 1.87261 A28 1.89227 0.00464 0.00324 0.01106 0.01503 1.90730 A29 1.87084 -0.00595 -0.00061 -0.03489 -0.03585 1.83499 A30 1.85049 0.00986 -0.00270 0.05793 0.05347 1.90396 A31 1.86527 -0.01247 -0.03354 0.05735 0.01835 1.88362 A32 1.87460 -0.00132 -0.02357 0.07375 0.02783 1.90243 A33 1.62011 0.02059 -0.06213 0.33032 0.25176 1.87187 A34 2.17405 0.00995 0.01089 0.01154 0.02329 2.19733 D1 -0.00404 0.00030 -0.00054 0.00515 0.00441 0.00037 D2 3.12813 0.00092 -0.00184 0.01407 0.01159 3.13972 D3 -3.13880 -0.00019 0.00038 -0.00232 -0.00182 -3.14062 D4 -0.00663 0.00043 -0.00092 0.00660 0.00536 -0.00127 D5 0.01737 -0.00038 0.00240 -0.01134 -0.00871 0.00866 D6 -3.12574 -0.00023 0.00220 -0.00998 -0.00766 -3.13340 D7 -3.13095 0.00010 0.00149 -0.00402 -0.00258 -3.13353 D8 0.00912 0.00025 0.00129 -0.00266 -0.00153 0.00759 D9 -0.02402 0.00051 -0.00337 0.01478 0.01108 -0.01294 D10 3.06479 0.00196 -0.01060 0.05677 0.04479 3.10958 D11 3.12682 -0.00009 -0.00209 0.00610 0.00404 3.13087 D12 -0.06755 0.00136 -0.00933 0.04808 0.03775 -0.02980 D13 0.03844 -0.00115 0.00537 -0.02815 -0.02202 0.01642 D14 -3.08632 -0.00095 0.00753 -0.02733 -0.01848 -3.10480 D15 -3.04929 -0.00179 0.01285 -0.06714 -0.05491 -3.10420 D16 0.10913 -0.00160 0.01501 -0.06632 -0.05137 0.05776 D17 0.84207 0.00116 -0.02248 0.11245 0.09178 0.93385 D18 2.97657 -0.00134 -0.02336 0.10145 0.07929 3.05587 D19 -1.17875 -0.00275 -0.02448 0.08319 0.05889 -1.11986 D20 -2.35324 0.00206 -0.02987 0.15257 0.12508 -2.22816 D21 -0.21873 -0.00044 -0.03075 0.14157 0.11259 -0.10615 D22 1.90912 -0.00185 -0.03187 0.12332 0.09219 2.00131 D23 -0.02548 0.00098 -0.00355 0.02182 0.01778 -0.00770 D24 3.12009 0.00028 -0.00308 0.01420 0.01100 3.13109 D25 3.09930 0.00098 -0.00568 0.02205 0.01551 3.11481 D26 -0.03832 0.00029 -0.00522 0.01444 0.00874 -0.02958 D27 -2.02876 -0.00283 0.01551 -0.08422 -0.06801 -2.09677 D28 0.12491 -0.00152 0.01741 -0.07724 -0.06067 0.06424 D29 2.28175 0.00020 0.02032 -0.07894 -0.05784 2.22392 D30 1.12978 -0.00274 0.01767 -0.08390 -0.06504 1.06474 D31 -2.99973 -0.00143 0.01957 -0.07692 -0.05771 -3.05743 D32 -0.84289 0.00029 0.02248 -0.07863 -0.05487 -0.89775 D33 -0.00257 -0.00023 -0.00036 -0.00212 -0.00241 -0.00498 D34 3.14057 -0.00039 -0.00016 -0.00352 -0.00348 3.13709 D35 3.13497 0.00048 -0.00084 0.00566 0.00446 3.13943 D36 -0.00507 0.00032 -0.00064 0.00427 0.00339 -0.00168 D37 0.08933 0.00090 0.01316 -0.08413 -0.06662 0.02272 D38 2.25602 0.00138 0.01665 -0.08599 -0.06656 2.18947 D39 -2.04765 -0.00110 0.01293 -0.08927 -0.07335 -2.12100 D40 -0.21940 0.00592 -0.02851 0.12457 0.09945 -0.11996 D41 -1.93983 -0.01186 0.08261 -0.28773 -0.20766 -2.14748 D42 1.89480 0.00769 -0.03217 0.15543 0.12703 2.02182 D43 0.17437 -0.01009 0.07894 -0.25687 -0.18008 -0.00570 D44 -2.38440 0.00792 -0.03267 0.14932 0.12045 -2.26395 D45 2.17836 -0.00985 0.07844 -0.26298 -0.18665 1.99171 D46 0.11303 -0.00476 0.01332 -0.03907 -0.03305 0.07999 D47 2.01798 -0.00116 -0.06622 0.15961 0.10940 2.12737 Item Value Threshold Converged? Maximum Force 0.115051 0.000450 NO RMS Force 0.014068 0.000300 NO Maximum Displacement 0.476397 0.001800 NO RMS Displacement 0.095454 0.001200 NO Predicted change in Energy=-6.348820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.022037 -0.511086 1.398316 2 6 0 -4.629070 -0.470961 1.395396 3 6 0 -3.934748 0.752666 1.410104 4 6 0 -4.672116 1.954051 1.412093 5 6 0 -6.079543 1.902632 1.419519 6 6 0 -6.750609 0.682225 1.415706 7 1 0 -2.040019 0.005447 0.614030 8 1 0 -6.548107 -1.463579 1.387741 9 1 0 -4.059594 -1.399784 1.383622 10 6 0 -2.411469 0.656419 1.448973 11 6 0 -4.032725 3.327288 1.380887 12 1 0 -6.643597 2.833298 1.431005 13 1 0 -7.838612 0.649411 1.425712 14 1 0 -4.367174 3.875237 2.327824 15 16 0 -2.261409 3.426828 1.238925 16 8 0 -1.641061 1.858989 1.358307 17 8 0 -1.741176 4.180014 2.357671 18 1 0 -4.505925 3.899867 0.524885 19 1 0 -2.092760 0.173403 2.414077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393548 0.000000 3 C 2.440079 1.406969 0.000000 4 C 2.810583 2.425452 1.409625 0.000000 5 C 2.414496 2.781798 2.433650 1.408385 0.000000 6 C 1.398253 2.414784 2.816747 2.436737 1.392745 7 H 4.091257 2.746030 2.186794 3.370742 4.534962 8 H 1.088166 2.160568 3.426644 3.898734 3.398814 9 H 2.154340 1.089565 2.156230 3.409429 3.871360 10 C 3.794975 2.488295 1.526811 2.606863 3.874103 11 C 4.323284 3.844806 2.576651 1.515116 2.494113 12 H 3.401810 3.870105 3.415747 2.158742 1.088314 13 H 2.155794 3.399605 3.905261 3.424758 2.159844 14 H 4.779370 4.452802 3.283238 2.150002 2.765573 15 S 5.447467 4.563229 3.159194 2.830295 4.115086 16 O 4.981145 3.789227 2.547083 3.033023 4.439118 17 O 6.422815 5.558550 4.178081 3.799927 4.988790 18 H 4.745312 4.458373 3.318845 2.144984 2.695476 19 H 4.115764 2.808164 2.176333 3.290556 4.458005 6 7 8 9 10 6 C 0.000000 7 H 4.826010 0.000000 8 H 2.155519 4.804116 0.000000 9 H 3.402551 2.577913 2.489334 0.000000 10 C 4.339344 1.121993 4.648647 2.636012 0.000000 11 C 3.792686 3.948870 5.411063 4.727149 3.125163 12 H 2.153787 5.464167 4.298156 4.959667 4.759205 13 H 1.088544 5.890433 2.476201 4.299063 5.427198 14 H 4.087547 4.829908 5.843216 5.367678 3.867551 15 S 5.264695 3.485018 6.504922 5.152726 2.782409 16 O 5.243620 2.036843 5.926165 4.058269 1.431056 17 O 6.181929 4.533939 7.476463 6.120293 3.700101 18 H 4.023107 4.610330 5.803583 5.387294 3.969967 19 H 4.790741 1.808635 4.856253 2.721248 1.125303 11 12 13 14 15 11 C 0.000000 12 H 2.657666 0.000000 13 H 4.653796 2.489468 0.000000 14 H 1.144026 2.659327 4.823965 0.000000 15 S 1.779781 4.426369 6.233308 2.412679 0.000000 16 O 2.806505 5.097051 6.314845 3.526601 1.690326 17 O 2.632954 5.167794 7.107211 2.643795 1.445519 18 H 1.133360 2.555047 4.741704 1.808438 2.402388 19 H 3.844208 5.362051 5.849638 4.345569 3.463265 16 17 18 19 16 O 0.000000 17 O 2.529014 0.000000 18 H 3.614861 3.328878 0.000000 19 H 2.039580 4.022403 4.824826 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 3.218948 0.412579 0.092032 2 6 0 2.111421 1.257941 0.065121 3 6 0 0.803028 0.744008 0.005595 4 6 0 0.621727 -0.653066 -0.042952 5 6 0 1.747378 -1.498890 -0.010730 6 6 0 3.035190 -0.973156 0.059142 7 1 0 -0.164625 2.540616 -0.780484 8 1 0 4.226193 0.821669 0.139014 9 1 0 2.252517 2.337987 0.092442 10 6 0 -0.322021 1.776008 0.025414 11 6 0 -0.735848 -1.316365 -0.155199 12 1 0 1.600925 -2.576947 -0.038520 13 1 0 3.900824 -1.632531 0.087952 14 1 0 -0.862334 -1.981072 0.767276 15 16 0 -2.168464 -0.274882 -0.329975 16 8 0 -1.671604 1.329497 -0.139440 17 8 0 -3.095656 -0.566441 0.739993 18 1 0 -0.689269 -2.032849 -1.032117 19 1 0 -0.309657 2.322422 1.009075 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3223160 0.6723370 0.5396513 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9470054079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012611 0.001503 0.004688 Ang= -1.55 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) = -0.644641663165E-01 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001173381 -0.001009630 -0.000160681 2 6 0.002140155 0.000502790 0.000203301 3 6 0.010130938 0.008729793 0.000068945 4 6 0.015673585 0.006947554 -0.002028453 5 6 0.001717092 0.001065864 -0.000016992 6 6 -0.000384158 0.000955332 0.000117044 7 1 -0.001084949 0.006956606 0.002645735 8 1 0.000695473 -0.000722114 0.000047570 9 1 -0.000746403 -0.001145348 0.000108991 10 6 -0.008691008 0.001566620 0.005364551 11 6 -0.032050346 -0.011586877 0.011054431 12 1 -0.001084752 -0.000029218 -0.000014919 13 1 -0.000363572 0.000869278 -0.000021727 14 1 0.004459297 -0.004907895 -0.011647267 15 16 0.015686314 -0.003677360 -0.020546317 16 8 -0.013339071 -0.011660336 -0.003091979 17 8 -0.000294973 0.005551633 0.013907034 18 1 0.008017221 -0.003557791 0.008471948 19 1 -0.001654223 0.005151099 -0.004461215 ------------------------------------------------------------------- Cartesian Forces: Max 0.032050346 RMS 0.007889963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019009597 RMS 0.004555815 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.98D-02 DEPred=-6.35D-02 R= 4.69D-01 Trust test= 4.69D-01 RLast= 7.29D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09448 -0.00108 0.00193 0.00356 0.01086 Eigenvalues --- 0.01213 0.01859 0.02290 0.02392 0.02546 Eigenvalues --- 0.02719 0.02979 0.03121 0.03977 0.04847 Eigenvalues --- 0.05574 0.06317 0.09126 0.09824 0.10861 Eigenvalues --- 0.10943 0.11066 0.11176 0.11302 0.11492 Eigenvalues --- 0.11945 0.14594 0.14913 0.15399 0.16392 Eigenvalues --- 0.16931 0.18663 0.21974 0.24077 0.25812 Eigenvalues --- 0.26053 0.27084 0.27439 0.28429 0.29332 Eigenvalues --- 0.29810 0.32206 0.43766 0.45233 0.45743 Eigenvalues --- 0.48691 0.55947 0.58177 0.58973 0.66207 Eigenvalues --- 0.71562 RFO step: Lambda=-9.55886142D-02 EMin=-9.44800103D-02 I= 1 Eig= -9.45D-02 Dot1= -6.03D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.08D-03 Dot1= -9.70D-04 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 7.00D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.06D-03. Quartic linear search produced a step of -0.11312. Iteration 1 RMS(Cart)= 0.06510149 RMS(Int)= 0.00840759 Iteration 2 RMS(Cart)= 0.00923902 RMS(Int)= 0.00300912 Iteration 3 RMS(Cart)= 0.00014058 RMS(Int)= 0.00300569 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00300569 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00300569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00129 -0.00206 0.00640 0.00445 2.63787 R2 2.64231 0.00146 0.00201 -0.00279 -0.00054 2.64178 R3 2.05634 0.00030 0.00115 -0.00490 -0.00374 2.05259 R4 2.65879 -0.00045 0.00141 -0.00436 -0.00307 2.65572 R5 2.05898 0.00059 0.00101 -0.00435 -0.00333 2.05565 R6 2.66380 -0.00972 -0.00227 -0.00597 -0.00982 2.65399 R7 2.88526 -0.01873 -0.00999 0.02272 0.01178 2.89704 R8 2.66146 -0.00050 0.00146 -0.00367 -0.00232 2.65914 R9 2.86315 -0.01901 -0.00794 0.01875 0.01035 2.87350 R10 2.63191 -0.00032 -0.00183 0.00594 0.00424 2.63614 R11 2.05662 0.00054 0.00107 -0.00497 -0.00390 2.05272 R12 2.05705 0.00034 0.00115 -0.00471 -0.00356 2.05349 R13 2.12026 -0.00636 -0.00337 0.01541 0.01204 2.13230 R14 2.70430 -0.01520 -0.00896 0.00550 -0.00331 2.70100 R15 2.12652 -0.00651 -0.00312 0.01547 0.01235 2.13887 R16 2.16190 -0.01330 -0.00410 0.01363 0.00953 2.17142 R17 3.36330 0.01007 -0.03567 0.17806 0.14340 3.50670 R18 2.14174 -0.01154 -0.00436 0.00983 0.00548 2.14722 R19 3.19425 -0.00401 -0.01353 0.13858 0.12615 3.32041 R20 2.73164 0.01355 0.01737 -0.01263 0.00473 2.73637 A1 2.09012 -0.00115 0.00043 -0.00139 -0.00101 2.08911 A2 2.10415 -0.00041 0.00037 -0.00130 -0.00091 2.10325 A3 2.08891 0.00156 -0.00080 0.00269 0.00191 2.09082 A4 2.11566 -0.00062 -0.00135 -0.00202 -0.00379 2.11187 A5 2.09200 -0.00096 0.00149 -0.00257 -0.00088 2.09112 A6 2.07553 0.00158 -0.00014 0.00459 0.00465 2.08018 A7 2.07497 0.00228 0.00120 0.00366 0.00530 2.08027 A8 2.02393 -0.00308 0.00644 -0.01255 -0.00444 2.01950 A9 2.18410 0.00079 -0.00777 0.00846 -0.00170 2.18240 A10 2.08476 0.00046 0.00007 0.00072 0.00112 2.08588 A11 2.15518 0.00182 -0.00630 0.01396 0.00583 2.16101 A12 2.04308 -0.00227 0.00623 -0.01473 -0.00699 2.03609 A13 2.11003 -0.00017 -0.00090 -0.00136 -0.00264 2.10739 A14 2.07918 0.00105 -0.00046 0.00441 0.00414 2.08332 A15 2.09397 -0.00089 0.00136 -0.00304 -0.00149 2.09248 A16 2.09070 -0.00080 0.00048 0.00015 0.00061 2.09131 A17 2.08885 0.00130 -0.00085 0.00195 0.00112 2.08996 A18 2.10364 -0.00050 0.00036 -0.00210 -0.00172 2.10191 A19 1.92615 0.00076 -0.00260 0.01061 0.00742 1.93358 A20 2.07432 0.00263 0.00513 -0.00094 0.00230 2.07662 A21 1.90864 -0.00018 -0.00431 0.00931 0.00659 1.91523 A22 1.83608 -0.00381 -0.00017 -0.00947 -0.00910 1.82698 A23 1.87069 0.00206 0.00013 -0.00087 -0.00084 1.86985 A24 1.83648 -0.00154 0.00168 -0.00997 -0.00771 1.82877 A25 1.86889 0.00103 -0.00724 -0.00546 -0.01365 1.85524 A26 2.06273 0.00031 0.01106 0.00956 0.02130 2.08404 A27 1.87261 0.00313 -0.00042 -0.00197 -0.00210 1.87051 A28 1.90730 0.00002 -0.00170 -0.00882 -0.01094 1.89636 A29 1.83499 -0.00027 0.00406 -0.00261 0.00157 1.83655 A30 1.90396 -0.00418 -0.00605 0.00791 0.00174 1.90571 A31 1.88362 -0.00886 -0.00208 -0.07777 -0.08133 1.80229 A32 1.90243 -0.00624 -0.00315 -0.05657 -0.07746 1.82498 A33 1.87187 0.00361 -0.02848 -0.17738 -0.21990 1.65198 A34 2.19733 0.00302 -0.00263 0.03295 0.03137 2.22870 D1 0.00037 -0.00014 -0.00050 -0.00198 -0.00244 -0.00207 D2 3.13972 -0.00016 -0.00131 -0.00551 -0.00663 3.13309 D3 -3.14062 -0.00003 0.00021 0.00076 0.00092 -3.13970 D4 -0.00127 -0.00005 -0.00061 -0.00277 -0.00328 -0.00454 D5 0.00866 -0.00002 0.00099 0.00741 0.00831 0.01697 D6 -3.13340 0.00007 0.00087 0.00684 0.00767 -3.12573 D7 -3.13353 -0.00013 0.00029 0.00469 0.00498 -3.12855 D8 0.00759 -0.00005 0.00017 0.00412 0.00434 0.01193 D9 -0.01294 0.00014 -0.00125 -0.01030 -0.01154 -0.02449 D10 3.10958 -0.00018 -0.00507 -0.03393 -0.03846 3.07111 D11 3.13087 0.00016 -0.00046 -0.00680 -0.00737 3.12350 D12 -0.02980 -0.00015 -0.00427 -0.03042 -0.03429 -0.06409 D13 0.01642 -0.00002 0.00249 0.01701 0.01946 0.03588 D14 -3.10480 -0.00048 0.00209 0.02020 0.02188 -3.08292 D15 -3.10420 0.00037 0.00621 0.04324 0.04911 -3.05510 D16 0.05776 -0.00009 0.00581 0.04643 0.05153 0.10929 D17 0.93385 0.00166 -0.01038 -0.07531 -0.08537 0.84848 D18 3.05587 -0.00089 -0.00897 -0.07981 -0.08965 2.96622 D19 -1.11986 -0.00120 -0.00666 -0.08613 -0.09283 -1.21269 D20 -2.22816 0.00134 -0.01415 -0.10068 -0.11400 -2.34216 D21 -0.10615 -0.00121 -0.01274 -0.10518 -0.11827 -0.22442 D22 2.00131 -0.00152 -0.01043 -0.11151 -0.12145 1.87986 D23 -0.00770 -0.00009 -0.00201 -0.01183 -0.01375 -0.02146 D24 3.13109 -0.00012 -0.00124 -0.01004 -0.01132 3.11977 D25 3.11481 0.00038 -0.00176 -0.01450 -0.01587 3.09894 D26 -0.02958 0.00035 -0.00099 -0.01271 -0.01344 -0.04302 D27 -2.09677 0.00092 0.00769 0.06300 0.07095 -2.02583 D28 0.06424 0.00205 0.00686 0.05343 0.05987 0.12410 D29 2.22392 -0.00069 0.00654 0.06942 0.07636 2.30028 D30 1.06474 0.00044 0.00736 0.06596 0.07323 1.13797 D31 -3.05743 0.00158 0.00653 0.05639 0.06215 -2.99529 D32 -0.89775 -0.00117 0.00621 0.07238 0.07864 -0.81911 D33 -0.00498 0.00012 0.00027 -0.00050 -0.00024 -0.00522 D34 3.13709 0.00003 0.00039 0.00008 0.00041 3.13750 D35 3.13943 0.00014 -0.00050 -0.00232 -0.00269 3.13675 D36 -0.00168 0.00005 -0.00038 -0.00174 -0.00204 -0.00373 D37 0.02272 -0.00021 0.00754 0.05564 0.06598 0.08869 D38 2.18947 -0.00058 0.00753 0.06116 0.06979 2.25925 D39 -2.12100 -0.00048 0.00830 0.05220 0.06208 -2.05892 D40 -0.11996 -0.00210 -0.01125 -0.07840 -0.08409 -0.20405 D41 -2.14748 0.00175 0.02349 0.20357 0.22478 -1.92270 D42 2.02182 -0.00044 -0.01437 -0.08618 -0.09618 1.92564 D43 -0.00570 0.00341 0.02037 0.19579 0.21269 0.20699 D44 -2.26395 -0.00301 -0.01363 -0.08975 -0.09926 -2.36321 D45 1.99171 0.00084 0.02111 0.19221 0.20961 2.20132 D46 0.07999 0.00141 0.00374 0.02628 0.02353 0.10352 D47 2.12737 -0.00859 -0.01238 -0.17313 -0.17095 1.95642 Item Value Threshold Converged? Maximum Force 0.019010 0.000450 NO RMS Force 0.004556 0.000300 NO Maximum Displacement 0.392214 0.001800 NO RMS Displacement 0.068907 0.001200 NO Predicted change in Energy=-1.898941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.018111 -0.511643 1.375873 2 6 0 -4.623060 -0.463366 1.369276 3 6 0 -3.941156 0.765091 1.399131 4 6 0 -4.680686 1.959022 1.406078 5 6 0 -6.086589 1.903459 1.427022 6 6 0 -6.752078 0.677500 1.415203 7 1 0 -2.010700 -0.049362 0.720017 8 1 0 -6.536932 -1.465666 1.354395 9 1 0 -4.050037 -1.387730 1.346717 10 6 0 -2.413152 0.675603 1.485307 11 6 0 -4.053159 3.343432 1.363401 12 1 0 -6.655899 2.828203 1.453012 13 1 0 -7.837921 0.640460 1.435324 14 1 0 -4.327468 3.852551 2.356332 15 16 0 -2.223832 3.506820 1.098152 16 8 0 -1.638470 1.862714 1.302137 17 8 0 -1.711651 3.972463 2.370008 18 1 0 -4.600929 3.935536 0.563123 19 1 0 -2.109921 0.287282 2.504285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395901 0.000000 3 C 2.438100 1.405344 0.000000 4 C 2.809591 2.423353 1.404431 0.000000 5 C 2.416613 2.783364 2.428898 1.407156 0.000000 6 C 1.397968 2.415865 2.812333 2.435785 1.394988 7 H 4.086953 2.723483 2.202541 3.410735 4.574521 8 H 1.086185 2.160494 3.422913 3.895743 3.399866 9 H 2.154459 1.087802 2.156210 3.406170 3.871165 10 C 3.797006 2.488857 1.533046 2.606752 3.873651 11 C 4.326984 3.849225 2.581020 1.520593 2.492470 12 H 3.401072 3.869609 3.410156 2.158505 1.086251 13 H 2.154666 3.399725 3.898926 3.421636 2.159259 14 H 4.781815 4.437206 3.255439 2.147835 2.785154 15 S 5.533690 4.646739 3.249133 2.920040 4.195214 16 O 4.982395 3.784565 2.552752 3.045515 4.450059 17 O 6.296118 5.399477 4.024988 3.714603 4.930526 18 H 4.737759 4.472215 3.344537 2.150242 2.661362 19 H 4.145544 2.857899 2.191595 3.257240 4.425654 6 7 8 9 10 6 C 0.000000 7 H 4.846883 0.000000 8 H 2.154796 4.784885 0.000000 9 H 3.401602 2.518506 2.488128 0.000000 10 C 4.339493 1.128366 4.648412 2.637412 0.000000 11 C 3.793948 4.012061 5.412637 4.731192 3.133975 12 H 2.153184 5.513214 4.296648 4.957409 4.757692 13 H 1.086661 5.911347 2.476871 4.297613 5.425114 14 H 4.104316 4.823885 5.845429 5.343860 3.810025 15 S 5.348887 3.582575 6.587421 5.230051 2.863830 16 O 5.250382 2.033090 5.922481 4.047595 1.429306 17 O 6.097077 4.357406 7.340849 5.936905 3.484837 18 H 3.996034 4.755346 5.791995 5.408758 4.032859 19 H 4.784140 1.818458 4.898316 2.812415 1.131839 11 12 13 14 15 11 C 0.000000 12 H 2.654759 0.000000 13 H 4.651415 2.486706 0.000000 14 H 1.149069 2.699420 4.846552 0.000000 15 S 1.855665 4.497740 6.312504 2.475446 0.000000 16 O 2.833196 5.111705 6.320193 3.507348 1.757084 17 O 2.625185 5.157112 7.036126 2.618599 1.448023 18 H 1.136259 2.498198 4.700679 1.815837 2.473993 19 H 3.797084 5.312944 5.837585 4.201256 3.515056 16 17 18 19 16 O 0.000000 17 O 2.365745 0.000000 18 H 3.690378 3.407950 0.000000 19 H 2.037012 3.709072 4.825245 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 3.216962 0.455248 0.047300 2 6 0 2.091394 1.280367 0.018706 3 6 0 0.795601 0.736677 0.001025 4 6 0 0.638502 -0.658816 -0.017580 5 6 0 1.776661 -1.485136 0.025736 6 6 0 3.057467 -0.933523 0.061124 7 1 0 -0.196936 2.580736 -0.681253 8 1 0 4.214784 0.884101 0.062580 9 1 0 2.213181 2.361326 0.015933 10 6 0 -0.352097 1.750883 0.067398 11 6 0 -0.708745 -1.357576 -0.111708 12 1 0 1.651618 -2.564148 0.031871 13 1 0 3.932769 -1.576402 0.098341 14 1 0 -0.838108 -1.941984 0.869154 15 16 0 -2.238742 -0.350406 -0.408709 16 8 0 -1.688740 1.300233 -0.163289 17 8 0 -2.967581 -0.418306 0.840672 18 1 0 -0.619991 -2.149655 -0.921534 19 1 0 -0.381339 2.228354 1.093179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2987263 0.6684937 0.5407869 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8182424946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.011810 -0.002795 -0.004420 Ang= 1.48 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) = -0.575001565285E-01 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002973017 -0.000146746 -0.000191899 2 6 -0.001102855 0.000373510 0.000389243 3 6 0.017998250 0.004836113 0.001899486 4 6 0.018797120 0.014689868 -0.003650296 5 6 0.000201961 -0.001290860 -0.000728027 6 6 0.001000404 0.002129373 0.000185741 7 1 -0.003319391 0.008668606 0.004265350 8 1 0.000244421 -0.001379013 -0.000012439 9 1 -0.000243208 -0.001620371 0.000082339 10 6 -0.008980390 0.005470546 0.001281704 11 6 -0.012887184 -0.004126171 0.001829023 12 1 -0.001457811 0.000674899 0.000029695 13 1 -0.001154417 0.000777459 0.000018228 14 1 0.007954360 -0.006339023 -0.015258953 15 16 -0.019140498 -0.042926372 0.012225612 16 8 -0.013671227 -0.000496866 -0.014719678 17 8 0.005089871 0.020432599 0.009914551 18 1 0.011278578 -0.005759570 0.010078699 19 1 -0.003581000 0.006032020 -0.007638379 ------------------------------------------------------------------- Cartesian Forces: Max 0.042926372 RMS 0.009709467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024814654 RMS 0.006544992 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79085. Iteration 1 RMS(Cart)= 0.05584443 RMS(Int)= 0.00476230 Iteration 2 RMS(Cart)= 0.00477496 RMS(Int)= 0.00051678 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00051675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00248 -0.00352 0.00000 -0.00353 2.63434 R2 2.64178 0.00157 0.00042 0.00000 0.00038 2.64216 R3 2.05259 0.00109 0.00296 0.00000 0.00296 2.05555 R4 2.65572 0.00065 0.00243 0.00000 0.00246 2.65817 R5 2.05565 0.00125 0.00264 0.00000 0.00264 2.05828 R6 2.65399 -0.00691 0.00776 0.00000 0.00810 2.66209 R7 2.89704 -0.02381 -0.00932 0.00000 -0.00905 2.88798 R8 2.65914 0.00064 0.00184 0.00000 0.00185 2.66099 R9 2.87350 -0.02481 -0.00819 0.00000 -0.00813 2.86537 R10 2.63614 -0.00160 -0.00335 0.00000 -0.00338 2.63276 R11 2.05272 0.00134 0.00308 0.00000 0.00308 2.05580 R12 2.05349 0.00113 0.00281 0.00000 0.00281 2.05631 R13 2.13230 -0.00965 -0.00952 0.00000 -0.00952 2.12278 R14 2.70100 -0.01929 0.00262 0.00000 0.00262 2.70361 R15 2.13887 -0.00991 -0.00977 0.00000 -0.00977 2.12910 R16 2.17142 -0.01789 -0.00754 0.00000 -0.00754 2.16389 R17 3.50670 -0.02128 -0.11341 0.00000 -0.11367 3.39302 R18 2.14722 -0.01554 -0.00433 0.00000 -0.00433 2.14289 R19 3.32041 -0.02024 -0.09977 0.00000 -0.10002 3.22039 R20 2.73637 0.01708 -0.00374 0.00000 -0.00374 2.73263 A1 2.08911 -0.00059 0.00080 0.00000 0.00081 2.08993 A2 2.10325 -0.00060 0.00072 0.00000 0.00071 2.10396 A3 2.09082 0.00119 -0.00151 0.00000 -0.00152 2.08930 A4 2.11187 -0.00033 0.00300 0.00000 0.00309 2.11496 A5 2.09112 -0.00092 0.00069 0.00000 0.00065 2.09177 A6 2.08018 0.00125 -0.00368 0.00000 -0.00372 2.07645 A7 2.08027 0.00133 -0.00419 0.00000 -0.00430 2.07597 A8 2.01950 -0.00140 0.00351 0.00000 0.00316 2.02266 A9 2.18240 0.00012 0.00134 0.00000 0.00187 2.18427 A10 2.08588 0.00017 -0.00089 0.00000 -0.00092 2.08495 A11 2.16101 0.00088 -0.00461 0.00000 -0.00431 2.15669 A12 2.03609 -0.00106 0.00553 0.00000 0.00527 2.04136 A13 2.10739 -0.00011 0.00209 0.00000 0.00216 2.10955 A14 2.08332 0.00096 -0.00328 0.00000 -0.00331 2.08001 A15 2.09248 -0.00086 0.00118 0.00000 0.00115 2.09363 A16 2.09131 -0.00044 -0.00048 0.00000 -0.00047 2.09083 A17 2.08996 0.00106 -0.00088 0.00000 -0.00088 2.08908 A18 2.10191 -0.00062 0.00136 0.00000 0.00136 2.10327 A19 1.93358 -0.00143 -0.00587 0.00000 -0.00577 1.92780 A20 2.07662 0.00254 -0.00182 0.00000 -0.00147 2.07516 A21 1.91523 0.00015 -0.00521 0.00000 -0.00547 1.90976 A22 1.82698 -0.00201 0.00720 0.00000 0.00707 1.83405 A23 1.86985 0.00257 0.00067 0.00000 0.00070 1.87055 A24 1.82877 -0.00171 0.00610 0.00000 0.00600 1.83476 A25 1.85524 0.00607 0.01079 0.00000 0.01101 1.86625 A26 2.08404 -0.00349 -0.01685 0.00000 -0.01715 2.06689 A27 1.87051 0.00261 0.00166 0.00000 0.00164 1.87215 A28 1.89636 -0.00365 0.00865 0.00000 0.00872 1.90508 A29 1.83655 0.00039 -0.00124 0.00000 -0.00126 1.83529 A30 1.90571 -0.00132 -0.00138 0.00000 -0.00127 1.90444 A31 1.80229 0.00537 0.06432 0.00000 0.06491 1.86720 A32 1.82498 0.00342 0.06126 0.00000 0.06447 1.88945 A33 1.65198 0.01169 0.17391 0.00000 0.17634 1.82832 A34 2.22870 -0.00464 -0.02481 0.00000 -0.02516 2.20354 D1 -0.00207 0.00022 0.00193 0.00000 0.00193 -0.00014 D2 3.13309 0.00057 0.00524 0.00000 0.00524 3.13833 D3 -3.13970 -0.00009 -0.00073 0.00000 -0.00072 -3.14043 D4 -0.00454 0.00025 0.00259 0.00000 0.00259 -0.00196 D5 0.01697 -0.00025 -0.00657 0.00000 -0.00657 0.01040 D6 -3.12573 -0.00025 -0.00607 0.00000 -0.00607 -3.13180 D7 -3.12855 0.00006 -0.00394 0.00000 -0.00394 -3.13249 D8 0.01193 0.00006 -0.00343 0.00000 -0.00344 0.00849 D9 -0.02449 0.00026 0.00913 0.00000 0.00913 -0.01535 D10 3.07111 0.00145 0.03042 0.00000 0.03039 3.10150 D11 3.12350 -0.00008 0.00583 0.00000 0.00584 3.12934 D12 -0.06409 0.00112 0.02712 0.00000 0.02709 -0.03700 D13 0.03588 -0.00076 -0.01539 0.00000 -0.01540 0.02047 D14 -3.08292 -0.00016 -0.01731 0.00000 -0.01727 -3.10019 D15 -3.05510 -0.00203 -0.03884 0.00000 -0.03880 -3.09390 D16 0.10929 -0.00144 -0.04076 0.00000 -0.04066 0.06863 D17 0.84848 0.00134 0.06752 0.00000 0.06744 0.91592 D18 2.96622 -0.00072 0.07090 0.00000 0.07101 3.03722 D19 -1.21269 -0.00104 0.07341 0.00000 0.07341 -1.13927 D20 -2.34216 0.00265 0.09015 0.00000 0.09000 -2.25216 D21 -0.22442 0.00058 0.09354 0.00000 0.09357 -0.13085 D22 1.87986 0.00026 0.09605 0.00000 0.09598 1.97584 D23 -0.02146 0.00078 0.01088 0.00000 0.01088 -0.01057 D24 3.11977 0.00039 0.00896 0.00000 0.00897 3.12874 D25 3.09894 0.00025 0.01255 0.00000 0.01251 3.11145 D26 -0.04302 -0.00014 0.01063 0.00000 0.01060 -0.03242 D27 -2.02583 0.00025 -0.05611 0.00000 -0.05617 -2.08199 D28 0.12410 -0.00195 -0.04734 0.00000 -0.04731 0.07679 D29 2.30028 -0.00409 -0.06039 0.00000 -0.06050 2.23978 D30 1.13797 0.00082 -0.05791 0.00000 -0.05792 1.08005 D31 -2.99529 -0.00138 -0.04915 0.00000 -0.04906 -3.04435 D32 -0.81911 -0.00352 -0.06219 0.00000 -0.06225 -0.88136 D33 -0.00522 -0.00028 0.00019 0.00000 0.00018 -0.00503 D34 3.13750 -0.00028 -0.00032 0.00000 -0.00032 3.13718 D35 3.13675 0.00012 0.00213 0.00000 0.00211 3.13886 D36 -0.00373 0.00012 0.00162 0.00000 0.00161 -0.00212 D37 0.08869 0.00322 -0.05218 0.00000 -0.05264 0.03605 D38 2.25925 0.00136 -0.05519 0.00000 -0.05538 2.20387 D39 -2.05892 0.00274 -0.04910 0.00000 -0.04937 -2.10829 D40 -0.20405 0.00406 0.06650 0.00000 0.06569 -0.13836 D41 -1.92270 -0.01099 -0.17777 0.00000 -0.17751 -2.10021 D42 1.92564 0.00657 0.07607 0.00000 0.07542 2.00106 D43 0.20699 -0.00848 -0.16821 0.00000 -0.16778 0.03920 D44 -2.36321 0.00439 0.07850 0.00000 0.07792 -2.28530 D45 2.20132 -0.01066 -0.16577 0.00000 -0.16528 2.03604 D46 0.10352 -0.00471 -0.01861 0.00000 -0.01759 0.08593 D47 1.95642 0.00281 0.13520 0.00000 0.13284 2.08926 Item Value Threshold Converged? Maximum Force 0.024815 0.000450 NO RMS Force 0.006545 0.000300 NO Maximum Displacement 0.318007 0.001800 NO RMS Displacement 0.054920 0.001200 NO Predicted change in Energy=-8.506510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.021337 -0.511268 1.393765 2 6 0 -4.627938 -0.469467 1.389863 3 6 0 -3.936074 0.755138 1.407543 4 6 0 -4.674012 1.955107 1.410597 5 6 0 -6.081136 1.902746 1.421060 6 6 0 -6.751032 0.681183 1.415769 7 1 0 -2.033697 -0.007543 0.635149 8 1 0 -6.545898 -1.464094 1.381057 9 1 0 -4.057775 -1.397403 1.375818 10 6 0 -2.411579 0.659635 1.456089 11 6 0 -4.037493 3.330910 1.376738 12 1 0 -6.646330 2.832172 1.435589 13 1 0 -7.838591 0.647501 1.428054 14 1 0 -4.359695 3.870990 2.333665 15 16 0 -2.253357 3.443269 1.209131 16 8 0 -1.639832 1.859270 1.345824 17 8 0 -1.732877 4.140746 2.363976 18 1 0 -4.526904 3.907494 0.531807 19 1 0 -2.096195 0.195982 2.433301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394032 0.000000 3 C 2.439734 1.406644 0.000000 4 C 2.810441 2.425101 1.408719 0.000000 5 C 2.414908 2.782113 2.432792 1.408136 0.000000 6 C 1.398169 2.414993 2.815941 2.436579 1.393199 7 H 4.090295 2.740995 2.190277 3.380027 4.544075 8 H 1.087751 2.160540 3.425913 3.898175 3.399002 9 H 2.154330 1.089196 2.156213 3.408854 3.871307 10 C 3.795426 2.488274 1.528255 2.607475 3.874558 11 C 4.324149 3.845993 2.577952 1.516290 2.493611 12 H 3.401611 3.869990 3.414724 2.158681 1.087883 13 H 2.155535 3.399613 3.904055 3.424134 2.159707 14 H 4.780026 4.449975 3.278061 2.149757 2.769511 15 S 5.465357 4.580480 3.177569 2.848646 4.131588 16 O 4.981901 3.788632 2.548655 3.036385 4.442154 17 O 6.401050 5.530311 4.151045 3.786321 4.980471 18 H 4.743602 4.461418 3.324656 2.146095 2.688015 19 H 4.121599 2.818033 2.179447 3.284142 4.451677 6 7 8 9 10 6 C 0.000000 7 H 4.830834 0.000000 8 H 2.155342 4.799779 0.000000 9 H 3.402315 2.564604 2.489022 0.000000 10 C 4.339694 1.123326 4.648489 2.635870 0.000000 11 C 3.792871 3.963637 5.411486 4.728357 3.128195 12 H 2.153627 5.475497 4.297786 4.959183 4.759564 13 H 1.088150 5.895301 2.476308 4.298713 5.427098 14 H 4.090952 4.830966 5.843806 5.363263 3.857213 15 S 5.282130 3.505111 6.522092 5.168734 2.799043 16 O 5.245679 2.035971 5.925831 4.056263 1.430691 17 O 6.168432 4.504179 7.452888 6.087093 3.661015 18 H 4.017115 4.642658 5.800993 5.392066 3.984656 19 H 4.789394 1.810712 4.864456 2.739515 1.126670 11 12 13 14 15 11 C 0.000000 12 H 2.656733 0.000000 13 H 4.653134 2.488841 0.000000 14 H 1.145080 2.667279 4.828429 0.000000 15 S 1.795511 4.441051 6.249726 2.425733 0.000000 16 O 2.813443 5.100943 6.316625 3.524273 1.704157 17 O 2.634716 5.168780 7.096369 2.640807 1.446043 18 H 1.133966 2.542657 4.732661 1.809968 2.417289 19 H 3.835719 5.352444 5.847179 4.317296 3.473927 16 17 18 19 16 O 0.000000 17 O 2.500084 0.000000 18 H 3.632221 3.349304 0.000000 19 H 2.038971 3.962066 4.826940 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 3.219010 0.421477 0.084092 2 6 0 2.107729 1.262686 0.056791 3 6 0 0.801794 0.742589 0.005015 4 6 0 0.625533 -0.654389 -0.038231 5 6 0 1.753836 -1.496164 -0.003659 6 6 0 3.040235 -0.965007 0.060006 7 1 0 -0.170175 2.550598 -0.758982 8 1 0 4.224358 0.834743 0.125213 9 1 0 2.244902 2.342991 0.078572 10 6 0 -0.327880 1.771433 0.034676 11 6 0 -0.729741 -1.325466 -0.147892 12 1 0 1.611840 -2.574527 -0.025104 13 1 0 3.907870 -1.621013 0.090593 14 1 0 -0.857000 -1.974551 0.786829 15 16 0 -2.182624 -0.289650 -0.348078 16 8 0 -1.675026 1.324418 -0.144910 17 8 0 -3.073049 -0.538424 0.763810 18 1 0 -0.673813 -2.057725 -1.011923 19 1 0 -0.324495 2.302982 1.028069 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3164890 0.6711790 0.5396553 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8631975464 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002166 -0.000467 -0.000923 Ang= 0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009667 0.002335 0.003493 Ang= -1.21 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) = -0.649510564636E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001558224 -0.000840724 -0.000166708 2 6 0.001487187 0.000502512 0.000239277 3 6 0.011742480 0.008039632 0.000400281 4 6 0.016465289 0.008493772 -0.002309983 5 6 0.001426691 0.000565216 -0.000164084 6 6 -0.000100246 0.001203529 0.000128883 7 1 -0.001531059 0.007315874 0.003009156 8 1 0.000599579 -0.000864428 0.000036346 9 1 -0.000641434 -0.001252032 0.000104815 10 6 -0.008988683 0.002584265 0.004591856 11 6 -0.026941844 -0.010237853 0.009239313 12 1 -0.001163924 0.000124825 -0.000005007 13 1 -0.000535763 0.000850824 -0.000013911 14 1 0.005230544 -0.005263526 -0.012365220 15 16 0.007589000 -0.011901408 -0.013834693 16 8 -0.013466617 -0.008377924 -0.005151051 17 8 0.000619265 0.007710137 0.012464866 18 1 0.008700805 -0.004037570 0.008887416 19 1 -0.002049493 0.005384882 -0.005091553 ------------------------------------------------------------------- Cartesian Forces: Max 0.026941844 RMS 0.007227866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020380254 RMS 0.004590374 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00109 0.00193 0.00356 0.01086 0.01212 Eigenvalues --- 0.01845 0.02268 0.02384 0.02539 0.02719 Eigenvalues --- 0.02845 0.03117 0.03975 0.04264 0.04856 Eigenvalues --- 0.05622 0.07487 0.09126 0.10164 0.10925 Eigenvalues --- 0.10944 0.11067 0.11196 0.11299 0.11539 Eigenvalues --- 0.12234 0.14637 0.14914 0.15445 0.16700 Eigenvalues --- 0.16958 0.18734 0.22879 0.25812 0.26049 Eigenvalues --- 0.27073 0.27431 0.28021 0.28431 0.29744 Eigenvalues --- 0.30154 0.33253 0.44098 0.45253 0.45844 Eigenvalues --- 0.48781 0.56055 0.58242 0.58983 0.66224 Eigenvalues --- 0.71613 RFO step: Lambda=-8.39124402D-03 EMin=-1.09419307D-03 Quartic linear search produced a step of -0.00097. Iteration 1 RMS(Cart)= 0.07823353 RMS(Int)= 0.03484800 Iteration 2 RMS(Cart)= 0.02714686 RMS(Int)= 0.00445863 Iteration 3 RMS(Cart)= 0.00111883 RMS(Int)= 0.00438531 Iteration 4 RMS(Cart)= 0.00000522 RMS(Int)= 0.00438531 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00438531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63434 -0.00154 0.00000 -0.00548 -0.00510 2.62924 R2 2.64216 0.00151 0.00000 0.00917 0.01023 2.65238 R3 2.05555 0.00047 0.00000 0.00120 0.00120 2.05675 R4 2.65817 -0.00026 0.00000 0.00599 0.00533 2.66351 R5 2.05828 0.00073 0.00000 0.00156 0.00156 2.05984 R6 2.66209 -0.00950 0.00000 -0.02792 -0.03013 2.63197 R7 2.88798 -0.02000 0.00000 -0.04500 -0.04804 2.83995 R8 2.66099 -0.00029 0.00000 0.00917 0.00878 2.66977 R9 2.86537 -0.02038 0.00000 -0.03179 -0.02983 2.83554 R10 2.63276 -0.00056 0.00000 -0.00402 -0.00339 2.62937 R11 2.05580 0.00071 0.00000 0.00245 0.00245 2.05825 R12 2.05631 0.00051 0.00000 0.00137 0.00137 2.05767 R13 2.12278 -0.00706 0.00000 -0.01841 -0.01841 2.10437 R14 2.70361 -0.01612 0.00000 -0.00965 -0.01249 2.69112 R15 2.12910 -0.00721 0.00000 -0.02649 -0.02649 2.10261 R16 2.16389 -0.01429 0.00000 -0.03263 -0.03263 2.13126 R17 3.39302 0.00263 -0.00003 -0.00029 0.00339 3.39642 R18 2.14289 -0.01243 0.00000 -0.03053 -0.03053 2.11236 R19 3.22039 -0.00824 -0.00003 -0.06798 -0.06762 3.15277 R20 2.73263 0.01390 0.00000 0.06380 0.06380 2.79642 A1 2.08993 -0.00107 0.00000 -0.00258 -0.00248 2.08745 A2 2.10396 -0.00043 0.00000 -0.00333 -0.00338 2.10058 A3 2.08930 0.00150 0.00000 0.00591 0.00585 2.09515 A4 2.11496 -0.00062 0.00000 -0.00645 -0.00809 2.10687 A5 2.09177 -0.00093 0.00000 -0.00309 -0.00228 2.08949 A6 2.07645 0.00154 0.00000 0.00954 0.01036 2.08681 A7 2.07597 0.00219 0.00000 0.01358 0.01562 2.09159 A8 2.02266 -0.00257 0.00000 0.01048 0.01595 2.03860 A9 2.18427 0.00038 0.00000 -0.02471 -0.03253 2.15174 A10 2.08495 0.00043 0.00000 -0.00502 -0.00480 2.08016 A11 2.15669 0.00146 0.00000 0.01131 0.00685 2.16354 A12 2.04136 -0.00189 0.00000 -0.00639 -0.00227 2.03910 A13 2.10955 -0.00019 0.00000 0.00000 -0.00112 2.10843 A14 2.08001 0.00105 0.00000 0.00633 0.00688 2.08689 A15 2.09363 -0.00086 0.00000 -0.00634 -0.00577 2.08785 A16 2.09083 -0.00075 0.00000 0.00039 0.00071 2.09155 A17 2.08908 0.00126 0.00000 0.00442 0.00425 2.09333 A18 2.10327 -0.00052 0.00000 -0.00481 -0.00497 2.09830 A19 1.92780 0.00032 0.00000 0.01644 0.01621 1.94401 A20 2.07516 0.00267 0.00000 -0.04344 -0.05506 2.02009 A21 1.90976 -0.00013 0.00000 0.01527 0.01950 1.92925 A22 1.83405 -0.00350 0.00000 -0.03785 -0.02847 1.80558 A23 1.87055 0.00217 0.00000 0.02418 0.02321 1.89375 A24 1.83476 -0.00158 0.00000 0.03092 0.02861 1.86337 A25 1.86625 0.00193 0.00000 0.01696 0.02190 1.88815 A26 2.06689 -0.00029 0.00000 0.02474 0.02090 2.08779 A27 1.87215 0.00305 0.00000 0.01572 0.01315 1.88531 A28 1.90508 -0.00072 0.00000 -0.02713 -0.02657 1.87850 A29 1.83529 -0.00011 0.00000 -0.02439 -0.02518 1.81011 A30 1.90444 -0.00371 0.00000 -0.01091 -0.00999 1.89444 A31 1.86720 -0.00581 0.00002 -0.07132 -0.07579 1.79141 A32 1.88945 -0.00514 0.00001 -0.15134 -0.14514 1.74431 A33 1.82832 0.00420 0.00004 0.16178 0.15302 1.98133 A34 2.20354 0.00142 -0.00001 0.08739 0.06525 2.26879 D1 -0.00014 -0.00008 0.00000 0.00049 0.00104 0.00090 D2 3.13833 -0.00003 0.00000 -0.00104 -0.00181 3.13651 D3 -3.14043 -0.00004 0.00000 0.00062 0.00139 -3.13904 D4 -0.00196 0.00001 0.00000 -0.00090 -0.00146 -0.00342 D5 0.01040 -0.00006 0.00000 0.00312 0.00401 0.01441 D6 -3.13180 0.00001 0.00000 0.00301 0.00276 -3.12905 D7 -3.13249 -0.00010 0.00000 0.00298 0.00365 -3.12884 D8 0.00849 -0.00003 0.00000 0.00287 0.00240 0.01089 D9 -0.01535 0.00016 0.00000 -0.00417 -0.00634 -0.02169 D10 3.10150 0.00011 0.00001 -0.03177 -0.03358 3.06791 D11 3.12934 0.00012 0.00000 -0.00264 -0.00347 3.12587 D12 -0.03700 0.00007 0.00001 -0.03023 -0.03072 -0.06771 D13 0.02047 -0.00015 0.00000 0.00399 0.00621 0.02668 D14 -3.10019 -0.00043 0.00000 0.00964 0.01656 -3.08362 D15 -3.09390 -0.00006 -0.00001 0.03374 0.03450 -3.05939 D16 0.06863 -0.00034 -0.00001 0.03939 0.04485 0.11348 D17 0.91592 0.00161 0.00002 -0.17938 -0.17445 0.74147 D18 3.03722 -0.00087 0.00002 -0.25096 -0.24000 2.79722 D19 -1.13927 -0.00116 0.00002 -0.22796 -0.22602 -1.36529 D20 -2.25216 0.00158 0.00002 -0.20825 -0.20192 -2.45407 D21 -0.13085 -0.00090 0.00002 -0.27984 -0.26747 -0.39832 D22 1.97584 -0.00119 0.00002 -0.25684 -0.25349 1.72235 D23 -0.01057 0.00006 0.00000 -0.00024 -0.00095 -0.01152 D24 3.12874 -0.00003 0.00000 -0.00406 -0.00344 3.12530 D25 3.11145 0.00036 0.00000 -0.00532 -0.01046 3.10099 D26 -0.03242 0.00027 0.00000 -0.00913 -0.01295 -0.04537 D27 -2.08199 0.00087 -0.00001 0.09059 0.08680 -1.99520 D28 0.07679 0.00133 -0.00001 0.08643 0.08534 0.16213 D29 2.23978 -0.00129 -0.00002 0.10345 0.09925 2.33903 D30 1.08005 0.00057 -0.00001 0.09610 0.09696 1.17701 D31 -3.04435 0.00104 -0.00001 0.09194 0.09550 -2.94885 D32 -0.88136 -0.00158 -0.00002 0.10896 0.10941 -0.77195 D33 -0.00503 0.00005 0.00000 -0.00330 -0.00412 -0.00916 D34 3.13718 -0.00003 0.00000 -0.00319 -0.00287 3.13430 D35 3.13886 0.00014 0.00000 0.00053 -0.00165 3.13721 D36 -0.00212 0.00006 0.00000 0.00064 -0.00040 -0.00251 D37 0.03605 0.00046 -0.00001 0.39561 0.39762 0.43367 D38 2.20387 -0.00021 -0.00001 0.35500 0.36102 2.56489 D39 -2.10829 0.00014 -0.00001 0.37907 0.38637 -1.72191 D40 -0.13836 -0.00089 0.00002 0.01335 0.00593 -0.13243 D41 -2.10021 -0.00053 -0.00005 -0.06796 -0.07490 -2.17510 D42 2.00106 0.00090 0.00002 0.03184 0.02851 2.02956 D43 0.03920 0.00126 -0.00004 -0.04947 -0.05231 -0.01311 D44 -2.28530 -0.00162 0.00002 -0.01762 -0.01966 -2.30496 D45 2.03604 -0.00126 -0.00004 -0.09893 -0.10048 1.93555 D46 0.08593 0.00017 -0.00001 -0.25991 -0.25869 -0.17277 D47 2.08926 -0.00622 0.00004 -0.38772 -0.39639 1.69287 Item Value Threshold Converged? Maximum Force 0.020380 0.000450 NO RMS Force 0.004590 0.000300 NO Maximum Displacement 0.434890 0.001800 NO RMS Displacement 0.097820 0.001200 NO Predicted change in Energy=-7.207450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.022242 -0.516184 1.348393 2 6 0 -4.631209 -0.487282 1.350691 3 6 0 -3.936700 0.738043 1.403905 4 6 0 -4.646243 1.936276 1.428664 5 6 0 -6.058567 1.900618 1.432703 6 6 0 -6.740836 0.688451 1.398549 7 1 0 -2.025807 -0.114708 0.820572 8 1 0 -6.552576 -1.465826 1.309561 9 1 0 -4.071240 -1.421852 1.316594 10 6 0 -2.438797 0.664349 1.500704 11 6 0 -4.003010 3.291827 1.412921 12 1 0 -6.619692 2.833489 1.467447 13 1 0 -7.829534 0.671768 1.408850 14 1 0 -4.221002 3.796281 2.397791 15 16 0 -2.237538 3.433881 1.107567 16 8 0 -1.735667 1.842830 1.120188 17 8 0 -1.830100 4.191249 2.311812 18 1 0 -4.544844 3.923039 0.666268 19 1 0 -2.126147 0.426115 2.541613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391335 0.000000 3 C 2.434266 1.409466 0.000000 4 C 2.813250 2.424858 1.392777 0.000000 5 C 2.418545 2.783190 2.419656 1.412780 0.000000 6 C 1.403580 2.415609 2.804580 2.438298 1.391405 7 H 4.051082 2.684764 2.172320 3.382750 4.549660 8 H 1.088385 2.156593 3.421805 3.901613 3.404725 9 H 2.151198 1.090022 2.165841 3.408843 3.873210 10 C 3.775967 2.481013 1.502835 2.548687 3.825666 11 C 4.310732 3.831471 2.554661 1.500505 2.482171 12 H 3.404619 3.872366 3.404905 2.168178 1.089181 13 H 2.163606 3.402361 3.893401 3.425305 2.155682 14 H 4.789890 4.428724 3.228228 2.140013 2.810974 15 S 5.475855 4.600466 3.200393 2.854433 4.129997 16 O 4.898137 3.723804 2.479031 2.928369 4.334567 17 O 6.376688 5.537022 4.145683 3.714232 4.888738 18 H 4.728075 4.463947 3.325379 2.130435 2.639879 19 H 4.182255 2.920261 2.160968 3.141676 4.343705 6 7 8 9 10 6 C 0.000000 7 H 4.817741 0.000000 8 H 2.164317 4.749344 0.000000 9 H 3.403944 2.477592 2.481736 0.000000 10 C 4.303319 1.113585 4.636524 2.655372 0.000000 11 C 3.778025 3.983051 5.398725 4.715157 3.059102 12 H 2.149561 5.496735 4.302737 4.962387 4.710218 13 H 1.088874 5.886243 2.491944 4.303083 5.391524 14 H 4.123913 4.754192 5.857495 5.331072 3.713491 15 S 5.282212 3.566466 6.532035 5.194641 2.804526 16 O 5.144103 2.001476 5.846852 4.018909 1.424079 17 O 6.100736 4.561071 7.436987 6.125363 3.669800 18 H 3.977584 4.761592 5.786594 5.405097 3.968724 19 H 4.761384 1.806804 4.968971 2.949414 1.112653 11 12 13 14 15 11 C 0.000000 12 H 2.657079 0.000000 13 H 4.637565 2.477941 0.000000 14 H 1.127814 2.747038 4.874637 0.000000 15 S 1.797307 4.437709 6.244234 2.393772 0.000000 16 O 2.706682 4.995567 6.212079 3.409565 1.668375 17 O 2.517638 5.049421 7.013935 2.424831 1.479804 18 H 1.117812 2.476691 4.680959 1.766101 2.399517 19 H 3.606781 5.209725 5.819976 3.970784 3.333999 16 17 18 19 16 O 0.000000 17 O 2.635139 0.000000 18 H 3.524881 3.185842 0.000000 19 H 2.044506 3.783739 4.647095 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 3.220565 0.376687 0.042995 2 6 0 2.132067 1.243102 0.060611 3 6 0 0.814120 0.743616 0.049343 4 6 0 0.594279 -0.630590 -0.005918 5 6 0 1.703286 -1.505763 -0.017069 6 6 0 3.002873 -1.009575 0.012591 7 1 0 -0.094683 2.650149 -0.458773 8 1 0 4.235829 0.768725 0.054229 9 1 0 2.298914 2.319904 0.089034 10 6 0 -0.293791 1.751981 0.168699 11 6 0 -0.765386 -1.259080 -0.094392 12 1 0 1.538394 -2.582034 -0.044759 13 1 0 3.850654 -1.692884 0.010528 14 1 0 -0.947904 -1.838255 0.855981 15 16 0 -2.205334 -0.223792 -0.386003 16 8 0 -1.576059 1.317192 -0.272606 17 8 0 -3.036661 -0.609233 0.775957 18 1 0 -0.730194 -2.049658 -0.883854 19 1 0 -0.411976 2.078787 1.225689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3361372 0.6772697 0.5470744 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2510716739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.008857 -0.000224 0.006674 Ang= -1.27 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) = -0.699218109528E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154884 0.000576730 -0.000195625 2 6 -0.000916247 -0.000368054 0.000332565 3 6 0.005322813 -0.004116500 0.001830356 4 6 0.002146138 0.011620109 -0.003807885 5 6 -0.000967735 -0.000503832 -0.000200329 6 6 0.001017281 0.000107058 0.000077937 7 1 0.001391683 0.002912480 -0.000458608 8 1 0.000044894 0.000091308 0.000037770 9 1 -0.000147432 0.000009694 0.000046850 10 6 -0.002224661 0.005157870 0.005055114 11 6 -0.023114405 -0.004296641 0.001755581 12 1 -0.000022461 -0.000110725 -0.000041307 13 1 0.000015556 0.000017189 -0.000022276 14 1 0.001360134 -0.002138250 -0.003103838 15 16 0.005736286 -0.000936057 0.016083772 16 8 0.004354335 -0.001506622 -0.008195106 17 8 0.002685729 -0.007442788 -0.010522012 18 1 0.003574947 -0.000340438 0.001482881 19 1 -0.000411738 0.001267469 -0.000155841 ------------------------------------------------------------------- Cartesian Forces: Max 0.023114405 RMS 0.004986406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011632455 RMS 0.003007381 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.97D-03 DEPred=-7.21D-03 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 8.4853D-01 3.2022D+00 Trust test= 6.90D-01 RLast= 1.07D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00194 0.00196 0.00361 0.01086 0.01212 Eigenvalues --- 0.01853 0.02254 0.02401 0.02538 0.02719 Eigenvalues --- 0.03112 0.03284 0.03948 0.04332 0.04609 Eigenvalues --- 0.05480 0.08480 0.09139 0.09817 0.10942 Eigenvalues --- 0.11003 0.11062 0.11094 0.11302 0.11831 Eigenvalues --- 0.11949 0.14369 0.14907 0.15405 0.16888 Eigenvalues --- 0.17998 0.20188 0.23671 0.25752 0.25814 Eigenvalues --- 0.26228 0.27090 0.27440 0.28418 0.28862 Eigenvalues --- 0.29858 0.30543 0.44011 0.44893 0.45846 Eigenvalues --- 0.48726 0.51804 0.58191 0.58757 0.60292 Eigenvalues --- 0.69428 RFO step: Lambda=-5.40485518D-03 EMin=-1.94473403D-03 Quartic linear search produced a step of -0.04400. Iteration 1 RMS(Cart)= 0.08541096 RMS(Int)= 0.03508549 Iteration 2 RMS(Cart)= 0.03686121 RMS(Int)= 0.00371712 Iteration 3 RMS(Cart)= 0.00144713 RMS(Int)= 0.00351292 Iteration 4 RMS(Cart)= 0.00000341 RMS(Int)= 0.00351291 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00351291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62924 -0.00034 0.00022 -0.00051 0.00018 2.62942 R2 2.65238 -0.00045 -0.00045 0.00323 0.00410 2.65648 R3 2.05675 -0.00010 -0.00005 0.00008 0.00003 2.05678 R4 2.66351 0.00048 -0.00023 -0.00038 -0.00146 2.66205 R5 2.05984 -0.00009 -0.00007 0.00035 0.00028 2.06012 R6 2.63197 0.00528 0.00133 0.00296 0.00322 2.63518 R7 2.83995 0.00008 0.00211 -0.01800 -0.01860 2.82135 R8 2.66977 0.00009 -0.00039 0.00124 0.00040 2.67017 R9 2.83554 -0.01029 0.00131 -0.01128 -0.00691 2.82863 R10 2.62937 -0.00094 0.00015 0.00011 0.00111 2.63048 R11 2.05825 -0.00008 -0.00011 0.00028 0.00017 2.05842 R12 2.05767 -0.00002 -0.00006 0.00028 0.00022 2.05790 R13 2.10437 -0.00124 0.00081 -0.00466 -0.00385 2.10052 R14 2.69112 -0.00526 0.00055 -0.00807 -0.01082 2.68030 R15 2.10261 -0.00053 0.00117 -0.00903 -0.00786 2.09475 R16 2.13126 -0.00393 0.00144 -0.02395 -0.02252 2.10874 R17 3.39642 0.01086 -0.00015 0.01829 0.02129 3.41771 R18 2.11236 -0.00292 0.00134 -0.01263 -0.01129 2.10107 R19 3.15277 -0.00580 0.00297 -0.01906 -0.01724 3.13554 R20 2.79642 -0.01163 -0.00281 -0.04948 -0.05229 2.74414 A1 2.08745 0.00080 0.00011 0.00038 0.00070 2.08815 A2 2.10058 -0.00039 0.00015 -0.00177 -0.00172 2.09886 A3 2.09515 -0.00041 -0.00026 0.00138 0.00102 2.09617 A4 2.10687 0.00036 0.00036 -0.00356 -0.00519 2.10168 A5 2.08949 -0.00030 0.00010 -0.00057 0.00052 2.09001 A6 2.08681 -0.00006 -0.00046 0.00413 0.00467 2.09148 A7 2.09159 -0.00183 -0.00069 0.00518 0.00692 2.09850 A8 2.03860 -0.00046 -0.00070 0.01610 0.02358 2.06218 A9 2.15174 0.00232 0.00143 -0.02269 -0.03217 2.11957 A10 2.08016 0.00036 0.00021 -0.00300 -0.00282 2.07733 A11 2.16354 -0.00145 -0.00030 -0.00494 -0.01037 2.15316 A12 2.03910 0.00113 0.00010 0.00790 0.01316 2.05226 A13 2.10843 -0.00031 0.00005 -0.00099 -0.00215 2.10628 A14 2.08689 0.00023 -0.00030 0.00226 0.00257 2.08946 A15 2.08785 0.00007 0.00025 -0.00127 -0.00042 2.08744 A16 2.09155 0.00062 -0.00003 0.00196 0.00253 2.09407 A17 2.09333 -0.00029 -0.00019 0.00052 0.00003 2.09336 A18 2.09830 -0.00033 0.00022 -0.00248 -0.00256 2.09574 A19 1.94401 -0.00045 -0.00071 0.01192 0.01570 1.95971 A20 2.02009 0.00319 0.00242 -0.04517 -0.06098 1.95911 A21 1.92925 0.00081 -0.00086 0.01699 0.01925 1.94851 A22 1.80558 -0.00443 0.00125 -0.02500 -0.01816 1.78742 A23 1.89375 0.00086 -0.00102 0.00821 0.00594 1.89970 A24 1.86337 -0.00030 -0.00126 0.03387 0.03854 1.90192 A25 1.88815 0.00044 -0.00096 0.01151 0.01020 1.89836 A26 2.08779 -0.00478 -0.00092 -0.02345 -0.02672 2.06107 A27 1.88531 0.00449 -0.00058 0.02570 0.02636 1.91167 A28 1.87850 0.00140 0.00117 0.01441 0.01623 1.89473 A29 1.81011 -0.00010 0.00111 0.00283 0.00363 1.81373 A30 1.89444 -0.00090 0.00044 -0.02757 -0.02611 1.86833 A31 1.79141 0.00729 0.00333 -0.00528 -0.01163 1.77978 A32 1.74431 0.00800 0.00639 0.03987 0.04614 1.79046 A33 1.98133 -0.00476 -0.00673 -0.00210 -0.00563 1.97570 A34 2.26879 -0.00777 -0.00287 -0.04027 -0.06067 2.20812 D1 0.00090 -0.00006 -0.00005 -0.00021 -0.00035 0.00055 D2 3.13651 0.00033 0.00008 -0.00081 -0.00080 3.13572 D3 -3.13904 -0.00014 -0.00006 0.00019 0.00008 -3.13896 D4 -0.00342 0.00025 0.00006 -0.00041 -0.00037 -0.00379 D5 0.01441 -0.00017 -0.00018 0.00168 0.00148 0.01590 D6 -3.12905 0.00005 -0.00012 0.00088 0.00080 -3.12824 D7 -3.12884 -0.00008 -0.00016 0.00128 0.00106 -3.12778 D8 0.01089 0.00013 -0.00011 0.00048 0.00037 0.01127 D9 -0.02169 0.00037 0.00028 -0.00083 -0.00042 -0.02211 D10 3.06791 0.00108 0.00148 -0.03070 -0.02938 3.03854 D11 3.12587 -0.00002 0.00015 -0.00022 0.00004 3.12591 D12 -0.06771 0.00069 0.00135 -0.03009 -0.02891 -0.09662 D13 0.02668 -0.00038 -0.00027 0.00035 0.00002 0.02671 D14 -3.08362 -0.00181 -0.00073 0.00208 0.00088 -3.08274 D15 -3.05939 -0.00104 -0.00152 0.03097 0.02816 -3.03123 D16 0.11348 -0.00247 -0.00197 0.03270 0.02902 0.14250 D17 0.74147 0.00074 0.00768 -0.21171 -0.20238 0.53909 D18 2.79722 -0.00319 0.01056 -0.26698 -0.25543 2.54180 D19 -1.36529 -0.00060 0.00994 -0.24157 -0.23463 -1.59992 D20 -2.45407 0.00134 0.00888 -0.24174 -0.23040 -2.68447 D21 -0.39832 -0.00259 0.01177 -0.29702 -0.28345 -0.68177 D22 1.72235 0.00000 0.01115 -0.27161 -0.26265 1.45971 D23 -0.01152 0.00011 0.00004 0.00121 0.00124 -0.01028 D24 3.12530 -0.00022 0.00015 0.00024 0.00036 3.12566 D25 3.10099 0.00139 0.00046 -0.00061 0.00004 3.10103 D26 -0.04537 0.00106 0.00057 -0.00158 -0.00085 -0.04622 D27 -1.99520 0.00212 -0.00382 0.11878 0.11573 -1.87946 D28 0.16213 0.00078 -0.00375 0.13100 0.12652 0.28865 D29 2.33903 -0.00014 -0.00437 0.09757 0.09315 2.43218 D30 1.17701 0.00074 -0.00427 0.12065 0.11684 1.29384 D31 -2.94885 -0.00061 -0.00420 0.13286 0.12762 -2.82123 D32 -0.77195 -0.00153 -0.00481 0.09944 0.09425 -0.67770 D33 -0.00916 0.00016 0.00018 -0.00216 -0.00191 -0.01106 D34 3.13430 -0.00005 0.00013 -0.00136 -0.00122 3.13308 D35 3.13721 0.00049 0.00007 -0.00120 -0.00103 3.13618 D36 -0.00251 0.00028 0.00002 -0.00040 -0.00035 -0.00286 D37 0.43367 0.00442 -0.01749 0.42515 0.40294 0.83661 D38 2.56489 0.00253 -0.01588 0.39570 0.37715 2.94203 D39 -1.72191 0.00143 -0.01700 0.40741 0.39094 -1.33097 D40 -0.13243 0.00187 -0.00026 -0.03609 -0.03403 -0.16646 D41 -2.17510 0.00197 0.00330 -0.04581 -0.04009 -2.21520 D42 2.02956 0.00009 -0.00125 -0.02519 -0.02611 2.00346 D43 -0.01311 0.00019 0.00230 -0.03490 -0.03218 -0.04529 D44 -2.30496 0.00023 0.00087 -0.02800 -0.02672 -2.33168 D45 1.93555 0.00033 0.00442 -0.03771 -0.03279 1.90277 D46 -0.17277 -0.00442 0.01138 -0.25101 -0.23500 -0.40776 D47 1.69287 0.00685 0.01744 -0.20867 -0.19010 1.50277 Item Value Threshold Converged? Maximum Force 0.011632 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.547716 0.001800 NO RMS Displacement 0.116784 0.001200 NO Predicted change in Energy=-4.897298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.017717 -0.525823 1.290444 2 6 0 -4.626958 -0.490165 1.314796 3 6 0 -3.946615 0.739600 1.410890 4 6 0 -4.661592 1.935987 1.456012 5 6 0 -6.073762 1.891797 1.436887 6 6 0 -6.745344 0.674848 1.361696 7 1 0 -2.001123 -0.166669 1.069063 8 1 0 -6.540721 -1.477623 1.218610 9 1 0 -4.061031 -1.420615 1.265185 10 6 0 -2.462165 0.713038 1.568153 11 6 0 -4.010585 3.283557 1.484295 12 1 0 -6.643727 2.818709 1.486741 13 1 0 -7.834074 0.651778 1.355595 14 1 0 -4.127849 3.717563 2.505625 15 16 0 -2.270149 3.398735 1.006210 16 8 0 -1.832927 1.800972 0.910744 17 8 0 -1.676039 4.087743 2.138022 18 1 0 -4.575310 3.982978 0.830019 19 1 0 -2.164064 0.715954 2.635807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391429 0.000000 3 C 2.430076 1.408696 0.000000 4 C 2.815493 2.430505 1.394479 0.000000 5 C 2.422700 2.789604 2.419296 1.412990 0.000000 6 C 1.405749 2.418060 2.799910 2.437496 1.391992 7 H 4.038691 2.657075 2.173271 3.413062 4.578097 8 H 1.088401 2.155647 3.417958 3.903872 3.408620 9 H 2.151723 1.090171 2.168144 3.415240 3.879774 10 C 3.775427 2.489622 1.492993 2.519060 3.801360 11 C 4.310166 3.827482 2.545819 1.496848 2.489165 12 H 3.408272 3.878862 3.406298 2.170023 1.089271 13 H 2.165674 3.404598 3.888844 3.424020 2.154751 14 H 4.801520 4.401381 3.177979 2.135552 2.874404 15 S 5.433895 4.557776 3.169432 2.839182 4.113856 16 O 4.803188 3.635819 2.417506 2.883903 4.274314 17 O 6.391678 5.508436 4.110267 3.742823 4.965253 18 H 4.756240 4.499632 3.354426 2.142308 2.643234 19 H 4.266457 3.043951 2.162976 3.019610 4.255086 6 7 8 9 10 6 C 0.000000 7 H 4.827154 0.000000 8 H 2.166905 4.727464 0.000000 9 H 3.406731 2.419517 2.480783 0.000000 10 C 4.288322 1.111546 4.642822 2.683400 0.000000 11 C 3.781441 4.014276 5.398241 4.709542 3.002033 12 H 2.149907 5.535406 4.305923 4.969032 4.682515 13 H 1.088991 5.897056 2.495170 4.305675 5.376461 14 H 4.173483 4.655527 5.870972 5.286211 3.560973 15 S 5.251028 3.576092 6.485504 5.147860 2.750567 16 O 5.059976 1.981153 5.745197 3.933026 1.418354 17 O 6.160226 4.398679 7.448742 6.065644 3.511607 18 H 3.991923 4.889085 5.816529 5.445426 3.962668 19 H 4.755331 1.805619 5.096602 3.168913 1.108494 11 12 13 14 15 11 C 0.000000 12 H 2.673860 0.000000 13 H 4.643478 2.475826 0.000000 14 H 1.115897 2.859319 4.945473 0.000000 15 S 1.808576 4.437964 6.214909 2.408515 0.000000 16 O 2.696148 4.950895 6.126361 3.388751 1.659255 17 O 2.554248 5.168418 7.095029 2.506699 1.452136 18 H 1.111837 2.462753 4.689633 1.754514 2.384565 19 H 3.365740 5.080287 5.813094 3.589297 3.140725 16 17 18 19 16 O 0.000000 17 O 2.600029 0.000000 18 H 3.505472 3.182393 0.000000 19 H 2.064645 3.443097 4.443920 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 3.203572 0.421199 -0.016627 2 6 0 2.099466 1.265979 0.041416 3 6 0 0.796069 0.733832 0.090405 4 6 0 0.599240 -0.646220 0.054540 5 6 0 1.725290 -1.498130 0.001613 6 6 0 3.013545 -0.971609 -0.026954 7 1 0 -0.142409 2.678779 -0.153616 8 1 0 4.209559 0.835157 -0.051917 9 1 0 2.245052 2.346299 0.055068 10 6 0 -0.343499 1.678208 0.286788 11 6 0 -0.754527 -1.284352 0.028918 12 1 0 1.585064 -2.578256 -0.011713 13 1 0 3.874660 -1.637424 -0.059706 14 1 0 -0.949507 -1.752764 1.022799 15 16 0 -2.173974 -0.253035 -0.409833 16 8 0 -1.508179 1.266782 -0.410332 17 8 0 -3.083834 -0.478608 0.699207 18 1 0 -0.746636 -2.144695 -0.675304 19 1 0 -0.591019 1.802621 1.360107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4020155 0.6803187 0.5538934 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 340.3358341993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006333 0.002443 -0.002410 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747272474885E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001217800 0.002173572 -0.000262779 2 6 -0.001271011 0.000492712 0.000063478 3 6 -0.001899818 -0.006245094 0.005507021 4 6 -0.001976997 0.010258336 -0.005282322 5 6 -0.000241307 -0.000563829 -0.000631728 6 6 0.001998197 -0.001308117 -0.000043612 7 1 0.001340495 0.000113482 -0.000061669 8 1 -0.000161644 0.000340949 0.000044592 9 1 0.000032363 0.000454126 0.000024396 10 6 0.003128847 0.000426384 0.002251511 11 6 -0.015843333 -0.003992447 0.003735378 12 1 0.000303245 -0.000192816 -0.000076222 13 1 0.000152644 -0.000214044 0.000005731 14 1 0.000728872 -0.000426233 0.000475581 15 16 -0.000658000 -0.005647282 -0.006834715 16 8 0.007996140 -0.000251595 -0.008062645 17 8 0.007037278 0.003857791 0.008458644 18 1 0.000715450 -0.000035722 0.000036293 19 1 -0.000163620 0.000759827 0.000653066 ------------------------------------------------------------------- Cartesian Forces: Max 0.015843333 RMS 0.003905466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011302364 RMS 0.002469042 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.81D-03 DEPred=-4.90D-03 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0304D+00 Trust test= 9.81D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03692 0.00128 0.00276 0.00568 0.01086 Eigenvalues --- 0.01215 0.01869 0.02275 0.02409 0.02540 Eigenvalues --- 0.02721 0.03116 0.03914 0.04086 0.04409 Eigenvalues --- 0.05106 0.05911 0.09106 0.09444 0.10651 Eigenvalues --- 0.10942 0.11050 0.11092 0.11370 0.11501 Eigenvalues --- 0.13257 0.14145 0.14915 0.15396 0.16845 Eigenvalues --- 0.17865 0.22406 0.24950 0.25809 0.25999 Eigenvalues --- 0.26316 0.27085 0.27443 0.28419 0.28812 Eigenvalues --- 0.29825 0.31919 0.41067 0.44499 0.45617 Eigenvalues --- 0.48159 0.51766 0.55296 0.58919 0.60352 Eigenvalues --- 0.69402 RFO step: Lambda=-3.97331387D-02 EMin=-3.69163186D-02 I= 1 Eig= -3.69D-02 Dot1= -6.13D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.13D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.87D-03. Quartic linear search produced a step of 0.37336. Iteration 1 RMS(Cart)= 0.10624003 RMS(Int)= 0.01199204 Iteration 2 RMS(Cart)= 0.01217457 RMS(Int)= 0.00454016 Iteration 3 RMS(Cart)= 0.00010608 RMS(Int)= 0.00453963 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00453963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62942 0.00016 0.00007 -0.00042 -0.00006 2.62936 R2 2.65648 -0.00265 0.00153 -0.00993 -0.00739 2.64909 R3 2.05678 -0.00022 0.00001 0.00020 0.00021 2.05699 R4 2.66205 -0.00027 -0.00054 -0.00066 -0.00193 2.66012 R5 2.06012 -0.00037 0.00011 0.00164 0.00175 2.06187 R6 2.63518 0.00649 0.00120 0.03265 0.03117 2.66636 R7 2.82135 0.00814 -0.00694 -0.01820 -0.02905 2.79230 R8 2.67017 -0.00098 0.00015 -0.00038 -0.00050 2.66966 R9 2.82863 -0.00690 -0.00258 -0.09928 -0.09980 2.72883 R10 2.63048 -0.00118 0.00041 -0.00298 -0.00184 2.62864 R11 2.05842 -0.00033 0.00006 0.00106 0.00112 2.05955 R12 2.05790 -0.00015 0.00008 0.00212 0.00220 2.06010 R13 2.10052 0.00049 -0.00144 -0.01550 -0.01694 2.08357 R14 2.68030 0.00359 -0.00404 -0.03253 -0.03408 2.64622 R15 2.09475 0.00059 -0.00293 -0.02326 -0.02619 2.06856 R16 2.10874 0.00019 -0.00841 -0.10305 -0.11146 1.99728 R17 3.41771 0.01014 0.00795 0.09602 0.10503 3.52274 R18 2.10107 -0.00041 -0.00422 -0.06940 -0.07362 2.02745 R19 3.13554 0.00069 -0.00644 0.01014 0.00351 3.13905 R20 2.74414 0.01130 -0.01952 0.02152 0.00199 2.74613 A1 2.08815 0.00095 0.00026 0.00135 0.00156 2.08971 A2 2.09886 -0.00016 -0.00064 -0.00999 -0.01061 2.08825 A3 2.09617 -0.00079 0.00038 0.00864 0.00905 2.10522 A4 2.10168 0.00069 -0.00194 0.00715 0.00331 2.10499 A5 2.09001 -0.00007 0.00019 -0.01815 -0.01711 2.07290 A6 2.09148 -0.00062 0.00174 0.01111 0.01372 2.10520 A7 2.09850 -0.00270 0.00258 -0.01052 -0.00538 2.09312 A8 2.06218 0.00125 0.00880 -0.03404 -0.01724 2.04495 A9 2.11957 0.00152 -0.01201 0.04748 0.02446 2.14404 A10 2.07733 0.00043 -0.00105 -0.00422 -0.00555 2.07179 A11 2.15316 -0.00079 -0.00387 0.00675 -0.00263 2.15053 A12 2.05226 0.00041 0.00491 -0.00034 0.00758 2.05984 A13 2.10628 -0.00006 -0.00080 0.00413 0.00238 2.10865 A14 2.08946 -0.00013 0.00096 0.00621 0.00761 2.09707 A15 2.08744 0.00018 -0.00016 -0.01041 -0.01016 2.07728 A16 2.09407 0.00071 0.00094 0.00270 0.00401 2.09809 A17 2.09336 -0.00058 0.00001 0.00752 0.00731 2.10068 A18 2.09574 -0.00013 -0.00096 -0.01019 -0.01137 2.08437 A19 1.95971 0.00060 0.00586 0.00252 0.01234 1.97206 A20 1.95911 0.00126 -0.02277 0.05308 0.01827 1.97738 A21 1.94851 -0.00027 0.00719 0.01399 0.02011 1.96861 A22 1.78742 -0.00219 -0.00678 -0.11823 -0.12409 1.66333 A23 1.89970 0.00009 0.00222 0.04839 0.04864 1.94834 A24 1.90192 0.00037 0.01439 -0.00905 0.01091 1.91282 A25 1.89836 -0.00018 0.00381 0.03811 0.04184 1.94020 A26 2.06107 -0.00198 -0.00997 -0.09509 -0.10443 1.95664 A27 1.91167 0.00186 0.00984 0.13901 0.13868 2.05035 A28 1.89473 0.00057 0.00606 0.03231 0.03629 1.93102 A29 1.81373 0.00018 0.00135 0.00849 0.00428 1.81801 A30 1.86833 -0.00020 -0.00975 -0.11238 -0.11275 1.75558 A31 1.77978 0.00603 -0.00434 0.12761 0.11019 1.88997 A32 1.79046 0.00273 0.01723 0.17075 0.19523 1.98569 A33 1.97570 -0.00300 -0.00210 -0.14794 -0.16453 1.81117 A34 2.20812 -0.00768 -0.02265 -0.15535 -0.18399 2.02413 D1 0.00055 -0.00009 -0.00013 -0.00805 -0.00815 -0.00760 D2 3.13572 0.00046 -0.00030 0.01239 0.01319 -3.13428 D3 -3.13896 -0.00019 0.00003 -0.00964 -0.01021 3.13402 D4 -0.00379 0.00036 -0.00014 0.01080 0.01113 0.00734 D5 0.01590 -0.00016 0.00055 -0.00992 -0.01042 0.00547 D6 -3.12824 0.00009 0.00030 0.00318 0.00309 -3.12515 D7 -3.12778 -0.00006 0.00039 -0.00836 -0.00837 -3.13615 D8 0.01127 0.00019 0.00014 0.00474 0.00515 0.01642 D9 -0.02211 0.00042 -0.00016 0.02396 0.02565 0.00353 D10 3.03854 0.00148 -0.01097 0.06648 0.05805 3.09658 D11 3.12591 -0.00013 0.00001 0.00360 0.00403 3.12994 D12 -0.09662 0.00093 -0.01080 0.04612 0.03643 -0.06020 D13 0.02671 -0.00040 0.00001 -0.02126 -0.02410 0.00261 D14 -3.08274 -0.00204 0.00033 -0.10380 -0.10599 3.09445 D15 -3.03123 -0.00148 0.01052 -0.06124 -0.05635 -3.08758 D16 0.14250 -0.00312 0.01083 -0.14378 -0.13823 0.00427 D17 0.53909 -0.00085 -0.07556 0.09323 0.01650 0.55559 D18 2.54180 -0.00242 -0.09537 -0.01965 -0.11913 2.42267 D19 -1.59992 -0.00121 -0.08760 0.01786 -0.07470 -1.67462 D20 -2.68447 0.00002 -0.08602 0.13340 0.04839 -2.63608 D21 -0.68177 -0.00154 -0.10583 0.02052 -0.08724 -0.76900 D22 1.45971 -0.00034 -0.09806 0.05803 -0.04281 1.41689 D23 -0.01028 0.00007 0.00046 0.00297 0.00555 -0.00473 D24 3.12566 -0.00028 0.00014 -0.01068 -0.00975 3.11590 D25 3.10103 0.00160 0.00001 0.08088 0.08298 -3.09918 D26 -0.04622 0.00125 -0.00032 0.06723 0.06767 0.02146 D27 -1.87946 0.00203 0.04321 0.07543 0.11851 -1.76095 D28 0.28865 0.00113 0.04724 0.07958 0.12192 0.41057 D29 2.43218 0.00095 0.03478 -0.02696 -0.00102 2.43116 D30 1.29384 0.00040 0.04362 -0.00594 0.03737 1.33121 D31 -2.82123 -0.00050 0.04765 -0.00179 0.04078 -2.78045 D32 -0.67770 -0.00068 0.03519 -0.10833 -0.08215 -0.75986 D33 -0.01106 0.00019 -0.00071 0.01261 0.01178 0.00072 D34 3.13308 -0.00006 -0.00046 -0.00053 -0.00164 3.13144 D35 3.13618 0.00055 -0.00039 0.02619 0.02686 -3.12014 D36 -0.00286 0.00030 -0.00013 0.01305 0.01344 0.01058 D37 0.83661 0.00103 0.15044 -0.00290 0.13908 0.97568 D38 2.94203 0.00104 0.14081 -0.04508 0.09037 3.03241 D39 -1.33097 0.00023 0.14596 -0.05109 0.09108 -1.23989 D40 -0.16646 0.00144 -0.01270 0.01461 0.00605 -0.16041 D41 -2.21520 0.00155 -0.01497 0.06838 0.05106 -2.16414 D42 2.00346 0.00017 -0.00975 0.02183 0.01275 2.01620 D43 -0.04529 0.00028 -0.01201 0.07559 0.05776 0.01248 D44 -2.33168 0.00055 -0.00998 -0.00768 -0.02139 -2.35307 D45 1.90277 0.00065 -0.01224 0.04609 0.02362 1.92639 D46 -0.40776 -0.00246 -0.08774 -0.02755 -0.11022 -0.51798 D47 1.50277 0.00274 -0.07098 0.18091 0.09469 1.59745 Item Value Threshold Converged? Maximum Force 0.011302 0.000450 NO RMS Force 0.002469 0.000300 NO Maximum Displacement 0.531512 0.001800 NO RMS Displacement 0.109298 0.001200 NO Predicted change in Energy=-1.321233D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.991629 -0.524471 1.302574 2 6 0 -4.603724 -0.454265 1.371648 3 6 0 -3.951695 0.791337 1.441537 4 6 0 -4.707987 1.982493 1.446183 5 6 0 -6.116411 1.892239 1.383007 6 6 0 -6.748738 0.655299 1.311762 7 1 0 -2.011986 -0.085370 1.066544 8 1 0 -6.479286 -1.495740 1.241903 9 1 0 -4.029601 -1.381974 1.356400 10 6 0 -2.479859 0.776044 1.571264 11 6 0 -4.117250 3.294103 1.572472 12 1 0 -6.724648 2.796210 1.409303 13 1 0 -7.837351 0.611701 1.273520 14 1 0 -4.212351 3.662112 2.558675 15 16 0 -2.333118 3.314931 1.032558 16 8 0 -1.844641 1.746435 0.786573 17 8 0 -1.419006 3.806479 2.049684 18 1 0 -4.517787 4.078484 0.959784 19 1 0 -2.144686 0.866320 2.609402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391395 0.000000 3 C 2.431459 1.407676 0.000000 4 C 2.820147 2.440126 1.410976 0.000000 5 C 2.421265 2.791851 2.429281 1.412726 0.000000 6 C 1.401841 2.415741 2.803355 2.438068 1.391019 7 H 4.010745 2.635579 2.161413 3.418861 4.566989 8 H 1.088510 2.149241 3.414571 3.908623 3.410277 9 H 2.141905 1.091097 2.176373 3.433352 3.882776 10 C 3.754473 2.462582 1.477621 2.536872 3.808654 11 C 4.262352 3.785135 2.511651 1.444036 2.449034 12 H 3.402298 3.881408 3.421962 2.174952 1.089866 13 H 2.167584 3.406208 3.893433 3.420789 2.147882 14 H 4.719226 4.301949 3.091486 2.074708 2.853084 15 S 5.310237 4.413329 3.025819 2.754357 4.057114 16 O 4.756131 3.577420 2.404343 2.947806 4.315671 17 O 6.342254 5.362472 3.984399 3.809008 5.116091 18 H 4.845297 4.552233 3.370145 2.160078 2.741237 19 H 4.294306 3.053334 2.152861 3.028108 4.281490 6 7 8 9 10 6 C 0.000000 7 H 4.800578 0.000000 8 H 2.168976 4.687928 0.000000 9 H 3.397967 2.415775 2.454996 0.000000 10 C 4.278464 1.102580 4.611388 2.665504 0.000000 11 C 3.735771 4.013594 5.350803 4.681887 3.003610 12 H 2.143267 5.534453 4.302216 4.972252 4.703779 13 H 1.090156 5.870573 2.507319 4.298902 5.368275 14 H 4.126618 4.594745 5.785872 5.188608 3.507976 15 S 5.162296 3.415601 6.354297 5.004382 2.599554 16 O 5.051393 1.860617 5.674413 3.858198 1.400321 17 O 6.235424 4.057670 7.373770 5.849436 3.246202 18 H 4.101124 4.860876 5.915999 5.496565 3.928507 19 H 4.788079 1.817618 5.122318 3.190258 1.094633 11 12 13 14 15 11 C 0.000000 12 H 2.659520 0.000000 13 H 4.596064 2.455326 0.000000 14 H 1.056915 2.895251 4.908895 0.000000 15 S 1.864154 4.438079 6.136945 2.445626 0.000000 16 O 2.859662 5.030337 6.118604 3.523665 1.661113 17 O 2.787612 5.438802 7.211393 2.843007 1.453191 18 H 1.072879 2.591626 4.810043 1.680211 2.315403 19 H 3.295507 5.112804 5.852849 3.477681 2.918500 16 17 18 19 16 O 0.000000 17 O 2.453650 0.000000 18 H 3.551643 3.296106 0.000000 19 H 2.046298 3.079681 4.320978 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 3.139093 0.563063 -0.004061 2 6 0 1.977362 1.323186 0.088537 3 6 0 0.714603 0.701743 0.116812 4 6 0 0.620692 -0.704757 0.055241 5 6 0 1.810762 -1.461125 -0.030989 6 6 0 3.052523 -0.834958 -0.060617 7 1 0 -0.328135 2.571190 -0.182471 8 1 0 4.107051 1.060193 -0.031877 9 1 0 2.062641 2.410348 0.124587 10 6 0 -0.464921 1.577508 0.275316 11 6 0 -0.632208 -1.418193 0.135812 12 1 0 1.766916 -2.549830 -0.055629 13 1 0 3.956795 -1.441143 -0.117825 14 1 0 -0.783001 -1.816528 1.103107 15 16 0 -2.078178 -0.356003 -0.370143 16 8 0 -1.542791 1.207438 -0.538406 17 8 0 -3.116364 -0.259114 0.642057 18 1 0 -0.766422 -2.258251 -0.517916 19 1 0 -0.799190 1.654666 1.314802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4413363 0.6941867 0.5651151 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 341.6201110899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.012651 0.002496 -0.015679 Ang= 2.33 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) = -0.631063247406E-01 A.U. after 19 cycles NFock= 18 Conv=0.29D-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 -0.002310166 0.000825941 -0.000230879 2 6 -0.001260593 0.001058284 -0.002343164 3 6 -0.020374848 -0.001997643 0.003020476 4 6 -0.016808249 -0.029140154 -0.003856120 5 6 0.000399185 -0.000761528 -0.000643835 6 6 -0.001107020 -0.002061734 0.000218546 7 1 0.000322314 -0.018170311 0.005190667 8 1 -0.001156878 0.000551679 0.000176620 9 1 0.001282429 0.001431515 0.000685249 10 6 0.011213211 -0.015708786 -0.000912451 11 6 0.040791068 0.003481973 -0.005444540 12 1 0.001486416 0.000464955 -0.000666521 13 1 0.000355047 -0.001159802 -0.000345865 14 1 -0.000879715 0.009479652 0.027855571 15 16 0.009537034 0.022156939 -0.021098000 16 8 -0.002851860 0.015903809 -0.010457701 17 8 -0.006402746 0.005477271 0.013219579 18 1 -0.014255863 0.009686801 -0.012346073 19 1 0.002021235 -0.001518861 0.007978440 ------------------------------------------------------------------- Cartesian Forces: Max 0.040791068 RMS 0.011138325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035660145 RMS 0.008199632 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 ITU= 0 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78764. Iteration 1 RMS(Cart)= 0.08611276 RMS(Int)= 0.00697111 Iteration 2 RMS(Cart)= 0.00726339 RMS(Int)= 0.00065788 Iteration 3 RMS(Cart)= 0.00004039 RMS(Int)= 0.00065711 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00065711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62936 0.00217 0.00005 0.00000 0.00005 2.62940 R2 2.64909 -0.00262 0.00582 0.00000 0.00577 2.65486 R3 2.05699 0.00002 -0.00016 0.00000 -0.00016 2.05682 R4 2.66012 -0.00036 0.00152 0.00000 0.00156 2.66169 R5 2.06187 -0.00055 -0.00138 0.00000 -0.00138 2.06050 R6 2.66636 -0.00372 -0.02455 0.00000 -0.02437 2.64199 R7 2.79230 0.01760 0.02288 0.00000 0.02329 2.81559 R8 2.66966 0.00035 0.00039 0.00000 0.00039 2.67006 R9 2.72883 0.03566 0.07861 0.00000 0.07847 2.80730 R10 2.62864 0.00182 0.00145 0.00000 0.00140 2.63004 R11 2.05955 -0.00046 -0.00089 0.00000 -0.00089 2.05866 R12 2.06010 -0.00030 -0.00173 0.00000 -0.00173 2.05836 R13 2.08357 0.01196 0.01335 0.00000 0.01335 2.09692 R14 2.64622 0.03317 0.02684 0.00000 0.02630 2.67252 R15 2.06856 0.00806 0.02063 0.00000 0.02063 2.08919 R16 1.99728 0.02937 0.08779 0.00000 0.08779 2.08507 R17 3.52274 -0.00108 -0.08272 0.00000 -0.08263 3.44011 R18 2.02745 0.01945 0.05799 0.00000 0.05799 2.08543 R19 3.13905 0.01797 -0.00277 0.00000 -0.00276 3.13629 R20 2.74613 0.00708 -0.00157 0.00000 -0.00157 2.74456 A1 2.08971 -0.00092 -0.00123 0.00000 -0.00121 2.08850 A2 2.08825 0.00178 0.00835 0.00000 0.00834 2.09660 A3 2.10522 -0.00085 -0.00713 0.00000 -0.00714 2.09809 A4 2.10499 0.00086 -0.00261 0.00000 -0.00248 2.10251 A5 2.07290 0.00153 0.01348 0.00000 0.01343 2.08633 A6 2.10520 -0.00237 -0.01080 0.00000 -0.01085 2.09434 A7 2.09312 0.00058 0.00424 0.00000 0.00404 2.09717 A8 2.04495 0.00405 0.01358 0.00000 0.01292 2.05786 A9 2.14404 -0.00466 -0.01927 0.00000 -0.01835 2.12568 A10 2.07179 -0.00115 0.00437 0.00000 0.00445 2.07624 A11 2.15053 0.00223 0.00207 0.00000 0.00262 2.15315 A12 2.05984 -0.00103 -0.00597 0.00000 -0.00613 2.05371 A13 2.10865 0.00165 -0.00187 0.00000 -0.00184 2.10681 A14 2.09707 -0.00233 -0.00600 0.00000 -0.00601 2.09107 A15 2.07728 0.00070 0.00800 0.00000 0.00800 2.08528 A16 2.09809 -0.00102 -0.00316 0.00000 -0.00318 2.09490 A17 2.10068 -0.00070 -0.00576 0.00000 -0.00574 2.09493 A18 2.08437 0.00173 0.00896 0.00000 0.00898 2.09335 A19 1.97206 -0.00326 -0.00972 0.00000 -0.01008 1.96197 A20 1.97738 -0.00496 -0.01439 0.00000 -0.01345 1.96394 A21 1.96861 -0.00093 -0.01584 0.00000 -0.01551 1.95310 A22 1.66333 0.01575 0.09774 0.00000 0.09800 1.76132 A23 1.94834 -0.00329 -0.03831 0.00000 -0.03807 1.91027 A24 1.91282 -0.00120 -0.00859 0.00000 -0.00926 1.90357 A25 1.94020 -0.00107 -0.03295 0.00000 -0.03309 1.90711 A26 1.95664 0.01085 0.08225 0.00000 0.08236 2.03900 A27 2.05035 -0.01005 -0.10923 0.00000 -0.10770 1.94265 A28 1.93102 -0.00262 -0.02858 0.00000 -0.02832 1.90270 A29 1.81801 0.00275 -0.00337 0.00000 -0.00245 1.81557 A30 1.75558 -0.00042 0.08881 0.00000 0.08740 1.84298 A31 1.88997 -0.01403 -0.08679 0.00000 -0.08568 1.80429 A32 1.98569 -0.01812 -0.15377 0.00000 -0.15517 1.83052 A33 1.81117 0.01437 0.12959 0.00000 0.13231 1.94348 A34 2.02413 0.01550 0.14492 0.00000 0.14495 2.16907 D1 -0.00760 0.00014 0.00642 0.00000 0.00641 -0.00119 D2 -3.13428 -0.00106 -0.01039 0.00000 -0.01060 3.13831 D3 3.13402 0.00055 0.00804 0.00000 0.00815 -3.14102 D4 0.00734 -0.00064 -0.00876 0.00000 -0.00886 -0.00152 D5 0.00547 0.00052 0.00821 0.00000 0.00841 0.01388 D6 -3.12515 -0.00014 -0.00244 0.00000 -0.00237 -3.12752 D7 -3.13615 0.00010 0.00659 0.00000 0.00666 -3.12948 D8 0.01642 -0.00056 -0.00406 0.00000 -0.00411 0.01231 D9 0.00353 -0.00126 -0.02020 0.00000 -0.02054 -0.01700 D10 3.09658 -0.00189 -0.04572 0.00000 -0.04621 3.05037 D11 3.12994 -0.00001 -0.00317 0.00000 -0.00324 3.12670 D12 -0.06020 -0.00064 -0.02869 0.00000 -0.02892 -0.08912 D13 0.00261 0.00168 0.01898 0.00000 0.01950 0.02210 D14 3.09445 0.00295 0.08348 0.00000 0.08399 -3.10474 D15 -3.08758 0.00209 0.04438 0.00000 0.04526 -3.04232 D16 0.00427 0.00336 0.10888 0.00000 0.10976 0.11403 D17 0.55559 -0.00561 -0.01299 0.00000 -0.01266 0.54293 D18 2.42267 0.00903 0.09383 0.00000 0.09475 2.51742 D19 -1.67462 0.00256 0.05884 0.00000 0.05953 -1.61510 D20 -2.63608 -0.00609 -0.03811 0.00000 -0.03809 -2.67417 D21 -0.76900 0.00855 0.06871 0.00000 0.06932 -0.69968 D22 1.41689 0.00208 0.03372 0.00000 0.03410 1.45099 D23 -0.00473 -0.00103 -0.00437 0.00000 -0.00474 -0.00947 D24 3.11590 0.00030 0.00768 0.00000 0.00756 3.12346 D25 -3.09918 -0.00233 -0.06536 0.00000 -0.06579 3.11822 D26 0.02146 -0.00100 -0.05330 0.00000 -0.05349 -0.03204 D27 -1.76095 -0.00035 -0.09334 0.00000 -0.09339 -1.85434 D28 0.41057 0.00352 -0.09603 0.00000 -0.09539 0.31519 D29 2.43116 0.00429 0.00080 0.00000 0.00236 2.43352 D30 1.33121 0.00091 -0.02944 0.00000 -0.02939 1.30182 D31 -2.78045 0.00478 -0.03212 0.00000 -0.03139 -2.81183 D32 -0.75986 0.00555 0.06471 0.00000 0.06636 -0.69350 D33 0.00072 -0.00007 -0.00928 0.00000 -0.00927 -0.00855 D34 3.13144 0.00057 0.00129 0.00000 0.00140 3.13285 D35 -3.12014 -0.00135 -0.02116 0.00000 -0.02137 -3.14151 D36 0.01058 -0.00071 -0.01059 0.00000 -0.01069 -0.00011 D37 0.97568 -0.00280 -0.10954 0.00000 -0.10855 0.86713 D38 3.03241 0.00028 -0.07118 0.00000 -0.07047 2.96194 D39 -1.23989 0.00323 -0.07173 0.00000 -0.07107 -1.31097 D40 -0.16041 -0.00461 -0.00476 0.00000 -0.00530 -0.16571 D41 -2.16414 -0.00308 -0.04022 0.00000 -0.03964 -2.20378 D42 2.01620 0.00004 -0.01004 0.00000 -0.01014 2.00606 D43 0.01248 0.00157 -0.04550 0.00000 -0.04449 -0.03201 D44 -2.35307 0.00205 0.01685 0.00000 0.01749 -2.33558 D45 1.92639 0.00358 -0.01860 0.00000 -0.01685 1.90954 D46 -0.51798 0.00537 0.08681 0.00000 0.08650 -0.43148 D47 1.59745 -0.01479 -0.07458 0.00000 -0.07221 1.52525 Item Value Threshold Converged? Maximum Force 0.035660 0.000450 NO RMS Force 0.008200 0.000300 NO Maximum Displacement 0.425805 0.001800 NO RMS Displacement 0.086546 0.001200 NO Predicted change in Energy=-9.626731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.012460 -0.526127 1.293482 2 6 0 -4.622107 -0.483009 1.326816 3 6 0 -3.947842 0.750332 1.416921 4 6 0 -4.671981 1.945710 1.453234 5 6 0 -6.083604 1.891563 1.425479 6 6 0 -6.746755 0.670180 1.351674 7 1 0 -2.004066 -0.150700 1.067857 8 1 0 -6.527853 -1.482293 1.224333 9 1 0 -4.054293 -1.412907 1.284637 10 6 0 -2.465820 0.725438 1.568328 11 6 0 -4.033890 3.286368 1.501858 12 1 0 -6.661914 2.813700 1.470288 13 1 0 -7.835574 0.642641 1.339255 14 1 0 -4.146067 3.706454 2.515945 15 16 0 -2.283547 3.381424 1.010705 16 8 0 -1.833333 1.789063 0.883688 17 8 0 -1.618039 4.031806 2.125807 18 1 0 -4.563288 4.006141 0.854155 19 1 0 -2.159318 0.746583 2.630331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391421 0.000000 3 C 2.430479 1.408504 0.000000 4 C 2.816449 2.432519 1.398079 0.000000 5 C 2.422336 2.790036 2.421561 1.412934 0.000000 6 C 1.404894 2.417559 2.800820 2.437617 1.391759 7 H 4.032254 2.651721 2.170708 3.414853 4.576174 8 H 1.088424 2.154284 3.417333 3.904852 3.408918 9 H 2.149621 1.090367 2.169893 3.419104 3.880394 10 C 3.771022 2.483595 1.489944 2.523779 3.803764 11 C 4.300381 3.819011 2.538916 1.485559 2.480452 12 H 3.406977 3.879393 3.409768 2.171067 1.089397 13 H 2.166070 3.404940 3.889999 3.423347 2.153286 14 H 4.784619 4.380895 3.160032 2.122771 2.870017 15 S 5.408669 4.527983 3.139671 2.821652 4.102701 16 O 4.795116 3.624353 2.415461 2.899456 4.285890 17 O 6.385800 5.481456 4.086388 3.759083 5.001237 18 H 4.778552 4.514348 3.360918 2.148507 2.666311 19 H 4.272430 3.045715 2.161295 3.022736 4.261768 6 7 8 9 10 6 C 0.000000 7 H 4.821565 0.000000 8 H 2.167320 4.718291 0.000000 9 H 3.404863 2.417352 2.475267 0.000000 10 C 4.286770 1.109642 4.636003 2.678852 0.000000 11 C 3.771820 4.015218 5.388599 4.704337 3.003602 12 H 2.148475 5.535808 4.305116 4.969744 4.688034 13 H 1.089239 5.891480 2.497737 4.304224 5.375276 14 H 4.163900 4.643572 5.853569 5.266155 3.550727 15 S 5.233290 3.543625 6.458755 5.118221 2.720006 16 O 5.060892 1.955952 5.732044 3.917402 1.414238 17 O 6.180900 4.331470 7.438025 6.023935 3.458552 18 H 4.017921 4.886165 5.841186 5.459896 3.958842 19 H 4.762917 1.808465 5.101845 3.172573 1.105550 11 12 13 14 15 11 C 0.000000 12 H 2.670379 0.000000 13 H 4.633415 2.471466 0.000000 14 H 1.103372 2.867036 4.938017 0.000000 15 S 1.820430 4.438877 6.199507 2.416686 0.000000 16 O 2.732491 4.970833 6.127702 3.418975 1.659651 17 O 2.604097 5.230120 7.124805 2.578562 1.452360 18 H 1.103564 2.491138 4.717660 1.739377 2.368965 19 H 3.352309 5.088422 5.822161 3.566663 3.095320 16 17 18 19 16 O 0.000000 17 O 2.572763 0.000000 18 H 3.516954 3.208153 0.000000 19 H 2.060046 3.367523 4.422509 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 3.191489 0.450841 -0.012686 2 6 0 2.074730 1.278352 0.051551 3 6 0 0.779209 0.727363 0.095342 4 6 0 0.603812 -0.659054 0.054017 5 6 0 1.744019 -1.491445 -0.004600 6 6 0 3.023197 -0.943796 -0.032455 7 1 0 -0.180010 2.657638 -0.161388 8 1 0 4.190100 0.882521 -0.045755 9 1 0 2.207825 2.360411 0.069897 10 6 0 -0.368645 1.658556 0.283084 11 6 0 -0.729486 -1.314178 0.050112 12 1 0 1.623937 -2.574092 -0.020178 13 1 0 3.893717 -1.597456 -0.069410 14 1 0 -0.915347 -1.767485 1.038746 15 16 0 -2.153954 -0.275324 -0.403363 16 8 0 -1.516192 1.256480 -0.439094 17 8 0 -3.093562 -0.431504 0.693038 18 1 0 -0.753430 -2.170552 -0.645520 19 1 0 -0.635445 1.774558 1.349669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4096269 0.6826663 0.5559471 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 340.5332812782 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002860 0.000578 -0.003190 Ang= 0.50 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.009854 -0.001920 0.012482 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756334725043E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001434465 0.001882043 -0.000256587 2 6 -0.001278736 0.000632129 -0.000441171 3 6 -0.005670128 -0.005004446 0.005020002 4 6 -0.004676646 0.002611982 -0.004620343 5 6 -0.000030540 -0.000573890 -0.000642367 6 6 0.001322481 -0.001459476 0.000024998 7 1 0.001053324 -0.003453280 0.000929866 8 1 -0.000370573 0.000384925 0.000077415 9 1 0.000298604 0.000651915 0.000158424 10 6 0.005033165 -0.002518311 0.001271154 11 6 -0.002616692 -0.002477369 0.001883329 12 1 0.000557276 -0.000060017 -0.000206515 13 1 0.000188804 -0.000413444 -0.000070220 14 1 0.000424145 0.001739468 0.005741112 15 16 0.001379879 -0.000168821 -0.009549466 16 8 0.005107292 0.003509682 -0.007842106 17 8 0.003380679 0.003229943 0.008711730 18 1 -0.002823988 0.001330322 -0.002348832 19 1 0.000156119 0.000156645 0.002159578 ------------------------------------------------------------------- Cartesian Forces: Max 0.009549466 RMS 0.003125997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009747503 RMS 0.002186815 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 0 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00276 0.00630 0.01086 0.01214 Eigenvalues --- 0.01863 0.02275 0.02407 0.02539 0.02720 Eigenvalues --- 0.03116 0.03708 0.04031 0.04341 0.04898 Eigenvalues --- 0.05611 0.09093 0.09262 0.10246 0.10942 Eigenvalues --- 0.11020 0.11075 0.11240 0.11488 0.11741 Eigenvalues --- 0.13813 0.14350 0.14918 0.15426 0.16853 Eigenvalues --- 0.17829 0.22467 0.25810 0.25917 0.26030 Eigenvalues --- 0.27064 0.27379 0.27551 0.28487 0.29824 Eigenvalues --- 0.30464 0.32369 0.42558 0.45277 0.46037 Eigenvalues --- 0.48138 0.53117 0.55543 0.58938 0.60504 Eigenvalues --- 0.69417 RFO step: Lambda=-3.73107257D-03 EMin= 1.41551169D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.07824541 RMS(Int)= 0.00765798 Iteration 2 RMS(Cart)= 0.00841036 RMS(Int)= 0.00158793 Iteration 3 RMS(Cart)= 0.00009675 RMS(Int)= 0.00158567 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00158567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62940 0.00058 0.00000 0.00446 0.00474 2.63415 R2 2.65486 -0.00261 0.00000 -0.00498 -0.00431 2.65055 R3 2.05682 -0.00017 0.00000 -0.00032 -0.00032 2.05650 R4 2.66169 -0.00031 0.00000 -0.00663 -0.00701 2.65467 R5 2.06050 -0.00041 0.00000 -0.00085 -0.00085 2.05965 R6 2.64199 0.00392 0.00000 0.01359 0.01301 2.65499 R7 2.81559 0.00975 0.00000 0.01204 0.01147 2.82706 R8 2.67006 -0.00078 0.00000 -0.00663 -0.00690 2.66315 R9 2.80730 0.00109 0.00000 0.01189 0.01254 2.81984 R10 2.63004 -0.00052 0.00000 0.00403 0.00441 2.63445 R11 2.05866 -0.00036 0.00000 -0.00111 -0.00111 2.05755 R12 2.05836 -0.00018 0.00000 -0.00044 -0.00044 2.05792 R13 2.09692 0.00275 0.00000 0.00595 0.00595 2.10287 R14 2.67252 0.00952 0.00000 0.01785 0.01669 2.68921 R15 2.08919 0.00212 0.00000 0.00687 0.00687 2.09606 R16 2.08507 0.00590 0.00000 0.02100 0.02099 2.10607 R17 3.44011 0.00662 0.00000 0.02701 0.02796 3.46807 R18 2.08543 0.00360 0.00000 0.01397 0.01396 2.09940 R19 3.13629 0.00345 0.00000 0.00357 0.00338 3.13967 R20 2.74456 0.00968 0.00000 0.02794 0.02794 2.77250 A1 2.08850 0.00053 0.00000 0.00153 0.00161 2.09012 A2 2.09660 0.00026 0.00000 0.00109 0.00104 2.09764 A3 2.09809 -0.00079 0.00000 -0.00261 -0.00265 2.09543 A4 2.10251 0.00066 0.00000 0.00074 -0.00024 2.10226 A5 2.08633 0.00029 0.00000 0.00312 0.00361 2.08994 A6 2.09434 -0.00095 0.00000 -0.00385 -0.00337 2.09098 A7 2.09717 -0.00193 0.00000 -0.00307 -0.00235 2.09482 A8 2.05786 0.00198 0.00000 0.02208 0.02569 2.08355 A9 2.12568 0.00000 0.00000 -0.01701 -0.02173 2.10395 A10 2.07624 0.00018 0.00000 0.00220 0.00229 2.07853 A11 2.15315 -0.00023 0.00000 -0.01507 -0.01864 2.13451 A12 2.05371 0.00006 0.00000 0.01334 0.01622 2.06992 A13 2.10681 0.00025 0.00000 -0.00135 -0.00213 2.10468 A14 2.09107 -0.00057 0.00000 -0.00208 -0.00170 2.08937 A15 2.08528 0.00032 0.00000 0.00341 0.00379 2.08907 A16 2.09490 0.00031 0.00000 0.00074 0.00093 2.09583 A17 2.09493 -0.00059 0.00000 -0.00209 -0.00219 2.09275 A18 2.09335 0.00028 0.00000 0.00135 0.00126 2.09460 A19 1.96197 0.00005 0.00000 0.00589 0.00797 1.96994 A20 1.96394 0.00001 0.00000 -0.03812 -0.04485 1.91909 A21 1.95310 -0.00069 0.00000 0.00939 0.01054 1.96364 A22 1.76132 0.00123 0.00000 0.01535 0.01806 1.77939 A23 1.91027 -0.00063 0.00000 -0.01231 -0.01289 1.89738 A24 1.90357 0.00019 0.00000 0.02059 0.02231 1.92587 A25 1.90711 -0.00034 0.00000 -0.00066 -0.00042 1.90668 A26 2.03900 0.00091 0.00000 -0.01460 -0.01761 2.02139 A27 1.94265 -0.00111 0.00000 0.00079 0.00221 1.94486 A28 1.90270 -0.00028 0.00000 0.00014 0.00094 1.90364 A29 1.81557 0.00065 0.00000 0.01186 0.01155 1.82712 A30 1.84298 0.00016 0.00000 0.00566 0.00661 1.84959 A31 1.80429 0.00187 0.00000 -0.01331 -0.01889 1.78539 A32 1.83052 -0.00202 0.00000 -0.01141 -0.01175 1.81878 A33 1.94348 -0.00045 0.00000 -0.00024 0.00151 1.94498 A34 2.16907 -0.00311 0.00000 -0.05742 -0.06464 2.10444 D1 -0.00119 -0.00007 0.00000 0.00250 0.00250 0.00131 D2 3.13831 0.00015 0.00000 0.00837 0.00843 -3.13645 D3 -3.14102 -0.00006 0.00000 -0.00035 -0.00037 -3.14139 D4 -0.00152 0.00015 0.00000 0.00552 0.00555 0.00403 D5 0.01388 -0.00005 0.00000 -0.01916 -0.01918 -0.00531 D6 -3.12752 0.00004 0.00000 -0.01540 -0.01541 3.14025 D7 -3.12948 -0.00005 0.00000 -0.01631 -0.01631 3.13740 D8 0.01231 0.00003 0.00000 -0.01255 -0.01254 -0.00023 D9 -0.01700 0.00013 0.00000 0.02799 0.02781 0.01080 D10 3.05037 0.00080 0.00000 0.05718 0.05751 3.10788 D11 3.12670 -0.00008 0.00000 0.02208 0.02187 -3.13462 D12 -0.08912 0.00058 0.00000 0.05127 0.05157 -0.03755 D13 0.02210 -0.00005 0.00000 -0.04091 -0.04077 -0.01867 D14 -3.10474 -0.00106 0.00000 -0.07920 -0.07864 3.09981 D15 -3.04232 -0.00082 0.00000 -0.07299 -0.07290 -3.11522 D16 0.11403 -0.00184 0.00000 -0.11128 -0.11077 0.00326 D17 0.54293 -0.00186 0.00000 -0.10558 -0.10473 0.43820 D18 2.51742 -0.00028 0.00000 -0.10655 -0.10534 2.41208 D19 -1.61510 -0.00054 0.00000 -0.10094 -0.10186 -1.71695 D20 -2.67417 -0.00126 0.00000 -0.07522 -0.07398 -2.74815 D21 -0.69968 0.00031 0.00000 -0.07618 -0.07459 -0.77427 D22 1.45099 0.00005 0.00000 -0.07058 -0.07111 1.37988 D23 -0.00947 -0.00010 0.00000 0.02432 0.02424 0.01477 D24 3.12346 -0.00014 0.00000 0.02093 0.02081 -3.13891 D25 3.11822 0.00085 0.00000 0.06019 0.06040 -3.10457 D26 -0.03204 0.00081 0.00000 0.05680 0.05698 0.02494 D27 -1.85434 0.00148 0.00000 0.15728 0.15766 -1.69669 D28 0.31519 0.00151 0.00000 0.14570 0.14528 0.46047 D29 2.43352 0.00150 0.00000 0.14286 0.14264 2.57617 D30 1.30182 0.00047 0.00000 0.11954 0.12008 1.42190 D31 -2.81183 0.00051 0.00000 0.10796 0.10771 -2.70413 D32 -0.69350 0.00050 0.00000 0.10512 0.10507 -0.58843 D33 -0.00855 0.00014 0.00000 0.00573 0.00573 -0.00282 D34 3.13285 0.00006 0.00000 0.00198 0.00196 3.13480 D35 -3.14151 0.00019 0.00000 0.00914 0.00918 -3.13233 D36 -0.00011 0.00010 0.00000 0.00538 0.00541 0.00530 D37 0.86713 -0.00015 0.00000 0.22323 0.22135 1.08848 D38 2.96194 0.00064 0.00000 0.22159 0.22032 -3.10092 D39 -1.31097 0.00059 0.00000 0.22275 0.22336 -1.08761 D40 -0.16571 0.00002 0.00000 -0.01290 -0.01178 -0.17749 D41 -2.20378 0.00055 0.00000 -0.00251 -0.00132 -2.20510 D42 2.00606 0.00002 0.00000 -0.02483 -0.02480 1.98125 D43 -0.03201 0.00055 0.00000 -0.01444 -0.01434 -0.04635 D44 -2.33558 0.00072 0.00000 -0.00850 -0.00795 -2.34353 D45 1.90954 0.00125 0.00000 0.00189 0.00252 1.91206 D46 -0.43148 -0.00062 0.00000 -0.16415 -0.16086 -0.59234 D47 1.52525 -0.00216 0.00000 -0.18428 -0.18337 1.34188 Item Value Threshold Converged? Maximum Force 0.009748 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.323203 0.001800 NO RMS Displacement 0.082138 0.001200 NO Predicted change in Energy=-2.635956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.017143 -0.530888 1.302134 2 6 0 -4.625629 -0.486129 1.370888 3 6 0 -3.955354 0.746687 1.436761 4 6 0 -4.687921 1.945505 1.446782 5 6 0 -6.093854 1.890048 1.367098 6 6 0 -6.752621 0.663417 1.297127 7 1 0 -1.986307 -0.152115 1.144667 8 1 0 -6.531971 -1.488319 1.251446 9 1 0 -4.054043 -1.414145 1.369907 10 6 0 -2.464040 0.765915 1.553681 11 6 0 -4.031490 3.280052 1.568145 12 1 0 -6.671456 2.813011 1.371518 13 1 0 -7.839768 0.631343 1.242220 14 1 0 -4.065953 3.611008 2.631795 15 16 0 -2.300671 3.377138 0.965742 16 8 0 -1.923952 1.778883 0.712656 17 8 0 -1.554645 3.930620 2.101353 18 1 0 -4.593048 4.060749 1.011924 19 1 0 -2.121887 0.909586 2.598949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393930 0.000000 3 C 2.429258 1.404793 0.000000 4 C 2.814299 2.433616 1.404963 0.000000 5 C 2.423022 2.793191 2.425965 1.409280 0.000000 6 C 1.402611 2.418882 2.801987 2.434981 1.394092 7 H 4.051654 2.669974 2.184104 3.433657 4.592585 8 H 1.088252 2.157033 3.415926 3.902541 3.408620 9 H 2.153717 1.089920 2.164117 3.419790 3.883108 10 C 3.790714 2.504695 1.496014 2.519625 3.804476 11 C 4.305443 3.817857 2.537912 1.492195 2.495170 12 H 3.408020 3.881975 3.413379 2.166250 1.088809 13 H 2.162483 3.405288 3.890992 3.420965 2.155956 14 H 4.767645 4.323153 3.105587 2.136586 2.945088 15 S 5.403516 4.527075 3.143105 2.824878 4.093991 16 O 4.736743 3.586448 2.390889 2.864651 4.222408 17 O 6.360636 5.428830 4.042588 3.766505 5.030654 18 H 4.816160 4.561142 3.401492 2.161564 2.662801 19 H 4.350829 3.118474 2.176883 2.997524 4.272620 6 7 8 9 10 6 C 0.000000 7 H 4.837983 0.000000 8 H 2.163502 4.739188 0.000000 9 H 3.406447 2.432896 2.481867 0.000000 10 C 4.297470 1.112789 4.660577 2.704541 0.000000 11 C 3.784809 4.017695 5.393521 4.698435 2.962768 12 H 2.152412 5.549238 4.305266 4.971891 4.682535 13 H 1.089005 5.906464 2.490660 4.304885 5.386424 14 H 4.205688 4.549457 5.830073 5.181183 3.438460 15 S 5.224362 3.547741 6.454317 5.118013 2.681576 16 O 4.990181 1.979716 5.674394 3.894187 1.423068 17 O 6.191958 4.215484 7.406823 5.945462 3.338009 18 H 4.035711 4.955899 5.882938 5.512998 3.960064 19 H 4.816537 1.805694 5.197553 3.262437 1.109187 11 12 13 14 15 11 C 0.000000 12 H 2.688161 0.000000 13 H 4.650254 2.478174 0.000000 14 H 1.114482 3.002289 5.005097 0.000000 15 S 1.835225 4.425681 6.188491 2.438575 0.000000 16 O 2.725267 4.903295 6.049310 3.409976 1.661441 17 O 2.615781 5.288049 7.150252 2.586539 1.467143 18 H 1.110953 2.450702 4.728113 1.761839 2.392582 19 H 3.213759 5.082144 5.883221 3.328385 2.964480 16 17 18 19 16 O 0.000000 17 O 2.587438 0.000000 18 H 3.524279 3.230430 0.000000 19 H 2.086374 3.113842 4.307564 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 3.182645 0.473637 0.000593 2 6 0 2.057389 1.289804 0.104086 3 6 0 0.770274 0.727658 0.131874 4 6 0 0.610642 -0.666757 0.068268 5 6 0 1.753923 -1.482792 -0.046038 6 6 0 3.028188 -0.918232 -0.077893 7 1 0 -0.227640 2.660251 -0.067020 8 1 0 4.177731 0.913703 -0.020367 9 1 0 2.177366 2.371645 0.160211 10 6 0 -0.418312 1.622742 0.287265 11 6 0 -0.728500 -1.320380 0.146504 12 1 0 1.641773 -2.564530 -0.098658 13 1 0 3.905544 -1.558095 -0.160070 14 1 0 -0.912220 -1.657356 1.192813 15 16 0 -2.148837 -0.302069 -0.413618 16 8 0 -1.461287 1.200794 -0.584105 17 8 0 -3.085340 -0.338423 0.715165 18 1 0 -0.761929 -2.251136 -0.459129 19 1 0 -0.783707 1.665563 1.333663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4193258 0.6831462 0.5614897 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 340.7168888780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007094 0.001277 -0.001760 Ang= 0.85 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) = -0.780167200133E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-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 -0.000764689 0.001636363 -0.000233982 2 6 -0.000235483 0.000572365 -0.001319692 3 6 -0.004370106 -0.001161166 0.005711291 4 6 0.000735653 0.003956384 -0.001784107 5 6 0.000569470 -0.000182647 -0.000334940 6 6 0.001399932 -0.000873123 0.000084888 7 1 -0.000284824 -0.000262489 0.001064713 8 1 -0.000048463 0.000089677 0.000042928 9 1 -0.000027806 0.000196126 0.000036338 10 6 0.002936227 -0.004714033 0.000213040 11 6 -0.003259496 -0.002062853 0.001024615 12 1 0.000024075 -0.000140641 -0.000120388 13 1 0.000053450 -0.000025592 -0.000011040 14 1 0.000919865 -0.000633706 -0.000716904 15 16 0.000242780 0.006364647 -0.000411203 16 8 0.004203069 0.000332245 -0.002614828 17 8 -0.001913389 -0.002462311 -0.000746341 18 1 0.000169347 -0.001515441 0.000879167 19 1 -0.000349613 0.000886195 -0.000763557 ------------------------------------------------------------------- Cartesian Forces: Max 0.006364647 RMS 0.001925172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004952739 RMS 0.001113955 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.38D-03 DEPred=-2.64D-03 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 2.4000D+00 1.9328D+00 Trust test= 9.04D-01 RLast= 6.44D-01 DXMaxT set to 1.93D+00 ITU= 1 0 0 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00396 0.00662 0.01086 0.01214 Eigenvalues --- 0.01850 0.02221 0.02394 0.02533 0.02714 Eigenvalues --- 0.03102 0.03488 0.04021 0.04089 0.04992 Eigenvalues --- 0.05523 0.09118 0.09268 0.10162 0.10942 Eigenvalues --- 0.10982 0.11031 0.11097 0.11304 0.11651 Eigenvalues --- 0.12615 0.14255 0.14907 0.15416 0.16796 Eigenvalues --- 0.17570 0.22191 0.25810 0.25978 0.27054 Eigenvalues --- 0.27242 0.27466 0.28386 0.28599 0.29047 Eigenvalues --- 0.29858 0.30649 0.41009 0.43889 0.45173 Eigenvalues --- 0.48155 0.51967 0.55195 0.58432 0.59308 Eigenvalues --- 0.69504 RFO step: Lambda=-1.25409952D-03 EMin= 1.74250384D-03 Quartic linear search produced a step of 0.23829. Iteration 1 RMS(Cart)= 0.05046465 RMS(Int)= 0.00156792 Iteration 2 RMS(Cart)= 0.00166568 RMS(Int)= 0.00061572 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00061572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63415 -0.00018 0.00113 0.00199 0.00326 2.63741 R2 2.65055 -0.00190 -0.00103 -0.00695 -0.00776 2.64279 R3 2.05650 -0.00006 -0.00008 0.00024 0.00016 2.05666 R4 2.65467 -0.00066 -0.00167 -0.00432 -0.00606 2.64861 R5 2.05965 -0.00018 -0.00020 -0.00052 -0.00072 2.05893 R6 2.65499 0.00065 0.00310 0.00504 0.00771 2.66270 R7 2.82706 0.00433 0.00273 0.01170 0.01437 2.84143 R8 2.66315 -0.00104 -0.00165 -0.00398 -0.00576 2.65739 R9 2.81984 -0.00404 0.00299 -0.01586 -0.01305 2.80679 R10 2.63445 -0.00086 0.00105 0.00024 0.00136 2.63581 R11 2.05755 -0.00013 -0.00027 -0.00047 -0.00073 2.05682 R12 2.05792 -0.00005 -0.00011 0.00047 0.00036 2.05829 R13 2.10287 -0.00030 0.00142 -0.00636 -0.00494 2.09792 R14 2.68921 0.00495 0.00398 0.01609 0.02004 2.70925 R15 2.09606 -0.00071 0.00164 -0.00065 0.00099 2.09705 R16 2.10607 -0.00090 0.00500 -0.00058 0.00442 2.11049 R17 3.46807 0.00073 0.00666 0.01421 0.02102 3.48909 R18 2.09940 -0.00159 0.00333 -0.00815 -0.00483 2.09457 R19 3.13967 0.00363 0.00081 0.02102 0.02209 3.16176 R20 2.77250 -0.00248 0.00666 -0.02642 -0.01976 2.75274 A1 2.09012 0.00020 0.00038 0.00106 0.00150 2.09162 A2 2.09764 -0.00001 0.00025 -0.00105 -0.00083 2.09681 A3 2.09543 -0.00019 -0.00063 -0.00002 -0.00068 2.09475 A4 2.10226 0.00003 -0.00006 0.00093 0.00064 2.10291 A5 2.08994 0.00007 0.00086 -0.00023 0.00074 2.09068 A6 2.09098 -0.00010 -0.00080 -0.00070 -0.00139 2.08958 A7 2.09482 -0.00057 -0.00056 -0.00347 -0.00408 2.09074 A8 2.08355 0.00082 0.00612 0.00420 0.01115 2.09470 A9 2.10395 -0.00022 -0.00518 0.00146 -0.00637 2.09758 A10 2.07853 0.00004 0.00054 0.00211 0.00305 2.08158 A11 2.13451 0.00080 -0.00444 -0.00608 -0.01269 2.12182 A12 2.06992 -0.00085 0.00386 0.00364 0.00887 2.07879 A13 2.10468 0.00006 -0.00051 -0.00113 -0.00202 2.10266 A14 2.08937 0.00003 -0.00040 0.00156 0.00135 2.09072 A15 2.08907 -0.00009 0.00090 -0.00042 0.00067 2.08974 A16 2.09583 0.00024 0.00022 0.00051 0.00072 2.09655 A17 2.09275 -0.00015 -0.00052 0.00038 -0.00014 2.09261 A18 2.09460 -0.00009 0.00030 -0.00089 -0.00059 2.09402 A19 1.96994 0.00070 0.00190 0.00491 0.00736 1.97731 A20 1.91909 -0.00016 -0.01069 0.01464 0.00179 1.92087 A21 1.96364 -0.00078 0.00251 -0.01328 -0.01047 1.95317 A22 1.77939 0.00075 0.00430 0.01107 0.01616 1.79555 A23 1.89738 0.00003 -0.00307 0.00368 0.00048 1.89786 A24 1.92587 -0.00041 0.00532 -0.01942 -0.01366 1.91221 A25 1.90668 -0.00058 -0.00010 -0.00529 -0.00524 1.90145 A26 2.02139 0.00148 -0.00420 -0.00083 -0.00695 2.01444 A27 1.94486 -0.00057 0.00053 0.00583 0.00710 1.95196 A28 1.90364 -0.00054 0.00022 -0.01274 -0.01222 1.89142 A29 1.82712 0.00045 0.00275 0.00697 0.00958 1.83669 A30 1.84959 -0.00033 0.00157 0.00687 0.00917 1.85876 A31 1.78539 0.00038 -0.00450 0.00326 -0.00340 1.78199 A32 1.81878 -0.00180 -0.00280 -0.01662 -0.01998 1.79879 A33 1.94498 -0.00074 0.00036 -0.04157 -0.04095 1.90404 A34 2.10444 -0.00183 -0.01540 -0.01450 -0.03160 2.07283 D1 0.00131 0.00001 0.00060 0.00713 0.00776 0.00907 D2 -3.13645 0.00005 0.00201 0.00756 0.00971 -3.12674 D3 -3.14139 0.00005 -0.00009 0.00393 0.00381 -3.13758 D4 0.00403 0.00008 0.00132 0.00436 0.00576 0.00979 D5 -0.00531 0.00007 -0.00457 -0.00388 -0.00851 -0.01382 D6 3.14025 0.00004 -0.00367 -0.00432 -0.00801 3.13224 D7 3.13740 0.00004 -0.00389 -0.00068 -0.00456 3.13283 D8 -0.00023 0.00001 -0.00299 -0.00112 -0.00406 -0.00429 D9 0.01080 -0.00023 0.00663 -0.00650 0.00012 0.01092 D10 3.10788 0.00048 0.01370 0.04972 0.06385 -3.11145 D11 -3.13462 -0.00026 0.00521 -0.00693 -0.00183 -3.13645 D12 -0.03755 0.00045 0.01229 0.04929 0.06191 0.02436 D13 -0.01867 0.00034 -0.00972 0.00250 -0.00728 -0.02595 D14 3.09981 -0.00016 -0.01874 -0.01415 -0.03267 3.06714 D15 -3.11522 -0.00040 -0.01737 -0.05445 -0.07157 3.09640 D16 0.00326 -0.00090 -0.02639 -0.07111 -0.09697 -0.09370 D17 0.43820 -0.00125 -0.02496 -0.04868 -0.07351 0.36470 D18 2.41208 -0.00002 -0.02510 -0.02329 -0.04811 2.36396 D19 -1.71695 -0.00122 -0.02427 -0.04705 -0.07166 -1.78862 D20 -2.74815 -0.00054 -0.01763 0.00771 -0.00946 -2.75760 D21 -0.77427 0.00068 -0.01778 0.03311 0.01594 -0.75834 D22 1.37988 -0.00052 -0.01694 0.00935 -0.00761 1.37227 D23 0.01477 -0.00025 0.00578 0.00075 0.00659 0.02136 D24 -3.13891 -0.00016 0.00496 0.00150 0.00642 -3.13249 D25 -3.10457 0.00022 0.01439 0.01692 0.03163 -3.07293 D26 0.02494 0.00030 0.01358 0.01767 0.03147 0.05640 D27 -1.69669 0.00105 0.03757 0.09172 0.12938 -1.56731 D28 0.46047 0.00095 0.03462 0.06979 0.10403 0.56450 D29 2.57617 0.00117 0.03399 0.08307 0.11680 2.69297 D30 1.42190 0.00056 0.02861 0.07512 0.10395 1.52585 D31 -2.70413 0.00047 0.02567 0.05319 0.07860 -2.62552 D32 -0.58843 0.00068 0.02504 0.06647 0.09138 -0.49705 D33 -0.00282 0.00004 0.00137 -0.00006 0.00131 -0.00151 D34 3.13480 0.00008 0.00047 0.00038 0.00081 3.13561 D35 -3.13233 -0.00005 0.00219 -0.00082 0.00147 -3.13085 D36 0.00530 -0.00001 0.00129 -0.00038 0.00097 0.00627 D37 1.08848 -0.00173 0.05275 -0.01947 0.03273 1.12121 D38 -3.10092 -0.00059 0.05250 -0.00116 0.05106 -3.04986 D39 -1.08761 -0.00033 0.05323 0.00073 0.05411 -1.03349 D40 -0.17749 -0.00016 -0.00281 -0.03822 -0.04053 -0.21802 D41 -2.20510 0.00116 -0.00031 0.01214 0.01220 -2.19289 D42 1.98125 -0.00028 -0.00591 -0.05623 -0.06211 1.91915 D43 -0.04635 0.00104 -0.00342 -0.00587 -0.00938 -0.05573 D44 -2.34353 -0.00016 -0.00189 -0.05058 -0.05219 -2.39572 D45 1.91206 0.00116 0.00060 -0.00023 0.00054 1.91259 D46 -0.59234 0.00063 -0.03833 0.02258 -0.01476 -0.60709 D47 1.34188 -0.00152 -0.04370 -0.01063 -0.05368 1.28820 Item Value Threshold Converged? Maximum Force 0.004953 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.220293 0.001800 NO RMS Displacement 0.050702 0.001200 NO Predicted change in Energy=-8.226665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.020017 -0.526506 1.309867 2 6 0 -4.628616 -0.481957 1.409241 3 6 0 -3.959199 0.747834 1.471990 4 6 0 -4.696572 1.948291 1.447852 5 6 0 -6.096673 1.892791 1.329022 6 6 0 -6.752689 0.663732 1.261510 7 1 0 -1.978797 -0.147371 1.171889 8 1 0 -6.534265 -1.484649 1.265284 9 1 0 -4.057684 -1.409629 1.432840 10 6 0 -2.457551 0.784269 1.539757 11 6 0 -4.036721 3.269533 1.605948 12 1 0 -6.673956 2.815078 1.300942 13 1 0 -7.837938 0.630092 1.175156 14 1 0 -4.003696 3.530775 2.691283 15 16 0 -2.323712 3.386184 0.926980 16 8 0 -1.948902 1.780498 0.642975 17 8 0 -1.549868 3.861907 2.065744 18 1 0 -4.620565 4.081764 1.128499 19 1 0 -2.094332 0.989729 2.568016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395656 0.000000 3 C 2.428414 1.401585 0.000000 4 C 2.809834 2.431504 1.409041 0.000000 5 C 2.420587 2.793037 2.429024 1.406230 0.000000 6 C 1.398505 2.417874 2.802671 2.431549 1.394812 7 H 4.061310 2.681384 2.193956 3.443001 4.598244 8 H 1.088336 2.158150 3.414333 3.898143 3.406266 9 H 2.155407 1.089540 2.160065 3.418191 3.882555 10 C 3.802913 2.516721 1.503619 2.525195 3.810045 11 C 4.293139 3.802987 2.526444 1.485288 2.493092 12 H 3.404982 3.881441 3.416527 2.164012 1.088420 13 H 2.158866 3.404584 3.891861 3.417629 2.156406 14 H 4.736601 4.258659 3.038654 2.128487 2.986520 15 S 5.396148 4.528540 3.151626 2.822997 4.077633 16 O 4.726626 3.589810 2.407272 2.868043 4.205624 17 O 6.309655 5.364591 3.981818 3.734363 5.009352 18 H 4.819493 4.572354 3.416208 2.158581 2.647773 19 H 4.392369 3.151383 2.176584 2.990862 4.285949 6 7 8 9 10 6 C 0.000000 7 H 4.843136 0.000000 8 H 2.159460 4.748612 0.000000 9 H 3.404591 2.446050 2.483376 0.000000 10 C 4.305830 1.110173 4.673641 2.717544 0.000000 11 C 3.779593 4.012318 5.381080 4.682411 2.945284 12 H 2.153147 5.553132 4.302144 4.970959 4.686074 13 H 1.089198 5.910498 2.485924 4.303160 5.394930 14 H 4.221511 4.465146 5.795837 5.098450 3.355573 15 S 5.209558 3.558786 6.447342 5.124683 2.676448 16 O 4.970526 1.999331 5.663392 3.904838 1.433672 17 O 6.159908 4.130045 7.353272 5.871865 3.251524 18 H 4.030705 4.986622 5.887776 5.528549 3.965002 19 H 4.849075 1.804306 5.247157 3.301560 1.109711 11 12 13 14 15 11 C 0.000000 12 H 2.693430 0.000000 13 H 4.647739 2.478879 0.000000 14 H 1.116821 3.094440 5.041231 0.000000 15 S 1.846349 4.403479 6.169628 2.440495 0.000000 16 O 2.739257 4.881537 6.023902 3.388394 1.673131 17 O 2.597452 5.285550 7.125840 2.553863 1.456685 18 H 1.108400 2.418810 4.718866 1.768166 2.408314 19 H 3.145784 5.090218 5.921013 3.180845 2.913522 16 17 18 19 16 O 0.000000 17 O 2.552599 0.000000 18 H 3.559401 3.218066 0.000000 19 H 2.086205 2.966163 4.244377 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 3.173058 0.484852 -0.002442 2 6 0 2.044711 1.295321 0.131084 3 6 0 0.763055 0.729303 0.168806 4 6 0 0.612614 -0.669149 0.084561 5 6 0 1.754552 -1.475441 -0.068252 6 6 0 3.025160 -0.901612 -0.110414 7 1 0 -0.256567 2.659639 -0.049401 8 1 0 4.165829 0.930119 -0.027343 9 1 0 2.160082 2.376467 0.201157 10 6 0 -0.447552 1.614887 0.273868 11 6 0 -0.717446 -1.317397 0.214160 12 1 0 1.647502 -2.556017 -0.142780 13 1 0 3.904563 -1.534248 -0.223436 14 1 0 -0.903982 -1.550272 1.290387 15 16 0 -2.143884 -0.334114 -0.424145 16 8 0 -1.458589 1.176436 -0.643182 17 8 0 -3.047814 -0.286309 0.717151 18 1 0 -0.751734 -2.295713 -0.305718 19 1 0 -0.861237 1.630259 1.303473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4153768 0.6868065 0.5664263 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 341.1041129534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005822 -0.000053 -0.001906 Ang= 0.70 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) = -0.785730371627E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354594 -0.000638554 0.000053802 2 6 0.000639347 -0.000286544 -0.000814233 3 6 0.000123278 0.001492906 -0.000412232 4 6 0.002068437 -0.000356213 0.000208757 5 6 0.000048812 0.000248345 -0.000040264 6 6 -0.000549354 0.000353132 -0.000039641 7 1 -0.000589569 0.000758863 -0.000197243 8 1 0.000132538 -0.000125646 0.000040524 9 1 -0.000120077 -0.000194096 0.000037025 10 6 -0.000030273 0.000008745 0.001155125 11 6 0.000728057 0.001000880 -0.000410631 12 1 -0.000157745 -0.000029354 -0.000094688 13 1 -0.000033537 0.000136794 -0.000038692 14 1 0.000609732 -0.000056333 -0.001792488 15 16 -0.007330052 -0.002180727 -0.004175028 16 8 -0.001454885 -0.003066881 0.000138604 17 8 0.005023160 0.003643906 0.006324259 18 1 0.000457789 -0.000824635 0.000760349 19 1 0.000079749 0.000115410 -0.000703307 ------------------------------------------------------------------- Cartesian Forces: Max 0.007330052 RMS 0.001800212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008802502 RMS 0.001070367 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.56D-04 DEPred=-8.23D-04 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 3.2505D+00 1.0856D+00 Trust test= 6.76D-01 RLast= 3.62D-01 DXMaxT set to 1.93D+00 ITU= 1 1 0 0 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00427 0.00685 0.01086 0.01215 Eigenvalues --- 0.01856 0.02119 0.02384 0.02529 0.02711 Eigenvalues --- 0.03104 0.03691 0.04012 0.04293 0.04935 Eigenvalues --- 0.05560 0.09128 0.09304 0.10087 0.10942 Eigenvalues --- 0.11021 0.11046 0.11102 0.11298 0.11707 Eigenvalues --- 0.12804 0.14618 0.14922 0.15428 0.16831 Eigenvalues --- 0.17532 0.22453 0.25810 0.25983 0.27064 Eigenvalues --- 0.27211 0.27464 0.28371 0.28893 0.29516 Eigenvalues --- 0.29855 0.36055 0.42188 0.44792 0.45008 Eigenvalues --- 0.48022 0.52001 0.55763 0.56403 0.59053 Eigenvalues --- 0.69489 RFO step: Lambda=-4.58393728D-04 EMin= 1.56729330D-03 Quartic linear search produced a step of -0.19641. Iteration 1 RMS(Cart)= 0.04461012 RMS(Int)= 0.00113516 Iteration 2 RMS(Cart)= 0.00139358 RMS(Int)= 0.00020096 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00020096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63741 -0.00017 -0.00064 0.00047 -0.00011 2.63729 R2 2.64279 0.00078 0.00152 0.00270 0.00434 2.64713 R3 2.05666 0.00005 -0.00003 -0.00002 -0.00005 2.05661 R4 2.64861 0.00017 0.00119 -0.00044 0.00069 2.64931 R5 2.05893 0.00010 0.00014 -0.00016 -0.00002 2.05891 R6 2.66270 -0.00094 -0.00151 -0.01010 -0.01177 2.65093 R7 2.84143 -0.00184 -0.00282 0.00036 -0.00244 2.83898 R8 2.65739 0.00039 0.00113 0.00052 0.00159 2.65898 R9 2.80679 -0.00035 0.00256 -0.00211 0.00040 2.80719 R10 2.63581 0.00033 -0.00027 0.00053 0.00032 2.63613 R11 2.05682 0.00006 0.00014 -0.00008 0.00006 2.05688 R12 2.05829 0.00003 -0.00007 0.00004 -0.00003 2.05825 R13 2.09792 -0.00083 0.00097 -0.00240 -0.00143 2.09650 R14 2.70925 -0.00194 -0.00394 0.00213 -0.00177 2.70748 R15 2.09705 -0.00060 -0.00019 -0.00255 -0.00274 2.09431 R16 2.11049 -0.00174 -0.00087 -0.00369 -0.00456 2.10593 R17 3.48909 -0.00282 -0.00413 0.00076 -0.00338 3.48571 R18 2.09457 -0.00117 0.00095 -0.00334 -0.00239 2.09218 R19 3.16176 0.00168 -0.00434 0.01405 0.00976 3.17152 R20 2.75274 0.00880 0.00388 0.02398 0.02786 2.78060 A1 2.09162 -0.00023 -0.00030 -0.00028 -0.00055 2.09107 A2 2.09681 -0.00007 0.00016 -0.00073 -0.00058 2.09623 A3 2.09475 0.00030 0.00013 0.00100 0.00112 2.09587 A4 2.10291 -0.00016 -0.00013 -0.00412 -0.00440 2.09851 A5 2.09068 -0.00013 -0.00015 0.00097 0.00090 2.09158 A6 2.08958 0.00029 0.00027 0.00317 0.00351 2.09310 A7 2.09074 0.00077 0.00080 0.00564 0.00658 2.09732 A8 2.09470 -0.00096 -0.00219 0.00777 0.00620 2.10091 A9 2.09758 0.00019 0.00125 -0.01374 -0.01293 2.08465 A10 2.08158 -0.00042 -0.00060 0.00051 0.00000 2.08157 A11 2.12182 0.00080 0.00249 -0.00753 -0.00564 2.11618 A12 2.07879 -0.00038 -0.00174 0.00701 0.00583 2.08462 A13 2.10266 0.00013 0.00040 -0.00234 -0.00209 2.10058 A14 2.09072 0.00010 -0.00026 0.00271 0.00252 2.09323 A15 2.08974 -0.00022 -0.00013 -0.00034 -0.00041 2.08933 A16 2.09655 -0.00008 -0.00014 0.00063 0.00052 2.09707 A17 2.09261 0.00018 0.00003 0.00053 0.00054 2.09315 A18 2.09402 -0.00010 0.00012 -0.00115 -0.00105 2.09297 A19 1.97731 -0.00025 -0.00145 0.00271 0.00143 1.97874 A20 1.92087 -0.00118 -0.00035 -0.01770 -0.01859 1.90228 A21 1.95317 0.00089 0.00206 0.00356 0.00566 1.95883 A22 1.79555 0.00009 -0.00317 0.00149 -0.00150 1.79404 A23 1.89786 0.00012 -0.00010 0.00575 0.00558 1.90344 A24 1.91221 0.00028 0.00268 0.00421 0.00705 1.91926 A25 1.90145 0.00088 0.00103 0.00165 0.00287 1.90431 A26 2.01444 -0.00063 0.00136 -0.01743 -0.01674 1.99770 A27 1.95196 -0.00006 -0.00139 0.00960 0.00846 1.96042 A28 1.89142 -0.00035 0.00240 0.00693 0.00951 1.90093 A29 1.83669 -0.00015 -0.00188 -0.00318 -0.00516 1.83153 A30 1.85876 0.00031 -0.00180 0.00361 0.00209 1.86086 A31 1.78199 -0.00038 0.00067 -0.00540 -0.00557 1.77642 A32 1.79879 0.00116 0.00392 -0.00655 -0.00253 1.79626 A33 1.90404 0.00050 0.00804 -0.01389 -0.00556 1.89847 A34 2.07283 0.00057 0.00621 -0.01516 -0.00954 2.06329 D1 0.00907 0.00008 -0.00152 0.00540 0.00388 0.01296 D2 -3.12674 -0.00006 -0.00191 0.00204 0.00013 -3.12660 D3 -3.13758 0.00009 -0.00075 0.00387 0.00312 -3.13446 D4 0.00979 -0.00005 -0.00113 0.00051 -0.00063 0.00917 D5 -0.01382 0.00004 0.00167 -0.00131 0.00036 -0.01345 D6 3.13224 -0.00005 0.00157 -0.00321 -0.00165 3.13060 D7 3.13283 0.00003 0.00090 0.00023 0.00113 3.13396 D8 -0.00429 -0.00005 0.00080 -0.00167 -0.00088 -0.00518 D9 0.01092 -0.00019 -0.00002 -0.00667 -0.00673 0.00419 D10 -3.11145 -0.00011 -0.01254 0.01349 0.00097 -3.11049 D11 -3.13645 -0.00005 0.00036 -0.00331 -0.00298 -3.13943 D12 0.02436 0.00003 -0.01216 0.01684 0.00471 0.02907 D13 -0.02595 0.00019 0.00143 0.00384 0.00530 -0.02065 D14 3.06714 0.00038 0.00642 0.00381 0.01027 3.07740 D15 3.09640 0.00010 0.01406 -0.01611 -0.00211 3.09429 D16 -0.09370 0.00029 0.01905 -0.01614 0.00285 -0.09085 D17 0.36470 0.00034 0.01444 -0.06809 -0.05357 0.31113 D18 2.36396 -0.00045 0.00945 -0.07595 -0.06635 2.29762 D19 -1.78862 -0.00032 0.01408 -0.08060 -0.06661 -1.85522 D20 -2.75760 0.00041 0.00186 -0.04807 -0.04614 -2.80375 D21 -0.75834 -0.00038 -0.00313 -0.05593 -0.05892 -0.81726 D22 1.37227 -0.00025 0.00149 -0.06058 -0.05918 1.31309 D23 0.02136 -0.00009 -0.00129 0.00010 -0.00118 0.02018 D24 -3.13249 0.00005 -0.00126 0.00259 0.00135 -3.13114 D25 -3.07293 -0.00030 -0.00621 0.00054 -0.00573 -3.07867 D26 0.05640 -0.00017 -0.00618 0.00302 -0.00321 0.05320 D27 -1.56731 0.00031 -0.02541 0.09190 0.06654 -1.50077 D28 0.56450 0.00009 -0.02043 0.09000 0.06944 0.63394 D29 2.69297 -0.00002 -0.02294 0.08925 0.06619 2.75916 D30 1.52585 0.00049 -0.02042 0.09169 0.07136 1.59721 D31 -2.62552 0.00028 -0.01544 0.08979 0.07426 -2.55127 D32 -0.49705 0.00016 -0.01795 0.08904 0.07100 -0.42605 D33 -0.00151 -0.00004 -0.00026 -0.00142 -0.00169 -0.00320 D34 3.13561 0.00005 -0.00016 0.00049 0.00032 3.13594 D35 -3.13085 -0.00017 -0.00029 -0.00392 -0.00423 -3.13509 D36 0.00627 -0.00009 -0.00019 -0.00202 -0.00222 0.00405 D37 1.12121 0.00057 -0.00643 0.03917 0.03243 1.15364 D38 -3.04986 -0.00024 -0.01003 0.03457 0.02441 -3.02545 D39 -1.03349 0.00005 -0.01063 0.04367 0.03304 -1.00045 D40 -0.21802 0.00005 0.00796 -0.08450 -0.07639 -0.29441 D41 -2.19289 -0.00075 -0.00240 -0.06548 -0.06768 -2.26057 D42 1.91915 0.00049 0.01220 -0.08911 -0.07701 1.84214 D43 -0.05573 -0.00030 0.00184 -0.07009 -0.06829 -0.12402 D44 -2.39572 0.00031 0.01025 -0.08782 -0.07752 -2.47324 D45 1.91259 -0.00048 -0.00011 -0.06880 -0.06881 1.84379 D46 -0.60709 -0.00067 0.00290 0.02882 0.03203 -0.57506 D47 1.28820 0.00062 0.01054 0.01441 0.02494 1.31314 Item Value Threshold Converged? Maximum Force 0.008803 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.207391 0.001800 NO RMS Displacement 0.044907 0.001200 NO Predicted change in Energy=-2.890037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.020313 -0.529470 1.286343 2 6 0 -4.630196 -0.486689 1.402246 3 6 0 -3.966621 0.745203 1.489307 4 6 0 -4.697049 1.942615 1.465466 5 6 0 -6.096503 1.892056 1.328252 6 6 0 -6.752397 0.663958 1.241347 7 1 0 -1.976171 -0.144205 1.249970 8 1 0 -6.533812 -1.487098 1.225602 9 1 0 -4.059148 -1.414343 1.423172 10 6 0 -2.467551 0.796211 1.573962 11 6 0 -4.027265 3.257393 1.637100 12 1 0 -6.673028 2.814810 1.298650 13 1 0 -7.836464 0.632996 1.140577 14 1 0 -3.937395 3.481791 2.724978 15 16 0 -2.356682 3.370294 0.863275 16 8 0 -1.979225 1.752405 0.625299 17 8 0 -1.522798 3.895361 1.955997 18 1 0 -4.625489 4.091454 1.222108 19 1 0 -2.113645 1.057625 2.591142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395596 0.000000 3 C 2.425621 1.401952 0.000000 4 C 2.809683 2.431047 1.402814 0.000000 5 C 2.423087 2.795347 2.424378 1.407074 0.000000 6 C 1.400801 2.419424 2.797969 2.430977 1.394981 7 H 4.062614 2.680360 2.193222 3.435758 4.596697 8 H 1.088312 2.157725 3.412210 3.897970 3.408879 9 H 2.155896 1.089530 2.162540 3.417291 3.884856 10 C 3.802929 2.520387 1.502325 2.509317 3.798756 11 C 4.293670 3.799583 2.517263 1.485499 2.498255 12 H 3.407404 3.883786 3.412368 2.166344 1.088454 13 H 2.161245 3.406218 3.887143 3.417101 2.155902 14 H 4.743251 4.240098 3.002773 2.128968 3.023218 15 S 5.367433 4.509510 3.142439 2.806817 4.048167 16 O 4.687678 3.555958 2.389709 2.851075 4.179189 17 O 6.344700 5.400456 4.014171 3.758950 5.032502 18 H 4.827277 4.581689 3.420950 2.163759 2.648113 19 H 4.414003 3.182987 2.178341 2.953697 4.260789 6 7 8 9 10 6 C 0.000000 7 H 4.844124 0.000000 8 H 2.162191 4.751426 0.000000 9 H 3.406756 2.445822 2.483604 0.000000 10 C 4.299770 1.109418 4.676466 2.728089 0.000000 11 C 3.782706 3.990955 5.381664 4.676740 2.914465 12 H 2.153078 5.551451 4.304780 4.973290 4.672962 13 H 1.089181 5.912617 2.489765 4.305760 5.388848 14 H 4.250362 4.378344 5.803393 5.067707 3.270721 15 S 5.175858 3.556125 6.416694 5.109269 2.672689 16 O 4.934308 1.996836 5.621300 3.871818 1.432735 17 O 6.188812 4.125787 7.390170 5.908463 3.262398 18 H 4.033837 4.996046 5.895927 5.538500 3.954633 19 H 4.847157 1.806110 5.279980 3.355557 1.108261 11 12 13 14 15 11 C 0.000000 12 H 2.703792 0.000000 13 H 4.652310 2.477676 0.000000 14 H 1.114410 3.156416 5.082194 0.000000 15 S 1.844560 4.373667 6.131697 2.444796 0.000000 16 O 2.735543 4.859413 5.985468 3.351695 1.678294 17 O 2.604046 5.303260 7.153343 2.567616 1.471428 18 H 1.107136 2.414145 4.719951 1.761755 2.407555 19 H 3.067754 5.054326 5.919045 3.036537 2.897073 16 17 18 19 16 O 0.000000 17 O 2.563463 0.000000 18 H 3.581905 3.194329 0.000000 19 H 2.089337 2.967365 4.169860 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 3.169193 0.479819 -0.035495 2 6 0 2.046388 1.294042 0.119552 3 6 0 0.767040 0.725601 0.194479 4 6 0 0.608505 -0.666183 0.119032 5 6 0 1.743299 -1.479186 -0.057383 6 6 0 3.014256 -0.909036 -0.132027 7 1 0 -0.260092 2.656922 0.035658 8 1 0 4.161915 0.922874 -0.086740 9 1 0 2.165141 2.375358 0.180606 10 6 0 -0.447053 1.601323 0.321251 11 6 0 -0.726003 -1.299418 0.276543 12 1 0 1.631815 -2.559666 -0.127141 13 1 0 3.888313 -1.545500 -0.263376 14 1 0 -0.926746 -1.462571 1.360513 15 16 0 -2.119748 -0.334858 -0.451126 16 8 0 -1.426389 1.182189 -0.636850 17 8 0 -3.092350 -0.279235 0.651622 18 1 0 -0.768731 -2.308626 -0.176693 19 1 0 -0.879468 1.573536 1.341294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253207 0.6881566 0.5683379 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 341.2539702294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000562 0.001579 0.001347 Ang= 0.25 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) = -0.787724744068E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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 0.000292619 0.000446293 -0.000067042 2 6 -0.000772666 -0.000379063 -0.000370534 3 6 0.002368400 -0.002976480 0.000480468 4 6 -0.002256078 0.004010731 -0.000123493 5 6 -0.000567659 -0.000411832 -0.000204124 6 6 0.000447336 -0.000023241 0.000001052 7 1 -0.000253585 0.000212953 0.000205304 8 1 -0.000028008 0.000057998 0.000002980 9 1 -0.000001900 0.000068889 -0.000017623 10 6 0.000409505 -0.001312778 0.000030986 11 6 0.000592650 0.000521311 -0.001000595 12 1 0.000062998 -0.000037564 0.000007491 13 1 0.000046401 -0.000054709 0.000020844 14 1 0.000951030 0.000224172 -0.000766157 15 16 0.000726033 0.001028008 0.005224203 16 8 -0.000035642 0.000260024 0.000266391 17 8 -0.002254289 -0.000906970 -0.003650639 18 1 -0.000110305 -0.000675107 0.000351097 19 1 0.000383162 -0.000052637 -0.000390609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005224203 RMS 0.001271573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312254 RMS 0.000702152 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -1.99D-04 DEPred=-2.89D-04 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 3.2505D+00 8.9554D-01 Trust test= 6.90D-01 RLast= 2.99D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 0 0 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00451 0.00742 0.01085 0.01215 Eigenvalues --- 0.01798 0.01928 0.02383 0.02527 0.02706 Eigenvalues --- 0.03097 0.03700 0.04006 0.04372 0.04957 Eigenvalues --- 0.05577 0.09108 0.09349 0.09922 0.10942 Eigenvalues --- 0.11008 0.11072 0.11094 0.11311 0.11921 Eigenvalues --- 0.12812 0.14563 0.14916 0.15562 0.16761 Eigenvalues --- 0.17528 0.22890 0.25809 0.25982 0.27068 Eigenvalues --- 0.27214 0.27463 0.28434 0.29173 0.29631 Eigenvalues --- 0.29961 0.39804 0.43887 0.44854 0.45673 Eigenvalues --- 0.48571 0.53538 0.55587 0.56569 0.59002 Eigenvalues --- 0.69628 RFO step: Lambda=-1.37403324D-04 EMin= 1.71610193D-03 Quartic linear search produced a step of -0.20723. Iteration 1 RMS(Cart)= 0.00929841 RMS(Int)= 0.00008426 Iteration 2 RMS(Cart)= 0.00007799 RMS(Int)= 0.00004525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63729 -0.00037 0.00002 0.00018 0.00019 2.63748 R2 2.64713 -0.00022 -0.00090 -0.00110 -0.00203 2.64510 R3 2.05661 -0.00004 0.00001 0.00010 0.00011 2.05672 R4 2.64931 0.00022 -0.00014 -0.00068 -0.00081 2.64849 R5 2.05891 -0.00006 0.00000 -0.00002 -0.00001 2.05890 R6 2.65093 0.00393 0.00244 0.00473 0.00722 2.65816 R7 2.83898 0.00018 0.00051 0.00116 0.00167 2.84065 R8 2.65898 0.00014 -0.00033 -0.00086 -0.00118 2.65780 R9 2.80719 -0.00023 -0.00008 -0.00207 -0.00212 2.80507 R10 2.63613 -0.00029 -0.00007 0.00024 0.00016 2.63630 R11 2.05688 -0.00007 -0.00001 -0.00003 -0.00005 2.05683 R12 2.05825 -0.00005 0.00001 0.00004 0.00005 2.05830 R13 2.09650 -0.00035 0.00030 -0.00176 -0.00147 2.09503 R14 2.70748 0.00013 0.00037 0.00063 0.00097 2.70845 R15 2.09431 -0.00025 0.00057 -0.00187 -0.00130 2.09301 R16 2.10593 -0.00063 0.00094 -0.00145 -0.00051 2.10542 R17 3.48571 -0.00170 0.00070 -0.00640 -0.00569 3.48002 R18 2.09218 -0.00058 0.00049 -0.00268 -0.00218 2.09000 R19 3.17152 0.00065 -0.00202 0.00196 -0.00010 3.17142 R20 2.78060 -0.00431 -0.00577 0.00067 -0.00510 2.77550 A1 2.09107 0.00053 0.00011 0.00044 0.00054 2.09161 A2 2.09623 -0.00021 0.00012 -0.00058 -0.00046 2.09577 A3 2.09587 -0.00032 -0.00023 0.00015 -0.00008 2.09579 A4 2.09851 0.00000 0.00091 0.00016 0.00111 2.09962 A5 2.09158 0.00004 -0.00019 -0.00045 -0.00066 2.09092 A6 2.09310 -0.00003 -0.00073 0.00029 -0.00045 2.09265 A7 2.09732 -0.00055 -0.00136 -0.00058 -0.00197 2.09534 A8 2.10091 0.00045 -0.00129 -0.00015 -0.00159 2.09932 A9 2.08465 0.00010 0.00268 0.00039 0.00319 2.08784 A10 2.08157 -0.00044 0.00000 -0.00064 -0.00067 2.08090 A11 2.11618 -0.00006 0.00117 -0.00147 -0.00014 2.11604 A12 2.08462 0.00051 -0.00121 0.00237 0.00102 2.08564 A13 2.10058 -0.00003 0.00043 0.00027 0.00073 2.10131 A14 2.09323 -0.00002 -0.00052 0.00029 -0.00025 2.09298 A15 2.08933 0.00005 0.00008 -0.00054 -0.00047 2.08886 A16 2.09707 0.00050 -0.00011 0.00042 0.00030 2.09737 A17 2.09315 -0.00031 -0.00011 0.00014 0.00003 2.09318 A18 2.09297 -0.00019 0.00022 -0.00056 -0.00034 2.09263 A19 1.97874 0.00016 -0.00030 -0.00150 -0.00182 1.97692 A20 1.90228 -0.00099 0.00385 -0.00331 0.00062 1.90290 A21 1.95883 0.00058 -0.00117 0.00337 0.00221 1.96104 A22 1.79404 0.00065 0.00031 0.00198 0.00227 1.79631 A23 1.90344 -0.00023 -0.00116 0.00145 0.00030 1.90374 A24 1.91926 -0.00019 -0.00146 -0.00229 -0.00377 1.91549 A25 1.90431 0.00100 -0.00059 0.00488 0.00423 1.90854 A26 1.99770 -0.00020 0.00347 -0.00446 -0.00080 1.99690 A27 1.96042 -0.00054 -0.00175 -0.00121 -0.00302 1.95739 A28 1.90093 -0.00094 -0.00197 -0.00530 -0.00731 1.89362 A29 1.83153 0.00003 0.00107 -0.00115 -0.00004 1.83149 A30 1.86086 0.00061 -0.00043 0.00728 0.00678 1.86763 A31 1.77642 0.00067 0.00116 0.00129 0.00259 1.77901 A32 1.79626 0.00063 0.00052 0.00303 0.00352 1.79978 A33 1.89847 0.00027 0.00115 0.00329 0.00440 1.90287 A34 2.06329 0.00071 0.00198 0.00728 0.00932 2.07261 D1 0.01296 0.00002 -0.00080 0.00207 0.00126 0.01422 D2 -3.12660 -0.00001 -0.00003 0.00048 0.00044 -3.12616 D3 -3.13446 0.00003 -0.00065 0.00167 0.00103 -3.13343 D4 0.00917 0.00000 0.00013 0.00008 0.00021 0.00938 D5 -0.01345 0.00006 -0.00008 0.00094 0.00087 -0.01258 D6 3.13060 -0.00001 0.00034 -0.00044 -0.00009 3.13051 D7 3.13396 0.00005 -0.00023 0.00134 0.00110 3.13506 D8 -0.00518 -0.00002 0.00018 -0.00004 0.00014 -0.00503 D9 0.00419 -0.00014 0.00139 -0.00505 -0.00365 0.00055 D10 -3.11049 0.00004 -0.00020 0.00955 0.00931 -3.10118 D11 -3.13943 -0.00011 0.00062 -0.00346 -0.00283 3.14093 D12 0.02907 0.00007 -0.00098 0.01114 0.01013 0.03920 D13 -0.02065 0.00018 -0.00110 0.00497 0.00387 -0.01678 D14 3.07740 0.00045 -0.00213 0.01204 0.00989 3.08730 D15 3.09429 0.00000 0.00044 -0.00950 -0.00908 3.08521 D16 -0.09085 0.00027 -0.00059 -0.00244 -0.00305 -0.09390 D17 0.31113 0.00008 0.01110 -0.01435 -0.00327 0.30786 D18 2.29762 0.00034 0.01375 -0.01483 -0.00112 2.29650 D19 -1.85522 -0.00020 0.01380 -0.01782 -0.00400 -1.85922 D20 -2.80375 0.00027 0.00956 0.00016 0.00971 -2.79403 D21 -0.81726 0.00054 0.01221 -0.00032 0.01186 -0.80540 D22 1.31309 -0.00001 0.01226 -0.00331 0.00898 1.32207 D23 0.02018 -0.00008 0.00024 -0.00196 -0.00173 0.01845 D24 -3.13114 0.00001 -0.00028 -0.00004 -0.00032 -3.13146 D25 -3.07867 -0.00033 0.00119 -0.00880 -0.00762 -3.08629 D26 0.05320 -0.00024 0.00066 -0.00688 -0.00621 0.04699 D27 -1.50077 0.00027 -0.01379 0.02562 0.01182 -1.48894 D28 0.63394 -0.00032 -0.01439 0.01931 0.00495 0.63889 D29 2.75916 -0.00008 -0.01372 0.02469 0.01101 2.77017 D30 1.59721 0.00052 -0.01479 0.03262 0.01782 1.61503 D31 -2.55127 -0.00008 -0.01539 0.02631 0.01095 -2.54032 D32 -0.42605 0.00017 -0.01471 0.03170 0.01701 -0.40904 D33 -0.00320 -0.00005 0.00035 -0.00100 -0.00064 -0.00384 D34 3.13594 0.00002 -0.00007 0.00038 0.00032 3.13625 D35 -3.13509 -0.00014 0.00088 -0.00293 -0.00205 -3.13714 D36 0.00405 -0.00008 0.00046 -0.00155 -0.00109 0.00296 D37 1.15364 -0.00029 -0.00672 -0.01300 -0.01965 1.13399 D38 -3.02545 -0.00023 -0.00506 -0.01522 -0.02025 -3.04570 D39 -1.00045 -0.00024 -0.00685 -0.01352 -0.02036 -1.02081 D40 -0.29441 -0.00002 0.01583 -0.02758 -0.01177 -0.30618 D41 -2.26057 -0.00075 0.01402 -0.03253 -0.01853 -2.27911 D42 1.84214 0.00043 0.01596 -0.02834 -0.01234 1.82979 D43 -0.12402 -0.00029 0.01415 -0.03329 -0.01911 -0.14313 D44 -2.47324 0.00034 0.01606 -0.02853 -0.01248 -2.48572 D45 1.84379 -0.00039 0.01426 -0.03348 -0.01925 1.82454 D46 -0.57506 -0.00049 -0.00664 0.02276 0.01611 -0.55895 D47 1.31314 0.00058 -0.00517 0.02775 0.02260 1.33574 Item Value Threshold Converged? Maximum Force 0.004312 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.043795 0.001800 NO RMS Displacement 0.009293 0.001200 NO Predicted change in Energy=-8.358627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.020699 -0.528111 1.282378 2 6 0 -4.630985 -0.486742 1.404657 3 6 0 -3.965829 0.743217 1.499699 4 6 0 -4.697994 1.943984 1.472835 5 6 0 -6.096180 1.892697 1.329504 6 6 0 -6.751734 0.664701 1.237370 7 1 0 -1.980181 -0.150836 1.248102 8 1 0 -6.534230 -1.485449 1.216488 9 1 0 -4.061330 -1.415256 1.425100 10 6 0 -2.465430 0.789412 1.579090 11 6 0 -4.028109 3.258018 1.640010 12 1 0 -6.672865 2.815253 1.297819 13 1 0 -7.835363 0.634319 1.131547 14 1 0 -3.924170 3.483904 2.726048 15 16 0 -2.364398 3.369147 0.858336 16 8 0 -1.976967 1.751488 0.635684 17 8 0 -1.527231 3.918508 1.932822 18 1 0 -4.633145 4.089352 1.232566 19 1 0 -2.104911 1.044759 2.594738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395696 0.000000 3 C 2.426107 1.401523 0.000000 4 C 2.810174 2.432605 1.406637 0.000000 5 C 2.422443 2.795385 2.426657 1.406449 0.000000 6 C 1.399729 2.418964 2.799330 2.431020 1.395068 7 H 4.058239 2.676585 2.192130 3.438791 4.596097 8 H 1.088371 2.157583 3.412308 3.898524 3.408303 9 H 2.155579 1.089524 2.161872 3.419373 3.884881 10 C 3.803136 2.519648 1.503208 2.515684 3.802877 11 C 4.293378 3.800274 2.519482 1.484378 2.497485 12 H 3.406412 3.883795 3.414986 2.165608 1.088430 13 H 2.160324 3.405790 3.888533 3.416839 2.155798 14 H 4.751409 4.244019 3.002838 2.130892 3.033134 15 S 5.360687 4.505970 3.141884 2.802565 4.040804 16 O 4.686848 3.555953 2.391381 2.853395 4.179621 17 O 6.355058 5.414654 4.027013 3.763519 5.034203 18 H 4.821696 4.579330 3.422468 2.159754 2.641053 19 H 4.419231 3.184782 2.180150 2.965021 4.272007 6 7 8 9 10 6 C 0.000000 7 H 4.840759 0.000000 8 H 2.161224 4.745689 0.000000 9 H 3.405839 2.441571 2.482676 0.000000 10 C 4.301713 1.108642 4.675640 2.726017 0.000000 11 C 3.782268 3.995984 5.381496 4.678331 2.922275 12 H 2.152847 5.551707 4.303705 4.973281 4.678211 13 H 1.089208 5.908741 2.488690 4.304678 5.390782 14 H 4.261360 4.378900 5.812543 5.070804 3.271655 15 S 5.167825 3.562277 6.409593 5.107965 2.680434 16 O 4.933714 1.998475 5.619941 3.872468 1.433248 17 O 6.194058 4.151334 7.401752 5.926928 3.285816 18 H 4.026994 5.001766 5.890059 5.537576 3.963417 19 H 4.855910 1.805114 5.283975 3.353700 1.107573 11 12 13 14 15 11 C 0.000000 12 H 2.703308 0.000000 13 H 4.651615 2.476999 0.000000 14 H 1.114140 3.168952 5.095096 0.000000 15 S 1.841548 4.366101 6.122532 2.436064 0.000000 16 O 2.735961 4.860193 5.984543 3.341031 1.678242 17 O 2.603147 5.300750 7.156849 2.561915 1.468730 18 H 1.105982 2.405835 4.711864 1.760597 2.409556 19 H 3.083620 5.067825 5.928531 3.045714 2.912937 16 17 18 19 16 O 0.000000 17 O 2.565309 0.000000 18 H 3.588476 3.188456 0.000000 19 H 2.086559 3.005043 4.185335 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 3.169317 0.473621 -0.043282 2 6 0 2.049691 1.291228 0.117732 3 6 0 0.769209 0.727927 0.203304 4 6 0 0.606855 -0.667264 0.127736 5 6 0 1.739086 -1.481513 -0.054329 6 6 0 3.010818 -0.913960 -0.136766 7 1 0 -0.247371 2.662287 0.029383 8 1 0 4.162743 0.914353 -0.101687 9 1 0 2.172477 2.372245 0.175936 10 6 0 -0.440971 1.611334 0.324516 11 6 0 -0.728506 -1.296473 0.283584 12 1 0 1.625414 -2.561758 -0.123831 13 1 0 3.882604 -1.552590 -0.272830 14 1 0 -0.940415 -1.449428 1.366638 15 16 0 -2.114524 -0.332931 -0.452513 16 8 0 -1.425961 1.187628 -0.626518 17 8 0 -3.103470 -0.289410 0.632502 18 1 0 -0.766813 -2.308822 -0.160125 19 1 0 -0.873801 1.595473 1.343890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4216019 0.6884256 0.5678256 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 341.1791646212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000228 0.000580 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788813894440E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-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 0.000154188 -0.000022617 0.000007341 2 6 -0.000262978 -0.000153040 0.000032094 3 6 0.001199285 -0.000722053 -0.000469612 4 6 -0.000656694 0.000785124 -0.000112379 5 6 -0.000223524 -0.000117364 -0.000097348 6 6 0.000007292 0.000053929 -0.000023794 7 1 0.000019101 0.000117298 -0.000037701 8 1 -0.000013416 0.000011097 -0.000013750 9 1 0.000008616 0.000000814 -0.000032084 10 6 -0.000630033 0.000258129 0.000222754 11 6 0.000657236 0.000034952 0.000145101 12 1 0.000012603 0.000008596 0.000030757 13 1 -0.000001586 -0.000023987 0.000019277 14 1 0.000323767 0.000146012 -0.000305759 15 16 0.000758049 0.000428033 0.002389738 16 8 -0.000205537 -0.000296405 0.000231280 17 8 -0.001313305 -0.000478446 -0.001928988 18 1 -0.000056823 0.000042738 0.000020159 19 1 0.000223759 -0.000072810 -0.000077086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389738 RMS 0.000546684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002338733 RMS 0.000297590 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -1.09D-04 DEPred=-8.36D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.63D-02 DXNew= 3.2505D+00 2.2895D-01 Trust test= 1.30D+00 RLast= 7.63D-02 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 0 0 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00118 0.00443 0.00753 0.01088 0.01216 Eigenvalues --- 0.01856 0.02224 0.02389 0.02532 0.02713 Eigenvalues --- 0.03108 0.03591 0.03980 0.04070 0.04938 Eigenvalues --- 0.05763 0.09130 0.09376 0.09526 0.10826 Eigenvalues --- 0.10942 0.11043 0.11097 0.11276 0.11477 Eigenvalues --- 0.12670 0.14584 0.14916 0.15502 0.16816 Eigenvalues --- 0.17572 0.23337 0.25811 0.25980 0.27067 Eigenvalues --- 0.27200 0.27465 0.28242 0.28672 0.29468 Eigenvalues --- 0.29858 0.39160 0.43763 0.44862 0.45693 Eigenvalues --- 0.48589 0.52505 0.54166 0.56023 0.58989 Eigenvalues --- 0.69444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.12294656D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44372 -0.44372 Iteration 1 RMS(Cart)= 0.03623843 RMS(Int)= 0.00083438 Iteration 2 RMS(Cart)= 0.00101344 RMS(Int)= 0.00015661 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00015661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 -0.00010 0.00008 0.00016 0.00029 2.63777 R2 2.64510 0.00008 -0.00090 0.00143 0.00060 2.64570 R3 2.05672 0.00000 0.00005 0.00005 0.00010 2.05682 R4 2.64849 0.00016 -0.00036 -0.00015 -0.00054 2.64796 R5 2.05890 0.00000 -0.00001 0.00013 0.00012 2.05903 R6 2.65816 0.00091 0.00321 -0.00100 0.00215 2.66031 R7 2.84065 -0.00052 0.00074 -0.00277 -0.00193 2.83873 R8 2.65780 0.00017 -0.00052 -0.00022 -0.00078 2.65702 R9 2.80507 0.00028 -0.00094 -0.00083 -0.00187 2.80320 R10 2.63630 0.00001 0.00007 0.00051 0.00061 2.63690 R11 2.05683 0.00000 -0.00002 0.00008 0.00006 2.05690 R12 2.05830 0.00000 0.00002 0.00005 0.00007 2.05837 R13 2.09503 -0.00008 -0.00065 0.00008 -0.00057 2.09446 R14 2.70845 -0.00041 0.00043 -0.00136 -0.00085 2.70760 R15 2.09301 -0.00001 -0.00058 -0.00169 -0.00227 2.09074 R16 2.10542 -0.00024 -0.00023 -0.00266 -0.00289 2.10253 R17 3.48002 -0.00072 -0.00253 -0.00725 -0.00988 3.47014 R18 2.09000 0.00006 -0.00097 -0.00011 -0.00108 2.08893 R19 3.17142 0.00004 -0.00004 0.00275 0.00274 3.17416 R20 2.77550 -0.00234 -0.00226 -0.00576 -0.00802 2.76748 A1 2.09161 0.00011 0.00024 0.00022 0.00049 2.09210 A2 2.09577 -0.00004 -0.00020 -0.00020 -0.00042 2.09535 A3 2.09579 -0.00008 -0.00004 -0.00002 -0.00007 2.09572 A4 2.09962 0.00001 0.00049 -0.00138 -0.00095 2.09867 A5 2.09092 0.00000 -0.00029 0.00042 0.00016 2.09109 A6 2.09265 -0.00001 -0.00020 0.00095 0.00078 2.09343 A7 2.09534 -0.00010 -0.00088 0.00138 0.00051 2.09586 A8 2.09932 0.00013 -0.00070 0.00636 0.00591 2.10523 A9 2.08784 -0.00003 0.00141 -0.00776 -0.00666 2.08117 A10 2.08090 -0.00013 -0.00030 0.00048 0.00029 2.08119 A11 2.11604 -0.00011 -0.00006 -0.00733 -0.00789 2.10816 A12 2.08564 0.00024 0.00045 0.00697 0.00778 2.09342 A13 2.10131 0.00000 0.00033 -0.00111 -0.00088 2.10043 A14 2.09298 -0.00002 -0.00011 0.00069 0.00062 2.09361 A15 2.08886 0.00002 -0.00021 0.00042 0.00025 2.08912 A16 2.09737 0.00011 0.00013 0.00038 0.00053 2.09790 A17 2.09318 -0.00008 0.00002 -0.00012 -0.00011 2.09307 A18 2.09263 -0.00003 -0.00015 -0.00027 -0.00042 2.09221 A19 1.97692 0.00000 -0.00081 0.00018 -0.00055 1.97637 A20 1.90290 -0.00019 0.00028 -0.00898 -0.00890 1.89401 A21 1.96104 0.00033 0.00098 0.00662 0.00759 1.96863 A22 1.79631 -0.00004 0.00101 -0.00301 -0.00192 1.79440 A23 1.90374 -0.00011 0.00013 -0.00064 -0.00052 1.90322 A24 1.91549 -0.00003 -0.00167 0.00514 0.00350 1.91899 A25 1.90854 0.00049 0.00188 0.00512 0.00714 1.91569 A26 1.99690 -0.00013 -0.00036 -0.01138 -0.01243 1.98447 A27 1.95739 -0.00014 -0.00134 0.00493 0.00383 1.96123 A28 1.89362 -0.00030 -0.00324 0.00443 0.00137 1.89498 A29 1.83149 -0.00003 -0.00002 -0.00473 -0.00483 1.82665 A30 1.86763 0.00010 0.00301 0.00212 0.00541 1.87304 A31 1.77901 0.00009 0.00115 -0.00240 -0.00208 1.77692 A32 1.79978 0.00018 0.00156 -0.00077 0.00086 1.80065 A33 1.90287 0.00022 0.00195 0.00514 0.00729 1.91016 A34 2.07261 0.00024 0.00414 0.00001 0.00372 2.07633 D1 0.01422 -0.00001 0.00056 -0.00043 0.00015 0.01436 D2 -3.12616 -0.00001 0.00020 0.00058 0.00079 -3.12537 D3 -3.13343 0.00000 0.00046 -0.00059 -0.00013 -3.13356 D4 0.00938 0.00000 0.00009 0.00042 0.00051 0.00989 D5 -0.01258 0.00002 0.00039 -0.00023 0.00016 -0.01242 D6 3.13051 0.00001 -0.00004 -0.00006 -0.00011 3.13040 D7 3.13506 0.00001 0.00049 -0.00007 0.00043 3.13550 D8 -0.00503 0.00001 0.00006 0.00011 0.00017 -0.00486 D9 0.00055 -0.00001 -0.00162 0.00175 0.00011 0.00066 D10 -3.10118 -0.00006 0.00413 0.00264 0.00679 -3.09438 D11 3.14093 -0.00001 -0.00126 0.00074 -0.00053 3.14040 D12 0.03920 -0.00006 0.00449 0.00163 0.00615 0.04536 D13 -0.01678 0.00002 0.00172 -0.00241 -0.00069 -0.01747 D14 3.08730 0.00010 0.00439 0.00137 0.00578 3.09308 D15 3.08521 0.00008 -0.00403 -0.00297 -0.00699 3.07821 D16 -0.09390 0.00016 -0.00136 0.00081 -0.00052 -0.09442 D17 0.30786 0.00014 -0.00145 -0.02367 -0.02510 0.28276 D18 2.29650 -0.00003 -0.00050 -0.03286 -0.03326 2.26324 D19 -1.85922 0.00002 -0.00178 -0.02824 -0.03005 -1.88928 D20 -2.79403 0.00008 0.00431 -0.02298 -0.01863 -2.81266 D21 -0.80540 -0.00008 0.00526 -0.03218 -0.02679 -0.83219 D22 1.32207 -0.00003 0.00398 -0.02756 -0.02359 1.29848 D23 0.01845 -0.00002 -0.00077 0.00175 0.00099 0.01944 D24 -3.13146 0.00000 -0.00014 0.00094 0.00082 -3.13064 D25 -3.08629 -0.00009 -0.00338 -0.00165 -0.00508 -3.09137 D26 0.04699 -0.00008 -0.00275 -0.00246 -0.00526 0.04173 D27 -1.48894 0.00009 0.00525 0.05069 0.05599 -1.43295 D28 0.63889 -0.00002 0.00219 0.05239 0.05445 0.69334 D29 2.77017 -0.00010 0.00489 0.05042 0.05518 2.82535 D30 1.61503 0.00016 0.00791 0.05434 0.06235 1.67738 D31 -2.54032 0.00006 0.00486 0.05604 0.06080 -2.47952 D32 -0.40904 -0.00002 0.00755 0.05407 0.06154 -0.34751 D33 -0.00384 -0.00001 -0.00028 -0.00045 -0.00075 -0.00459 D34 3.13625 0.00000 0.00014 -0.00062 -0.00048 3.13577 D35 -3.13714 -0.00002 -0.00091 0.00035 -0.00057 -3.13771 D36 0.00296 -0.00001 -0.00048 0.00018 -0.00031 0.00265 D37 1.13399 0.00016 -0.00872 0.00463 -0.00425 1.12974 D38 -3.04570 0.00005 -0.00899 -0.00099 -0.01002 -3.05572 D39 -1.02081 -0.00011 -0.00903 -0.00105 -0.01010 -1.03091 D40 -0.30618 -0.00014 -0.00522 -0.06550 -0.07064 -0.37682 D41 -2.27911 -0.00047 -0.00822 -0.06996 -0.07807 -2.35717 D42 1.82979 0.00018 -0.00548 -0.06333 -0.06888 1.76091 D43 -0.14313 -0.00014 -0.00848 -0.06780 -0.07630 -0.21944 D44 -2.48572 0.00006 -0.00554 -0.06567 -0.07116 -2.55688 D45 1.82454 -0.00027 -0.00854 -0.07013 -0.07858 1.74596 D46 -0.55895 -0.00005 0.00715 0.04026 0.04760 -0.51136 D47 1.33574 0.00026 0.01003 0.04010 0.05012 1.38586 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.203500 0.001800 NO RMS Displacement 0.036373 0.001200 NO Predicted change in Energy=-6.286635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.021905 -0.527964 1.264435 2 6 0 -4.633599 -0.489977 1.404265 3 6 0 -3.968830 0.738467 1.515965 4 6 0 -4.699635 1.941377 1.488379 5 6 0 -6.095518 1.893479 1.326681 6 6 0 -6.750968 0.666384 1.218362 7 1 0 -1.979376 -0.151018 1.293153 8 1 0 -6.535859 -1.484145 1.185453 9 1 0 -4.065616 -1.419591 1.424766 10 6 0 -2.470303 0.792128 1.606011 11 6 0 -4.019273 3.247426 1.666660 12 1 0 -6.670797 2.816898 1.293468 13 1 0 -7.833255 0.638071 1.098762 14 1 0 -3.865293 3.446518 2.750431 15 16 0 -2.395773 3.356263 0.815496 16 8 0 -1.989901 1.735738 0.640750 17 8 0 -1.530158 3.969500 1.825135 18 1 0 -4.634522 4.094265 1.311313 19 1 0 -2.111173 1.068549 2.615308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395848 0.000000 3 C 2.425332 1.401239 0.000000 4 C 2.810017 2.433705 1.407774 0.000000 5 C 2.423362 2.797158 2.427485 1.406034 0.000000 6 C 1.400044 2.419707 2.798938 2.430326 1.395389 7 H 4.060167 2.678084 2.190606 3.437446 4.596055 8 H 1.088425 2.157508 3.411580 3.898421 3.409134 9 H 2.155869 1.089590 2.162152 3.420838 3.886715 10 C 3.804366 2.522765 1.502189 2.510883 3.799104 11 C 4.292539 3.796634 2.513987 1.483388 2.501909 12 H 3.407346 3.885598 3.416139 2.165642 1.088463 13 H 2.160573 3.406410 3.888177 3.416136 2.155859 14 H 4.759797 4.230656 2.977946 2.134092 3.068045 15 S 5.332691 4.488660 3.133371 2.786117 4.011129 16 O 4.665875 3.539195 2.382585 2.846651 4.165511 17 O 6.381016 5.449350 4.059838 3.777866 5.039924 18 H 4.826182 4.585184 3.427303 2.161138 2.641629 19 H 4.434810 3.202852 2.183666 2.954984 4.268029 6 7 8 9 10 6 C 0.000000 7 H 4.841676 0.000000 8 H 2.161511 4.748722 0.000000 9 H 3.406612 2.445199 2.482647 0.000000 10 C 4.300020 1.108338 4.678358 2.733052 0.000000 11 C 3.784825 3.981220 5.380756 4.673511 2.903701 12 H 2.153318 5.551392 4.304515 4.975142 4.673492 13 H 1.089244 5.910021 2.488886 4.305270 5.389091 14 H 4.289930 4.315392 5.821728 5.047428 3.209592 15 S 5.134731 3.564065 6.380182 5.095916 2.684261 16 O 4.913747 1.996394 5.597328 3.857380 1.432800 17 O 6.207705 4.178932 7.430241 5.969183 3.320781 18 H 4.029683 5.007250 5.894878 5.544288 3.959141 19 H 4.862190 1.803554 5.304581 3.380544 1.106374 11 12 13 14 15 11 C 0.000000 12 H 2.712048 0.000000 13 H 4.655932 2.477198 0.000000 14 H 1.112613 3.223355 5.134210 0.000000 15 S 1.836322 4.335343 6.085640 2.431379 0.000000 16 O 2.730576 4.848271 5.963174 3.300700 1.679693 17 O 2.596575 5.295029 7.166246 2.565646 1.464487 18 H 1.105413 2.403830 4.714059 1.755662 2.408833 19 H 3.047669 5.059067 5.935272 2.958028 2.924715 16 17 18 19 16 O 0.000000 17 O 2.569791 0.000000 18 H 3.606428 3.149072 0.000000 19 H 2.087757 3.062266 4.150018 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 3.166526 0.460765 -0.072735 2 6 0 2.055559 1.286187 0.108432 3 6 0 0.774412 0.730279 0.222879 4 6 0 0.602228 -0.665339 0.156308 5 6 0 1.724953 -1.487023 -0.046804 6 6 0 2.998001 -0.926505 -0.157610 7 1 0 -0.239128 2.666505 0.072813 8 1 0 4.161117 0.895383 -0.153754 9 1 0 2.186090 2.366740 0.159158 10 6 0 -0.433513 1.613112 0.357399 11 6 0 -0.738240 -1.274481 0.336678 12 1 0 1.603796 -2.566852 -0.110369 13 1 0 3.863118 -1.570688 -0.309447 14 1 0 -0.966171 -1.367664 1.421700 15 16 0 -2.092553 -0.329581 -0.466488 16 8 0 -1.409655 1.198665 -0.606082 17 8 0 -3.136677 -0.305062 0.560120 18 1 0 -0.785416 -2.309366 -0.048972 19 1 0 -0.871472 1.588449 1.373099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254750 0.6902901 0.5690548 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 341.3003484509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000175 0.001026 0.001582 Ang= 0.22 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) = -0.789332200970E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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 -0.000116480 0.000299837 0.000015953 2 6 -0.000115908 0.000024666 0.000105861 3 6 0.000019732 -0.000549661 0.000096082 4 6 -0.001099960 -0.000140376 -0.000157411 5 6 -0.000082092 -0.000084020 0.000078306 6 6 0.000231347 -0.000187282 0.000007512 7 1 0.000192878 -0.000273794 0.000125126 8 1 -0.000030002 0.000052209 -0.000015066 9 1 0.000018682 0.000076870 -0.000022369 10 6 -0.000329050 -0.000396512 -0.000607756 11 6 -0.000937796 -0.000167068 0.000585571 12 1 0.000055293 -0.000017866 0.000034704 13 1 0.000026817 -0.000044111 0.000011400 14 1 0.000043142 0.000062277 0.000538743 15 16 0.000961906 -0.000206838 -0.001625167 16 8 0.000615531 0.000637851 0.000351419 17 8 0.000807361 0.000490708 0.000555531 18 1 -0.000295162 0.000282726 -0.000213221 19 1 0.000033760 0.000140385 0.000134783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625167 RMS 0.000420981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001990161 RMS 0.000290754 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -5.18D-05 DEPred=-6.29D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 3.2505D+00 7.5772D-01 Trust test= 8.24D-01 RLast= 2.53D-01 DXMaxT set to 1.93D+00 ITU= 1 1 1 1 1 0 0 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00087 0.00486 0.00746 0.01087 0.01216 Eigenvalues --- 0.01857 0.02214 0.02392 0.02535 0.02713 Eigenvalues --- 0.03109 0.03786 0.03998 0.04301 0.04946 Eigenvalues --- 0.05977 0.09040 0.09196 0.09380 0.10681 Eigenvalues --- 0.10942 0.11035 0.11096 0.11241 0.11428 Eigenvalues --- 0.12707 0.14862 0.15017 0.15497 0.16946 Eigenvalues --- 0.17515 0.23139 0.25812 0.26008 0.27070 Eigenvalues --- 0.27157 0.27464 0.28452 0.29451 0.29846 Eigenvalues --- 0.31784 0.42225 0.43311 0.44862 0.45740 Eigenvalues --- 0.48836 0.51952 0.55094 0.58231 0.59271 Eigenvalues --- 0.69454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.57431396D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71977 0.59781 -0.31758 Iteration 1 RMS(Cart)= 0.01394858 RMS(Int)= 0.00014824 Iteration 2 RMS(Cart)= 0.00016780 RMS(Int)= 0.00002733 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63777 0.00000 -0.00002 0.00038 0.00036 2.63813 R2 2.64570 -0.00032 -0.00081 -0.00011 -0.00093 2.64477 R3 2.05682 -0.00003 0.00001 -0.00004 -0.00003 2.05679 R4 2.64796 -0.00010 -0.00011 -0.00043 -0.00054 2.64742 R5 2.05903 -0.00006 -0.00004 -0.00012 -0.00016 2.05887 R6 2.66031 0.00045 0.00169 -0.00025 0.00148 2.66179 R7 2.83873 0.00047 0.00107 0.00101 0.00208 2.84080 R8 2.65702 -0.00010 -0.00016 -0.00060 -0.00075 2.65627 R9 2.80320 0.00070 -0.00015 0.00111 0.00100 2.80420 R10 2.63690 -0.00010 -0.00012 0.00040 0.00028 2.63719 R11 2.05690 -0.00005 -0.00003 -0.00013 -0.00017 2.05673 R12 2.05837 -0.00003 0.00000 -0.00005 -0.00005 2.05832 R13 2.09446 0.00028 -0.00030 0.00122 0.00092 2.09537 R14 2.70760 0.00054 0.00054 0.00046 0.00097 2.70857 R15 2.09074 0.00017 0.00022 0.00137 0.00160 2.09234 R16 2.10253 0.00054 0.00065 0.00102 0.00167 2.10420 R17 3.47014 0.00199 0.00096 -0.00088 0.00009 3.47024 R18 2.08893 0.00045 -0.00039 0.00255 0.00215 2.09108 R19 3.17416 -0.00002 -0.00080 0.00643 0.00559 3.17975 R20 2.76748 0.00107 0.00063 0.00342 0.00405 2.77152 A1 2.09210 0.00011 0.00004 0.00027 0.00030 2.09240 A2 2.09535 0.00000 -0.00003 0.00007 0.00004 2.09539 A3 2.09572 -0.00011 -0.00001 -0.00033 -0.00034 2.09538 A4 2.09867 0.00000 0.00062 -0.00042 0.00020 2.09887 A5 2.09109 0.00005 -0.00025 0.00037 0.00011 2.09119 A6 2.09343 -0.00006 -0.00036 0.00005 -0.00031 2.09312 A7 2.09586 -0.00018 -0.00077 0.00001 -0.00078 2.09508 A8 2.10523 0.00018 -0.00216 0.00192 -0.00028 2.10495 A9 2.08117 0.00000 0.00288 -0.00171 0.00118 2.08235 A10 2.08119 0.00005 -0.00029 0.00084 0.00052 2.08171 A11 2.10816 -0.00026 0.00217 -0.00378 -0.00156 2.10660 A12 2.09342 0.00020 -0.00186 0.00307 0.00116 2.09458 A13 2.10043 -0.00006 0.00048 -0.00070 -0.00021 2.10022 A14 2.09361 -0.00001 -0.00025 0.00011 -0.00015 2.09346 A15 2.08912 0.00007 -0.00022 0.00059 0.00036 2.08947 A16 2.09790 0.00007 -0.00005 0.00010 0.00005 2.09795 A17 2.09307 -0.00008 0.00004 -0.00025 -0.00021 2.09286 A18 2.09221 0.00001 0.00001 0.00015 0.00016 2.09237 A19 1.97637 0.00005 -0.00042 0.00218 0.00177 1.97814 A20 1.89401 0.00047 0.00269 0.00292 0.00554 1.89955 A21 1.96863 -0.00021 -0.00143 -0.00189 -0.00330 1.96532 A22 1.79440 0.00002 0.00126 -0.00074 0.00054 1.79494 A23 1.90322 -0.00002 0.00024 -0.00119 -0.00095 1.90227 A24 1.91899 -0.00029 -0.00218 -0.00119 -0.00336 1.91563 A25 1.91569 -0.00006 -0.00066 0.00216 0.00150 1.91718 A26 1.98447 0.00026 0.00323 -0.00490 -0.00165 1.98281 A27 1.96123 -0.00018 -0.00203 0.00048 -0.00156 1.95966 A28 1.89498 -0.00012 -0.00270 0.00350 0.00078 1.89577 A29 1.82665 0.00006 0.00134 -0.00126 0.00009 1.82674 A30 1.87304 0.00002 0.00064 0.00041 0.00104 1.87408 A31 1.77692 -0.00036 0.00141 0.00228 0.00356 1.78049 A32 1.80065 0.00026 0.00088 0.00237 0.00325 1.80390 A33 1.91016 -0.00001 -0.00064 -0.00351 -0.00415 1.90601 A34 2.07633 0.00029 0.00192 0.00309 0.00483 2.08116 D1 0.01436 -0.00001 0.00036 -0.00078 -0.00042 0.01394 D2 -3.12537 0.00001 -0.00008 -0.00086 -0.00093 -3.12631 D3 -3.13356 -0.00001 0.00036 -0.00053 -0.00016 -3.13372 D4 0.00989 0.00001 -0.00008 -0.00060 -0.00068 0.00921 D5 -0.01242 0.00000 0.00023 0.00324 0.00348 -0.00894 D6 3.13040 0.00001 0.00000 0.00299 0.00299 3.13339 D7 3.13550 0.00000 0.00023 0.00299 0.00322 3.13872 D8 -0.00486 0.00001 0.00000 0.00273 0.00273 -0.00213 D9 0.00066 0.00001 -0.00119 -0.00407 -0.00526 -0.00460 D10 -3.09438 -0.00001 0.00105 -0.00953 -0.00848 -3.10286 D11 3.14040 -0.00001 -0.00075 -0.00400 -0.00475 3.13565 D12 0.04536 -0.00003 0.00149 -0.00946 -0.00796 0.03740 D13 -0.01747 -0.00001 0.00142 0.00640 0.00783 -0.00964 D14 3.09308 -0.00002 0.00152 0.01119 0.01272 3.10580 D15 3.07821 0.00002 -0.00092 0.01188 0.01096 3.08917 D16 -0.09442 0.00001 -0.00082 0.01667 0.01585 -0.07857 D17 0.28276 -0.00014 0.00600 -0.01608 -0.01008 0.27269 D18 2.26324 0.00020 0.00896 -0.01399 -0.00500 2.25824 D19 -1.88928 0.00002 0.00715 -0.01469 -0.00755 -1.89682 D20 -2.81266 -0.00016 0.00831 -0.02154 -0.01321 -2.82588 D21 -0.83219 0.00018 0.01127 -0.01945 -0.00814 -0.84033 D22 1.29848 0.00000 0.00946 -0.02015 -0.01068 1.28779 D23 0.01944 0.00000 -0.00083 -0.00397 -0.00479 0.01465 D24 -3.13064 -0.00002 -0.00033 -0.00386 -0.00419 -3.13483 D25 -3.09137 0.00002 -0.00100 -0.00859 -0.00960 -3.10097 D26 0.04173 0.00000 -0.00050 -0.00849 -0.00900 0.03273 D27 -1.43295 -0.00010 -0.01194 0.01430 0.00236 -1.43059 D28 0.69334 -0.00012 -0.01369 0.01703 0.00333 0.69666 D29 2.82535 -0.00003 -0.01197 0.01421 0.00224 2.82759 D30 1.67738 -0.00012 -0.01181 0.01909 0.00727 1.68465 D31 -2.47952 -0.00014 -0.01356 0.02181 0.00824 -2.47128 D32 -0.34751 -0.00005 -0.01184 0.01900 0.00716 -0.34035 D33 -0.00459 0.00000 0.00001 -0.00084 -0.00084 -0.00543 D34 3.13577 -0.00001 0.00024 -0.00059 -0.00035 3.13542 D35 -3.13771 0.00002 -0.00049 -0.00094 -0.00144 -3.13915 D36 0.00265 0.00001 -0.00026 -0.00069 -0.00095 0.00170 D37 1.12974 -0.00015 -0.00505 -0.02187 -0.02693 1.10281 D38 -3.05572 0.00014 -0.00362 -0.01842 -0.02204 -3.07777 D39 -1.03091 0.00000 -0.00363 -0.02068 -0.02430 -1.05521 D40 -0.37682 -0.00008 0.01606 -0.04444 -0.02841 -0.40523 D41 -2.35717 -0.00003 0.01599 -0.04223 -0.02625 -2.38342 D42 1.76091 -0.00007 0.01538 -0.04241 -0.02703 1.73388 D43 -0.21944 -0.00002 0.01531 -0.04020 -0.02487 -0.24431 D44 -2.55688 -0.00005 0.01598 -0.04200 -0.02604 -2.58292 D45 1.74596 0.00001 0.01591 -0.03979 -0.02388 1.72208 D46 -0.51136 0.00029 -0.00822 0.04799 0.03980 -0.47156 D47 1.38586 0.00042 -0.00687 0.05045 0.04358 1.42944 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.072563 0.001800 NO RMS Displacement 0.013970 0.001200 NO Predicted change in Energy=-2.957651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.022957 -0.527411 1.254536 2 6 0 -4.634449 -0.490419 1.394519 3 6 0 -3.969758 0.736718 1.516974 4 6 0 -4.701217 1.940238 1.493652 5 6 0 -6.097078 1.893218 1.334988 6 6 0 -6.752379 0.666518 1.219604 7 1 0 -1.977094 -0.156754 1.314255 8 1 0 -6.536774 -1.482902 1.167023 9 1 0 -4.066297 -1.419970 1.407216 10 6 0 -2.470776 0.788429 1.618226 11 6 0 -4.017553 3.245770 1.667445 12 1 0 -6.672355 2.816769 1.309102 13 1 0 -7.834941 0.638420 1.102701 14 1 0 -3.853223 3.445220 2.750536 15 16 0 -2.402323 3.351254 0.800176 16 8 0 -1.974335 1.730125 0.658462 17 8 0 -1.529558 3.996217 1.786736 18 1 0 -4.636652 4.093451 1.317282 19 1 0 -2.122032 1.067477 2.631360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396036 0.000000 3 C 2.425391 1.400955 0.000000 4 C 2.809531 2.433593 1.408558 0.000000 5 C 2.423100 2.797240 2.428189 1.405636 0.000000 6 C 1.399551 2.419654 2.799346 2.429966 1.395539 7 H 4.063245 2.679423 2.193194 3.442442 4.601857 8 H 1.088407 2.157688 3.411561 3.897928 3.408773 9 H 2.156035 1.089506 2.161636 3.420759 3.886709 10 C 3.805482 2.523287 1.503287 2.513374 3.801427 11 C 4.292905 3.796598 2.514015 1.483919 2.502868 12 H 3.407086 3.885595 3.416702 2.165122 1.088375 13 H 2.159978 3.406257 3.888563 3.415816 2.156071 14 H 4.767343 4.235369 2.978462 2.136311 3.073658 15 S 5.325362 4.482642 3.131526 2.785101 4.007881 16 O 4.673661 3.542428 2.388642 2.859646 4.181064 17 O 6.398209 5.470291 4.080647 3.791091 5.048655 18 H 4.824743 4.584521 3.428160 2.161389 2.640868 19 H 4.433568 3.204536 2.182968 2.950980 4.261856 6 7 8 9 10 6 C 0.000000 7 H 4.846657 0.000000 8 H 2.160846 4.750898 0.000000 9 H 3.406416 2.443180 2.482923 0.000000 10 C 4.301847 1.108824 4.679195 2.732625 0.000000 11 C 3.785813 3.983139 5.381193 4.673246 2.904044 12 H 2.153600 5.557638 4.304153 4.975050 4.675787 13 H 1.089218 5.915355 2.487847 4.304924 5.390968 14 H 4.297680 4.307781 5.830553 5.051731 3.201847 15 S 5.129008 3.570885 6.371603 5.089390 2.691090 16 O 4.927053 1.997595 5.603394 3.854872 1.433315 17 O 6.219839 4.203653 7.448288 5.992843 3.347266 18 H 4.028612 5.013731 5.893110 5.543573 3.962923 19 H 4.857359 1.804027 5.304589 3.386162 1.107218 11 12 13 14 15 11 C 0.000000 12 H 2.713010 0.000000 13 H 4.657216 2.477783 0.000000 14 H 1.113495 3.228032 5.142719 0.000000 15 S 1.836369 4.333342 6.079829 2.432662 0.000000 16 O 2.736781 4.865750 5.977948 3.293713 1.682652 17 O 2.601446 5.297886 7.176389 2.575253 1.466627 18 H 1.106553 2.402930 4.712996 1.757322 2.410494 19 H 3.044190 5.051121 5.929436 2.943617 2.940652 16 17 18 19 16 O 0.000000 17 O 2.570214 0.000000 18 H 3.620398 3.143863 0.000000 19 H 2.086443 3.105146 4.148088 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 3.167163 0.457606 -0.087177 2 6 0 2.057774 1.285014 0.096038 3 6 0 0.777523 0.730930 0.224966 4 6 0 0.604257 -0.665622 0.164489 5 6 0 1.725306 -1.489186 -0.037511 6 6 0 2.998047 -0.929829 -0.159081 7 1 0 -0.234513 2.672361 0.095627 8 1 0 4.161219 0.891122 -0.179617 9 1 0 2.188995 2.365793 0.137536 10 6 0 -0.428306 1.616368 0.372780 11 6 0 -0.738602 -1.270911 0.344404 12 1 0 1.603166 -2.569294 -0.092344 13 1 0 3.862394 -1.575285 -0.309695 14 1 0 -0.972292 -1.356641 1.429719 15 16 0 -2.085837 -0.327772 -0.472724 16 8 0 -1.418442 1.213005 -0.581850 17 8 0 -3.153102 -0.321140 0.533207 18 1 0 -0.784974 -2.309348 -0.035014 19 1 0 -0.857206 1.584497 1.393055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4212835 0.6894166 0.5676801 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 341.0961815930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000977 0.000130 0.000098 Ang= -0.11 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) = -0.789466605227E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 -0.000009366 0.000069379 0.000003179 2 6 -0.000023958 0.000031383 0.000252637 3 6 0.000566582 0.000022562 -0.000162921 4 6 -0.000103663 -0.000262373 -0.000297217 5 6 0.000007022 -0.000022407 0.000028743 6 6 0.000075728 -0.000012880 0.000022984 7 1 -0.000076246 0.000102323 0.000016009 8 1 -0.000005910 -0.000011446 -0.000000145 9 1 0.000012795 -0.000008755 0.000004400 10 6 -0.000448206 0.000599337 -0.000381686 11 6 -0.001049024 -0.000296626 0.001041186 12 1 -0.000007467 0.000010522 0.000003797 13 1 -0.000014701 0.000004670 -0.000008617 14 1 -0.000060396 -0.000034127 0.000006365 15 16 0.002561896 -0.000320685 -0.000118361 16 8 -0.000632177 0.000623806 0.000539625 17 8 -0.000855665 -0.000435590 -0.000780241 18 1 0.000156834 -0.000054939 -0.000017559 19 1 -0.000094077 -0.000004153 -0.000152178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002561896 RMS 0.000476564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343471 RMS 0.000256144 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.34D-05 DEPred=-2.96D-05 R= 4.54D-01 Trust test= 4.54D-01 RLast= 1.07D-01 DXMaxT set to 1.93D+00 ITU= 0 1 1 1 1 1 0 0 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00092 0.00584 0.00797 0.01087 0.01217 Eigenvalues --- 0.01864 0.02351 0.02418 0.02560 0.02716 Eigenvalues --- 0.03120 0.03773 0.03983 0.04302 0.04934 Eigenvalues --- 0.06119 0.08769 0.09226 0.09495 0.10590 Eigenvalues --- 0.10942 0.11042 0.11102 0.11255 0.11418 Eigenvalues --- 0.12849 0.14842 0.14985 0.15506 0.16984 Eigenvalues --- 0.17681 0.23242 0.25812 0.26046 0.27074 Eigenvalues --- 0.27367 0.27513 0.28455 0.29538 0.29988 Eigenvalues --- 0.32162 0.42233 0.43174 0.44990 0.45702 Eigenvalues --- 0.48363 0.54168 0.55200 0.58843 0.62230 Eigenvalues --- 0.69832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.00225186D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67265 0.31416 0.04130 -0.02811 Iteration 1 RMS(Cart)= 0.00347599 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00001391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 0.00000 -0.00012 0.00014 0.00002 2.63815 R2 2.64477 -0.00004 0.00024 -0.00039 -0.00015 2.64461 R3 2.05679 0.00001 0.00001 0.00003 0.00004 2.05683 R4 2.64742 -0.00005 0.00016 -0.00029 -0.00013 2.64729 R5 2.05887 0.00001 0.00005 -0.00003 0.00002 2.05889 R6 2.66179 -0.00040 -0.00031 0.00050 0.00019 2.66198 R7 2.84080 -0.00066 -0.00061 -0.00091 -0.00152 2.83929 R8 2.65627 -0.00005 0.00022 -0.00037 -0.00015 2.65612 R9 2.80420 -0.00002 -0.00036 -0.00021 -0.00058 2.80362 R10 2.63719 -0.00005 -0.00010 0.00010 0.00000 2.63719 R11 2.05673 0.00001 0.00005 -0.00003 0.00002 2.05675 R12 2.05832 0.00002 0.00002 0.00005 0.00006 2.05839 R13 2.09537 -0.00013 -0.00033 0.00009 -0.00024 2.09513 R14 2.70857 -0.00050 -0.00028 -0.00061 -0.00089 2.70768 R15 2.09234 -0.00017 -0.00053 0.00005 -0.00048 2.09186 R16 2.10420 -0.00001 -0.00052 -0.00041 -0.00093 2.10327 R17 3.47024 0.00134 -0.00006 0.00246 0.00241 3.47264 R18 2.09108 -0.00012 -0.00075 -0.00015 -0.00091 2.09018 R19 3.17975 -0.00111 -0.00187 -0.00083 -0.00270 3.17705 R20 2.77152 -0.00123 -0.00136 -0.00127 -0.00263 2.76889 A1 2.09240 -0.00001 -0.00009 0.00019 0.00010 2.09249 A2 2.09539 0.00000 -0.00002 -0.00013 -0.00015 2.09524 A3 2.09538 0.00001 0.00011 -0.00006 0.00005 2.09543 A4 2.09887 -0.00003 -0.00002 -0.00014 -0.00016 2.09871 A5 2.09119 0.00002 -0.00006 0.00006 0.00000 2.09119 A6 2.09312 0.00001 0.00008 0.00009 0.00016 2.09328 A7 2.09508 0.00001 0.00019 -0.00015 0.00003 2.09511 A8 2.10495 0.00009 -0.00003 0.00086 0.00081 2.10576 A9 2.08235 -0.00010 -0.00021 -0.00060 -0.00078 2.08157 A10 2.08171 0.00012 -0.00019 0.00027 0.00007 2.08178 A11 2.10660 -0.00028 0.00061 -0.00118 -0.00055 2.10605 A12 2.09458 0.00015 -0.00045 0.00087 0.00040 2.09498 A13 2.10022 -0.00007 0.00010 -0.00029 -0.00019 2.10004 A14 2.09346 0.00003 0.00003 0.00014 0.00017 2.09363 A15 2.08947 0.00003 -0.00013 0.00015 0.00001 2.08949 A16 2.09795 -0.00002 -0.00002 0.00013 0.00011 2.09806 A17 2.09286 0.00002 0.00007 -0.00002 0.00005 2.09292 A18 2.09237 0.00001 -0.00006 -0.00011 -0.00017 2.09220 A19 1.97814 -0.00022 -0.00062 0.00019 -0.00045 1.97769 A20 1.89955 0.00052 -0.00168 0.00165 0.00000 1.89955 A21 1.96532 -0.00006 0.00104 -0.00018 0.00087 1.96619 A22 1.79494 -0.00015 -0.00009 -0.00025 -0.00035 1.79459 A23 1.90227 0.00007 0.00033 -0.00028 0.00005 1.90232 A24 1.91563 -0.00017 0.00095 -0.00118 -0.00024 1.91539 A25 1.91718 -0.00002 -0.00046 0.00059 0.00011 1.91729 A26 1.98281 0.00011 0.00068 0.00011 0.00083 1.98364 A27 1.95966 -0.00001 0.00038 0.00026 0.00063 1.96029 A28 1.89577 0.00001 -0.00048 -0.00001 -0.00049 1.89527 A29 1.82674 0.00002 0.00003 0.00021 0.00024 1.82698 A30 1.87408 -0.00010 -0.00022 -0.00118 -0.00142 1.87267 A31 1.78049 -0.00045 -0.00107 -0.00171 -0.00270 1.77779 A32 1.80390 -0.00015 -0.00098 0.00030 -0.00069 1.80321 A33 1.90601 0.00017 0.00139 0.00242 0.00380 1.90981 A34 2.08116 0.00021 -0.00137 0.00241 0.00112 2.08227 D1 0.01394 -0.00002 0.00017 -0.00071 -0.00054 0.01340 D2 -3.12631 0.00001 0.00031 -0.00006 0.00024 -3.12607 D3 -3.13372 -0.00002 0.00008 -0.00054 -0.00046 -3.13418 D4 0.00921 0.00001 0.00022 0.00011 0.00033 0.00954 D5 -0.00894 -0.00003 -0.00112 -0.00033 -0.00145 -0.01040 D6 3.13339 0.00000 -0.00098 0.00002 -0.00095 3.13243 D7 3.13872 -0.00002 -0.00103 -0.00050 -0.00153 3.13718 D8 -0.00213 0.00001 -0.00089 -0.00015 -0.00104 -0.00317 D9 -0.00460 0.00008 0.00162 0.00161 0.00323 -0.00138 D10 -3.10286 0.00002 0.00295 -0.00137 0.00157 -3.10129 D11 3.13565 0.00004 0.00148 0.00096 0.00244 3.13809 D12 0.03740 -0.00001 0.00281 -0.00202 0.00078 0.03818 D13 -0.00964 -0.00009 -0.00244 -0.00145 -0.00389 -0.01353 D14 3.10580 -0.00016 -0.00396 -0.00303 -0.00699 3.09881 D15 3.08917 -0.00003 -0.00375 0.00153 -0.00222 3.08695 D16 -0.07857 -0.00011 -0.00527 -0.00005 -0.00532 -0.08389 D17 0.27269 -0.00001 0.00354 0.00219 0.00573 0.27841 D18 2.25824 0.00000 0.00205 0.00301 0.00505 2.26328 D19 -1.89682 0.00011 0.00275 0.00256 0.00532 -1.89151 D20 -2.82588 -0.00007 0.00484 -0.00078 0.00406 -2.82182 D21 -0.84033 -0.00006 0.00335 0.00005 0.00338 -0.83695 D22 1.28779 0.00005 0.00406 -0.00041 0.00365 1.29145 D23 0.01465 0.00004 0.00151 0.00041 0.00192 0.01657 D24 -3.13483 0.00000 0.00135 -0.00007 0.00128 -3.13355 D25 -3.10097 0.00012 0.00300 0.00201 0.00501 -3.09596 D26 0.03273 0.00008 0.00284 0.00153 0.00438 0.03711 D27 -1.43059 -0.00003 -0.00118 0.00362 0.00245 -1.42814 D28 0.69666 0.00003 -0.00167 0.00412 0.00247 0.69913 D29 2.82759 -0.00004 -0.00115 0.00284 0.00170 2.82929 D30 1.68465 -0.00011 -0.00270 0.00203 -0.00068 1.68398 D31 -2.47128 -0.00005 -0.00319 0.00252 -0.00066 -2.47194 D32 -0.34035 -0.00011 -0.00268 0.00124 -0.00143 -0.34178 D33 -0.00543 0.00002 0.00027 0.00048 0.00075 -0.00468 D34 3.13542 -0.00001 0.00013 0.00012 0.00025 3.13568 D35 -3.13915 0.00006 0.00042 0.00096 0.00138 -3.13777 D36 0.00170 0.00003 0.00028 0.00060 0.00088 0.00259 D37 1.10281 0.00024 0.00832 -0.00389 0.00445 1.10726 D38 -3.07777 0.00015 0.00678 -0.00304 0.00375 -3.07402 D39 -1.05521 0.00008 0.00752 -0.00399 0.00353 -1.05169 D40 -0.40523 -0.00010 0.00990 -0.00729 0.00261 -0.40262 D41 -2.38342 -0.00008 0.00910 -0.00941 -0.00032 -2.38373 D42 1.73388 -0.00006 0.00941 -0.00647 0.00295 1.73683 D43 -0.24431 -0.00004 0.00861 -0.00859 0.00002 -0.24428 D44 -2.58292 -0.00008 0.00911 -0.00682 0.00230 -2.58062 D45 1.72208 -0.00006 0.00831 -0.00894 -0.00063 1.72144 D46 -0.47156 0.00016 -0.01320 0.00755 -0.00566 -0.47721 D47 1.42944 -0.00015 -0.01429 0.00797 -0.00631 1.42312 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.012181 0.001800 NO RMS Displacement 0.003476 0.001200 NO Predicted change in Energy=-1.000975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.023254 -0.527594 1.257570 2 6 0 -4.634745 -0.490814 1.397699 3 6 0 -3.969628 0.736481 1.515399 4 6 0 -4.701018 1.940141 1.491031 5 6 0 -6.096697 1.893279 1.331402 6 6 0 -6.752144 0.666433 1.218385 7 1 0 -1.977704 -0.154766 1.307809 8 1 0 -6.537411 -1.483221 1.173323 9 1 0 -4.067034 -1.420600 1.413469 10 6 0 -2.471363 0.789313 1.614764 11 6 0 -4.017327 3.244789 1.668698 12 1 0 -6.671833 2.816872 1.303493 13 1 0 -7.834632 0.638458 1.100466 14 1 0 -3.854232 3.441631 2.751944 15 16 0 -2.399762 3.353377 0.803469 16 8 0 -1.977149 1.732802 0.656315 17 8 0 -1.530396 3.995782 1.792626 18 1 0 -4.634690 4.093489 1.319457 19 1 0 -2.120732 1.066516 2.627474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.425231 1.400888 0.000000 4 C 2.809364 2.433648 1.408660 0.000000 5 C 2.423112 2.797427 2.428263 1.405560 0.000000 6 C 1.399470 2.419660 2.799200 2.429771 1.395541 7 H 4.063004 2.679715 2.192071 3.440733 4.600125 8 H 1.088429 2.157627 3.411394 3.897779 3.408808 9 H 2.156052 1.089517 2.161684 3.420896 3.886909 10 C 3.804966 2.523106 1.502485 2.512186 3.800274 11 C 4.292276 3.795968 2.513440 1.483612 2.502824 12 H 3.407083 3.885793 3.416847 2.165165 1.088386 13 H 2.159965 3.406300 3.888450 3.415620 2.155998 14 H 4.763670 4.231702 2.976608 2.135748 3.073106 15 S 5.328962 4.486208 3.133602 2.786711 4.009729 16 O 4.673527 3.543576 2.387603 2.856432 4.177579 17 O 6.397889 5.470146 4.080410 3.790708 5.048203 18 H 4.825593 4.584970 3.427856 2.161191 2.641691 19 H 4.432551 3.202794 2.182671 2.951711 4.262821 6 7 8 9 10 6 C 0.000000 7 H 4.845373 0.000000 8 H 2.160823 4.751190 0.000000 9 H 3.406403 2.445159 2.482811 0.000000 10 C 4.300849 1.108695 4.678892 2.733204 0.000000 11 C 3.785489 3.980863 5.380548 4.672630 2.902116 12 H 2.153620 5.555672 4.304162 4.975263 4.674594 13 H 1.089251 5.914034 2.487894 4.304938 5.389983 14 H 4.295512 4.305921 5.826290 5.047583 3.200046 15 S 5.131769 3.569251 6.375704 5.093403 2.690306 16 O 4.924798 1.996837 5.604113 3.858088 1.432844 17 O 6.219403 4.202640 7.448034 5.992954 3.346416 18 H 4.029707 5.010726 5.894183 5.544028 3.960400 19 H 4.857528 1.803747 5.303091 3.383438 1.106962 11 12 13 14 15 11 C 0.000000 12 H 2.713464 0.000000 13 H 4.657002 2.477662 0.000000 14 H 1.113000 3.229119 5.140890 0.000000 15 S 1.837642 4.334565 6.082500 2.433069 0.000000 16 O 2.733742 4.861491 5.975363 3.291686 1.681225 17 O 2.600803 5.297495 7.175940 2.574410 1.465235 18 H 1.106073 2.404154 4.714321 1.756717 2.410168 19 H 3.043221 5.052642 5.929895 2.943074 2.938466 16 17 18 19 16 O 0.000000 17 O 2.571356 0.000000 18 H 3.615953 3.141668 0.000000 19 H 2.085670 3.102590 4.146499 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 3.168148 0.456755 -0.083405 2 6 0 2.059080 1.284699 0.099418 3 6 0 0.778082 0.731314 0.223099 4 6 0 0.604235 -0.665225 0.161616 5 6 0 1.724849 -1.489149 -0.040798 6 6 0 2.998066 -0.930255 -0.159505 7 1 0 -0.234156 2.670995 0.088253 8 1 0 4.162790 0.889748 -0.172197 9 1 0 2.191174 2.365261 0.143945 10 6 0 -0.427690 1.615882 0.368405 11 6 0 -0.738303 -1.269468 0.344886 12 1 0 1.602213 -2.569109 -0.097615 13 1 0 3.862119 -1.576023 -0.310712 14 1 0 -0.969896 -1.353761 1.430256 15 16 0 -2.088605 -0.327006 -0.470820 16 8 0 -1.416891 1.209936 -0.585394 17 8 0 -3.152004 -0.320127 0.537174 18 1 0 -0.786824 -2.307670 -0.033505 19 1 0 -0.857380 1.586860 1.388155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4238929 0.6891002 0.5676251 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 341.1283106391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 -0.000064 0.000126 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) = -0.789597492954E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.000016811 -0.000002551 0.000010713 2 6 0.000004212 0.000011489 0.000079021 3 6 0.000050511 0.000080154 0.000010842 4 6 -0.000142027 -0.000362656 -0.000171248 5 6 -0.000006388 -0.000003262 0.000035086 6 6 -0.000002209 0.000006383 0.000006457 7 1 0.000008307 -0.000036191 0.000025792 8 1 -0.000008501 -0.000000030 -0.000001608 9 1 0.000011245 0.000006320 0.000003510 10 6 -0.000127815 0.000268812 -0.000241057 11 6 -0.000746638 -0.000058243 0.000625815 12 1 0.000006283 0.000005196 0.000000646 13 1 -0.000003193 -0.000005525 -0.000003064 14 1 -0.000023419 -0.000016143 0.000202349 15 16 0.001294784 -0.000556183 -0.000688607 16 8 -0.000113946 0.000598018 0.000181114 17 8 -0.000070487 -0.000015413 -0.000036097 18 1 -0.000032572 0.000085252 -0.000060220 19 1 -0.000081334 -0.000005429 0.000020555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001294784 RMS 0.000272435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147033 RMS 0.000151413 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -1.31D-05 DEPred=-1.00D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 3.2505D+00 6.8228D-02 Trust test= 1.31D+00 RLast= 2.27D-02 DXMaxT set to 1.93D+00 ITU= 1 0 1 1 1 1 1 0 0 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00092 0.00590 0.00794 0.01088 0.01217 Eigenvalues --- 0.01860 0.02134 0.02402 0.02536 0.02713 Eigenvalues --- 0.03105 0.03643 0.04031 0.04411 0.04935 Eigenvalues --- 0.06130 0.09007 0.09267 0.09446 0.10702 Eigenvalues --- 0.10942 0.11051 0.11105 0.11263 0.11570 Eigenvalues --- 0.13202 0.14831 0.14950 0.15506 0.16827 Eigenvalues --- 0.17593 0.23380 0.24720 0.25817 0.26051 Eigenvalues --- 0.27075 0.27440 0.28446 0.29364 0.29803 Eigenvalues --- 0.32054 0.37204 0.44283 0.44373 0.46137 Eigenvalues --- 0.49846 0.51510 0.55113 0.55354 0.58966 Eigenvalues --- 0.69665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.38228752D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99209 -0.67807 -0.30801 -0.13687 0.13087 Iteration 1 RMS(Cart)= 0.00488766 RMS(Int)= 0.00001778 Iteration 2 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000910 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 0.00003 0.00011 0.00008 0.00019 2.63834 R2 2.64461 0.00000 -0.00018 0.00012 -0.00005 2.64457 R3 2.05683 0.00000 0.00002 0.00000 0.00002 2.05685 R4 2.64729 -0.00001 -0.00019 -0.00001 -0.00021 2.64709 R5 2.05889 0.00000 -0.00003 -0.00002 -0.00005 2.05884 R6 2.66198 -0.00024 -0.00028 0.00034 0.00005 2.66203 R7 2.83929 -0.00007 -0.00108 0.00062 -0.00047 2.83882 R8 2.65612 -0.00001 -0.00023 -0.00011 -0.00034 2.65579 R9 2.80362 0.00019 0.00001 -0.00001 0.00000 2.80362 R10 2.63719 0.00000 0.00008 0.00004 0.00012 2.63731 R11 2.05675 0.00000 -0.00002 -0.00002 -0.00005 2.05671 R12 2.05839 0.00000 0.00004 -0.00002 0.00002 2.05840 R13 2.09513 0.00003 0.00024 -0.00008 0.00015 2.09528 R14 2.70768 -0.00003 -0.00071 0.00061 -0.00009 2.70759 R15 2.09186 -0.00001 0.00018 -0.00008 0.00010 2.09195 R16 2.10327 0.00019 -0.00035 0.00031 -0.00005 2.10322 R17 3.47264 0.00115 0.00310 0.00218 0.00528 3.47792 R18 2.09018 0.00010 0.00006 -0.00037 -0.00031 2.08986 R19 3.17705 -0.00071 -0.00089 -0.00101 -0.00190 3.17516 R20 2.76889 -0.00007 -0.00072 -0.00012 -0.00084 2.76805 A1 2.09249 -0.00001 0.00012 0.00008 0.00020 2.09269 A2 2.09524 0.00001 -0.00008 0.00002 -0.00006 2.09518 A3 2.09543 0.00000 -0.00004 -0.00009 -0.00014 2.09529 A4 2.09871 0.00000 -0.00025 -0.00002 -0.00028 2.09844 A5 2.09119 0.00002 0.00012 0.00007 0.00020 2.09139 A6 2.09328 -0.00001 0.00013 -0.00005 0.00008 2.09336 A7 2.09511 -0.00001 0.00005 -0.00014 -0.00009 2.09503 A8 2.10576 0.00003 0.00096 0.00027 0.00126 2.10702 A9 2.08157 -0.00002 -0.00086 -0.00019 -0.00108 2.08049 A10 2.08178 0.00008 0.00033 0.00019 0.00051 2.08229 A11 2.10605 -0.00018 -0.00106 -0.00101 -0.00209 2.10396 A12 2.09498 0.00010 0.00068 0.00080 0.00149 2.09647 A13 2.10004 -0.00003 -0.00035 -0.00011 -0.00046 2.09957 A14 2.09363 0.00001 0.00016 -0.00004 0.00012 2.09375 A15 2.08949 0.00002 0.00019 0.00015 0.00034 2.08983 A16 2.09806 -0.00003 0.00009 0.00001 0.00010 2.09817 A17 2.09292 0.00001 -0.00002 -0.00007 -0.00009 2.09283 A18 2.09220 0.00002 -0.00008 0.00006 -0.00001 2.09219 A19 1.97769 -0.00009 0.00035 -0.00005 0.00031 1.97800 A20 1.89955 0.00033 0.00160 -0.00035 0.00125 1.90080 A21 1.96619 -0.00013 -0.00042 -0.00064 -0.00106 1.96512 A22 1.79459 -0.00009 -0.00048 0.00031 -0.00018 1.79441 A23 1.90232 0.00004 -0.00029 0.00007 -0.00022 1.90210 A24 1.91539 -0.00005 -0.00078 0.00078 0.00001 1.91539 A25 1.91729 -0.00003 0.00007 0.00033 0.00042 1.91771 A26 1.98364 0.00001 0.00033 -0.00235 -0.00203 1.98161 A27 1.96029 -0.00001 0.00055 0.00093 0.00148 1.96177 A28 1.89527 0.00003 0.00072 -0.00038 0.00034 1.89561 A29 1.82698 0.00001 0.00025 0.00054 0.00078 1.82777 A30 1.87267 0.00000 -0.00193 0.00112 -0.00080 1.87187 A31 1.77779 -0.00016 -0.00191 0.00053 -0.00139 1.77640 A32 1.80321 -0.00007 -0.00012 -0.00101 -0.00110 1.80211 A33 1.90981 0.00002 0.00193 0.00012 0.00205 1.91186 A34 2.08227 0.00006 0.00143 -0.00044 0.00097 2.08324 D1 0.01340 0.00000 -0.00083 0.00055 -0.00029 0.01311 D2 -3.12607 0.00001 -0.00010 0.00020 0.00009 -3.12597 D3 -3.13418 -0.00001 -0.00064 0.00039 -0.00025 -3.13443 D4 0.00954 0.00000 0.00009 0.00004 0.00013 0.00967 D5 -0.01040 -0.00001 -0.00046 -0.00028 -0.00074 -0.01113 D6 3.13243 0.00000 0.00000 -0.00035 -0.00034 3.13209 D7 3.13718 -0.00001 -0.00065 -0.00012 -0.00077 3.13641 D8 -0.00317 0.00000 -0.00019 -0.00019 -0.00038 -0.00355 D9 -0.00138 0.00003 0.00203 -0.00050 0.00153 0.00015 D10 -3.10129 0.00001 -0.00228 0.00116 -0.00112 -3.10240 D11 3.13809 0.00002 0.00130 -0.00014 0.00115 3.13924 D12 0.03818 0.00000 -0.00301 0.00152 -0.00149 0.03668 D13 -0.01353 -0.00004 -0.00191 0.00017 -0.00175 -0.01528 D14 3.09881 -0.00008 -0.00420 -0.00067 -0.00487 3.09394 D15 3.08695 -0.00002 0.00238 -0.00146 0.00091 3.08787 D16 -0.08389 -0.00006 0.00010 -0.00230 -0.00221 -0.08610 D17 0.27841 -0.00006 0.00279 -0.00325 -0.00046 0.27795 D18 2.26328 -0.00003 0.00338 -0.00312 0.00027 2.26355 D19 -1.89151 0.00006 0.00325 -0.00279 0.00045 -1.89106 D20 -2.82182 -0.00008 -0.00150 -0.00160 -0.00311 -2.82492 D21 -0.83695 -0.00005 -0.00091 -0.00147 -0.00238 -0.83932 D22 1.29145 0.00004 -0.00105 -0.00114 -0.00220 1.28925 D23 0.01657 0.00002 0.00063 0.00010 0.00073 0.01729 D24 -3.13355 0.00000 0.00000 0.00033 0.00033 -3.13321 D25 -3.09596 0.00007 0.00292 0.00097 0.00390 -3.09207 D26 0.03711 0.00005 0.00230 0.00120 0.00350 0.04061 D27 -1.42814 -0.00003 0.00196 0.00792 0.00987 -1.41827 D28 0.69913 -0.00001 0.00317 0.00605 0.00921 0.70834 D29 2.82929 -0.00002 0.00128 0.00648 0.00774 2.83704 D30 1.68398 -0.00007 -0.00035 0.00706 0.00671 1.69069 D31 -2.47194 -0.00005 0.00087 0.00519 0.00604 -2.46589 D32 -0.34178 -0.00006 -0.00103 0.00562 0.00458 -0.33719 D33 -0.00468 0.00001 0.00056 -0.00005 0.00051 -0.00417 D34 3.13568 -0.00001 0.00010 0.00002 0.00012 3.13580 D35 -3.13777 0.00003 0.00118 -0.00028 0.00091 -3.13686 D36 0.00259 0.00002 0.00072 -0.00021 0.00051 0.00310 D37 1.10726 0.00008 -0.00150 -0.00065 -0.00217 1.10509 D38 -3.07402 0.00008 -0.00062 -0.00071 -0.00133 -3.07535 D39 -1.05169 0.00005 -0.00153 -0.00014 -0.00167 -1.05336 D40 -0.40262 -0.00006 -0.00521 -0.00649 -0.01172 -0.41433 D41 -2.38373 -0.00001 -0.00660 -0.00648 -0.01308 -2.39681 D42 1.73683 -0.00008 -0.00436 -0.00793 -0.01231 1.72453 D43 -0.24428 -0.00002 -0.00575 -0.00792 -0.01367 -0.25795 D44 -2.58062 -0.00005 -0.00469 -0.00693 -0.01163 -2.59226 D45 1.72144 0.00000 -0.00608 -0.00691 -0.01300 1.70845 D46 -0.47721 0.00014 0.00507 0.00419 0.00924 -0.46797 D47 1.42312 -0.00001 0.00476 0.00335 0.00809 1.43121 Item Value Threshold Converged? Maximum Force 0.001147 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.023741 0.001800 NO RMS Displacement 0.004893 0.001200 NO Predicted change in Energy=-5.381663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.023870 -0.527710 1.256854 2 6 0 -4.635335 -0.491272 1.397834 3 6 0 -3.970226 0.736009 1.514425 4 6 0 -4.701788 1.939593 1.489925 5 6 0 -6.097182 1.893313 1.329209 6 6 0 -6.752546 0.666363 1.216067 7 1 0 -1.976937 -0.153597 1.312347 8 1 0 -6.538251 -1.483279 1.173212 9 1 0 -4.067776 -1.421102 1.414765 10 6 0 -2.472436 0.790609 1.616224 11 6 0 -4.016272 3.242555 1.672859 12 1 0 -6.672024 2.817048 1.300926 13 1 0 -7.834935 0.638347 1.097160 14 1 0 -3.847062 3.432275 2.756412 15 16 0 -2.400754 3.352307 0.798068 16 8 0 -1.975964 1.732744 0.657683 17 8 0 -1.530705 4.003696 1.780063 18 1 0 -4.632768 4.094757 1.331219 19 1 0 -2.124918 1.069711 2.629541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396149 0.000000 3 C 2.425032 1.400779 0.000000 4 C 2.808880 2.433516 1.408686 0.000000 5 C 2.423213 2.797848 2.428497 1.405382 0.000000 6 C 1.399445 2.419864 2.799138 2.429346 1.395603 7 H 4.064567 2.681122 2.192130 3.440609 4.600711 8 H 1.088437 2.157689 3.411219 3.897301 3.408849 9 H 2.156244 1.089492 2.161614 3.420803 3.887307 10 C 3.805232 2.523697 1.502238 2.511199 3.799620 11 C 4.291668 3.794778 2.511970 1.483613 2.503745 12 H 3.407266 3.886191 3.417019 2.165059 1.088362 13 H 2.159896 3.406447 3.888396 3.415277 2.156054 14 H 4.761161 4.226267 2.971119 2.136035 3.077070 15 S 5.328413 4.486220 3.133916 2.787325 4.009284 16 O 4.674848 3.544902 2.388424 2.857539 4.178656 17 O 6.402806 5.476273 4.086515 3.794795 5.050713 18 H 4.827825 4.586514 3.428369 2.162102 2.644025 19 H 4.431461 3.202494 2.181744 2.948844 4.260055 6 7 8 9 10 6 C 0.000000 7 H 4.846447 0.000000 8 H 2.160723 4.753209 0.000000 9 H 3.406609 2.447176 2.483034 0.000000 10 C 4.300570 1.108777 4.679496 2.734477 0.000000 11 C 3.785845 3.977776 5.379920 4.671077 2.898046 12 H 2.153864 5.555961 4.304303 4.975640 4.673586 13 H 1.089261 5.915202 2.487664 4.305077 5.389713 14 H 4.297065 4.294318 5.823375 5.040238 3.188733 15 S 5.130995 3.568678 6.375148 5.093596 2.690132 16 O 4.925921 1.996714 5.605626 3.859482 1.432795 17 O 6.222821 4.207251 7.453233 5.999884 3.352257 18 H 4.032443 5.010220 5.896636 5.545349 3.957986 19 H 4.855465 1.803713 5.302468 3.384454 1.107014 11 12 13 14 15 11 C 0.000000 12 H 2.715219 0.000000 13 H 4.657844 2.478027 0.000000 14 H 1.112975 3.236875 5.144150 0.000000 15 S 1.840435 4.333949 6.081558 2.435838 0.000000 16 O 2.733673 4.862351 5.976486 3.285434 1.680220 17 O 2.601705 5.298195 7.178805 2.577846 1.464789 18 H 1.105909 2.406662 4.717565 1.757098 2.411922 19 H 3.035410 5.049216 5.927779 2.926360 2.939494 16 17 18 19 16 O 0.000000 17 O 2.572006 0.000000 18 H 3.618199 3.135690 0.000000 19 H 2.085672 3.111748 4.138340 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 3.168782 0.455523 -0.085383 2 6 0 2.060417 1.284295 0.098726 3 6 0 0.779305 0.731544 0.222827 4 6 0 0.605023 -0.665010 0.162314 5 6 0 1.724521 -1.489769 -0.041629 6 6 0 2.997851 -0.931330 -0.161979 7 1 0 -0.234269 2.670944 0.093100 8 1 0 4.163667 0.887855 -0.174766 9 1 0 2.193150 2.364742 0.143555 10 6 0 -0.426666 1.614944 0.371009 11 6 0 -0.737881 -1.266284 0.352540 12 1 0 1.601077 -2.569638 -0.097965 13 1 0 3.861440 -1.577425 -0.314505 14 1 0 -0.968899 -1.340378 1.438751 15 16 0 -2.087828 -0.325752 -0.472228 16 8 0 -1.417815 1.211210 -0.581631 17 8 0 -3.156558 -0.324179 0.529479 18 1 0 -0.789874 -2.307145 -0.017513 19 1 0 -0.854179 1.583353 1.391653 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252634 0.6886468 0.5673654 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 341.1062036107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 0.000021 0.000091 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) = -0.789669180000E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 0.000014525 -0.000020214 -0.000001922 2 6 0.000005562 0.000006063 -0.000049433 3 6 -0.000075593 0.000074891 0.000064583 4 6 0.000011564 -0.000104402 0.000058777 5 6 -0.000000537 -0.000007025 -0.000002161 6 6 -0.000017912 0.000009524 -0.000005048 7 1 -0.000022128 -0.000017780 0.000013899 8 1 0.000000096 -0.000002907 0.000002547 9 1 0.000000789 -0.000003014 0.000004799 10 6 0.000062918 0.000033306 -0.000110454 11 6 -0.000225259 -0.000001571 0.000100821 12 1 -0.000000555 0.000002240 -0.000003972 13 1 -0.000001721 -0.000000095 -0.000000312 14 1 0.000016571 -0.000002319 0.000031198 15 16 0.000235847 -0.000383802 -0.000305680 16 8 -0.000073680 0.000334349 0.000105436 17 8 0.000127159 0.000059707 0.000108088 18 1 -0.000036528 0.000020803 -0.000022292 19 1 -0.000021117 0.000002247 0.000011125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383802 RMS 0.000100269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347024 RMS 0.000053037 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -7.17D-06 DEPred=-5.38D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 3.2505D+00 1.2033D-01 Trust test= 1.33D+00 RLast= 4.01D-02 DXMaxT set to 1.93D+00 ITU= 1 1 0 1 1 1 1 1 0 0 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00094 0.00594 0.00800 0.01089 0.01217 Eigenvalues --- 0.01865 0.02215 0.02412 0.02541 0.02714 Eigenvalues --- 0.03106 0.03582 0.04071 0.04350 0.04933 Eigenvalues --- 0.06126 0.08885 0.09236 0.09471 0.10663 Eigenvalues --- 0.10942 0.11054 0.11108 0.11259 0.11551 Eigenvalues --- 0.13145 0.14896 0.15195 0.15517 0.17036 Eigenvalues --- 0.17512 0.21631 0.23535 0.25815 0.26050 Eigenvalues --- 0.27075 0.27438 0.28441 0.29233 0.29769 Eigenvalues --- 0.31634 0.34106 0.44098 0.44389 0.46038 Eigenvalues --- 0.49284 0.50807 0.54468 0.55377 0.58989 Eigenvalues --- 0.69658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.36763953D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14919 -0.10665 -0.00132 -0.06465 0.02343 Iteration 1 RMS(Cart)= 0.00072508 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63834 -0.00001 0.00004 -0.00008 -0.00004 2.63829 R2 2.64457 0.00002 -0.00007 0.00012 0.00005 2.64462 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64709 0.00000 -0.00005 0.00010 0.00006 2.64715 R5 2.05884 0.00000 -0.00002 0.00002 0.00001 2.05885 R6 2.66203 -0.00009 0.00003 -0.00018 -0.00015 2.66188 R7 2.83882 0.00003 0.00000 -0.00001 -0.00002 2.83880 R8 2.65579 0.00001 -0.00007 0.00013 0.00006 2.65584 R9 2.80362 0.00003 0.00006 0.00002 0.00008 2.80371 R10 2.63731 0.00001 0.00002 -0.00004 -0.00003 2.63728 R11 2.05671 0.00000 -0.00001 0.00002 0.00000 2.05671 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09528 0.00000 0.00006 -0.00004 0.00002 2.09531 R14 2.70759 -0.00002 0.00001 -0.00019 -0.00018 2.70741 R15 2.09195 0.00000 0.00011 -0.00008 0.00003 2.09199 R16 2.10322 0.00003 0.00009 -0.00016 -0.00007 2.10314 R17 3.47792 0.00031 0.00112 0.00041 0.00154 3.47946 R18 2.08986 0.00004 0.00003 -0.00005 -0.00002 2.08985 R19 3.17516 -0.00035 -0.00023 -0.00096 -0.00120 3.17396 R20 2.76805 0.00017 0.00012 0.00006 0.00018 2.76823 A1 2.09269 -0.00001 0.00003 -0.00005 -0.00002 2.09267 A2 2.09518 0.00000 0.00000 0.00003 0.00002 2.09521 A3 2.09529 0.00001 -0.00003 0.00003 0.00000 2.09529 A4 2.09844 0.00000 -0.00002 0.00002 0.00001 2.09844 A5 2.09139 0.00000 0.00003 -0.00003 0.00000 2.09139 A6 2.09336 0.00000 -0.00001 0.00000 -0.00001 2.09335 A7 2.09503 0.00001 -0.00006 0.00008 0.00002 2.09505 A8 2.10702 -0.00002 0.00007 -0.00023 -0.00017 2.10685 A9 2.08049 0.00001 0.00001 0.00014 0.00016 2.08065 A10 2.08229 0.00001 0.00009 -0.00010 -0.00001 2.08229 A11 2.10396 -0.00004 -0.00021 0.00019 0.00000 2.10396 A12 2.09647 0.00003 0.00010 -0.00007 0.00002 2.09649 A13 2.09957 0.00000 -0.00007 0.00008 0.00002 2.09959 A14 2.09375 0.00000 0.00000 -0.00006 -0.00005 2.09370 A15 2.08983 0.00000 0.00006 -0.00002 0.00004 2.08987 A16 2.09817 -0.00001 0.00001 -0.00002 -0.00002 2.09815 A17 2.09283 0.00001 -0.00002 0.00000 -0.00001 2.09281 A18 2.09219 0.00001 0.00001 0.00002 0.00003 2.09222 A19 1.97800 -0.00003 0.00011 -0.00026 -0.00015 1.97784 A20 1.90080 0.00005 0.00062 -0.00014 0.00049 1.90128 A21 1.96512 -0.00003 -0.00044 0.00004 -0.00040 1.96473 A22 1.79441 0.00001 0.00003 0.00003 0.00005 1.79446 A23 1.90210 0.00001 -0.00006 0.00017 0.00011 1.90221 A24 1.91539 0.00000 -0.00023 0.00018 -0.00005 1.91534 A25 1.91771 0.00001 -0.00004 0.00032 0.00028 1.91799 A26 1.98161 -0.00003 -0.00004 -0.00018 -0.00020 1.98141 A27 1.96177 -0.00001 0.00009 -0.00011 -0.00002 1.96175 A28 1.89561 -0.00001 0.00003 -0.00028 -0.00026 1.89535 A29 1.82777 0.00001 0.00024 0.00029 0.00053 1.82830 A30 1.87187 0.00003 -0.00026 -0.00001 -0.00028 1.87158 A31 1.77640 -0.00002 -0.00013 0.00007 -0.00003 1.77637 A32 1.80211 0.00003 -0.00008 0.00009 0.00001 1.80211 A33 1.91186 -0.00002 0.00013 0.00018 0.00030 1.91216 A34 2.08324 0.00006 0.00030 0.00059 0.00090 2.08415 D1 0.01311 0.00001 -0.00009 0.00004 -0.00005 0.01307 D2 -3.12597 0.00000 -0.00003 -0.00016 -0.00019 -3.12616 D3 -3.13443 0.00000 -0.00006 0.00010 0.00003 -3.13440 D4 0.00967 0.00000 -0.00001 -0.00010 -0.00011 0.00956 D5 -0.01113 0.00000 -0.00003 0.00013 0.00010 -0.01103 D6 3.13209 0.00000 0.00003 0.00007 0.00010 3.13219 D7 3.13641 0.00000 -0.00006 0.00008 0.00002 3.13643 D8 -0.00355 0.00000 0.00001 0.00001 0.00002 -0.00353 D9 0.00015 -0.00001 0.00015 -0.00029 -0.00015 0.00001 D10 -3.10240 0.00001 -0.00061 0.00015 -0.00046 -3.10286 D11 3.13924 0.00000 0.00009 -0.00009 0.00000 3.13924 D12 0.03668 0.00001 -0.00066 0.00035 -0.00032 0.03637 D13 -0.01528 0.00000 -0.00009 0.00037 0.00028 -0.01500 D14 3.09394 0.00002 -0.00063 0.00123 0.00060 3.09454 D15 3.08787 -0.00001 0.00066 -0.00007 0.00058 3.08845 D16 -0.08610 0.00001 0.00011 0.00079 0.00090 -0.08520 D17 0.27795 -0.00003 0.00035 -0.00029 0.00006 0.27801 D18 2.26355 -0.00001 0.00083 -0.00049 0.00034 2.26389 D19 -1.89106 0.00000 0.00069 -0.00033 0.00035 -1.89071 D20 -2.82492 -0.00001 -0.00040 0.00015 -0.00025 -2.82517 D21 -0.83932 0.00000 0.00008 -0.00005 0.00003 -0.83929 D22 1.28925 0.00002 -0.00006 0.00010 0.00004 1.28930 D23 0.01729 0.00000 -0.00003 -0.00019 -0.00023 0.01707 D24 -3.13321 0.00001 -0.00009 -0.00002 -0.00011 -3.13332 D25 -3.09207 -0.00002 0.00052 -0.00106 -0.00054 -3.09261 D26 0.04061 -0.00001 0.00046 -0.00089 -0.00043 0.04018 D27 -1.41827 -0.00001 0.00036 -0.00049 -0.00013 -1.41840 D28 0.70834 -0.00003 0.00034 -0.00075 -0.00041 0.70793 D29 2.83704 -0.00002 0.00003 -0.00098 -0.00095 2.83608 D30 1.69069 0.00001 -0.00019 0.00038 0.00019 1.69088 D31 -2.46589 -0.00001 -0.00021 0.00012 -0.00009 -2.46598 D32 -0.33719 0.00000 -0.00052 -0.00011 -0.00063 -0.33783 D33 -0.00417 0.00000 0.00009 -0.00006 0.00003 -0.00413 D34 3.13580 0.00000 0.00003 0.00001 0.00004 3.13583 D35 -3.13686 -0.00001 0.00015 -0.00023 -0.00008 -3.13694 D36 0.00310 0.00000 0.00008 -0.00016 -0.00008 0.00302 D37 1.10509 0.00001 -0.00115 -0.00050 -0.00164 1.10345 D38 -3.07535 -0.00001 -0.00071 -0.00085 -0.00156 -3.07692 D39 -1.05336 0.00001 -0.00086 -0.00057 -0.00143 -1.05479 D40 -0.41433 -0.00001 -0.00115 0.00004 -0.00111 -0.41544 D41 -2.39681 0.00002 -0.00122 -0.00020 -0.00142 -2.39824 D42 1.72453 -0.00002 -0.00121 0.00012 -0.00108 1.72344 D43 -0.25795 0.00000 -0.00128 -0.00012 -0.00140 -0.25935 D44 -2.59226 -0.00001 -0.00104 0.00031 -0.00073 -2.59299 D45 1.70845 0.00002 -0.00111 0.00007 -0.00104 1.70740 D46 -0.46797 0.00002 0.00166 0.00041 0.00207 -0.46591 D47 1.43121 0.00003 0.00156 0.00060 0.00216 1.43337 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.003034 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-6.026008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.023866 -0.527774 1.256415 2 6 0 -4.635349 -0.491254 1.397314 3 6 0 -3.970334 0.736067 1.514374 4 6 0 -4.701924 1.939548 1.490251 5 6 0 -6.097374 1.893214 1.329771 6 6 0 -6.752664 0.666279 1.216230 7 1 0 -1.977234 -0.153781 1.312666 8 1 0 -6.538182 -1.483350 1.172441 9 1 0 -4.067705 -1.421040 1.413958 10 6 0 -2.472581 0.790477 1.616671 11 6 0 -4.016362 3.242572 1.672929 12 1 0 -6.672242 2.816948 1.301887 13 1 0 -7.835069 0.638207 1.097480 14 1 0 -3.846663 3.432585 2.756314 15 16 0 -2.400257 3.351882 0.797452 16 8 0 -1.975108 1.732897 0.659074 17 8 0 -1.530393 4.005219 1.778457 18 1 0 -4.632678 4.094658 1.330704 19 1 0 -2.125765 1.069013 2.630405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396125 0.000000 3 C 2.425042 1.400809 0.000000 4 C 2.808895 2.433489 1.408607 0.000000 5 C 2.423214 2.797815 2.428449 1.405412 0.000000 6 C 1.399473 2.419855 2.799128 2.429370 1.395587 7 H 4.064267 2.680789 2.192022 3.440566 4.600656 8 H 1.088438 2.157682 3.411242 3.897316 3.408848 9 H 2.156226 1.089495 2.161638 3.420762 3.887277 10 C 3.805153 2.523592 1.502228 2.511238 3.799666 11 C 4.291744 3.794808 2.511937 1.483657 2.503825 12 H 3.407290 3.886161 3.416947 2.165056 1.088364 13 H 2.159914 3.406434 3.888387 3.415312 2.156057 14 H 4.761759 4.226750 2.971349 2.136246 3.077400 15 S 5.328500 4.486108 3.133944 2.787889 4.009957 16 O 4.675457 3.545241 2.388752 2.858161 4.179548 17 O 6.404050 5.477617 4.087836 3.795875 5.051654 18 H 4.827815 4.586396 3.428202 2.162116 2.644181 19 H 4.430888 3.202024 2.181470 2.948622 4.259652 6 7 8 9 10 6 C 0.000000 7 H 4.846290 0.000000 8 H 2.160746 4.752858 0.000000 9 H 3.406612 2.446686 2.483036 0.000000 10 C 4.300568 1.108788 4.679394 2.734286 0.000000 11 C 3.785922 3.977819 5.380000 4.671080 2.898137 12 H 2.153876 5.555938 4.304334 4.975613 4.673631 13 H 1.089261 5.915047 2.487678 4.305078 5.389714 14 H 4.297574 4.294287 5.824031 5.040680 3.188671 15 S 5.131401 3.568482 6.375147 5.093255 2.690194 16 O 4.926778 1.996682 5.606196 3.859551 1.432699 17 O 6.223884 4.208789 7.454501 6.001258 3.353872 18 H 4.032521 5.010084 5.896622 5.545183 3.957955 19 H 4.854923 1.803808 5.301852 3.383968 1.107032 11 12 13 14 15 11 C 0.000000 12 H 2.715240 0.000000 13 H 4.657937 2.478076 0.000000 14 H 1.112936 3.237015 5.144672 0.000000 15 S 1.841250 4.334797 6.082041 2.436338 0.000000 16 O 2.733814 4.863276 5.977432 3.284825 1.679587 17 O 2.602462 5.298842 7.179794 2.578609 1.464884 18 H 1.105899 2.406905 4.717706 1.757420 2.412421 19 H 3.035700 5.048830 5.927191 2.926399 2.940502 16 17 18 19 16 O 0.000000 17 O 2.571816 0.000000 18 H 3.618243 3.135707 0.000000 19 H 2.085566 3.114737 4.138642 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 3.168926 0.455592 -0.086046 2 6 0 2.060526 1.284269 0.098101 3 6 0 0.779493 0.731392 0.222788 4 6 0 0.605322 -0.665111 0.162654 5 6 0 1.724897 -1.489847 -0.041173 6 6 0 2.998130 -0.931340 -0.162043 7 1 0 -0.233822 2.670839 0.093552 8 1 0 4.163741 0.887997 -0.175853 9 1 0 2.193146 2.364745 0.142643 10 6 0 -0.426321 1.614882 0.371600 11 6 0 -0.737631 -1.266424 0.352754 12 1 0 1.601493 -2.569745 -0.097112 13 1 0 3.861765 -1.577389 -0.314505 14 1 0 -0.969107 -1.340455 1.438832 15 16 0 -2.087874 -0.325176 -0.472532 16 8 0 -1.418504 1.211513 -0.579974 17 8 0 -3.157587 -0.325246 0.528267 18 1 0 -0.789723 -2.307062 -0.017883 19 1 0 -0.852823 1.583268 1.392686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254589 0.6884929 0.5672320 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 341.0940513336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 -0.000005 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789676360500E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 0.000011053 -0.000013904 0.000000476 2 6 -0.000000683 0.000000965 -0.000038957 3 6 -0.000056887 0.000040252 0.000047016 4 6 0.000036737 -0.000010730 0.000050600 5 6 0.000002454 -0.000003589 -0.000014302 6 6 -0.000010348 0.000011308 -0.000000407 7 1 -0.000006501 -0.000006948 0.000009756 8 1 0.000000193 -0.000001534 0.000000645 9 1 0.000000502 -0.000002034 0.000000560 10 6 0.000035346 0.000002961 -0.000020935 11 6 -0.000042018 -0.000020503 -0.000014462 12 1 -0.000001986 0.000000728 -0.000001943 13 1 -0.000000923 0.000000461 -0.000000141 14 1 0.000007020 -0.000000473 0.000000588 15 16 0.000036407 -0.000180539 -0.000075776 16 8 -0.000024236 0.000163627 0.000006245 17 8 0.000030405 0.000007029 0.000039087 18 1 -0.000016086 0.000008408 0.000004594 19 1 -0.000000447 0.000004513 0.000007356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180539 RMS 0.000039229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164015 RMS 0.000019708 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -7.18D-07 DEPred=-6.03D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.86D-03 DXMaxT set to 1.93D+00 ITU= 0 1 1 0 1 1 1 1 1 0 0 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00089 0.00650 0.00797 0.01089 0.01217 Eigenvalues --- 0.01866 0.02278 0.02404 0.02547 0.02715 Eigenvalues --- 0.03113 0.03693 0.04043 0.04318 0.04930 Eigenvalues --- 0.06076 0.08663 0.09206 0.09475 0.10810 Eigenvalues --- 0.10942 0.11034 0.11109 0.11235 0.11334 Eigenvalues --- 0.13139 0.14891 0.15066 0.15513 0.17018 Eigenvalues --- 0.17707 0.20381 0.23633 0.25812 0.26052 Eigenvalues --- 0.27077 0.27436 0.28423 0.28884 0.29717 Eigenvalues --- 0.30327 0.32420 0.43817 0.44507 0.45921 Eigenvalues --- 0.47452 0.50357 0.54472 0.55692 0.58978 Eigenvalues --- 0.69668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.04925021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38808 -0.35118 -0.17424 0.08690 0.05045 Iteration 1 RMS(Cart)= 0.00073671 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63829 0.00000 -0.00003 0.00000 -0.00003 2.63827 R2 2.64462 0.00001 0.00009 -0.00004 0.00005 2.64467 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64715 0.00001 0.00006 -0.00004 0.00002 2.64716 R5 2.05885 0.00000 0.00001 0.00000 0.00000 2.05885 R6 2.66188 -0.00004 -0.00016 0.00007 -0.00009 2.66179 R7 2.83880 0.00003 0.00008 0.00001 0.00009 2.83889 R8 2.65584 0.00001 0.00007 -0.00004 0.00003 2.65587 R9 2.80371 -0.00003 0.00006 -0.00015 -0.00009 2.80361 R10 2.63728 0.00000 -0.00002 0.00000 -0.00002 2.63726 R11 2.05671 0.00000 0.00001 0.00000 0.00001 2.05672 R12 2.05841 0.00000 -0.00001 0.00001 0.00000 2.05841 R13 2.09531 0.00000 0.00000 -0.00004 -0.00004 2.09526 R14 2.70741 0.00001 0.00000 0.00009 0.00009 2.70750 R15 2.09199 0.00001 0.00000 0.00001 0.00001 2.09200 R16 2.10314 0.00000 0.00001 -0.00003 -0.00002 2.10312 R17 3.47946 0.00004 0.00046 -0.00002 0.00044 3.47989 R18 2.08985 0.00001 0.00000 -0.00001 -0.00001 2.08983 R19 3.17396 -0.00016 -0.00045 -0.00020 -0.00064 3.17332 R20 2.76823 0.00005 0.00020 -0.00004 0.00016 2.76838 A1 2.09267 -0.00001 -0.00003 0.00002 -0.00001 2.09266 A2 2.09521 0.00000 0.00003 -0.00001 0.00001 2.09522 A3 2.09529 0.00000 0.00000 -0.00001 0.00000 2.09529 A4 2.09844 0.00000 0.00000 -0.00002 -0.00002 2.09843 A5 2.09139 0.00000 0.00000 0.00001 0.00001 2.09140 A6 2.09335 0.00000 -0.00001 0.00001 0.00000 2.09335 A7 2.09505 0.00001 0.00004 0.00000 0.00004 2.09509 A8 2.10685 -0.00001 -0.00012 0.00013 0.00001 2.10686 A9 2.08065 0.00000 0.00007 -0.00015 -0.00008 2.08057 A10 2.08229 0.00000 -0.00002 0.00001 -0.00001 2.08228 A11 2.10396 -0.00001 0.00008 -0.00022 -0.00014 2.10382 A12 2.09649 0.00001 -0.00005 0.00022 0.00016 2.09666 A13 2.09959 0.00000 0.00003 -0.00003 0.00000 2.09959 A14 2.09370 0.00000 -0.00003 0.00003 0.00000 2.09369 A15 2.08987 0.00000 0.00001 0.00000 0.00000 2.08987 A16 2.09815 -0.00001 -0.00002 0.00002 0.00000 2.09815 A17 2.09281 0.00000 0.00000 0.00000 -0.00001 2.09281 A18 2.09222 0.00000 0.00003 -0.00002 0.00001 2.09223 A19 1.97784 -0.00001 -0.00008 0.00007 -0.00001 1.97784 A20 1.90128 0.00000 -0.00005 -0.00008 -0.00012 1.90116 A21 1.96473 0.00000 -0.00015 0.00010 -0.00005 1.96468 A22 1.79446 0.00000 0.00003 0.00011 0.00014 1.79460 A23 1.90221 0.00000 0.00008 -0.00002 0.00006 1.90227 A24 1.91534 0.00000 0.00018 -0.00019 -0.00001 1.91533 A25 1.91799 0.00000 0.00003 0.00016 0.00020 1.91818 A26 1.98141 -0.00001 -0.00018 -0.00015 -0.00033 1.98108 A27 1.96175 0.00000 0.00004 0.00009 0.00012 1.96187 A28 1.89535 0.00000 -0.00006 -0.00011 -0.00017 1.89517 A29 1.82830 0.00000 0.00020 -0.00014 0.00006 1.82836 A30 1.87158 0.00001 0.00000 0.00015 0.00015 1.87173 A31 1.77637 0.00002 0.00013 -0.00010 0.00004 1.77640 A32 1.80211 -0.00001 -0.00011 -0.00008 -0.00019 1.80192 A33 1.91216 -0.00002 -0.00012 0.00004 -0.00009 1.91207 A34 2.08415 0.00000 -0.00001 0.00008 0.00008 2.08422 D1 0.01307 0.00000 0.00007 0.00011 0.00018 0.01325 D2 -3.12616 0.00000 -0.00006 0.00011 0.00005 -3.12611 D3 -3.13440 0.00000 0.00008 0.00006 0.00013 -3.13426 D4 0.00956 0.00000 -0.00005 0.00005 0.00000 0.00956 D5 -0.01103 0.00000 0.00004 0.00005 0.00009 -0.01094 D6 3.13219 0.00000 0.00001 -0.00002 -0.00001 3.13218 D7 3.13643 0.00000 0.00003 0.00011 0.00014 3.13657 D8 -0.00353 0.00000 0.00000 0.00004 0.00004 -0.00349 D9 0.00001 -0.00001 -0.00018 -0.00021 -0.00038 -0.00038 D10 -3.10286 0.00001 -0.00001 0.00036 0.00035 -3.10251 D11 3.13924 0.00000 -0.00005 -0.00020 -0.00026 3.13898 D12 0.03637 0.00001 0.00012 0.00036 0.00048 0.03684 D13 -0.01500 0.00000 0.00018 0.00013 0.00032 -0.01468 D14 3.09454 0.00002 0.00037 0.00051 0.00088 3.09541 D15 3.08845 -0.00001 0.00001 -0.00041 -0.00040 3.08805 D16 -0.08520 0.00000 0.00020 -0.00004 0.00016 -0.08504 D17 0.27801 -0.00002 -0.00027 -0.00107 -0.00135 0.27667 D18 2.26389 -0.00001 -0.00030 -0.00095 -0.00125 2.26264 D19 -1.89071 -0.00001 -0.00020 -0.00118 -0.00138 -1.89208 D20 -2.82517 -0.00001 -0.00010 -0.00052 -0.00062 -2.82579 D21 -0.83929 0.00000 -0.00013 -0.00039 -0.00053 -0.83982 D22 1.28930 0.00000 -0.00003 -0.00063 -0.00065 1.28864 D23 0.01707 0.00000 -0.00008 0.00003 -0.00005 0.01702 D24 -3.13332 0.00000 0.00001 0.00001 0.00001 -3.13331 D25 -3.09261 -0.00001 -0.00027 -0.00033 -0.00060 -3.09321 D26 0.04018 -0.00001 -0.00018 -0.00036 -0.00054 0.03964 D27 -1.41840 0.00000 -0.00014 0.00111 0.00097 -1.41744 D28 0.70793 -0.00001 -0.00032 0.00098 0.00065 0.70858 D29 2.83608 0.00000 -0.00043 0.00113 0.00070 2.83678 D30 1.69088 0.00001 0.00005 0.00148 0.00153 1.69240 D31 -2.46598 0.00000 -0.00014 0.00135 0.00121 -2.46476 D32 -0.33783 0.00001 -0.00024 0.00150 0.00126 -0.33657 D33 -0.00413 0.00000 -0.00003 -0.00013 -0.00015 -0.00429 D34 3.13583 0.00000 0.00000 -0.00006 -0.00006 3.13578 D35 -3.13694 -0.00001 -0.00011 -0.00010 -0.00022 -3.13716 D36 0.00302 0.00000 -0.00009 -0.00003 -0.00012 0.00290 D37 1.10345 0.00000 0.00003 -0.00015 -0.00011 1.10334 D38 -3.07692 -0.00001 -0.00006 -0.00004 -0.00010 -3.07702 D39 -1.05479 0.00000 0.00012 -0.00009 0.00003 -1.05476 D40 -0.41544 0.00000 0.00021 -0.00129 -0.00108 -0.41653 D41 -2.39824 0.00001 0.00033 -0.00127 -0.00094 -2.39918 D42 1.72344 -0.00001 0.00008 -0.00127 -0.00118 1.72226 D43 -0.25935 0.00001 0.00021 -0.00125 -0.00104 -0.26039 D44 -2.59299 0.00000 0.00029 -0.00141 -0.00113 -2.59412 D45 1.70740 0.00001 0.00041 -0.00139 -0.00099 1.70642 D46 -0.46591 0.00000 -0.00009 0.00091 0.00082 -0.46509 D47 1.43337 0.00000 -0.00019 0.00079 0.00060 1.43397 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003826 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-1.169391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.023822 -0.527783 1.255897 2 6 0 -4.635357 -0.491236 1.397154 3 6 0 -3.970478 0.736092 1.515039 4 6 0 -4.702050 1.939527 1.490927 5 6 0 -6.097464 1.893191 1.330004 6 6 0 -6.752678 0.666274 1.215962 7 1 0 -1.977314 -0.153786 1.313887 8 1 0 -6.538072 -1.483348 1.171403 9 1 0 -4.067645 -1.420989 1.413556 10 6 0 -2.472679 0.790630 1.617290 11 6 0 -4.016304 3.242431 1.673378 12 1 0 -6.672341 2.816923 1.302110 13 1 0 -7.835052 0.638188 1.096923 14 1 0 -3.845398 3.432228 2.756601 15 16 0 -2.400724 3.351299 0.796394 16 8 0 -1.975407 1.732618 0.659092 17 8 0 -1.530305 4.005533 1.776432 18 1 0 -4.632746 4.094711 1.331888 19 1 0 -2.125913 1.069864 2.630854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396111 0.000000 3 C 2.425027 1.400819 0.000000 4 C 2.808904 2.433485 1.408558 0.000000 5 C 2.423227 2.797813 2.428412 1.405426 0.000000 6 C 1.399500 2.419858 2.799100 2.429373 1.395577 7 H 4.064168 2.680671 2.192042 3.440565 4.600653 8 H 1.088438 2.157678 3.411237 3.897326 3.408857 9 H 2.156224 1.089498 2.161651 3.420748 3.887278 10 C 3.805185 2.523651 1.502275 2.511180 3.799636 11 C 4.291729 3.794707 2.511754 1.483609 2.503913 12 H 3.407311 3.886162 3.416908 2.165069 1.088367 13 H 2.159933 3.406433 3.888359 3.415322 2.156055 14 H 4.762282 4.226784 2.970904 2.136338 3.078249 15 S 5.327782 4.485485 3.133670 2.787755 4.009576 16 O 4.674961 3.544799 2.388728 2.858206 4.179385 17 O 6.404186 5.477785 4.088033 3.796032 5.051754 18 H 4.827869 4.586412 3.428187 2.162155 2.644256 19 H 4.431329 3.202554 2.181482 2.948258 4.259494 6 7 8 9 10 6 C 0.000000 7 H 4.846255 0.000000 8 H 2.160768 4.752741 0.000000 9 H 3.406628 2.446470 2.483050 0.000000 10 C 4.300572 1.108766 4.679445 2.734352 0.000000 11 C 3.785968 3.977563 5.379989 4.670934 2.897801 12 H 2.153872 5.555945 4.304352 4.975616 4.673581 13 H 1.089262 5.915013 2.487693 4.305092 5.389718 14 H 4.298412 4.293094 5.824623 5.040523 3.187542 15 S 5.130780 3.568291 6.374331 5.092567 2.689995 16 O 4.926411 1.996818 5.605606 3.859004 1.432747 17 O 6.223982 4.208764 7.454636 6.001408 3.353952 18 H 4.032583 5.010127 5.896674 5.545173 3.957814 19 H 4.855075 1.803830 5.302455 3.384742 1.107037 11 12 13 14 15 11 C 0.000000 12 H 2.715406 0.000000 13 H 4.658027 2.478081 0.000000 14 H 1.112925 3.238171 5.145729 0.000000 15 S 1.841481 4.334514 6.081382 2.436400 0.000000 16 O 2.733784 4.863166 5.977032 3.284065 1.679248 17 O 2.602525 5.298896 7.179873 2.578578 1.464966 18 H 1.105892 2.406984 4.717788 1.757444 2.412745 19 H 3.034862 5.048542 5.927356 2.924586 2.940359 16 17 18 19 16 O 0.000000 17 O 2.571518 0.000000 18 H 3.618507 3.135397 0.000000 19 H 2.085603 3.114954 4.137780 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 3.168719 0.455675 -0.086842 2 6 0 2.060365 1.284287 0.097765 3 6 0 0.779478 0.731286 0.223515 4 6 0 0.605334 -0.665178 0.163532 5 6 0 1.724855 -1.489876 -0.040844 6 6 0 2.997982 -0.931311 -0.162452 7 1 0 -0.233910 2.670753 0.094837 8 1 0 4.163445 0.888137 -0.177355 9 1 0 2.192895 2.364790 0.141960 10 6 0 -0.426445 1.614698 0.372396 11 6 0 -0.737654 -1.266283 0.353669 12 1 0 1.601469 -2.569784 -0.096686 13 1 0 3.861583 -1.577319 -0.315283 14 1 0 -0.969776 -1.339308 1.439666 15 16 0 -2.087382 -0.325061 -0.473004 16 8 0 -1.418354 1.211466 -0.579595 17 8 0 -3.157949 -0.325399 0.527002 18 1 0 -0.789794 -2.307203 -0.016149 19 1 0 -0.853186 1.582586 1.393371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254866 0.6885474 0.5672900 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 341.0981009845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000019 -0.000005 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) = -0.789677903401E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003795 -0.000004458 0.000000287 2 6 -0.000002814 -0.000002842 -0.000008513 3 6 -0.000001397 0.000004216 -0.000001523 4 6 0.000010015 0.000008737 0.000028334 5 6 -0.000001522 0.000000436 -0.000005521 6 6 -0.000002207 0.000004380 -0.000000677 7 1 0.000001136 -0.000001211 0.000003070 8 1 -0.000000084 -0.000000186 0.000000034 9 1 0.000000285 -0.000000538 -0.000000743 10 6 -0.000002727 -0.000001937 0.000003198 11 6 0.000006556 -0.000005215 -0.000026796 12 1 -0.000000089 0.000000337 0.000000176 13 1 -0.000000207 -0.000000063 0.000000226 14 1 -0.000000658 0.000000290 -0.000002849 15 16 0.000006467 -0.000030098 0.000017298 16 8 -0.000008543 0.000034022 -0.000003523 17 8 -0.000009483 -0.000009523 -0.000008633 18 1 -0.000004206 0.000001322 0.000004642 19 1 0.000005683 0.000002329 0.000001511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034022 RMS 0.000009214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033843 RMS 0.000004791 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.54D-07 DEPred=-1.17D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 4.99D-03 DXMaxT set to 1.93D+00 ITU= 0 0 1 1 0 1 1 1 1 1 0 0 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00099 0.00617 0.00760 0.01089 0.01217 Eigenvalues --- 0.01843 0.02018 0.02405 0.02532 0.02714 Eigenvalues --- 0.03103 0.03643 0.04004 0.04256 0.04915 Eigenvalues --- 0.06055 0.08709 0.09182 0.09501 0.10794 Eigenvalues --- 0.10942 0.11058 0.11109 0.11281 0.11432 Eigenvalues --- 0.13030 0.14790 0.14921 0.15492 0.16804 Eigenvalues --- 0.17625 0.20461 0.23741 0.25802 0.26053 Eigenvalues --- 0.27049 0.27239 0.27451 0.28450 0.29374 Eigenvalues --- 0.29792 0.31770 0.43767 0.44395 0.45845 Eigenvalues --- 0.48519 0.50294 0.54457 0.55406 0.58966 Eigenvalues --- 0.69672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.49863635D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23627 -0.21540 -0.06497 0.06173 -0.01763 Iteration 1 RMS(Cart)= 0.00024856 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63827 0.00000 -0.00002 0.00000 -0.00002 2.63825 R2 2.64467 0.00001 0.00001 0.00001 0.00002 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64716 0.00000 0.00001 0.00001 0.00002 2.64719 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66179 0.00000 -0.00002 0.00001 -0.00001 2.66178 R7 2.83889 0.00000 0.00001 -0.00001 0.00000 2.83889 R8 2.65587 0.00000 0.00002 0.00001 0.00003 2.65590 R9 2.80361 -0.00001 -0.00003 0.00003 0.00000 2.80361 R10 2.63726 0.00000 -0.00001 0.00000 -0.00001 2.63725 R11 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09526 0.00000 -0.00002 0.00002 0.00000 2.09526 R14 2.70750 0.00000 0.00001 0.00003 0.00003 2.70753 R15 2.09200 0.00000 -0.00001 0.00002 0.00001 2.09201 R16 2.10312 0.00000 -0.00002 0.00003 0.00001 2.10314 R17 3.47989 -0.00001 -0.00006 0.00002 -0.00004 3.47985 R18 2.08983 0.00000 -0.00001 0.00002 0.00002 2.08985 R19 3.17332 -0.00003 -0.00014 -0.00005 -0.00019 3.17313 R20 2.76838 -0.00002 0.00003 -0.00003 0.00000 2.76838 A1 2.09266 0.00000 -0.00001 0.00000 -0.00001 2.09265 A2 2.09522 0.00000 0.00000 0.00001 0.00001 2.09523 A3 2.09529 0.00000 0.00001 -0.00001 0.00000 2.09529 A4 2.09843 0.00000 0.00001 0.00000 0.00001 2.09843 A5 2.09140 0.00000 -0.00001 0.00001 0.00000 2.09141 A6 2.09335 0.00000 0.00000 -0.00001 -0.00001 2.09334 A7 2.09509 0.00000 0.00001 -0.00001 0.00001 2.09510 A8 2.10686 0.00000 -0.00004 0.00001 -0.00004 2.10683 A9 2.08057 0.00000 0.00002 0.00000 0.00002 2.08059 A10 2.08228 0.00000 -0.00002 0.00000 -0.00002 2.08225 A11 2.10382 0.00000 0.00005 0.00004 0.00009 2.10391 A12 2.09666 0.00000 -0.00002 -0.00004 -0.00006 2.09660 A13 2.09959 0.00000 0.00002 0.00000 0.00002 2.09961 A14 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09368 A15 2.08987 0.00000 -0.00001 0.00001 0.00000 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A18 2.09223 0.00000 0.00000 0.00001 0.00001 2.09224 A19 1.97784 0.00000 -0.00003 0.00004 0.00001 1.97785 A20 1.90116 0.00000 -0.00007 -0.00001 -0.00008 1.90108 A21 1.96468 0.00001 0.00004 0.00002 0.00006 1.96474 A22 1.79460 0.00000 0.00004 -0.00001 0.00003 1.79463 A23 1.90227 0.00000 0.00003 -0.00005 -0.00002 1.90225 A24 1.91533 0.00000 -0.00001 0.00001 0.00000 1.91533 A25 1.91818 0.00000 0.00004 -0.00004 -0.00001 1.91818 A26 1.98108 0.00000 0.00002 0.00005 0.00008 1.98115 A27 1.96187 0.00000 -0.00003 -0.00001 -0.00003 1.96184 A28 1.89517 0.00000 -0.00007 0.00000 -0.00007 1.89511 A29 1.82836 0.00000 -0.00001 -0.00003 -0.00004 1.82832 A30 1.87173 0.00001 0.00004 0.00002 0.00006 1.87179 A31 1.77640 0.00001 0.00002 0.00005 0.00007 1.77648 A32 1.80192 0.00000 -0.00001 -0.00002 -0.00003 1.80189 A33 1.91207 0.00000 -0.00004 0.00000 -0.00004 1.91204 A34 2.08422 0.00000 0.00001 -0.00009 -0.00007 2.08415 D1 0.01325 0.00000 0.00004 0.00000 0.00004 0.01329 D2 -3.12611 0.00000 0.00001 0.00001 0.00002 -3.12609 D3 -3.13426 0.00000 0.00003 -0.00001 0.00003 -3.13423 D4 0.00956 0.00000 0.00000 0.00001 0.00001 0.00957 D5 -0.01094 0.00000 0.00003 0.00002 0.00005 -0.01089 D6 3.13218 0.00000 0.00000 0.00002 0.00002 3.13220 D7 3.13657 0.00000 0.00004 0.00002 0.00006 3.13664 D8 -0.00349 0.00000 0.00001 0.00002 0.00003 -0.00346 D9 -0.00038 0.00000 -0.00010 -0.00002 -0.00012 -0.00050 D10 -3.10251 0.00000 0.00015 -0.00013 0.00002 -3.10249 D11 3.13898 0.00000 -0.00007 -0.00003 -0.00010 3.13888 D12 0.03684 0.00000 0.00019 -0.00014 0.00004 0.03689 D13 -0.01468 0.00000 0.00009 0.00002 0.00011 -0.01457 D14 3.09541 0.00001 0.00031 0.00009 0.00040 3.09581 D15 3.08805 0.00000 -0.00016 0.00013 -0.00003 3.08801 D16 -0.08504 0.00000 0.00006 0.00019 0.00025 -0.08479 D17 0.27667 0.00000 -0.00020 -0.00001 -0.00020 0.27647 D18 2.26264 0.00000 -0.00021 0.00000 -0.00021 2.26244 D19 -1.89208 0.00000 -0.00024 0.00001 -0.00023 -1.89231 D20 -2.82579 0.00000 0.00006 -0.00011 -0.00006 -2.82585 D21 -0.83982 0.00000 0.00004 -0.00011 -0.00006 -0.83988 D22 1.28864 0.00000 0.00001 -0.00010 -0.00009 1.28855 D23 0.01702 0.00000 -0.00001 0.00000 -0.00002 0.01700 D24 -3.13331 0.00000 0.00001 -0.00002 -0.00001 -3.13332 D25 -3.09321 0.00000 -0.00024 -0.00007 -0.00031 -3.09352 D26 0.03964 0.00000 -0.00021 -0.00008 -0.00030 0.03935 D27 -1.41744 0.00000 -0.00017 -0.00036 -0.00053 -1.41797 D28 0.70858 -0.00001 -0.00022 -0.00035 -0.00057 0.70802 D29 2.83678 0.00000 -0.00017 -0.00029 -0.00046 2.83632 D30 1.69240 0.00000 0.00006 -0.00030 -0.00024 1.69216 D31 -2.46476 0.00000 0.00001 -0.00028 -0.00028 -2.46504 D32 -0.33657 0.00001 0.00006 -0.00023 -0.00017 -0.33674 D33 -0.00429 0.00000 -0.00005 -0.00002 -0.00006 -0.00435 D34 3.13578 0.00000 -0.00001 -0.00002 -0.00003 3.13575 D35 -3.13716 0.00000 -0.00007 -0.00001 -0.00007 -3.13723 D36 0.00290 0.00000 -0.00004 0.00000 -0.00004 0.00286 D37 1.10334 0.00000 0.00011 0.00018 0.00029 1.10363 D38 -3.07702 0.00000 0.00007 0.00022 0.00029 -3.07673 D39 -1.05476 0.00000 0.00011 0.00016 0.00028 -1.05448 D40 -0.41653 0.00000 0.00028 0.00036 0.00065 -0.41588 D41 -2.39918 0.00000 0.00032 0.00035 0.00067 -2.39851 D42 1.72226 0.00000 0.00029 0.00035 0.00064 1.72290 D43 -0.26039 0.00000 0.00033 0.00034 0.00067 -0.25972 D44 -2.59412 0.00000 0.00027 0.00033 0.00060 -2.59352 D45 1.70642 0.00000 0.00031 0.00031 0.00062 1.70704 D46 -0.46509 0.00000 -0.00027 -0.00029 -0.00056 -0.46564 D47 1.43397 0.00000 -0.00028 -0.00029 -0.00057 1.43340 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001119 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.311778D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,16) 1.4327 -DE/DX = 0.0 ! ! R15 R(10,19) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8415 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9007 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0473 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0512 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2309 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8286 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9403 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.04 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7143 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2077 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3056 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5402 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1295 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2975 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9597 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7409 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9089 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.876 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3217 -DE/DX = 0.0 ! ! A20 A(3,10,16) 108.9287 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.5679 -DE/DX = 0.0 ! ! A22 A(7,10,16) 102.8233 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.992 -DE/DX = 0.0 ! ! A24 A(16,10,19) 109.7405 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9039 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5072 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.407 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5855 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.757 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.2424 -DE/DX = 0.0 ! ! A31 A(11,15,16) 101.7803 -DE/DX = 0.0 ! ! A32 A(11,15,17) 103.2426 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5537 -DE/DX = 0.0 ! ! A34 A(10,16,15) 119.4173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7591 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.113 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5801 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6269 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4608 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7123 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0216 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7609 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8503 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.111 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8413 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3542 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9321 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8724 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8519 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 129.6399 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -108.4084 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.9061 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -48.1181 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 73.8337 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9752 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5255 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2278 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2715 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2131 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.5988 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 162.5354 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9676 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2205 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -19.284 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2456 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6667 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.746 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1664 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 63.2164 -DE/DX = 0.0 ! ! D38 D(7,10,16,15) -176.3 -DE/DX = 0.0 ! ! D39 D(19,10,16,15) -60.4332 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -23.8651 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -137.4627 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) 98.6783 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) -14.9193 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) -148.6319 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 97.7706 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6474 -DE/DX = 0.0 ! ! D47 D(17,15,16,10) 82.1606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.023822 -0.527783 1.255897 2 6 0 -4.635357 -0.491236 1.397154 3 6 0 -3.970478 0.736092 1.515039 4 6 0 -4.702050 1.939527 1.490927 5 6 0 -6.097464 1.893191 1.330004 6 6 0 -6.752678 0.666274 1.215962 7 1 0 -1.977314 -0.153786 1.313887 8 1 0 -6.538072 -1.483348 1.171403 9 1 0 -4.067645 -1.420989 1.413556 10 6 0 -2.472679 0.790630 1.617290 11 6 0 -4.016304 3.242431 1.673378 12 1 0 -6.672341 2.816923 1.302110 13 1 0 -7.835052 0.638188 1.096923 14 1 0 -3.845398 3.432228 2.756601 15 16 0 -2.400724 3.351299 0.796394 16 8 0 -1.975407 1.732618 0.659092 17 8 0 -1.530305 4.005533 1.776432 18 1 0 -4.632746 4.094711 1.331888 19 1 0 -2.125913 1.069864 2.630854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396111 0.000000 3 C 2.425027 1.400819 0.000000 4 C 2.808904 2.433485 1.408558 0.000000 5 C 2.423227 2.797813 2.428412 1.405426 0.000000 6 C 1.399500 2.419858 2.799100 2.429373 1.395577 7 H 4.064168 2.680671 2.192042 3.440565 4.600653 8 H 1.088438 2.157678 3.411237 3.897326 3.408857 9 H 2.156224 1.089498 2.161651 3.420748 3.887278 10 C 3.805185 2.523651 1.502275 2.511180 3.799636 11 C 4.291729 3.794707 2.511754 1.483609 2.503913 12 H 3.407311 3.886162 3.416908 2.165069 1.088367 13 H 2.159933 3.406433 3.888359 3.415322 2.156055 14 H 4.762282 4.226784 2.970904 2.136338 3.078249 15 S 5.327782 4.485485 3.133670 2.787755 4.009576 16 O 4.674961 3.544799 2.388728 2.858206 4.179385 17 O 6.404186 5.477785 4.088033 3.796032 5.051754 18 H 4.827869 4.586412 3.428187 2.162155 2.644256 19 H 4.431329 3.202554 2.181482 2.948258 4.259494 6 7 8 9 10 6 C 0.000000 7 H 4.846255 0.000000 8 H 2.160768 4.752741 0.000000 9 H 3.406628 2.446470 2.483050 0.000000 10 C 4.300572 1.108766 4.679445 2.734352 0.000000 11 C 3.785968 3.977563 5.379989 4.670934 2.897801 12 H 2.153872 5.555945 4.304352 4.975616 4.673581 13 H 1.089262 5.915013 2.487693 4.305092 5.389718 14 H 4.298412 4.293094 5.824623 5.040523 3.187542 15 S 5.130780 3.568291 6.374331 5.092567 2.689995 16 O 4.926411 1.996818 5.605606 3.859004 1.432747 17 O 6.223982 4.208764 7.454636 6.001408 3.353952 18 H 4.032583 5.010127 5.896674 5.545173 3.957814 19 H 4.855075 1.803830 5.302455 3.384742 1.107037 11 12 13 14 15 11 C 0.000000 12 H 2.715406 0.000000 13 H 4.658027 2.478081 0.000000 14 H 1.112925 3.238171 5.145729 0.000000 15 S 1.841481 4.334514 6.081382 2.436400 0.000000 16 O 2.733784 4.863166 5.977032 3.284065 1.679248 17 O 2.602525 5.298896 7.179873 2.578578 1.464966 18 H 1.105892 2.406984 4.717788 1.757444 2.412745 19 H 3.034862 5.048542 5.927356 2.924586 2.940359 16 17 18 19 16 O 0.000000 17 O 2.571518 0.000000 18 H 3.618507 3.135397 0.000000 19 H 2.085603 3.114954 4.137780 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 3.168719 0.455675 -0.086842 2 6 0 2.060365 1.284287 0.097765 3 6 0 0.779478 0.731286 0.223515 4 6 0 0.605334 -0.665178 0.163532 5 6 0 1.724855 -1.489876 -0.040844 6 6 0 2.997982 -0.931311 -0.162452 7 1 0 -0.233910 2.670753 0.094837 8 1 0 4.163445 0.888137 -0.177355 9 1 0 2.192895 2.364790 0.141960 10 6 0 -0.426445 1.614698 0.372396 11 6 0 -0.737654 -1.266283 0.353669 12 1 0 1.601469 -2.569784 -0.096686 13 1 0 3.861583 -1.577319 -0.315283 14 1 0 -0.969776 -1.339308 1.439666 15 16 0 -2.087382 -0.325061 -0.473004 16 8 0 -1.418354 1.211466 -0.579595 17 8 0 -3.157949 -0.325399 0.527002 18 1 0 -0.789794 -2.307203 -0.016149 19 1 0 -0.853186 1.582586 1.393371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254866 0.6885474 0.5672900 ********************************************************************** 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 -- -1.16074 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01078 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100452 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904329 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111176 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 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 0.845415 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020705 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611894 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 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 C 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 0.854122 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790854 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558826 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703539 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811368 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861615 Mulliken charges: 1 1 C -0.166717 2 C -0.125106 3 C -0.100452 4 C 0.095671 5 C -0.207546 6 C -0.111176 7 H 0.154585 8 H 0.150859 9 H 0.148907 10 C -0.020705 11 C -0.611894 12 H 0.153591 13 H 0.145878 14 H 0.209146 15 S 1.220310 16 O -0.558826 17 O -0.703539 18 H 0.188632 19 H 0.138385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015858 2 C 0.023801 3 C -0.100452 4 C 0.095671 5 C -0.053955 6 C 0.034702 10 C 0.272264 11 C -0.214117 15 S 1.220310 16 O -0.558826 17 O -0.703539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9715 Y= -0.9221 Z= -0.8317 Tot= 4.1611 N-N= 3.410981009845D+02 E-N=-6.104138563415D+02 KE=-3.436839849357D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|SJ1815|11-Dec-20 17|0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine| |SO2 Diels-Alder PM6 min||0,1|C,-6.0238222511,-0.5277829457,1.25589658 58|C,-4.6353569984,-0.4912362678,1.3971541838|C,-3.9704781259,0.736091 7349,1.5150391343|C,-4.702049917,1.9395269294,1.4909265419|C,-6.097463 8884,1.8931909239,1.3300040722|C,-6.7526784832,0.6662743696,1.21596232 77|H,-1.9773143524,-0.1537861471,1.3138872707|H,-6.5380718165,-1.48334 83269,1.1714033375|H,-4.067644807,-1.4209885022,1.4135563278|C,-2.4726 794915,0.7906300197,1.617289944|C,-4.0163042819,3.2424312188,1.6733783 249|H,-6.6723409317,2.8169229048,1.3021104358|H,-7.8350517216,0.638187 5558,1.0969233874|H,-3.8453981399,3.4322281055,2.756600992|S,-2.400724 4748,3.3512992317,0.7963939723|O,-1.9754065777,1.7326182562,0.65909205 96|O,-1.5303054449,4.0055326726,1.776432394|H,-4.6327464937,4.09471083 63,1.331888021|H,-2.1259134923,1.0698637704,2.6308539473||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=7.986e-009|RMSF=9.214e-006|D ipole=-1.4599826,-0.6821325,-0.2885741|PG=C01 [X(C8H8O2S1)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 14:48:03 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: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.chk" ----------------------- SO2 Diels-Alder PM6 min ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.0238222511,-0.5277829457,1.2558965858 C,0,-4.6353569984,-0.4912362678,1.3971541838 C,0,-3.9704781259,0.7360917349,1.5150391343 C,0,-4.702049917,1.9395269294,1.4909265419 C,0,-6.0974638884,1.8931909239,1.3300040722 C,0,-6.7526784832,0.6662743696,1.2159623277 H,0,-1.9773143524,-0.1537861471,1.3138872707 H,0,-6.5380718165,-1.4833483269,1.1714033375 H,0,-4.067644807,-1.4209885022,1.4135563278 C,0,-2.4726794915,0.7906300197,1.617289944 C,0,-4.0163042819,3.2424312188,1.6733783249 H,0,-6.6723409317,2.8169229048,1.3021104358 H,0,-7.8350517216,0.6381875558,1.0969233874 H,0,-3.8453981399,3.4322281055,2.756600992 S,0,-2.4007244748,3.3512992317,0.7963939723 O,0,-1.9754065777,1.7326182562,0.6590920596 O,0,-1.5303054449,4.0055326726,1.776432394 H,0,-4.6327464937,4.0947108363,1.331888021 H,0,-2.1259134923,1.0698637704,2.6308539473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1088 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.4327 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.107 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1129 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.8415 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9007 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0473 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0512 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2309 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8286 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9403 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.04 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.7143 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.2077 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3056 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.5402 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1295 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2975 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9597 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.7409 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2151 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9089 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.876 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 113.3217 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 108.9287 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.5679 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 102.8233 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 108.992 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 109.7405 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.9039 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 113.5072 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.407 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 108.5855 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.757 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.2424 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 101.7803 calculate D2E/DX2 analytically ! ! A32 A(11,15,17) 103.2426 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5537 calculate D2E/DX2 analytically ! ! A34 A(10,16,15) 119.4173 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.113 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.5801 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.5479 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6269 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4608 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7123 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0216 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7609 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8503 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.111 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8413 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.3542 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 176.9321 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8724 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 15.8519 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 129.6399 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -108.4084 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -161.9061 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -48.1181 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 73.8337 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.9752 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.5255 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.2278 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.2715 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -81.2131 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 40.5988 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 162.5354 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 96.9676 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -141.2205 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -19.284 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.2456 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.6667 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.746 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1664 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 63.2164 calculate D2E/DX2 analytically ! ! D38 D(7,10,16,15) -176.3 calculate D2E/DX2 analytically ! ! D39 D(19,10,16,15) -60.4332 calculate D2E/DX2 analytically ! ! D40 D(4,11,15,16) -23.8651 calculate D2E/DX2 analytically ! ! D41 D(4,11,15,17) -137.4627 calculate D2E/DX2 analytically ! ! D42 D(14,11,15,16) 98.6783 calculate D2E/DX2 analytically ! ! D43 D(14,11,15,17) -14.9193 calculate D2E/DX2 analytically ! ! D44 D(18,11,15,16) -148.6319 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) 97.7706 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -26.6474 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,10) 82.1606 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 -6.023822 -0.527783 1.255897 2 6 0 -4.635357 -0.491236 1.397154 3 6 0 -3.970478 0.736092 1.515039 4 6 0 -4.702050 1.939527 1.490927 5 6 0 -6.097464 1.893191 1.330004 6 6 0 -6.752678 0.666274 1.215962 7 1 0 -1.977314 -0.153786 1.313887 8 1 0 -6.538072 -1.483348 1.171403 9 1 0 -4.067645 -1.420989 1.413556 10 6 0 -2.472679 0.790630 1.617290 11 6 0 -4.016304 3.242431 1.673378 12 1 0 -6.672341 2.816923 1.302110 13 1 0 -7.835052 0.638188 1.096923 14 1 0 -3.845398 3.432228 2.756601 15 16 0 -2.400724 3.351299 0.796394 16 8 0 -1.975407 1.732618 0.659092 17 8 0 -1.530305 4.005533 1.776432 18 1 0 -4.632746 4.094711 1.331888 19 1 0 -2.125913 1.069864 2.630854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396111 0.000000 3 C 2.425027 1.400819 0.000000 4 C 2.808904 2.433485 1.408558 0.000000 5 C 2.423227 2.797813 2.428412 1.405426 0.000000 6 C 1.399500 2.419858 2.799100 2.429373 1.395577 7 H 4.064168 2.680671 2.192042 3.440565 4.600653 8 H 1.088438 2.157678 3.411237 3.897326 3.408857 9 H 2.156224 1.089498 2.161651 3.420748 3.887278 10 C 3.805185 2.523651 1.502275 2.511180 3.799636 11 C 4.291729 3.794707 2.511754 1.483609 2.503913 12 H 3.407311 3.886162 3.416908 2.165069 1.088367 13 H 2.159933 3.406433 3.888359 3.415322 2.156055 14 H 4.762282 4.226784 2.970904 2.136338 3.078249 15 S 5.327782 4.485485 3.133670 2.787755 4.009576 16 O 4.674961 3.544799 2.388728 2.858206 4.179385 17 O 6.404186 5.477785 4.088033 3.796032 5.051754 18 H 4.827869 4.586412 3.428187 2.162155 2.644256 19 H 4.431329 3.202554 2.181482 2.948258 4.259494 6 7 8 9 10 6 C 0.000000 7 H 4.846255 0.000000 8 H 2.160768 4.752741 0.000000 9 H 3.406628 2.446470 2.483050 0.000000 10 C 4.300572 1.108766 4.679445 2.734352 0.000000 11 C 3.785968 3.977563 5.379989 4.670934 2.897801 12 H 2.153872 5.555945 4.304352 4.975616 4.673581 13 H 1.089262 5.915013 2.487693 4.305092 5.389718 14 H 4.298412 4.293094 5.824623 5.040523 3.187542 15 S 5.130780 3.568291 6.374331 5.092567 2.689995 16 O 4.926411 1.996818 5.605606 3.859004 1.432747 17 O 6.223982 4.208764 7.454636 6.001408 3.353952 18 H 4.032583 5.010127 5.896674 5.545173 3.957814 19 H 4.855075 1.803830 5.302455 3.384742 1.107037 11 12 13 14 15 11 C 0.000000 12 H 2.715406 0.000000 13 H 4.658027 2.478081 0.000000 14 H 1.112925 3.238171 5.145729 0.000000 15 S 1.841481 4.334514 6.081382 2.436400 0.000000 16 O 2.733784 4.863166 5.977032 3.284065 1.679248 17 O 2.602525 5.298896 7.179873 2.578578 1.464966 18 H 1.105892 2.406984 4.717788 1.757444 2.412745 19 H 3.034862 5.048542 5.927356 2.924586 2.940359 16 17 18 19 16 O 0.000000 17 O 2.571518 0.000000 18 H 3.618507 3.135397 0.000000 19 H 2.085603 3.114954 4.137780 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 3.168719 0.455675 -0.086842 2 6 0 2.060365 1.284287 0.097765 3 6 0 0.779478 0.731286 0.223515 4 6 0 0.605334 -0.665178 0.163532 5 6 0 1.724855 -1.489876 -0.040844 6 6 0 2.997982 -0.931311 -0.162452 7 1 0 -0.233910 2.670753 0.094837 8 1 0 4.163445 0.888137 -0.177355 9 1 0 2.192895 2.364790 0.141960 10 6 0 -0.426445 1.614698 0.372396 11 6 0 -0.737654 -1.266283 0.353669 12 1 0 1.601469 -2.569784 -0.096686 13 1 0 3.861583 -1.577319 -0.315283 14 1 0 -0.969776 -1.339308 1.439666 15 16 0 -2.087382 -0.325061 -0.473004 16 8 0 -1.418354 1.211466 -0.579595 17 8 0 -3.157949 -0.325399 0.527002 18 1 0 -0.789794 -2.307203 -0.016149 19 1 0 -0.853186 1.582586 1.393371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254866 0.6885474 0.5672900 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 341.0981009845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\SO2 Diels-Alder PM6 min.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) = -0.789677903440E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16074 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36566 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01078 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17635 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20469 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166717 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125106 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100452 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904329 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207546 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111176 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 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 0.845415 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851093 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.020705 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611894 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846409 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 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 O 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 C 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 0.854122 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.790854 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779690 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558826 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703539 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811368 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.861615 Mulliken charges: 1 1 C -0.166717 2 C -0.125106 3 C -0.100452 4 C 0.095671 5 C -0.207546 6 C -0.111176 7 H 0.154585 8 H 0.150859 9 H 0.148907 10 C -0.020705 11 C -0.611894 12 H 0.153591 13 H 0.145878 14 H 0.209146 15 S 1.220310 16 O -0.558826 17 O -0.703539 18 H 0.188632 19 H 0.138385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015858 2 C 0.023801 3 C -0.100452 4 C 0.095671 5 C -0.053956 6 C 0.034702 10 C 0.272264 11 C -0.214117 15 S 1.220310 16 O -0.558826 17 O -0.703539 APT charges: 1 1 C -0.263715 2 C -0.105683 3 C -0.146013 4 C 0.210291 5 C -0.271578 6 C -0.104402 7 H 0.129588 8 H 0.194150 9 H 0.173439 10 C 0.101583 11 C -0.820885 12 H 0.180916 13 H 0.181979 14 H 0.207780 15 S 1.587654 16 O -0.760392 17 O -0.817152 18 H 0.214056 19 H 0.108359 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069565 2 C 0.067756 3 C -0.146013 4 C 0.210291 5 C -0.090662 6 C 0.077577 10 C 0.339530 11 C -0.399049 15 S 1.587654 16 O -0.760392 17 O -0.817152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9715 Y= -0.9221 Z= -0.8317 Tot= 4.1611 N-N= 3.410981009845D+02 E-N=-6.104138563367D+02 KE=-3.436839849460D+01 Exact polarizability: 142.022 3.487 102.858 -8.198 -0.303 38.572 Approx polarizability: 106.394 5.829 95.497 -10.280 -0.278 30.849 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8138 -0.2984 -0.0478 1.2658 1.5769 1.9558 Low frequencies --- 46.2092 115.7161 147.1197 Diagonal vibrational polarizability: 36.7366098 35.3627590 54.0759453 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.2092 115.7161 147.1197 Red. masses -- 5.4278 4.9241 3.6111 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5058 3.4698 5.3349 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.19 -0.04 0.03 0.03 0.07 -0.06 0.17 2 6 -0.01 0.00 0.10 -0.02 0.01 0.20 0.09 -0.01 0.10 3 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 0.04 0.05 -0.08 4 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 0.06 -0.09 5 6 0.03 0.01 -0.05 -0.04 0.02 -0.16 -0.04 0.02 -0.16 6 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 -0.04 -0.03 7 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 0.09 0.04 -0.39 8 1 0.02 0.04 0.32 -0.04 0.04 0.06 0.11 -0.11 0.36 9 1 -0.03 0.00 0.16 -0.02 0.00 0.36 0.15 -0.02 0.19 10 6 -0.02 -0.01 -0.14 -0.06 -0.03 -0.01 0.07 0.10 -0.16 11 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 0.01 0.09 0.09 12 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 -0.10 0.03 -0.28 13 1 0.06 0.04 0.17 -0.08 0.07 -0.42 -0.03 -0.07 -0.05 14 1 0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 0.26 0.12 15 16 -0.09 0.01 0.04 0.04 -0.08 0.01 -0.02 -0.02 0.05 16 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 -0.08 0.01 0.04 17 8 0.14 0.12 0.29 0.03 0.20 0.00 -0.09 -0.17 -0.02 18 1 0.05 -0.01 -0.49 -0.02 -0.05 0.36 -0.03 0.03 0.27 19 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 0.17 0.32 -0.11 4 5 6 A A A Frequencies -- 236.7029 270.8182 296.4706 Red. masses -- 3.9010 4.8800 5.1633 Frc consts -- 0.1288 0.2109 0.2674 IR Inten -- 13.4733 3.1927 19.9423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 2 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 3 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 4 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 5 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 6 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 7 1 0.11 0.06 -0.31 -0.12 0.06 0.30 -0.19 -0.02 0.46 8 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 9 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 10 6 0.02 0.13 -0.09 -0.09 0.00 0.08 -0.02 -0.12 0.13 11 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 12 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 13 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 14 1 -0.15 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 15 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 16 8 0.04 0.02 -0.07 -0.03 0.10 -0.04 0.21 -0.13 -0.16 17 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 18 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 19 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 7 8 9 A A A Frequencies -- 341.1076 351.3892 431.0932 Red. masses -- 3.8785 4.5252 3.4635 Frc consts -- 0.2659 0.3292 0.3792 IR Inten -- 7.6029 13.1042 39.4528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 2 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 3 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 4 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 5 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 6 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 7 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 8 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 9 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 10 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 11 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 12 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 13 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 14 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.03 0.10 -0.15 17 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 18 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 19 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 10 11 12 A A A Frequencies -- 445.6585 468.6264 558.3065 Red. masses -- 3.0377 3.5953 4.0357 Frc consts -- 0.3555 0.4652 0.7412 IR Inten -- 9.8865 0.2465 5.8661 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 2 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 3 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 4 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 5 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 6 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 7 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 8 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 9 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 10 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 13 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 14 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.06 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 13 14 15 A A A Frequencies -- 578.4929 643.3395 692.1659 Red. masses -- 5.4961 7.7113 4.5206 Frc consts -- 1.0837 1.8804 1.2760 IR Inten -- 5.6283 72.2295 23.6570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 2 6 0.05 0.28 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 3 6 0.18 -0.03 0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 4 6 0.14 -0.02 0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 5 6 -0.08 -0.25 -0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 6 6 -0.22 0.02 0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 7 1 0.09 -0.17 -0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 8 1 -0.09 -0.15 -0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 9 1 0.01 0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 10 6 0.09 -0.19 -0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 11 6 0.09 0.11 -0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 12 1 -0.11 -0.22 -0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 13 1 -0.11 0.15 0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 14 1 0.04 -0.10 -0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 15 16 0.02 0.00 0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 -0.09 0.02 -0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 17 8 -0.01 0.01 -0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 18 1 0.11 0.16 -0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 19 1 0.15 -0.26 -0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 16 17 18 A A A Frequencies -- 742.8361 798.4124 830.9971 Red. masses -- 4.7993 1.2224 5.2350 Frc consts -- 1.5603 0.4591 2.1299 IR Inten -- 26.7310 50.0210 8.1551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 2 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 3 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 4 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 5 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 6 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 7 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 8 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 9 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 0.02 0.14 -0.22 10 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 11 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 12 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 13 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 14 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 16 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 18 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 19 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 19 20 21 A A A Frequencies -- 862.7617 881.2879 902.3427 Red. masses -- 1.7946 2.9473 1.4702 Frc consts -- 0.7870 1.3487 0.7053 IR Inten -- 82.7928 5.0284 11.7086 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 2 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 3 6 -0.03 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 4 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 5 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 6 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 7 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 8 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 9 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 10 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 12 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 13 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 14 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 16 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 18 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 19 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 22 23 24 A A A Frequencies -- 949.1262 971.5994 984.8581 Red. masses -- 1.5611 1.7185 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7926 6.7456 0.6982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.15 2 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 0.02 0.00 0.10 3 6 0.01 0.01 0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.11 -0.02 0.00 -0.08 -0.01 0.01 -0.08 6 6 -0.01 0.02 -0.05 0.01 0.01 0.09 0.02 -0.02 0.14 7 1 -0.20 0.16 0.24 -0.24 0.21 0.33 0.07 -0.06 -0.10 8 1 0.03 0.02 0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 9 1 -0.08 -0.01 -0.37 0.01 -0.06 0.40 -0.04 0.03 -0.40 10 6 0.05 0.06 -0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 11 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 12 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 13 1 0.03 0.00 0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 14 1 0.17 -0.11 0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 15 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 17 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 -0.08 0.05 -0.08 0.01 0.01 -0.02 0.04 -0.01 0.02 19 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 25 26 27 A A A Frequencies -- 1048.1742 1067.9880 1084.6957 Red. masses -- 1.8439 6.4803 2.4113 Frc consts -- 1.1936 4.3549 1.6715 IR Inten -- 78.9619 151.2829 78.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 2 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 3 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 4 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 5 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 6 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 7 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 8 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 9 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 10 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.13 11 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 12 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.12 0.05 0.07 13 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 14 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 17 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 19 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 28 29 30 A A A Frequencies -- 1104.0361 1131.4200 1150.4719 Red. masses -- 2.5085 1.3014 1.4232 Frc consts -- 1.8015 0.9815 1.1099 IR Inten -- 7.1464 20.6225 8.3840 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 2 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 3 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 4 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 6 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 7 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 8 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 9 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 10 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 11 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 12 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 13 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 14 1 0.50 -0.02 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.33 -0.01 0.03 0.00 0.01 -0.01 -0.03 -0.01 0.03 19 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 31 32 33 A A A Frequencies -- 1156.8445 1199.9494 1236.7751 Red. masses -- 1.4210 1.1321 1.2293 Frc consts -- 1.1204 0.9604 1.1079 IR Inten -- 9.1149 54.9011 25.8132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 8 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 9 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 10 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 11 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 12 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 13 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 14 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.05 0.10 -0.35 0.19 -0.56 0.26 0.07 -0.26 19 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 34 35 36 A A A Frequencies -- 1245.9224 1265.1604 1268.5773 Red. masses -- 1.2915 1.2149 1.1298 Frc consts -- 1.1812 1.1457 1.0712 IR Inten -- 29.8955 18.1616 26.2346 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 2 6 -0.01 0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 3 6 0.08 -0.02 -0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 4 6 -0.06 -0.05 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 5 6 -0.08 0.01 0.01 0.02 0.02 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 7 1 -0.27 0.05 -0.05 -0.39 -0.03 -0.47 -0.45 0.17 0.48 8 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 9 1 -0.28 0.04 0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 10 6 0.01 0.01 0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 11 6 -0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 12 1 -0.07 0.01 0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 13 1 0.34 0.42 -0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 14 1 0.31 0.27 0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 15 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.45 0.04 -0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 19 1 -0.27 0.11 -0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 37 38 39 A A A Frequencies -- 1272.8637 1294.1292 1354.1012 Red. masses -- 1.8490 1.5698 4.1434 Frc consts -- 1.7650 1.5490 4.4762 IR Inten -- 24.5292 39.5957 5.3316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 -0.05 0.00 -0.16 -0.09 0.01 2 6 0.02 0.04 0.00 0.06 -0.01 -0.01 0.08 -0.15 -0.02 3 6 0.05 -0.16 -0.01 0.09 -0.03 0.00 0.20 -0.03 -0.02 4 6 -0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 0.04 -0.04 5 6 0.00 0.06 0.00 -0.05 0.03 0.01 0.14 0.09 -0.01 6 6 0.00 0.02 0.00 -0.02 -0.03 0.00 -0.12 0.15 0.02 7 1 -0.04 0.03 -0.08 0.40 -0.02 0.16 0.07 0.03 0.07 8 1 -0.05 0.08 0.01 -0.17 0.33 0.04 -0.23 0.09 0.03 9 1 0.63 -0.05 -0.08 -0.39 0.04 0.05 -0.47 -0.08 0.05 10 6 -0.09 0.09 0.00 -0.12 0.05 -0.02 -0.09 0.06 0.02 11 6 0.09 0.06 -0.01 0.10 0.02 -0.01 -0.20 -0.07 0.03 12 1 -0.65 0.12 0.09 0.34 -0.01 -0.04 -0.44 0.15 0.07 13 1 0.01 0.04 0.00 0.21 0.28 -0.01 -0.34 -0.17 0.03 14 1 -0.05 -0.14 -0.04 -0.19 -0.09 -0.07 0.05 0.03 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.07 0.00 0.10 -0.30 0.01 0.08 0.16 -0.05 -0.03 19 1 0.00 -0.14 0.02 0.27 -0.01 0.13 -0.01 0.09 0.03 40 41 42 A A A Frequencies -- 1490.1840 1532.3118 1638.7830 Red. masses -- 4.9343 5.0435 10.4082 Frc consts -- 6.4559 6.9771 16.4691 IR Inten -- 14.7255 38.8779 4.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.03 0.06 0.18 0.01 -0.16 0.45 0.05 2 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 0.15 -0.21 -0.03 3 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 4 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 5 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 6 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 7 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 8 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 9 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 10 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 11 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 12 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.03 0.08 0.00 13 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 14 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 19 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 43 44 45 A A A Frequencies -- 1649.9134 2652.9882 2655.3462 Red. masses -- 10.9566 1.0843 1.0856 Frc consts -- 17.5731 4.4963 4.5100 IR Inten -- 16.7849 67.0071 88.4443 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 -0.02 0.01 0.04 0.23 -0.04 0.09 0.52 -0.10 8 1 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.03 0.00 0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 11 6 0.03 0.01 -0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 12 1 -0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.02 0.03 -0.16 -0.08 0.71 0.07 0.03 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 19 1 -0.02 0.07 -0.02 0.13 -0.01 -0.31 0.28 -0.01 -0.68 46 47 48 A A A Frequencies -- 2719.9771 2734.2856 2747.4224 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.4985 89.7772 13.9662 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 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 9 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 10 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 14 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 19 1 -0.22 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 49 50 51 A A A Frequencies -- 2752.0950 2757.7818 2766.7511 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7478 213.2771 135.8679 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 7 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 8 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 9 1 0.09 0.70 0.03 0.04 0.31 0.01 0.04 0.35 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 13 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 14 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 15 16 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.073892621.084933181.33800 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00941 Z 0.00617 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42549 0.68855 0.56729 Zero-point vibrational energy 356046.9 (Joules/Mol) 85.09724 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.48 166.49 211.67 340.56 389.65 (Kelvin) 426.55 490.78 505.57 620.25 641.20 674.25 803.28 832.32 925.62 995.87 1068.77 1148.74 1195.62 1241.32 1267.98 1298.27 1365.58 1397.91 1416.99 1508.09 1536.59 1560.63 1588.46 1627.86 1655.27 1664.44 1726.46 1779.44 1792.60 1820.28 1825.20 1831.36 1861.96 1948.25 2144.04 2204.65 2357.84 2373.85 3817.05 3820.45 3913.44 3934.02 3952.92 3959.65 3967.83 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.542 95.806 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.334 Vibration 1 0.595 1.979 4.973 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.403 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643522D-46 -46.191437 -106.359714 Total V=0 0.153179D+17 16.185200 37.267801 Vib (Bot) 0.843042D-60 -60.074151 -138.325844 Vib (Bot) 1 0.447522D+01 0.650814 1.498555 Vib (Bot) 2 0.176775D+01 0.247420 0.569705 Vib (Bot) 3 0.137939D+01 0.139688 0.321644 Vib (Bot) 4 0.829621D+00 -0.081120 -0.186786 Vib (Bot) 5 0.713323D+00 -0.146714 -0.337821 Vib (Bot) 6 0.642738D+00 -0.191966 -0.442018 Vib (Bot) 7 0.543978D+00 -0.264419 -0.608847 Vib (Bot) 8 0.524584D+00 -0.280185 -0.645150 Vib (Bot) 9 0.403834D+00 -0.393797 -0.906752 Vib (Bot) 10 0.386148D+00 -0.413246 -0.951535 Vib (Bot) 11 0.360349D+00 -0.443276 -1.020681 Vib (Bot) 12 0.278841D+00 -0.554644 -1.277114 Vib (Bot) 13 0.263810D+00 -0.578709 -1.332527 Vib (V=0) 0.200672D+03 2.302486 5.301670 Vib (V=0) 1 0.500306D+01 0.699236 1.610050 Vib (V=0) 2 0.233710D+01 0.368677 0.848910 Vib (V=0) 3 0.196722D+01 0.293852 0.676620 Vib (V=0) 4 0.146864D+01 0.166917 0.384340 Vib (V=0) 5 0.137111D+01 0.137072 0.315619 Vib (V=0) 6 0.131432D+01 0.118700 0.273317 Vib (V=0) 7 0.123886D+01 0.093022 0.214190 Vib (V=0) 8 0.122470D+01 0.088029 0.202695 Vib (V=0) 9 0.114271D+01 0.057938 0.133407 Vib (V=0) 10 0.113175D+01 0.053751 0.123767 Vib (V=0) 11 0.111632D+01 0.047789 0.110039 Vib (V=0) 12 0.107250D+01 0.030396 0.069989 Vib (V=0) 13 0.106533D+01 0.027483 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891661D+06 5.950200 13.700842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003790 -0.000004456 0.000000287 2 6 -0.000002809 -0.000002838 -0.000008513 3 6 -0.000001397 0.000004211 -0.000001522 4 6 0.000010010 0.000008740 0.000028334 5 6 -0.000001518 0.000000440 -0.000005520 6 6 -0.000002207 0.000004374 -0.000000677 7 1 0.000001136 -0.000001211 0.000003070 8 1 -0.000000084 -0.000000186 0.000000034 9 1 0.000000285 -0.000000538 -0.000000743 10 6 -0.000002728 -0.000001938 0.000003198 11 6 0.000006556 -0.000005216 -0.000026797 12 1 -0.000000088 0.000000336 0.000000176 13 1 -0.000000207 -0.000000063 0.000000226 14 1 -0.000000658 0.000000291 -0.000002849 15 16 0.000006468 -0.000030098 0.000017299 16 8 -0.000008543 0.000034024 -0.000003523 17 8 -0.000009484 -0.000009524 -0.000008633 18 1 -0.000004206 0.000001322 0.000004642 19 1 0.000005683 0.000002330 0.000001511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034024 RMS 0.000009214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033844 RMS 0.000004792 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01822 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04166 0.04468 Eigenvalues --- 0.06088 0.07069 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11838 Eigenvalues --- 0.14164 0.14526 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19369 0.21229 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33878 0.38440 0.40294 Eigenvalues --- 0.48159 0.49194 0.52695 0.53119 0.53610 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 73.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025483 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63827 0.00000 0.00000 -0.00002 -0.00002 2.63825 R2 2.64467 0.00001 0.00000 0.00002 0.00002 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64716 0.00000 0.00000 0.00002 0.00002 2.64719 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66179 0.00000 0.00000 -0.00001 -0.00001 2.66178 R7 2.83889 0.00000 0.00000 -0.00001 -0.00001 2.83888 R8 2.65587 0.00000 0.00000 0.00003 0.00003 2.65590 R9 2.80361 -0.00001 0.00000 -0.00003 -0.00003 2.80359 R10 2.63726 0.00000 0.00000 -0.00002 -0.00002 2.63724 R11 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.09526 0.00000 0.00000 -0.00001 -0.00001 2.09525 R14 2.70750 0.00000 0.00000 0.00005 0.00005 2.70755 R15 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R16 2.10312 0.00000 0.00000 0.00001 0.00001 2.10314 R17 3.47989 -0.00001 0.00000 -0.00005 -0.00005 3.47985 R18 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 R19 3.17332 -0.00003 0.00000 -0.00018 -0.00018 3.17314 R20 2.76838 -0.00002 0.00000 -0.00001 -0.00001 2.76838 A1 2.09266 0.00000 0.00000 -0.00001 -0.00001 2.09265 A2 2.09522 0.00000 0.00000 0.00001 0.00001 2.09523 A3 2.09529 0.00000 0.00000 0.00000 0.00000 2.09528 A4 2.09843 0.00000 0.00000 0.00001 0.00001 2.09843 A5 2.09140 0.00000 0.00000 0.00000 0.00000 2.09141 A6 2.09335 0.00000 0.00000 -0.00001 -0.00001 2.09334 A7 2.09509 0.00000 0.00000 0.00001 0.00001 2.09510 A8 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A9 2.08057 0.00000 0.00000 0.00001 0.00001 2.08057 A10 2.08228 0.00000 0.00000 -0.00002 -0.00002 2.08226 A11 2.10382 0.00000 0.00000 0.00008 0.00008 2.10391 A12 2.09666 0.00000 0.00000 -0.00005 -0.00005 2.09660 A13 2.09959 0.00000 0.00000 0.00002 0.00002 2.09960 A14 2.09369 0.00000 0.00000 -0.00001 -0.00001 2.09368 A15 2.08987 0.00000 0.00000 0.00000 0.00000 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09281 0.00000 0.00000 -0.00001 -0.00001 2.09280 A18 2.09223 0.00000 0.00000 0.00001 0.00001 2.09224 A19 1.97784 0.00000 0.00000 0.00004 0.00004 1.97787 A20 1.90116 0.00000 0.00000 -0.00011 -0.00011 1.90105 A21 1.96468 0.00001 0.00000 0.00008 0.00008 1.96476 A22 1.79460 0.00000 0.00000 0.00005 0.00005 1.79466 A23 1.90227 0.00000 0.00000 -0.00003 -0.00003 1.90223 A24 1.91533 0.00000 0.00000 -0.00003 -0.00003 1.91530 A25 1.91818 0.00000 0.00000 -0.00002 -0.00002 1.91816 A26 1.98108 0.00000 0.00000 0.00010 0.00010 1.98117 A27 1.96187 0.00000 0.00000 -0.00003 -0.00003 1.96184 A28 1.89517 0.00000 0.00000 -0.00006 -0.00006 1.89511 A29 1.82836 0.00000 0.00000 -0.00006 -0.00006 1.82830 A30 1.87173 0.00001 0.00000 0.00007 0.00007 1.87180 A31 1.77640 0.00001 0.00000 0.00006 0.00006 1.77646 A32 1.80192 0.00000 0.00000 -0.00004 -0.00004 1.80188 A33 1.91207 0.00000 0.00000 -0.00003 -0.00003 1.91205 A34 2.08422 0.00000 0.00000 -0.00009 -0.00009 2.08414 D1 0.01325 0.00000 0.00000 0.00004 0.00004 0.01328 D2 -3.12611 0.00000 0.00000 0.00002 0.00002 -3.12609 D3 -3.13426 0.00000 0.00000 0.00003 0.00003 -3.13424 D4 0.00956 0.00000 0.00000 0.00001 0.00001 0.00957 D5 -0.01094 0.00000 0.00000 0.00007 0.00007 -0.01087 D6 3.13218 0.00000 0.00000 0.00003 0.00003 3.13221 D7 3.13657 0.00000 0.00000 0.00008 0.00008 3.13665 D8 -0.00349 0.00000 0.00000 0.00004 0.00004 -0.00345 D9 -0.00038 0.00000 0.00000 -0.00013 -0.00013 -0.00051 D10 -3.10251 0.00000 0.00000 -0.00001 -0.00001 -3.10252 D11 3.13898 0.00000 0.00000 -0.00012 -0.00012 3.13886 D12 0.03684 0.00000 0.00000 0.00001 0.00001 0.03685 D13 -0.01468 0.00000 0.00000 0.00012 0.00012 -0.01456 D14 3.09541 0.00001 0.00000 0.00046 0.00046 3.09587 D15 3.08805 0.00000 0.00000 0.00000 0.00000 3.08805 D16 -0.08504 0.00000 0.00000 0.00033 0.00033 -0.08471 D17 0.27667 0.00000 0.00000 -0.00030 -0.00030 0.27637 D18 2.26264 0.00000 0.00000 -0.00028 -0.00028 2.26237 D19 -1.89208 0.00000 0.00000 -0.00034 -0.00034 -1.89243 D20 -2.82579 0.00000 0.00000 -0.00017 -0.00017 -2.82597 D21 -0.83982 0.00000 0.00000 -0.00015 -0.00015 -0.83997 D22 1.28864 0.00000 0.00000 -0.00022 -0.00022 1.28842 D23 0.01702 0.00000 0.00000 -0.00002 -0.00002 0.01700 D24 -3.13331 0.00000 0.00000 -0.00002 -0.00002 -3.13333 D25 -3.09321 0.00000 0.00000 -0.00036 -0.00036 -3.09356 D26 0.03964 0.00000 0.00000 -0.00035 -0.00035 0.03930 D27 -1.41744 0.00000 0.00000 -0.00056 -0.00056 -1.41800 D28 0.70858 -0.00001 0.00000 -0.00059 -0.00059 0.70799 D29 2.83678 0.00000 0.00000 -0.00046 -0.00046 2.83632 D30 1.69240 0.00000 0.00000 -0.00023 -0.00023 1.69218 D31 -2.46476 0.00000 0.00000 -0.00026 -0.00026 -2.46502 D32 -0.33657 0.00001 0.00000 -0.00012 -0.00012 -0.33669 D33 -0.00429 0.00000 0.00000 -0.00007 -0.00007 -0.00436 D34 3.13578 0.00000 0.00000 -0.00004 -0.00004 3.13574 D35 -3.13716 0.00000 0.00000 -0.00008 -0.00008 -3.13724 D36 0.00290 0.00000 0.00000 -0.00004 -0.00004 0.00286 D37 1.10334 0.00000 0.00000 0.00036 0.00036 1.10369 D38 -3.07702 0.00000 0.00000 0.00038 0.00038 -3.07664 D39 -1.05476 0.00000 0.00000 0.00035 0.00035 -1.05440 D40 -0.41653 0.00000 0.00000 0.00065 0.00065 -0.41587 D41 -2.39918 0.00000 0.00000 0.00067 0.00067 -2.39850 D42 1.72226 0.00000 0.00000 0.00064 0.00064 1.72290 D43 -0.26039 0.00000 0.00000 0.00066 0.00066 -0.25973 D44 -2.59412 0.00000 0.00000 0.00057 0.00057 -2.59354 D45 1.70642 0.00000 0.00000 0.00059 0.00059 1.70701 D46 -0.46509 0.00000 0.00000 -0.00058 -0.00058 -0.46567 D47 1.43397 0.00000 0.00000 -0.00062 -0.00062 1.43336 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.598352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1088 -DE/DX = 0.0 ! ! R14 R(10,16) 1.4327 -DE/DX = 0.0 ! ! R15 R(10,19) 1.107 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1129 -DE/DX = 0.0 ! ! R17 R(11,15) 1.8415 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1059 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9007 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0473 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0512 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2309 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8286 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9403 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.04 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.7143 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.2077 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3056 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.5402 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1295 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2975 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9597 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.7409 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9089 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.876 -DE/DX = 0.0 ! ! A19 A(3,10,7) 113.3217 -DE/DX = 0.0 ! ! A20 A(3,10,16) 108.9287 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.5679 -DE/DX = 0.0 ! ! A22 A(7,10,16) 102.8233 -DE/DX = 0.0 ! ! A23 A(7,10,19) 108.992 -DE/DX = 0.0 ! ! A24 A(16,10,19) 109.7405 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.9039 -DE/DX = 0.0 ! ! A26 A(4,11,15) 113.5072 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.407 -DE/DX = 0.0 ! ! A28 A(14,11,15) 108.5855 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.757 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.2424 -DE/DX = 0.0 ! ! A31 A(11,15,16) 101.7803 -DE/DX = 0.0 ! ! A32 A(11,15,17) 103.2426 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5537 -DE/DX = 0.0 ! ! A34 A(10,16,15) 119.4173 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7591 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.113 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.5801 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.5479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6269 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4608 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7123 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0216 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.7609 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8503 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.111 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8413 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 177.3542 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 176.9321 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8724 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 15.8519 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 129.6399 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -108.4084 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -161.9061 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -48.1181 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 73.8337 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.9752 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.5255 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.2278 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.2715 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -81.2131 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 40.5988 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 162.5354 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 96.9676 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -141.2205 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -19.284 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.2456 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.6667 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.746 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1664 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 63.2164 -DE/DX = 0.0 ! ! D38 D(7,10,16,15) -176.3 -DE/DX = 0.0 ! ! D39 D(19,10,16,15) -60.4332 -DE/DX = 0.0 ! ! D40 D(4,11,15,16) -23.8651 -DE/DX = 0.0 ! ! D41 D(4,11,15,17) -137.4627 -DE/DX = 0.0 ! ! D42 D(14,11,15,16) 98.6783 -DE/DX = 0.0 ! ! D43 D(14,11,15,17) -14.9193 -DE/DX = 0.0 ! ! D44 D(18,11,15,16) -148.6319 -DE/DX = 0.0 ! ! D45 D(18,11,15,17) 97.7706 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6474 -DE/DX = 0.0 ! ! D47 D(17,15,16,10) 82.1606 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C8H8O2S1|SJ1815|11-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||S O2 Diels-Alder PM6 min||0,1|C,-6.0238222511,-0.5277829457,1.2558965858 |C,-4.6353569984,-0.4912362678,1.3971541838|C,-3.9704781259,0.73609173 49,1.5150391343|C,-4.702049917,1.9395269294,1.4909265419|C,-6.09746388 84,1.8931909239,1.3300040722|C,-6.7526784832,0.6662743696,1.2159623277 |H,-1.9773143524,-0.1537861471,1.3138872707|H,-6.5380718165,-1.4833483 269,1.1714033375|H,-4.067644807,-1.4209885022,1.4135563278|C,-2.472679 4915,0.7906300197,1.617289944|C,-4.0163042819,3.2424312188,1.673378324 9|H,-6.6723409317,2.8169229048,1.3021104358|H,-7.8350517216,0.63818755 58,1.0969233874|H,-3.8453981399,3.4322281055,2.756600992|S,-2.40072447 48,3.3512992317,0.7963939723|O,-1.9754065777,1.7326182562,0.6590920596 |O,-1.5303054449,4.0055326726,1.776432394|H,-4.6327464937,4.0947108363 ,1.331888021|H,-2.1259134923,1.0698637704,2.6308539473||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0789678|RMSD=1.407e-009|RMSF=9.214e-006|Zer oPoint=0.1356111|Thermal=0.1449998|Dipole=-1.4599826,-0.6821325,-0.288 5741|DipoleDeriv=-0.3174834,-0.0420354,-0.0207417,-0.0244228,-0.282892 7,0.0061736,-0.0124327,-0.0127639,-0.1907685,-0.0519757,0.0496719,0.02 4143,0.1166373,-0.148789,0.0131667,0.0265233,0.0082823,-0.1162845,-0.0 497541,0.0081909,0.031121,-0.1845142,-0.2620432,0.0013817,-0.0320866,0 .0179924,-0.1262419,0.0459041,0.1877643,0.0059284,0.4244194,0.4525153, 0.0198688,0.0813071,0.0841896,0.1324548,-0.2415526,-0.0919806,0.017185 3,0.0480347,-0.3416186,0.0192834,-0.0054601,-0.0203378,-0.2315624,-0.1 995071,-0.0117284,-0.0072683,-0.0986002,-0.0086833,-0.0189842,-0.02053 26,0.0008861,-0.1050154,0.1511813,-0.1382516,0.0124151,-0.07676,0.1240 796,0.0379903,-0.010014,0.1217102,0.1135026,0.1475115,0.1014813,0.0004 265,0.1217453,0.2759989,0.0124471,0.0015425,0.0159785,0.1589392,0.1166 878,-0.0919954,-0.0028677,-0.0734453,0.2561079,-0.0075847,-0.0028922,- 0.0046213,0.1475217,0.2820101,0.40409,-0.1094145,0.3297105,-0.0369572, -0.2065935,-0.1872679,-0.40875,0.0596975,-0.8588717,-0.0702328,-0.0643 504,-0.2336407,-0.8106251,-0.0332046,0.2049783,-0.106585,-0.7931582,0. 1716364,-0.0880609,-0.0068017,-0.1158509,0.2097639,-0.0068209,-0.00223 08,-0.0073629,0.1613484,0.3203836,0.0243612,0.0165067,0.0038093,0.0766 789,-0.0007649,0.0203002,0.0032529,0.1488755,0.1114926,-0.0373357,0.03 4354,-0.0242833,0.2048756,0.0256064,-0.0513042,0.0511902,0.3069721,1.6 105987,0.523116,-0.1463984,0.2403173,1.8795073,0.0768431,0.2862412,0.4 075787,1.2728573,-0.6347388,-0.2445193,0.0506385,-0.1317943,-1.0553067 ,-0.0803141,0.0733782,0.4003502,-0.5911311,-0.8773485,-0.3960165,0.116 1391,-0.1739484,-0.8668709,0.1103011,-0.5092315,-0.5682436,-0.7072365, 0.1967837,-0.0497528,0.0055208,-0.1027486,0.2478302,0.0092363,0.046062 8,0.0250638,0.1975542,0.0770926,-0.0367844,0.0434383,-0.0446266,0.0862 858,0.0219473,0.093193,-0.0078488,0.1616985|Polar=123.8553528,19.97829 1,121.2237365,3.7610155,5.578263,38.3722693|HyperPolar=-31.1821066,-90 .0114964,-159.9635842,-54.8488686,-128.3056722,-57.916314,-10.0047794, -16.6417648,-53.7139255,-0.4584744|PG=C01 [X(C8H8O2S1)]|NImag=0||0.643 98113,-0.01690448,0.62060544,0.05170257,0.01314064,0.14643287,-0.32323 279,-0.07255335,-0.02884026,0.65034108,0.05928509,-0.09611057,0.004672 88,0.01639831,0.61612177,-0.02329872,-0.00924459,-0.06734949,0.0494674 9,0.02040389,0.14717505,-0.04236595,-0.03057139,-0.00649572,-0.1346982 5,-0.15029888,-0.01197560,0.67620232,-0.13819812,0.04751001,-0.0122177 6,-0.02822105,-0.26755321,-0.01073404,0.01504971,0.67141810,-0.0105335 8,-0.00087820,0.00417177,-0.00785688,-0.02334687,-0.06514633,0.0392615 1,0.01793459,0.16748320,-0.09152436,0.04670064,-0.00701032,0.09817762, 0.05700038,0.01230489,-0.14631366,0.03561745,-0.00733288,0.66082998,0. 04390922,-0.03029604,0.00329536,-0.04751528,-0.08906470,-0.00841184,0. 15147506,-0.24104679,0.00800335,0.00949929,0.68138777,-0.00804650,0.00 473669,-0.00398164,0.00873584,0.00193639,0.00584196,-0.00356787,-0.004 43158,-0.06549242,0.05943403,0.03417901,0.17179493,0.10036138,-0.04838 263,0.00762037,-0.08556922,-0.04677881,-0.01090969,-0.04529379,0.12872 273,0.00008719,-0.30051618,-0.06005812,-0.02849225,0.62476343,0.059752 35,-0.09438947,0.00244291,-0.04885769,-0.03779521,-0.00635386,0.027029 26,0.05586850,0.00486236,0.06144076,-0.09015745,0.00638127,0.02561884, 0.63499042,0.01250520,-0.00899716,0.00737818,-0.01096850,-0.00639887,- 0.00423195,-0.00346850,0.01515788,0.00542963,-0.02485059,-0.00592431,- 0.06754819,0.05556808,0.02086679,0.14667947,-0.15533853,0.16427963,-0. 00455795,-0.04994055,0.02751683,-0.00458461,-0.00786434,0.00407805,-0. 00061478,-0.03731954,-0.03270564,-0.00626937,-0.14744837,-0.16133505,- 0.01446280,0.60686728,0.03140454,-0.25697133,-0.00157188,0.13655740,0. 05692272,0.01647413,-0.00000948,-0.11513849,-0.00492546,-0.14044735,0. 04380570,-0.01451901,-0.03019495,-0.27434727,-0.01020954,0.00055326,0. 65932674,-0.00945399,0.01189560,-0.06610461,-0.00078867,0.00488140,0.0 0627540,-0.00038494,-0.00385627,-0.00330060,-0.01032911,-0.00194893,0. 00340861,-0.00935489,-0.02470460,-0.06612832,0.05078949,0.01719814,0.1 4846783,0.00029809,-0.00006034,-0.00015910,-0.00225332,0.00008251,0.00 004573,-0.02811181,0.02361136,0.00720027,-0.00251130,-0.00086071,-0.00 018868,-0.00046910,0.00053104,-0.00035375,0.00013647,0.00025112,0.0000 3033,0.09106643,-0.00000149,-0.00023338,0.00007720,-0.00066942,0.00030 960,-0.00000398,0.01079167,-0.00068942,-0.00139755,-0.00039690,-0.0001 9758,-0.00030568,-0.00015735,0.00013692,-0.00001780,-0.00011271,0.0000 3994,0.00000317,-0.08177006,0.20755376,-0.00004074,-0.00003393,-0.0000 8836,0.00022499,0.00031133,0.00006861,0.00020917,-0.00005882,0.0039331 3,-0.00030373,-0.00016785,0.00039838,-0.00001249,-0.00001058,-0.000087 17,0.00002075,-0.00004293,0.00000689,-0.02725045,0.04283735,0.05303973 ,-0.07555212,-0.07693566,-0.00608630,-0.02968329,-0.02730758,-0.004544 61,-0.00298915,0.00058833,-0.00078439,0.00013232,-0.00015483,-0.000087 13,-0.00092184,0.00156606,-0.00059072,0.00679223,0.01089479,0.00050136 ,0.00001227,-0.00001610,-0.00000849,0.10257008,-0.07687872,-0.17711855 ,-0.01241655,-0.01294418,-0.00398251,-0.00154233,-0.00009928,0.0003833 0,-0.00020996,0.00007767,-0.00011428,-0.00013137,0.00185471,-0.0018529 6,-0.00001092,-0.00345661,-0.04048638,-0.00180612,-0.00003439,0.000080 42,0.00001052,0.09082540,0.22258072,-0.00605433,-0.01235541,-0.0424180 4,-0.00397190,-0.00308002,0.00485894,-0.00090567,-0.00012436,0.0053615 7,-0.00002507,-0.00013014,0.00026435,-0.00061286,-0.00005802,0.0051104 5,0.00001643,-0.00032175,0.00548407,0.00001427,-0.00000144,0.00003239, 0.01115205,0.01582596,0.02510057,-0.03153759,0.02588018,-0.00267773,-0 .08403384,0.08192657,-0.00049885,0.00741743,-0.00871304,-0.00037310,-0 .00086923,-0.00068884,-0.00068986,0.00025175,-0.00033994,0.00001435,-0 .00309105,-0.00040062,-0.00088377,-0.00046089,-0.00032147,-0.00003576, -0.00074060,0.00010320,0.00006600,0.11351081,0.01147520,-0.00188427,0. 00087781,0.08229011,-0.16880628,0.00268066,0.00564006,-0.04055432,-0.0 0135152,-0.00178317,-0.00216409,-0.00053836,-0.00007972,0.00060608,0.0 0001970,-0.00017315,-0.00003457,-0.00024986,-0.00073452,0.00009830,0.0 0005764,-0.00019903,0.00091757,0.00005499,-0.09633516,0.21333367,-0.00 359330,0.00231260,0.00552912,0.00003173,0.00314798,-0.04180237,0.00009 532,-0.00322338,0.00569980,-0.00089508,-0.00026830,0.00527594,0.000284 81,0.00015070,0.00011625,-0.00086198,-0.00052441,0.00541164,0.00007858 ,-0.00001415,0.00026361,0.00004544,0.00007524,-0.00126644,0.00477959,- 0.00153414,0.02380266,0.00282588,-0.00269112,0.00078684,-0.03352641,-0 .02078738,-0.00464401,-0.22422684,0.00121415,-0.01794864,-0.03361272,0 .02280681,-0.00026986,-0.00185718,0.00011872,-0.00102141,0.00054003,0. 00235973,0.00006942,-0.06781124,0.06690416,0.02443861,-0.00019853,-0.0 0009384,0.00000226,-0.00000833,-0.00108615,-0.00011384,0.46708351,0.00 048653,-0.00296798,-0.00003641,-0.02872515,-0.00751383,-0.00335777,0.0 0691690,-0.05306643,-0.00194914,0.02733837,0.00038409,0.00312273,0.000 22134,-0.00344580,-0.00028928,0.00019240,0.00134689,0.00002471,0.06621 981,-0.15532905,-0.04757463,-0.00042596,-0.00006640,-0.00004432,-0.001 11321,-0.00129711,-0.00036774,-0.01771960,0.42943080,-0.00138403,-0.00 014232,0.00504468,-0.00420484,-0.00095713,0.00524192,-0.02200405,-0.00 344072,-0.06041824,-0.00340157,-0.00231546,0.00369991,0.00048949,0.000 91818,0.00525259,-0.00036792,-0.00085575,0.00002587,0.02223282,-0.0426 4740,-0.04890320,-0.00003185,0.00012647,-0.00032585,0.00012733,0.00023 049,-0.00133295,0.00477837,0.00051117,0.40667954,0.00203884,-0.0017440 6,0.00009986,-0.00165270,0.00022950,-0.00128869,0.00973226,0.00457942, 0.00185506,-0.09363335,-0.07470245,-0.01047966,-0.03334527,-0.03343046 ,-0.00823007,-0.00298651,0.00328293,-0.00085917,0.00043312,-0.00002357 ,-0.00030957,0.00015920,0.00025093,0.00020036,-0.00012295,0.00043468,0 .00008148,-0.00739164,-0.00085126,0.00379184,0.36535848,0.00028432,-0. 00123940,-0.00001470,0.00215358,-0.00189973,-0.00092522,-0.00307341,-0 .04741542,-0.00346708,-0.08242262,-0.21064357,-0.01832377,-0.02419354, -0.01056746,-0.00506146,-0.00016306,0.00264770,-0.00024268,0.00017338, 0.00082153,-0.00080962,0.00025749,0.00051348,0.00016982,-0.00058588,-0 .00017679,0.00003944,-0.00299343,-0.00229669,0.00200848,0.03872793,0.4 8739230,-0.00018389,-0.00050944,0.00011005,-0.00077343,0.00064119,0.00 493044,0.00101540,-0.00314979,0.00556451,-0.01186407,-0.02056043,-0.06 222566,-0.00684338,-0.00429718,0.00557778,-0.00041396,0.00032559,0.005 12368,-0.00037865,-0.00023364,0.00051951,0.00017522,0.00019255,-0.0008 7151,0.00013913,0.00007684,-0.00044756,0.00045839,-0.00014041,-0.00341 152,0.04486725,0.01235996,0.35136476,-0.00062104,-0.00144634,-0.000729 37,0.00014790,-0.00025410,0.00001166,-0.00287261,-0.00041580,-0.000926 12,-0.03190415,0.02498012,-0.00338448,-0.08616043,0.08338660,-0.001777 70,0.00715663,-0.00751775,-0.00010350,-0.00011941,-0.00001802,-0.00000 483,0.00021555,-0.00013576,0.00005496,-0.00007318,0.00010812,0.0000893 8,-0.00025475,0.00047667,0.00003311,-0.00107175,0.00018933,0.00007381, 0.11581516,-0.00190151,-0.00202103,-0.00046187,-0.00007154,0.00064230, -0.00003574,0.00003468,-0.00032216,-0.00018671,0.01124469,-0.00012511, 0.00117476,0.08335981,-0.16725868,0.00439953,0.00635166,-0.04152920,-0 .00105849,-0.00002631,-0.00004596,0.00002567,0.00017960,-0.00039715,0. 00002810,0.00010359,-0.00017569,0.00004250,0.00014649,0.00021139,-0.00 019038,-0.00019703,-0.00094715,-0.00030548,-0.09771660,0.21190951,-0.0 0054573,-0.00050845,0.00539979,-0.00012111,-0.00014334,0.00006896,-0.0 0101543,-0.00007584,0.00506984,-0.00339524,0.00246645,0.00562236,-0.00 205931,0.00427376,-0.04130830,0.00044123,-0.00232834,0.00550672,-0.000 00206,-0.00001060,0.00000412,0.00005794,-0.00002492,-0.00027540,0.0000 7493,0.00004010,-0.00083345,-0.00000863,0.00003852,-0.00030769,0.00003 191,0.00007211,-0.00196396,0.00652594,-0.00372009,0.02370451,-0.027175 43,0.01375240,-0.00312378,-0.00063285,0.00138508,-0.00066572,0.0005483 1,0.00021191,0.00012718,-0.00036613,-0.00168420,-0.00070995,-0.0250845 8,-0.01490802,-0.00385449,-0.21689063,-0.00459220,-0.01924075,-0.00006 287,0.00009114,-0.00000912,0.00043240,0.00056199,0.00019676,-0.0002591 7,0.00010430,0.00002633,-0.00039806,-0.00023360,0.00033866,-0.00005233 ,0.00033397,0.00004740,0.00052025,-0.00054715,0.00018803,0.26919319,0. 02840314,-0.00594403,0.00272534,0.00119560,-0.00254642,-0.00013990,-0. 00004321,0.00017146,0.00000013,-0.00068244,-0.00249280,-0.00036173,-0. 02958289,-0.00846921,-0.00368765,-0.00468938,-0.03420587,-0.00021472,- 0.00000580,-0.00000104,-0.00000200,0.00086716,-0.00027251,0.00012268,0 .00042409,0.00008117,0.00004836,-0.00003190,-0.00000395,0.00004680,-0. 00063327,-0.00014699,-0.00001728,-0.00086698,-0.00035990,-0.00006244,0 .00560824,0.05416403,-0.00259425,0.00106108,0.00551779,-0.00060332,-0. 00012594,0.00520992,-0.00002280,0.00020703,0.00025844,-0.00058330,-0.0 0065816,0.00556668,-0.00445533,-0.00220524,0.00500686,-0.01924845,-0.0 0007742,-0.04418857,0.00003418,0.00000029,0.00001326,0.00019686,0.0000 8330,-0.00115563,0.00001401,0.00001918,-0.00037196,-0.00000461,-0.0000 1841,-0.00082101,0.00016910,0.00013114,-0.00048380,0.00017539,-0.00002 582,-0.00129357,0.02700458,0.00161707,0.02665404,-0.00039335,0.0001857 7,-0.00000665,0.00018142,0.00021215,0.00049864,-0.00071576,0.00002596, -0.00034087,-0.00264751,-0.01162104,-0.01396592,-0.00014011,-0.0001938 6,0.00031428,-0.00005137,-0.00039949,0.00038563,-0.00004161,0.00003869 ,-0.00002628,0.00001508,0.00001586,-0.00008547,0.00002090,-0.00002543, -0.00001748,0.00108000,0.00039403,-0.00031880,-0.03343582,-0.00351571, -0.02641813,-0.00006242,-0.00020795,-0.00029100,0.00000498,0.00000290, -0.00006150,0.04508159,0.00004638,-0.00000775,0.00003389,-0.00006322,0 .00008312,0.00064783,-0.00015233,-0.00112238,-0.00012667,-0.01213112,- 0.01420523,-0.02537220,-0.00043609,-0.00097628,-0.00001913,-0.00009647 ,-0.00001562,0.00064483,-0.00000115,-0.00009898,0.00007485,-0.00000998 ,-0.00003816,-0.00011293,0.00004477,-0.00003230,-0.00007088,0.00009232 ,0.00013398,-0.00050570,-0.00517198,-0.03682811,-0.02779047,0.00003790 ,0.00018273,-0.00019631,-0.00007781,-0.00000648,-0.00006455,0.01061166 ,0.04759500,0.00022123,0.00009133,-0.00001944,-0.00028508,-0.00009653, -0.00000270,0.00037995,0.00056339,-0.00006771,-0.01019740,-0.01641914, -0.01014264,0.00026935,0.00009058,-0.00034111,0.00002669,0.00000972,0. 00008620,0.00005942,-0.00004214,-0.00002524,-0.00004378,-0.00008032,0. 00000617,0.00004200,-0.00002614,0.00004035,-0.00035562,-0.00053183,0.0 0029449,-0.02880806,-0.02856771,-0.20042664,-0.00010827,0.00006493,0.0 0009464,-0.00006239,0.00002534,0.00003209,0.03006656,0.04010550,0.2460 7228,-0.00071906,0.00159027,-0.00005648,-0.00007506,0.00127391,0.00062 891,-0.00276916,-0.00118771,0.00024268,-0.02372230,-0.02059677,0.00369 068,0.00287873,0.00187636,0.00144646,0.00007549,-0.00156087,-0.0002259 1,0.00075057,-0.00021475,0.00043439,-0.00036495,-0.00064902,-0.0001213 4,0.00052444,-0.00033008,0.00002176,0.00719992,0.00546812,-0.00695802, -0.07528691,-0.01106153,0.04430663,-0.00056276,0.00020138,0.00008767,- 0.00037996,0.00009069,-0.00012450,-0.00886948,0.00199912,0.01964781,0. 31793038,0.00196584,-0.00065716,0.00031847,-0.00039543,-0.00110862,-0. 00096378,0.00368341,0.00093756,-0.00135019,-0.01393428,0.00080457,0.00 735707,-0.00166410,-0.00340586,-0.00065990,0.00026928,0.00174811,-0.00 021032,-0.00096645,-0.00341661,0.00288947,-0.00010765,-0.00031178,0.00 009767,0.00001499,-0.00034621,0.00012955,-0.00424835,-0.05570209,0.018 72931,-0.01080430,-0.04201139,0.01231837,-0.00001505,0.00069028,0.0000 8287,-0.00058574,-0.00007651,-0.00000635,0.00171861,0.00592933,-0.0008 5753,0.09914071,0.32971893,0.00044004,0.00003537,0.00000660,0.00010396 ,-0.00057457,-0.00031164,0.00017397,0.00132215,-0.00057267,0.00536334, 0.00297946,0.00107598,-0.00016777,-0.00084778,-0.00049110,-0.00019999, 0.00027679,0.00004079,0.00267861,0.00332272,-0.00376918,-0.00006749,-0 .00014138,0.00009333,-0.00010059,-0.00016799,0.00014138,-0.01035714,0. 01678744,0.00910766,0.03429343,0.01486007,-0.07824362,-0.00012770,0.00 016662,0.00028375,-0.00012989,-0.00005213,0.00007035,0.02779055,-0.001 18547,-0.01919687,0.08371437,0.08022028,0.35408934,-0.00039007,-0.0004 7981,-0.00110856,-0.00245720,0.00000221,-0.00016352,-0.03086554,-0.026 39333,0.02391301,-0.00074795,0.00045552,0.00018213,0.00017737,0.000135 22,-0.00067511,-0.00031824,-0.00020632,-0.00000481,0.00511228,0.002959 38,-0.00411116,0.00001809,0.00027124,0.00004687,-0.00034753,0.00046501 ,0.00016030,-0.06223691,-0.04234907,0.06219943,-0.00606290,0.01796700, 0.00257941,0.00015450,-0.00023888,0.00002338,0.00033001,0.00000893,0.0 0016962,-0.00048935,-0.00025865,-0.00048147,-0.02748691,0.02182544,0.0 1637969,0.12334264,-0.00270939,0.00149260,-0.00087297,0.00074125,0.002 56737,0.00162327,-0.03065440,-0.01044677,0.01115234,-0.00341687,-0.008 81056,-0.00288801,0.00293037,0.00276938,0.00080097,-0.00054121,-0.0027 2039,-0.00004342,-0.00438022,-0.04113402,0.02151876,-0.00009340,0.0000 5446,-0.00012745,0.00017368,0.00038429,0.00012603,-0.03024038,-0.10402 066,0.08153148,0.01753349,-0.00027435,-0.00718397,-0.00013622,-0.00032 141,-0.00002809,0.00040507,0.00006640,0.00003023,-0.00066414,-0.000397 73,0.00168171,0.02276893,-0.13603570,-0.00735001,0.03282434,0.32305964 ,0.00093749,-0.00015603,0.00040190,0.00002105,-0.00134999,-0.00059804, 0.02327467,0.01084985,-0.00356705,0.00041815,0.00288928,0.00105999,-0. 00071766,-0.00095102,-0.00002099,0.00021966,0.00079477,0.00001539,-0.0 0206072,0.00909510,0.00327951,0.00001858,-0.00013815,-0.00002665,0.000 04234,-0.00023615,-0.00020380,0.05139297,0.07656957,-0.14349330,0.0014 6754,-0.01435443,0.00813255,-0.00001525,0.00019979,-0.00013157,-0.0002 3089,-0.00001716,-0.00007276,-0.00044281,0.00072308,-0.00023189,0.0116 8423,0.00247168,-0.04455367,-0.09965803,-0.09719551,0.21114452,-0.0002 3105,-0.00038435,-0.00007466,0.00012662,-0.00008540,-0.00013091,0.0002 0027,-0.00045293,0.00013634,-0.00143311,0.00275872,0.00196438,-0.00088 725,-0.00104207,-0.00025523,-0.00025249,0.00005480,-0.00017213,-0.0008 8159,-0.00035769,0.00086497,0.00015195,0.00030274,0.00006619,-0.000154 06,0.00021797,0.00001879,0.00139554,-0.00238092,-0.00204468,-0.0314189 1,-0.01302921,-0.01306367,0.00026408,-0.00017967,0.00011959,0.00023616 ,-0.00005188,0.00005573,0.00157846,0.00009016,-0.00185480,-0.16529860, -0.11364804,-0.16030585,0.00072312,-0.00075975,0.00130261,0.19686140,- 0.00042377,-0.00014468,-0.00006313,0.00004453,0.00021865,0.00006318,-0 .00042146,-0.00053748,-0.00005330,-0.00009370,0.00145135,0.00087812,-0 .00038903,-0.00005999,-0.00013308,-0.00013823,-0.00017435,-0.00010871, -0.00008909,0.00042849,0.00008290,0.00009854,0.00020264,0.00002810,-0. 00001930,0.00012547,0.00001516,0.00078089,0.00120582,-0.00321180,-0.01 224501,0.00155722,-0.00493414,0.00017748,-0.00026593,0.00007879,0.0002 0628,-0.00002416,0.00004111,0.00033667,-0.00134184,-0.00122634,-0.1109 6541,-0.09869338,-0.11253207,-0.00603807,-0.02243234,-0.01499743,0.129 70908,0.11896773,-0.00025982,-0.00038801,-0.00003802,-0.00005961,0.000 08409,0.00007553,0.00008813,-0.00083082,0.00058389,0.00161762,0.003069 37,0.00056519,-0.00077406,-0.00024588,-0.00014501,-0.00005781,0.000089 09,-0.00006660,-0.00101736,-0.00063489,0.00109000,0.00013792,0.0002749 3,-0.00000918,-0.00007200,0.00018975,-0.00006666,0.00283289,-0.0009710 5,-0.00410107,-0.00429249,-0.00191659,0.01650580,0.00024172,-0.0002274 6,-0.00005584,0.00022337,-0.00001637,0.00001284,-0.00324181,-0.0009877 1,-0.00261438,-0.16519478,-0.11681367,-0.22432284,-0.00303865,-0.01377 759,0.00726430,0.17205424,0.13534994,0.20719118,-0.00001305,-0.0000577 4,0.00000323,0.00010875,-0.00024088,-0.00015887,-0.00064700,-0.0015026 1,-0.00044359,0.00914081,-0.00480277,0.00261136,-0.00091573,-0.0015151 8,-0.00008779,-0.00007756,0.00020058,0.00001980,-0.00011348,-0.0000908 6,0.00018740,0.00000452,0.00002678,0.00000553,-0.00002240,-0.00006437, -0.00000044,0.00021449,-0.00047873,-0.00031771,-0.09171016,0.08097005, -0.03365183,-0.00056981,-0.00053032,-0.00005590,0.00002260,-0.00001942 ,-0.00000143,-0.00094508,0.00529908,-0.00858203,-0.02460367,0.01548914 ,0.00033492,-0.00201900,-0.00033789,0.00232756,-0.00043575,-0.00065291 ,0.00137548,0.11258400,0.00010946,0.00013711,0.00001267,0.00024646,-0. 00037734,-0.00022937,-0.00123892,-0.00177005,-0.00025445,0.00592280,-0 .03838122,0.00715506,-0.00095869,-0.00157987,0.00002121,0.00025161,-0. 00000895,-0.00018836,0.00000779,-0.00006807,0.00000066,-0.00005431,-0. 00008893,0.00002989,-0.00002219,-0.00009963,0.00001029,0.00002857,-0.0 0010939,0.00008925,0.07472562,-0.13902278,0.04367218,-0.00083977,0.000 11657,0.00003666,-0.00007232,0.00006708,0.00000898,0.00289106,0.001354 79,0.00517180,0.01222473,0.00181860,-0.00149753,-0.00060340,0.00077952 ,0.00050213,-0.00095806,-0.00160148,-0.00159786,-0.09169403,0.17885610 ,0.00002969,0.00011597,-0.00001133,0.00007842,-0.00014887,-0.00000433, -0.00067675,-0.00024335,0.00027444,0.00052388,-0.00045788,0.00450759,0 .00037534,-0.00008352,-0.00011609,-0.00008760,-0.00006703,-0.00007972, 0.00005412,0.00006720,-0.00006195,-0.00002417,-0.00004109,0.00001647,- 0.00000507,-0.00002923,0.00000335,0.00014676,0.00059355,0.00004342,-0. 03212184,0.04433471,-0.04896331,-0.00002447,0.00006636,0.00038561,-0.0 0000992,-0.00001028,0.00004389,-0.01397279,0.01420507,-0.01375373,0.00 583920,-0.00497201,0.00624600,0.00145293,-0.00127779,-0.00171992,0.001 93701,0.00093465,-0.00060904,0.03648424,-0.05298779,0.05370439,-0.0004 0828,-0.00017825,0.00071401,-0.00133131,0.00043817,-0.00009428,-0.0243 6578,-0.00861170,-0.02566858,-0.00115625,-0.00049385,-0.00046587,0.000 17407,0.00016387,0.00074701,0.00001068,-0.00022619,0.00000550,0.005027 59,0.00336552,0.00573228,-0.00005314,0.00000127,-0.00004506,-0.0000047 9,0.00007539,-0.00023132,-0.04881756,-0.01343721,-0.05295488,0.0004518 8,-0.00001760,-0.00007338,-0.00000176,-0.00000509,-0.00005619,0.000014 55,0.00000614,-0.00011992,-0.00017071,0.00017786,0.00006625,0.00077494 ,0.00225930,0.00018249,0.00356423,-0.00344383,0.01001733,-0.00054366,0 .00012486,-0.00056048,-0.00000268,0.00003380,0.00000089,0.06683820,-0. 00010731,0.00024113,0.00005736,0.00039131,-0.00010454,0.00005026,-0.00 405748,0.00336998,-0.00245695,0.00046488,-0.00013110,-0.00004843,0.000 16997,-0.00006505,0.00014371,-0.00008032,-0.00020820,-0.00001611,-0.00 194772,-0.00825496,-0.01910903,0.00002679,-0.00000272,-0.00000124,-0.0 0013143,0.00002502,-0.00009477,-0.01456008,-0.04689359,-0.04992576,0.0 0003988,0.00053603,-0.00046613,0.00000586,0.00001663,0.00000935,0.0000 4062,0.00000013,-0.00001758,0.00019417,-0.00020741,0.00004341,-0.00007 123,0.00012100,0.00437757,-0.00034520,-0.00458372,0.02530272,0.0001967 2,0.00111831,-0.00064845,0.00000237,-0.00002160,0.00000160,0.01976724, 0.05504510,0.00015053,-0.00017458,0.00001827,-0.00018843,0.00014417,-0 .00029627,-0.01398102,-0.00365033,-0.00526647,0.00052324,0.00038041,0. 00031042,-0.00029228,-0.00022738,-0.00013305,0.00021328,0.00027292,0.0 0001652,-0.00101756,-0.01009378,-0.00971419,-0.00001645,-0.00004580,0. 00002095,0.00003719,-0.00011367,0.00004013,-0.05018263,-0.04236771,-0. 17227726,-0.00046602,-0.00029176,-0.00079520,-0.00000425,0.00004368,0. 00002939,-0.00011551,-0.00000416,0.00000081,0.00013382,-0.00000322,0.0 0019601,0.00093163,0.00121739,0.00030581,0.00213398,0.01228001,-0.0366 7934,-0.00061437,-0.00020945,-0.00125707,-0.00004987,0.00004461,0.0000 9412,0.06280449,0.04279860,0.22538657||-0.00000379,0.00000446,-0.00000 029,0.00000281,0.00000284,0.00000851,0.00000140,-0.00000421,0.00000152 ,-0.00001001,-0.00000874,-0.00002833,0.00000152,-0.00000044,0.00000552 ,0.00000221,-0.00000437,0.00000068,-0.00000114,0.00000121,-0.00000307, 0.00000008,0.00000019,-0.00000003,-0.00000029,0.00000054,0.00000074,0. 00000273,0.00000194,-0.00000320,-0.00000656,0.00000522,0.00002680,0.00 000009,-0.00000034,-0.00000018,0.00000021,0.00000006,-0.00000023,0.000 00066,-0.00000029,0.00000285,-0.00000647,0.00003010,-0.00001730,0.0000 0854,-0.00003402,0.00000352,0.00000948,0.00000952,0.00000863,0.0000042 1,-0.00000132,-0.00000464,-0.00000568,-0.00000233,-0.00000151|||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 14:48:33 2017.