Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9912. 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 21-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_e x3_exo_product_pm6_min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25 0.5625 0. C 1.03806 0.06207 0.19829 C 2.1136 0.94174 0.40323 C 1.8824 2.33178 0.39377 C 0.588 2.82569 0.19119 C -0.47761 1.94327 0.00054 H 3.58293 -0.64833 0.39128 H -1.0808 -0.12473 -0.15522 H 1.20634 -1.01315 0.19969 C 3.47942 0.42108 0.65195 C 3.05329 3.26078 0.54667 H 0.41098 3.9006 0.17874 H -1.4837 2.3296 -0.15257 H 3.46587 3.25902 1.57364 O 4.07268 2.87839 -0.38454 O 5.90468 1.37649 0.62671 S 4.76358 1.34821 -0.28987 H 3.7211 0.47086 1.73624 H 2.82856 4.30504 0.24962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.1056 estimate D2E/DX2 ! ! R14 R(10,17) 1.8427 estimate D2E/DX2 ! ! R15 R(10,18) 1.112 estimate D2E/DX2 ! ! R16 R(11,14) 1.1068 estimate D2E/DX2 ! ! R17 R(11,15) 1.4327 estimate D2E/DX2 ! ! R18 R(11,19) 1.1087 estimate D2E/DX2 ! ! R19 R(15,17) 1.6816 estimate D2E/DX2 ! ! R20 R(16,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.246 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8541 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1837 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8025 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0127 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4197 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6608 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9107 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7752 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1355 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.148 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9933 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.958 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0304 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0109 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.7284 estimate D2E/DX2 ! ! A20 A(3,10,17) 112.3044 estimate D2E/DX2 ! ! A21 A(3,10,18) 110.3681 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.5125 estimate D2E/DX2 ! ! A23 A(7,10,18) 104.6465 estimate D2E/DX2 ! ! A24 A(17,10,18) 108.928 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5795 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.8648 estimate D2E/DX2 ! ! A27 A(4,11,19) 113.4 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.722 estimate D2E/DX2 ! ! A29 A(14,11,19) 109.0061 estimate D2E/DX2 ! ! A30 A(15,11,19) 102.7952 estimate D2E/DX2 ! ! A31 A(11,15,17) 119.9087 estimate D2E/DX2 ! ! A32 A(10,17,15) 101.5533 estimate D2E/DX2 ! ! A33 A(10,17,16) 103.4688 estimate D2E/DX2 ! ! A34 A(15,17,16) 109.751 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.17 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8026 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8012 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.4241 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.886 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6047 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0852 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.6131 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.3091 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.7552 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.3227 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.4678 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -177.0161 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.4626 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.0535 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 15.2218 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 136.8543 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -101.3902 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -165.8613 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -44.2288 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 77.5267 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1213 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.675 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.5447 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.2516 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -71.7248 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 50.1662 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 163.9241 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 110.8199 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -127.2891 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -13.5312 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.5687 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.7414 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.2279 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.4621 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 30.193 estimate D2E/DX2 ! ! D38 D(3,10,17,16) 143.9986 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 154.7583 estimate D2E/DX2 ! ! D40 D(7,10,17,16) -91.4361 estimate D2E/DX2 ! ! D41 D(18,10,17,15) -92.3802 estimate D2E/DX2 ! ! D42 D(18,10,17,16) 21.4255 estimate D2E/DX2 ! ! D43 D(4,11,15,17) -60.9784 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 62.6315 estimate D2E/DX2 ! ! D45 D(19,11,15,17) 178.4923 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 20.8514 estimate D2E/DX2 ! ! D47 D(11,15,17,16) -88.1742 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250000 0.562500 0.000000 2 6 0 1.038058 0.062072 0.198286 3 6 0 2.113596 0.941741 0.403227 4 6 0 1.882395 2.331784 0.393769 5 6 0 0.587997 2.825691 0.191185 6 6 0 -0.477612 1.943273 0.000536 7 1 0 3.582931 -0.648326 0.391278 8 1 0 -1.080800 -0.124727 -0.155217 9 1 0 1.206340 -1.013150 0.199692 10 6 0 3.479418 0.421079 0.651952 11 6 0 3.053289 3.260775 0.546668 12 1 0 0.410983 3.900601 0.178737 13 1 0 -1.483695 2.329602 -0.152567 14 1 0 3.465870 3.259015 1.573639 15 8 0 4.072679 2.878394 -0.384540 16 8 0 5.904675 1.376489 0.626714 17 16 0 4.763581 1.348212 -0.289869 18 1 0 3.721097 0.470858 1.736243 19 1 0 2.828564 4.305037 0.249621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427551 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420914 2.800035 2.433451 1.400161 0.000000 6 C 1.399408 2.423897 2.807060 2.423882 1.396614 7 H 4.038633 2.649206 2.165041 3.431164 4.591129 8 H 1.089313 2.156251 3.413705 3.887976 3.407322 9 H 2.154873 1.088312 2.164749 3.418084 3.888331 10 C 3.788615 2.508971 1.482708 2.503584 3.788770 11 C 4.300146 3.796607 2.506295 1.502463 2.528504 12 H 3.407604 3.889461 3.421131 2.161592 1.089459 13 H 2.160539 3.409403 3.895583 3.410139 2.157818 14 H 4.853372 4.243384 2.927160 2.181569 3.221972 15 O 4.919023 4.180943 2.865172 2.387863 3.532314 16 O 6.239822 5.059170 3.822464 4.140723 5.527833 17 S 5.083047 3.971394 2.769119 3.120258 4.455318 18 H 4.335037 3.119474 2.140729 2.940426 4.212928 19 H 4.852468 4.605573 3.441879 2.193112 2.685520 6 7 8 9 10 6 C 0.000000 7 H 4.832916 0.000000 8 H 2.159796 4.724743 0.000000 9 H 3.408195 2.412050 2.479166 0.000000 10 C 4.289464 1.105574 4.663155 2.725516 0.000000 11 C 3.808062 3.947878 5.389337 4.668838 2.873420 12 H 2.156963 5.549700 4.305834 4.977749 4.663293 13 H 1.088528 5.902078 2.487180 4.305156 5.377937 14 H 4.444871 4.083992 5.925442 5.024400 2.983885 15 O 4.661318 3.644105 5.969059 4.868402 2.732155 16 O 6.437929 3.089628 7.187623 5.288391 2.606783 17 S 5.282853 2.417449 6.028637 4.297635 1.842736 18 H 4.775965 1.755162 5.195244 3.299587 1.112013 19 H 4.070721 5.012479 5.921979 5.560325 3.958612 11 12 13 14 15 11 C 0.000000 12 H 2.743452 0.000000 13 H 4.684041 2.483466 0.000000 14 H 1.106750 3.419023 5.323701 0.000000 15 O 1.432662 3.843203 5.588227 2.085079 0.000000 16 O 3.418676 6.062382 7.490241 3.223095 2.575764 17 S 2.698665 5.067484 6.325380 2.967808 1.681596 18 H 3.105591 5.014560 5.840581 2.804532 3.227625 19 H 1.108703 2.452201 4.760218 1.803703 1.996320 16 17 18 19 16 O 0.000000 17 S 1.463906 0.000000 18 H 2.611366 2.441650 0.000000 19 H 4.263924 3.574654 4.208039 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980809 -0.948067 -0.189307 2 6 0 -1.708840 -1.497529 -0.018938 3 6 0 -0.603037 -0.661652 0.207136 4 6 0 -0.787655 0.734798 0.247231 5 6 0 -2.066209 1.278105 0.072395 6 6 0 -3.162079 0.438659 -0.139571 7 1 0 0.812144 -2.298261 0.128560 8 1 0 -3.835224 -1.601565 -0.361114 9 1 0 -1.576627 -2.577152 -0.055771 10 6 0 0.746332 -1.235647 0.426577 11 6 0 0.414729 1.618571 0.422197 12 1 0 -2.207238 2.358087 0.098256 13 1 0 -4.155735 0.863231 -0.271026 14 1 0 0.834317 1.567658 1.445060 15 8 0 1.414100 1.234939 -0.529960 16 8 0 3.201961 -0.360978 0.414057 17 16 0 2.054067 -0.319693 -0.493497 18 1 0 0.997251 -1.231386 1.509903 19 1 0 0.222966 2.679351 0.162979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186452 0.6905508 0.5684784 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 341.0667342483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788710609353E-01 A.U. after 21 cycles NFock= 20 Conv=0.84D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110839 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206676 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102347 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167083 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.810688 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846067 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018022 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850884 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.848978 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863604 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.562154 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699608 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779397 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792094 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845719 Mulliken charges: 1 1 C -0.110839 2 C -0.206676 3 C 0.092981 4 C -0.102347 5 C -0.123434 6 C -0.167083 7 H 0.189312 8 H 0.146014 9 H 0.153933 10 C -0.611402 11 C -0.018022 12 H 0.149116 13 H 0.151022 14 H 0.136396 15 O -0.562154 16 O -0.699608 17 S 1.220603 18 H 0.207906 19 H 0.154281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052743 3 C 0.092981 4 C -0.102347 5 C 0.025682 6 C -0.016061 10 C -0.214183 11 C 0.272654 15 O -0.562154 16 O -0.699608 17 S 1.220603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0872 Y= -0.8263 Z= -0.6325 Tot= 4.2175 N-N= 3.410667342483D+02 E-N=-6.103376743384D+02 KE=-3.436847952865D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012353 0.000022127 0.000066691 2 6 -0.000050608 0.000017659 -0.000052487 3 6 0.000000000 -0.000015737 -0.000086880 4 6 -0.000013581 -0.000009255 -0.000041684 5 6 0.000019043 -0.000011933 0.000078185 6 6 -0.000014564 0.000018078 0.000132147 7 1 -0.000004150 0.000042040 -0.000018039 8 1 0.000001402 0.000004044 0.000009355 9 1 -0.000007407 0.000006689 -0.000008991 10 6 0.000020699 -0.000081217 -0.000143119 11 6 0.000015320 -0.000020833 -0.000099070 12 1 0.000005330 -0.000005097 0.000011004 13 1 0.000014643 -0.000003641 0.000021608 14 1 0.000002987 0.000001225 -0.000011466 15 8 0.000003716 -0.000076470 -0.000147063 16 8 -0.000231513 0.000129001 0.000186260 17 16 0.000260517 0.000007501 0.000170637 18 1 -0.000010999 -0.000020248 -0.000056875 19 1 0.000001516 -0.000003934 -0.000010213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260517 RMS 0.000074914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320967 RMS 0.000099267 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04307 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10011 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32388 0.32738 Eigenvalues --- 0.32947 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35008 0.36472 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89989 RFO step: Lambda=-4.14370634D-05 EMin= 7.99421110D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01066169 RMS(Int)= 0.00007054 Iteration 2 RMS(Cart)= 0.00008602 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05850 0.00000 0.00000 -0.00001 -0.00001 2.05849 R4 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66295 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.80191 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63922 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R14 3.48227 -0.00007 0.00000 -0.00008 -0.00009 3.48218 R15 2.10140 -0.00006 0.00000 -0.00018 -0.00018 2.10122 R16 2.09145 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R17 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R18 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R19 3.17776 -0.00007 0.00000 -0.00047 -0.00047 3.17729 R20 2.76638 -0.00006 0.00000 -0.00007 -0.00007 2.76631 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09760 -0.00002 0.00000 0.00035 0.00035 2.09795 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09071 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08427 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A8 2.10593 0.00020 0.00000 -0.00078 -0.00077 2.10516 A9 2.09284 -0.00018 0.00000 0.00122 0.00119 2.09403 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07302 0.00003 0.00000 0.00132 0.00130 2.07431 A12 2.11421 -0.00007 0.00000 -0.00132 -0.00131 2.11291 A13 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09458 0.00000 0.00000 0.00007 0.00007 2.09465 A19 1.96748 0.00006 0.00000 0.00021 0.00021 1.96770 A20 1.96008 0.00022 0.00000 0.00346 0.00342 1.96351 A21 1.92629 -0.00018 0.00000 -0.00176 -0.00175 1.92454 A22 1.87645 -0.00001 0.00000 0.00037 0.00039 1.87683 A23 1.82643 0.00003 0.00000 -0.00058 -0.00059 1.82584 A24 1.90115 -0.00014 0.00000 -0.00203 -0.00203 1.89912 A25 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A26 1.90005 0.00028 0.00000 0.00157 0.00154 1.90159 A27 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A28 1.91501 -0.00017 0.00000 -0.00113 -0.00112 1.91389 A29 1.90252 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.79411 -0.00001 0.00000 0.00042 0.00043 1.79455 A31 2.09280 -0.00024 0.00000 -0.00130 -0.00134 2.09146 A32 1.77244 0.00009 0.00000 0.00075 0.00068 1.77312 A33 1.80587 -0.00020 0.00000 -0.00149 -0.00147 1.80440 A34 1.91552 -0.00007 0.00000 -0.00208 -0.00207 1.91344 D1 0.00297 0.00004 0.00000 0.00174 0.00174 0.00471 D2 3.13815 -0.00005 0.00000 -0.00295 -0.00294 3.13520 D3 -3.13812 0.00006 0.00000 0.00287 0.00287 -3.13526 D4 -0.00294 -0.00003 0.00000 -0.00182 -0.00182 -0.00477 D5 0.00740 0.00004 0.00000 0.00189 0.00189 0.00929 D6 -3.13960 0.00001 0.00000 0.00067 0.00067 -3.13893 D7 -3.13469 0.00002 0.00000 0.00076 0.00076 -3.13393 D8 0.00149 -0.00001 0.00000 -0.00045 -0.00045 0.00103 D9 -0.01070 -0.00009 0.00000 -0.00423 -0.00424 -0.01494 D10 3.11208 -0.00019 0.00000 -0.01088 -0.01087 3.10121 D11 3.13732 0.00000 0.00000 0.00046 0.00046 3.13778 D12 -0.02309 -0.00010 0.00000 -0.00618 -0.00617 -0.02926 D13 0.00817 0.00006 0.00000 0.00314 0.00314 0.01131 D14 -3.08951 0.00002 0.00000 0.00115 0.00115 -3.08836 D15 -3.11476 0.00016 0.00000 0.00975 0.00976 -3.10500 D16 0.07075 0.00012 0.00000 0.00776 0.00777 0.07851 D17 0.26567 0.00004 0.00000 0.00992 0.00992 0.27560 D18 2.38856 0.00024 0.00000 0.01314 0.01315 2.40171 D19 -1.76959 0.00009 0.00000 0.01167 0.01167 -1.75792 D20 -2.89483 -0.00006 0.00000 0.00323 0.00323 -2.89159 D21 -0.77194 0.00014 0.00000 0.00645 0.00646 -0.76548 D22 1.35310 -0.00001 0.00000 0.00498 0.00498 1.35807 D23 0.00212 0.00002 0.00000 0.00045 0.00045 0.00257 D24 -3.13592 -0.00003 0.00000 -0.00171 -0.00171 -3.13763 D25 3.09874 0.00006 0.00000 0.00256 0.00255 3.10129 D26 -0.03930 0.00001 0.00000 0.00040 0.00040 -0.03890 D27 -1.25183 -0.00005 0.00000 -0.00897 -0.00897 -1.26080 D28 0.87556 -0.00012 0.00000 -0.00944 -0.00945 0.86612 D29 2.86102 0.00001 0.00000 -0.00818 -0.00818 2.85283 D30 1.93417 -0.00009 0.00000 -0.01102 -0.01102 1.92316 D31 -2.22161 -0.00016 0.00000 -0.01149 -0.01150 -2.23311 D32 -0.23616 -0.00003 0.00000 -0.01023 -0.01023 -0.24640 D33 -0.00993 -0.00007 0.00000 -0.00298 -0.00298 -0.01290 D34 3.13708 -0.00004 0.00000 -0.00176 -0.00176 3.13532 D35 3.12812 -0.00002 0.00000 -0.00082 -0.00083 3.12729 D36 -0.00806 0.00001 0.00000 0.00039 0.00039 -0.00767 D37 0.52697 -0.00021 0.00000 -0.01707 -0.01708 0.50989 D38 2.51325 -0.00031 0.00000 -0.01955 -0.01956 2.49369 D39 2.70104 0.00001 0.00000 -0.01424 -0.01424 2.68681 D40 -1.59586 -0.00009 0.00000 -0.01671 -0.01672 -1.61258 D41 -1.61234 -0.00003 0.00000 -0.01572 -0.01571 -1.62805 D42 0.37395 -0.00013 0.00000 -0.01819 -0.01819 0.35575 D43 -1.06427 0.00002 0.00000 -0.00588 -0.00586 -1.07013 D44 1.09313 0.00000 0.00000 -0.00585 -0.00584 1.08728 D45 3.11528 -0.00005 0.00000 -0.00635 -0.00634 3.10894 D46 0.36393 0.00012 0.00000 0.01666 0.01666 0.38058 D47 -1.53893 0.00032 0.00000 0.01869 0.01870 -1.52023 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.064076 0.001800 NO RMS Displacement 0.010658 0.001200 NO Predicted change in Energy=-2.087669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250972 0.563067 0.002809 2 6 0 1.038327 0.062111 0.191392 3 6 0 2.115131 0.940811 0.394448 4 6 0 1.884037 2.331041 0.387732 5 6 0 0.588574 2.825403 0.193571 6 6 0 -0.478611 1.943733 0.009124 7 1 0 3.583877 -0.650239 0.380230 8 1 0 -1.082870 -0.123739 -0.148278 9 1 0 1.205978 -1.013199 0.191062 10 6 0 3.479678 0.417659 0.646497 11 6 0 3.054394 3.261168 0.536816 12 1 0 0.411653 3.900356 0.184865 13 1 0 -1.485683 2.330572 -0.135776 14 1 0 3.465364 3.265376 1.564409 15 8 0 4.076646 2.874900 -0.389461 16 8 0 5.896965 1.389136 0.660622 17 16 0 4.773770 1.348998 -0.277321 18 1 0 3.713941 0.460108 1.732627 19 1 0 2.829167 4.303658 0.233987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395998 0.000000 3 C 2.427862 1.404583 0.000000 4 C 2.798600 2.429367 1.409323 0.000000 5 C 2.420618 2.799655 2.433601 1.400113 0.000000 6 C 1.399321 2.423804 2.807459 2.423934 1.396513 7 H 4.039879 2.650081 2.165377 3.431843 4.592034 8 H 1.089305 2.156245 3.413946 3.887903 3.407056 9 H 2.154705 1.088300 2.164735 3.417951 3.887938 10 C 3.788565 2.508731 1.482972 2.504808 3.789572 11 C 4.300042 3.797080 2.507298 1.502364 2.527445 12 H 3.407303 3.889073 3.421209 2.161439 1.089450 13 H 2.160508 3.409338 3.895952 3.410143 2.157747 14 H 4.853063 4.246951 2.931815 2.181317 3.216938 15 O 4.922065 4.180976 2.864045 2.389005 3.536810 16 O 6.237967 5.058412 3.817605 4.131010 5.519059 17 S 5.093544 3.978606 2.772409 3.123662 4.462889 18 H 4.327054 3.113313 2.139624 2.942394 4.210847 19 H 4.851053 4.604307 3.441560 2.192743 2.684609 6 7 8 9 10 6 C 0.000000 7 H 4.834276 0.000000 8 H 2.159710 4.725998 0.000000 9 H 3.407989 2.412867 2.478935 0.000000 10 C 4.289896 1.105515 4.662792 2.724791 0.000000 11 C 3.807391 3.950188 5.389240 4.669733 2.877228 12 H 2.156810 5.550594 4.305570 4.977350 4.664232 13 H 1.088501 5.903553 2.487179 4.304959 5.378290 14 H 4.440787 4.092477 5.925017 5.029623 2.992032 15 O 4.666510 3.641682 5.972488 4.867756 2.732693 16 O 6.432729 3.096457 7.187573 5.291224 2.605233 17 S 5.293701 2.417679 6.040351 4.304474 1.842690 18 H 4.769601 1.754642 5.185371 3.291950 1.111917 19 H 4.069546 5.013190 5.920473 5.559276 3.961605 11 12 13 14 15 11 C 0.000000 12 H 2.741625 0.000000 13 H 4.683022 2.483328 0.000000 14 H 1.106735 3.410497 5.317646 0.000000 15 O 1.432547 3.848842 5.594655 2.084166 0.000000 16 O 3.405883 6.051546 7.484921 3.201530 2.573660 17 S 2.697307 5.074555 6.337530 2.962499 1.681348 18 H 3.116232 5.013579 5.833152 2.821279 3.235125 19 H 1.108700 2.451415 4.758963 1.803552 1.996557 16 17 18 19 16 O 0.000000 17 S 1.463869 0.000000 18 H 2.603437 2.439930 0.000000 19 H 4.252980 3.573923 4.219197 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984787 -0.944841 -0.183935 2 6 0 -1.711845 -1.496004 -0.026935 3 6 0 -0.603479 -0.662457 0.195727 4 6 0 -0.786477 0.734207 0.240787 5 6 0 -2.065859 1.279194 0.078044 6 6 0 -3.164541 0.441687 -0.126229 7 1 0 0.809246 -2.301246 0.109489 8 1 0 -3.841290 -1.596960 -0.350456 9 1 0 -1.581440 -2.575713 -0.067192 10 6 0 0.744493 -1.240634 0.414563 11 6 0 0.416652 1.617852 0.410346 12 1 0 -2.205625 2.359187 0.109357 13 1 0 -4.158969 0.867661 -0.246620 14 1 0 0.837149 1.571201 1.433023 15 8 0 1.416215 1.230297 -0.539847 16 8 0 3.193913 -0.353473 0.437490 17 16 0 2.061248 -0.321576 -0.489314 18 1 0 0.990266 -1.245148 1.498969 19 1 0 0.224729 2.677608 0.147098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215186 0.6898807 0.5680306 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 341.0682408537 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_exo_product_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 0.000225 0.000290 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789047115099E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009266 -0.000026190 0.000019174 2 6 -0.000007369 -0.000000164 0.000253172 3 6 0.000008824 0.000091752 0.000120453 4 6 0.000137303 -0.000202203 -0.000144345 5 6 -0.000005677 0.000054975 0.000168821 6 6 -0.000042740 0.000008203 -0.000076753 7 1 -0.000042839 0.000060770 -0.000123707 8 1 0.000008254 -0.000003635 -0.000023966 9 1 0.000017889 -0.000002076 -0.000119861 10 6 -0.000050711 0.000024469 -0.000378954 11 6 0.000082280 0.000020489 0.000043955 12 1 0.000000374 0.000011918 -0.000030124 13 1 -0.000002801 -0.000001391 0.000040823 14 1 -0.000031186 0.000026117 0.000099024 15 8 -0.000102433 -0.000149549 -0.000303606 16 8 0.000064013 0.000056918 0.000246192 17 16 -0.000026747 0.000045999 0.000128019 18 1 -0.000014108 -0.000016103 0.000129733 19 1 0.000016940 -0.000000297 -0.000048050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378954 RMS 0.000106504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208418 RMS 0.000068904 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.37D-05 DEPred=-2.09D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 5.0454D-01 1.8927D-01 Trust test= 1.61D+00 RLast= 6.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07010 Eigenvalues --- 0.07516 0.10064 0.11100 0.11508 0.11829 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23175 Eigenvalues --- 0.23669 0.24661 0.31269 0.32504 0.32738 Eigenvalues --- 0.32954 0.33070 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36487 0.39017 0.40416 Eigenvalues --- 0.41668 0.44338 0.45370 0.45859 0.46142 Eigenvalues --- 0.90468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.36984783D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.66996 -1.66996 Iteration 1 RMS(Cart)= 0.02674699 RMS(Int)= 0.00046216 Iteration 2 RMS(Cart)= 0.00054489 RMS(Int)= 0.00011012 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63801 R2 2.64433 0.00003 -0.00027 0.00006 -0.00017 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65444 R5 2.05659 0.00000 -0.00004 0.00006 0.00002 2.05661 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00029 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08876 R14 3.48218 -0.00013 -0.00015 -0.00084 -0.00105 3.48113 R15 2.10122 0.00012 -0.00030 0.00117 0.00087 2.10209 R16 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R17 2.70712 0.00006 -0.00036 -0.00003 -0.00034 2.70679 R18 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R19 3.17729 -0.00008 -0.00078 -0.00090 -0.00170 3.17559 R20 2.76631 0.00021 -0.00011 0.00068 0.00056 2.76688 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09187 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A5 2.09071 0.00000 -0.00041 -0.00019 -0.00058 2.09013 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09407 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00100 2.08272 A8 2.10516 0.00003 -0.00128 -0.00243 -0.00353 2.10163 A9 2.09403 -0.00009 0.00199 0.00259 0.00431 2.09834 A10 2.09519 0.00000 0.00015 -0.00019 -0.00002 2.09516 A11 2.07431 0.00005 0.00216 0.00187 0.00382 2.07813 A12 2.11291 -0.00005 -0.00218 -0.00174 -0.00373 2.10918 A13 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09465 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.96770 -0.00001 0.00036 -0.00226 -0.00181 1.96589 A20 1.96351 0.00018 0.00572 0.00482 0.01014 1.97364 A21 1.92454 -0.00015 -0.00292 -0.00169 -0.00450 1.92004 A22 1.87683 -0.00004 0.00065 -0.00126 -0.00044 1.87639 A23 1.82584 0.00006 -0.00098 0.00079 -0.00025 1.82559 A24 1.89912 -0.00006 -0.00339 -0.00066 -0.00398 1.89515 A25 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A26 1.90159 0.00008 0.00258 -0.00051 0.00187 1.90346 A27 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A28 1.91389 0.00000 -0.00187 0.00208 0.00026 1.91415 A29 1.90230 0.00001 -0.00036 0.00002 -0.00035 1.90195 A30 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79413 A31 2.09146 -0.00015 -0.00225 -0.00160 -0.00425 2.08720 A32 1.77312 0.00003 0.00114 0.00115 0.00165 1.77477 A33 1.80440 -0.00007 -0.00246 0.00008 -0.00228 1.80212 A34 1.91344 0.00002 -0.00346 0.00002 -0.00332 1.91012 D1 0.00471 -0.00001 0.00291 -0.00290 0.00003 0.00475 D2 3.13520 0.00005 -0.00492 0.00718 0.00227 3.13747 D3 -3.13526 -0.00002 0.00479 -0.00489 -0.00010 -3.13535 D4 -0.00477 0.00003 -0.00304 0.00518 0.00214 -0.00262 D5 0.00929 0.00001 0.00315 0.00069 0.00385 0.01314 D6 -3.13893 0.00002 0.00112 0.00190 0.00301 -3.13593 D7 -3.13393 0.00002 0.00128 0.00269 0.00398 -3.12995 D8 0.00103 0.00003 -0.00076 0.00389 0.00314 0.00417 D9 -0.01494 -0.00001 -0.00708 0.00130 -0.00580 -0.02074 D10 3.10121 -0.00002 -0.01816 0.00411 -0.01402 3.08719 D11 3.13778 -0.00007 0.00077 -0.00880 -0.00805 3.12973 D12 -0.02926 -0.00007 -0.01031 -0.00598 -0.01626 -0.04552 D13 0.01131 0.00003 0.00525 0.00247 0.00774 0.01905 D14 -3.08836 0.00002 0.00192 0.00405 0.00601 -3.08235 D15 -3.10500 0.00003 0.01629 -0.00025 0.01605 -3.08895 D16 0.07851 0.00002 0.01297 0.00133 0.01432 0.09283 D17 0.27560 0.00003 0.01657 0.01122 0.02787 0.30346 D18 2.40171 0.00011 0.02197 0.01149 0.03357 2.43528 D19 -1.75792 0.00005 0.01949 0.01275 0.03221 -1.72571 D20 -2.89159 0.00003 0.00540 0.01401 0.01950 -2.87209 D21 -0.76548 0.00011 0.01079 0.01428 0.02521 -0.74027 D22 1.35807 0.00005 0.00831 0.01554 0.02385 1.38192 D23 0.00257 -0.00003 0.00075 -0.00468 -0.00393 -0.00137 D24 -3.13763 0.00000 -0.00285 0.00115 -0.00169 -3.13932 D25 3.10129 -0.00001 0.00426 -0.00621 -0.00199 3.09931 D26 -0.03890 0.00001 0.00066 -0.00037 0.00026 -0.03864 D27 -1.26080 -0.00007 -0.01497 -0.00882 -0.02377 -1.28457 D28 0.86612 -0.00004 -0.01578 -0.00624 -0.02208 0.84403 D29 2.85283 -0.00003 -0.01367 -0.00853 -0.02222 2.83061 D30 1.92316 -0.00008 -0.01840 -0.00726 -0.02561 1.89755 D31 -2.23311 -0.00006 -0.01920 -0.00469 -0.02392 -2.25704 D32 -0.24640 -0.00005 -0.01709 -0.00697 -0.02406 -0.27046 D33 -0.01290 0.00001 -0.00497 0.00310 -0.00189 -0.01479 D34 3.13532 0.00000 -0.00294 0.00190 -0.00105 3.13427 D35 3.12729 -0.00002 -0.00138 -0.00273 -0.00413 3.12316 D36 -0.00767 -0.00002 0.00065 -0.00393 -0.00329 -0.01096 D37 0.50989 -0.00017 -0.02852 -0.02350 -0.05203 0.45786 D38 2.49369 -0.00016 -0.03266 -0.02305 -0.05579 2.43790 D39 2.68681 -0.00009 -0.02377 -0.02405 -0.04780 2.63900 D40 -1.61258 -0.00007 -0.02792 -0.02360 -0.05156 -1.66414 D41 -1.62805 -0.00006 -0.02623 -0.02409 -0.05024 -1.67828 D42 0.35575 -0.00004 -0.03038 -0.02364 -0.05399 0.30176 D43 -1.07013 -0.00002 -0.00978 -0.00869 -0.01831 -1.08844 D44 1.08728 -0.00002 -0.00976 -0.00713 -0.01684 1.07044 D45 3.10894 -0.00002 -0.01059 -0.00683 -0.01734 3.09160 D46 0.38058 0.00015 0.02782 0.02166 0.04943 0.43001 D47 -1.52023 0.00020 0.03123 0.02106 0.05236 -1.46788 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158502 0.001800 NO RMS Displacement 0.026722 0.001200 NO Predicted change in Energy=-3.886027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252457 0.564456 0.010958 2 6 0 1.038740 0.062532 0.183069 3 6 0 2.118441 0.939046 0.380730 4 6 0 1.888303 2.329470 0.378204 5 6 0 0.590429 2.824923 0.202897 6 6 0 -0.479840 1.944975 0.028416 7 1 0 3.583035 -0.653677 0.343164 8 1 0 -1.085784 -0.121494 -0.136025 9 1 0 1.206176 -1.012764 0.171979 10 6 0 3.480156 0.408122 0.632551 11 6 0 3.057417 3.262970 0.513062 12 1 0 0.414299 3.900076 0.199033 13 1 0 -1.488554 2.332997 -0.100791 14 1 0 3.466281 3.286064 1.541602 15 8 0 4.082528 2.864367 -0.404513 16 8 0 5.873989 1.423506 0.744497 17 16 0 4.796835 1.351715 -0.244630 18 1 0 3.699262 0.424018 1.723019 19 1 0 2.830110 4.299617 0.192130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395973 0.000000 3 C 2.428623 1.404672 0.000000 4 C 2.798749 2.428753 1.409343 0.000000 5 C 2.420126 2.798604 2.433717 1.400245 0.000000 6 C 1.399228 2.423550 2.808396 2.424519 1.396506 7 H 4.037971 2.648022 2.164073 3.431108 4.590863 8 H 1.089296 2.156221 3.414505 3.888040 3.406749 9 H 2.154336 1.088310 2.164571 3.417360 3.886894 10 C 3.787245 2.506388 1.483092 2.508040 3.791577 11 C 4.299924 3.798257 2.509942 1.502144 2.524701 12 H 3.406801 3.888049 3.421229 2.161387 1.089491 13 H 2.160592 3.409223 3.896841 3.410661 2.157866 14 H 4.855825 4.257902 2.944960 2.181418 3.205512 15 O 4.924866 4.178538 2.860263 2.390268 3.544751 16 O 6.229719 5.054413 3.804099 4.103734 5.493024 17 S 5.116684 3.996023 2.781217 3.131052 4.479339 18 H 4.308940 3.095238 2.136818 2.952769 4.211884 19 H 4.846284 4.600215 3.440273 2.191599 2.681606 6 7 8 9 10 6 C 0.000000 7 H 4.833116 0.000000 8 H 2.159746 4.723422 0.000000 9 H 3.407562 2.409919 2.478368 0.000000 10 C 4.290509 1.105326 4.660366 2.720667 0.000000 11 C 3.805809 3.955409 5.389065 4.671759 2.888450 12 H 2.156621 5.549624 4.305292 4.976324 4.667029 13 H 1.088466 5.902400 2.487567 4.304659 5.378755 14 H 4.433974 4.119641 5.928506 5.046173 3.018131 15 O 4.674175 3.631135 5.974856 4.861881 2.733403 16 O 6.415283 3.118370 7.183369 5.296383 2.602686 17 S 5.316937 2.416694 6.065258 4.319394 1.842134 18 H 4.759190 1.754689 5.162393 3.268876 1.112376 19 H 4.065331 5.012467 5.915078 5.555085 3.969920 11 12 13 14 15 11 C 0.000000 12 H 2.736894 0.000000 13 H 4.680546 2.483240 0.000000 14 H 1.107067 3.390294 5.306240 0.000000 15 O 1.432369 3.859127 5.604601 2.084455 0.000000 16 O 3.371983 6.019895 7.466507 3.146674 2.570143 17 S 2.693059 5.088969 6.363153 2.950034 1.680450 18 H 3.152080 5.019611 5.820990 2.877238 3.260152 19 H 1.108739 2.448637 4.754393 1.803629 1.996115 16 17 18 19 16 O 0.000000 17 S 1.464167 0.000000 18 H 2.585715 2.436582 0.000000 19 H 4.224017 3.570559 4.256679 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992952 -0.936468 -0.172312 2 6 0 -1.719038 -1.491992 -0.040874 3 6 0 -0.604518 -0.664331 0.173426 4 6 0 -0.782505 0.732623 0.229005 5 6 0 -2.063380 1.282059 0.094229 6 6 0 -3.168262 0.449701 -0.097198 7 1 0 0.798770 -2.307114 0.049908 8 1 0 -3.853424 -1.584920 -0.332511 9 1 0 -1.592118 -2.571433 -0.096718 10 6 0 0.739944 -1.254570 0.382228 11 6 0 0.422562 1.616390 0.381340 12 1 0 -2.199212 2.362269 0.135268 13 1 0 -4.163549 0.879394 -0.194796 14 1 0 0.847094 1.583590 1.403248 15 8 0 1.418436 1.217068 -0.567585 16 8 0 3.171467 -0.333190 0.495061 17 16 0 2.077944 -0.325992 -0.478562 18 1 0 0.975514 -1.290033 1.468796 19 1 0 0.229489 2.672617 0.104918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255127 0.6888848 0.5675377 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 341.0977311600 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_exo_product_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000465 0.000519 0.000744 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789507733701E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013317 -0.000057601 -0.000023200 2 6 -0.000087594 -0.000115372 0.000035246 3 6 -0.000028109 0.000447869 0.000295309 4 6 0.000139542 -0.000372864 -0.000140082 5 6 -0.000099271 0.000023545 -0.000148519 6 6 0.000033455 0.000050928 -0.000078082 7 1 0.000000481 -0.000041941 -0.000264428 8 1 0.000007657 0.000001957 0.000011871 9 1 -0.000016265 -0.000027405 0.000038993 10 6 0.000118010 0.000088965 -0.000288216 11 6 0.000092181 0.000206922 0.000320520 12 1 -0.000021689 -0.000003393 0.000042592 13 1 0.000004659 -0.000000196 0.000030337 14 1 -0.000041278 -0.000009762 0.000025528 15 8 -0.000131119 -0.000288898 -0.000331744 16 8 0.000403251 -0.000061128 0.000283460 17 16 -0.000375363 0.000105099 -0.000036047 18 1 -0.000018738 -0.000016460 0.000246625 19 1 0.000006873 0.000069735 -0.000020162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447869 RMS 0.000164994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485158 RMS 0.000087527 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.61D-05 DEPred=-3.89D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3390D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02066 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06694 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23116 Eigenvalues --- 0.23765 0.24752 0.31314 0.32578 0.32750 Eigenvalues --- 0.32955 0.33104 0.33558 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36575 0.38992 0.40427 Eigenvalues --- 0.41665 0.44434 0.45408 0.45869 0.46143 Eigenvalues --- 0.90832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.96278223D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35724 -0.58904 0.23180 Iteration 1 RMS(Cart)= 0.01028436 RMS(Int)= 0.00007522 Iteration 2 RMS(Cart)= 0.00008341 RMS(Int)= 0.00003299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63801 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65444 0.00015 0.00002 0.00055 0.00056 2.65500 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66290 R7 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R8 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.08876 0.00011 -0.00010 0.00044 0.00033 2.08910 R14 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R15 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R16 2.09205 0.00001 0.00023 -0.00012 0.00012 2.09217 R17 2.70679 0.00016 -0.00007 0.00023 0.00018 2.70696 R18 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R19 3.17559 -0.00005 -0.00050 -0.00042 -0.00092 3.17467 R20 2.76688 0.00049 0.00022 0.00055 0.00077 2.76765 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09187 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00008 0.00006 0.00013 2.09299 A4 2.09896 -0.00002 0.00028 0.00011 0.00038 2.09934 A5 2.09013 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09407 0.00002 -0.00012 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10163 -0.00014 -0.00108 -0.00121 -0.00223 2.09941 A9 2.09834 0.00008 0.00126 0.00136 0.00255 2.10090 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07813 0.00003 0.00106 0.00055 0.00155 2.07969 A12 2.10918 0.00000 -0.00103 -0.00045 -0.00143 2.10775 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.96589 -0.00003 -0.00070 -0.00104 -0.00170 1.96419 A20 1.97364 0.00001 0.00283 0.00145 0.00415 1.97779 A21 1.92004 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A22 1.87639 -0.00007 -0.00025 -0.00151 -0.00170 1.87470 A23 1.82559 0.00008 0.00005 0.00095 0.00098 1.82658 A24 1.89515 0.00006 -0.00095 0.00033 -0.00060 1.89455 A25 1.96472 0.00003 0.00007 0.00012 0.00018 1.96490 A26 1.90346 -0.00019 0.00031 -0.00120 -0.00094 1.90252 A27 1.97740 0.00004 -0.00041 0.00030 -0.00009 1.97731 A28 1.91415 0.00010 0.00035 0.00038 0.00074 1.91489 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79415 A31 2.08720 0.00007 -0.00121 -0.00038 -0.00170 2.08550 A32 1.77477 -0.00003 0.00043 0.00046 0.00069 1.77546 A33 1.80212 0.00007 -0.00047 0.00046 0.00002 1.80214 A34 1.91012 0.00013 -0.00071 0.00118 0.00051 1.91063 D1 0.00475 0.00000 -0.00039 0.00135 0.00096 0.00570 D2 3.13747 0.00002 0.00149 -0.00181 -0.00032 3.13716 D3 -3.13535 0.00000 -0.00070 0.00220 0.00150 -3.13385 D4 -0.00262 0.00001 0.00119 -0.00096 0.00023 -0.00240 D5 0.01314 -0.00002 0.00094 -0.00063 0.00031 0.01346 D6 -3.13593 0.00001 0.00092 0.00084 0.00176 -3.13416 D7 -3.12995 -0.00002 0.00125 -0.00148 -0.00023 -3.13018 D8 0.00417 0.00002 0.00123 -0.00001 0.00122 0.00539 D9 -0.02074 0.00003 -0.00109 -0.00038 -0.00147 -0.02222 D10 3.08719 0.00011 -0.00249 0.00144 -0.00105 3.08614 D11 3.12973 0.00001 -0.00298 0.00279 -0.00019 3.12954 D12 -0.04552 0.00009 -0.00438 0.00461 0.00023 -0.04528 D13 0.01905 -0.00004 0.00204 -0.00131 0.00073 0.01978 D14 -3.08235 -0.00003 0.00188 -0.00138 0.00051 -3.08184 D15 -3.08895 -0.00011 0.00347 -0.00307 0.00040 -3.08855 D16 0.09283 -0.00010 0.00332 -0.00314 0.00018 0.09301 D17 0.30346 0.00008 0.00766 0.00727 0.01495 0.31841 D18 2.43528 -0.00004 0.00894 0.00557 0.01455 2.44983 D19 -1.72571 0.00002 0.00880 0.00686 0.01565 -1.71007 D20 -2.87209 0.00016 0.00622 0.00908 0.01533 -2.85676 D21 -0.74027 0.00004 0.00751 0.00738 0.01492 -0.72535 D22 1.38192 0.00009 0.00737 0.00866 0.01602 1.39794 D23 -0.00137 0.00002 -0.00151 0.00204 0.00053 -0.00084 D24 -3.13932 -0.00001 -0.00021 -0.00164 -0.00185 -3.14116 D25 3.09931 0.00001 -0.00130 0.00213 0.00082 3.10013 D26 -0.03864 -0.00002 0.00000 -0.00155 -0.00155 -0.04020 D27 -1.28457 0.00000 -0.00641 0.00057 -0.00584 -1.29041 D28 0.84403 0.00001 -0.00570 0.00028 -0.00544 0.83859 D29 2.83061 -0.00004 -0.00604 0.00000 -0.00605 2.82456 D30 1.89755 0.00001 -0.00660 0.00049 -0.00609 1.89145 D31 -2.25704 0.00002 -0.00588 0.00020 -0.00569 -2.26273 D32 -0.27046 -0.00003 -0.00622 -0.00007 -0.00630 -0.27676 D33 -0.01479 0.00001 0.00002 -0.00107 -0.00106 -0.01585 D34 3.13427 -0.00003 0.00003 -0.00254 -0.00251 3.13176 D35 3.12316 0.00004 -0.00128 0.00260 0.00131 3.12447 D36 -0.01096 0.00001 -0.00126 0.00113 -0.00014 -0.01110 D37 0.45786 -0.00007 -0.01463 -0.00866 -0.02329 0.43457 D38 2.43790 0.00008 -0.01540 -0.00708 -0.02249 2.41541 D39 2.63900 -0.00016 -0.01378 -0.01013 -0.02390 2.61510 D40 -1.66414 0.00000 -0.01454 -0.00854 -0.02310 -1.68724 D41 -1.67828 -0.00008 -0.01430 -0.00961 -0.02389 -1.70217 D42 0.30176 0.00008 -0.01507 -0.00803 -0.02309 0.27867 D43 -1.08844 -0.00005 -0.00518 -0.00356 -0.00870 -1.09714 D44 1.07044 -0.00007 -0.00466 -0.00396 -0.00861 1.06183 D45 3.09160 -0.00002 -0.00472 -0.00347 -0.00817 3.08342 D46 0.43001 0.00011 0.01380 0.00740 0.02118 0.45119 D47 -1.46788 0.00000 0.01437 0.00628 0.02067 -1.44720 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.058822 0.001800 NO RMS Displacement 0.010280 0.001200 NO Predicted change in Energy=-7.039892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252924 0.564907 0.015002 2 6 0 1.038727 0.062867 0.182738 3 6 0 2.119622 0.939001 0.377651 4 6 0 1.889913 2.329293 0.374956 5 6 0 0.591441 2.824937 0.203129 6 6 0 -0.479804 1.945481 0.032947 7 1 0 3.582526 -0.653676 0.321436 8 1 0 -1.086939 -0.120928 -0.128407 9 1 0 1.205566 -1.012566 0.171572 10 6 0 3.480794 0.404171 0.625981 11 6 0 3.058283 3.264416 0.505985 12 1 0 0.415302 3.900095 0.200844 13 1 0 -1.488987 2.333845 -0.091173 14 1 0 3.466329 3.293368 1.534768 15 8 0 4.083625 2.861019 -0.409380 16 8 0 5.865198 1.436484 0.775625 17 16 0 4.805032 1.354301 -0.231487 18 1 0 3.695207 0.404647 1.718049 19 1 0 2.830454 4.299257 0.179117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395902 0.000000 3 C 2.429080 1.404968 0.000000 4 C 2.798995 2.428611 1.409143 0.000000 5 C 2.419933 2.798126 2.433629 1.400435 0.000000 6 C 1.399207 2.423347 2.808707 2.424838 1.396413 7 H 4.036028 2.646429 2.163301 3.430147 4.589263 8 H 1.089274 2.156165 3.414905 3.888265 3.406610 9 H 2.154096 1.088355 2.164851 3.417267 3.886460 10 C 3.786790 2.505323 1.483409 2.509983 3.793056 11 C 4.300291 3.799080 2.510997 1.502236 2.523921 12 H 3.406543 3.887583 3.421117 2.161530 1.089493 13 H 2.160618 3.409063 3.897107 3.410903 2.157768 14 H 4.856648 4.261147 2.948828 2.181672 3.202761 15 O 4.925229 4.177518 2.858475 2.389621 3.545676 16 O 6.226524 5.053034 3.799370 4.093963 5.483436 17 S 5.125116 4.003053 2.784772 3.133098 4.483973 18 H 4.302766 3.087212 2.136509 2.960954 4.217364 19 H 4.845567 4.599706 3.440351 2.191741 2.680928 6 7 8 9 10 6 C 0.000000 7 H 4.831291 0.000000 8 H 2.159791 4.721237 0.000000 9 H 3.407306 2.408568 2.478020 0.000000 10 C 4.291114 1.105503 4.659293 2.718509 0.000000 11 C 3.805445 3.957313 5.389422 4.673004 2.893772 12 H 2.156367 5.548214 4.305085 4.975903 4.668990 13 H 1.088432 5.900490 2.487759 4.304431 5.379282 14 H 4.432181 4.130960 5.929234 5.050784 3.028789 15 O 4.675334 3.624675 5.975423 4.860595 2.733400 16 O 6.408564 3.128201 7.181574 5.298574 2.602584 17 S 5.324369 2.414998 6.074722 4.326739 1.841631 18 H 4.758619 1.755925 5.153111 3.255518 1.112918 19 H 4.064411 5.011727 5.914268 5.554798 3.974207 11 12 13 14 15 11 C 0.000000 12 H 2.735425 0.000000 13 H 4.679768 2.482887 0.000000 14 H 1.107129 3.384706 5.302785 0.000000 15 O 1.432462 3.861172 5.606530 2.085112 0.000000 16 O 3.360478 6.008421 7.459265 3.127122 2.570513 17 S 2.691382 5.092908 6.371332 2.944786 1.679962 18 H 3.170654 5.027708 5.819877 2.903565 3.272703 19 H 1.108894 2.448012 4.753259 1.803868 1.996320 16 17 18 19 16 O 0.000000 17 S 1.464575 0.000000 18 H 2.581029 2.436031 0.000000 19 H 4.214376 3.569358 4.275991 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995930 -0.933381 -0.167169 2 6 0 -1.721981 -1.490552 -0.044061 3 6 0 -0.604923 -0.664888 0.166638 4 6 0 -0.780785 0.732010 0.225233 5 6 0 -2.061865 1.283224 0.097900 6 6 0 -3.168993 0.452847 -0.088405 7 1 0 0.794229 -2.308112 0.018110 8 1 0 -3.858110 -1.580549 -0.323168 9 1 0 -1.597008 -2.570132 -0.102422 10 6 0 0.738581 -1.260793 0.367629 11 6 0 0.424871 1.615919 0.372916 12 1 0 -2.196368 2.363442 0.142986 13 1 0 -4.164379 0.884003 -0.177825 14 1 0 0.851046 1.586459 1.394308 15 8 0 1.418266 1.212496 -0.577012 16 8 0 3.163257 -0.326693 0.515434 17 16 0 2.083852 -0.326577 -0.474447 18 1 0 0.971264 -1.313988 1.454650 19 1 0 0.231686 2.671380 0.093047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259766 0.6886177 0.5673989 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 341.0993275493 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_exo_product_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000170 0.000286 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789613328731E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070014 -0.000107343 -0.000024476 2 6 -0.000078547 -0.000069623 0.000141422 3 6 0.000039007 0.000330869 0.000113766 4 6 0.000106549 -0.000270131 -0.000123811 5 6 -0.000119370 0.000002165 0.000023666 6 6 0.000032621 0.000101025 -0.000018719 7 1 -0.000000257 -0.000035672 -0.000182886 8 1 0.000002991 0.000002949 -0.000013034 9 1 0.000003769 -0.000001618 0.000018725 10 6 0.000040145 0.000077043 -0.000025681 11 6 0.000004492 0.000154876 0.000227229 12 1 0.000008223 0.000003264 -0.000028998 13 1 -0.000002873 0.000001155 -0.000039909 14 1 -0.000029342 -0.000020541 -0.000025972 15 8 -0.000016950 -0.000219577 -0.000179963 16 8 0.000211691 -0.000051204 0.000158648 17 16 -0.000227348 0.000127090 -0.000086427 18 1 -0.000053339 -0.000017783 0.000046651 19 1 0.000008525 -0.000006945 0.000019770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330869 RMS 0.000107305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259458 RMS 0.000058183 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-05 DEPred=-7.04D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 8.4853D-01 2.3304D-01 Trust test= 1.50D+00 RLast= 7.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07506 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33467 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40389 Eigenvalues --- 0.41698 0.44166 0.45325 0.45857 0.46185 Eigenvalues --- 0.89769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.04280209D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77461 -0.66380 -0.57875 0.46794 Iteration 1 RMS(Cart)= 0.00773848 RMS(Int)= 0.00004052 Iteration 2 RMS(Cart)= 0.00004969 RMS(Int)= 0.00000738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00004 2.05839 R4 2.65500 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66290 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00008 0.00026 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R14 3.48018 -0.00007 -0.00081 0.00006 -0.00076 3.47942 R15 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R16 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R17 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R18 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R19 3.17467 -0.00009 -0.00068 -0.00039 -0.00107 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09828 -0.00002 -0.00016 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00008 -0.00014 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09941 -0.00014 -0.00175 -0.00058 -0.00233 2.09708 A9 2.10090 0.00009 0.00190 0.00057 0.00248 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A12 2.10775 0.00001 -0.00091 -0.00001 -0.00094 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09499 A19 1.96419 -0.00003 -0.00162 -0.00035 -0.00196 1.96223 A20 1.97779 -0.00001 0.00273 0.00050 0.00323 1.98102 A21 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A22 1.87470 -0.00005 -0.00155 -0.00060 -0.00213 1.87256 A23 1.82658 0.00005 0.00101 0.00037 0.00138 1.82795 A24 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A25 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A26 1.90252 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A27 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A28 1.91489 0.00006 0.00113 -0.00053 0.00058 1.91548 A29 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.79415 0.00002 -0.00023 0.00058 0.00034 1.79449 A31 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 A32 1.77546 -0.00004 0.00040 0.00012 0.00053 1.77600 A33 1.80214 0.00001 0.00046 -0.00057 -0.00012 1.80202 A34 1.91063 0.00009 0.00100 0.00006 0.00106 1.91169 D1 0.00570 -0.00003 -0.00007 -0.00111 -0.00118 0.00452 D2 3.13716 0.00002 0.00138 -0.00097 0.00041 3.13757 D3 -3.13385 -0.00005 -0.00019 -0.00159 -0.00178 -3.13563 D4 -0.00240 0.00001 0.00126 -0.00145 -0.00018 -0.00258 D5 0.01346 -0.00002 -0.00021 -0.00094 -0.00115 0.01230 D6 -3.13416 -0.00002 0.00138 -0.00232 -0.00093 -3.13510 D7 -3.13018 -0.00001 -0.00009 -0.00046 -0.00056 -3.13074 D8 0.00539 -0.00001 0.00150 -0.00184 -0.00034 0.00505 D9 -0.02222 0.00006 0.00020 0.00272 0.00292 -0.01929 D10 3.08614 0.00011 0.00272 0.00153 0.00424 3.09038 D11 3.12954 0.00001 -0.00126 0.00258 0.00133 3.13087 D12 -0.04528 0.00005 0.00127 0.00139 0.00264 -0.04264 D13 0.01978 -0.00005 -0.00005 -0.00231 -0.00236 0.01742 D14 -3.08184 -0.00004 0.00052 -0.00311 -0.00258 -3.08442 D15 -3.08855 -0.00008 -0.00248 -0.00109 -0.00359 -3.09214 D16 0.09301 -0.00008 -0.00191 -0.00189 -0.00381 0.08920 D17 0.31841 0.00006 0.01002 0.00467 0.01470 0.33311 D18 2.44983 -0.00003 0.00883 0.00399 0.01281 2.46264 D19 -1.71007 0.00002 0.01023 0.00457 0.01479 -1.69528 D20 -2.85676 0.00010 0.01252 0.00345 0.01598 -2.84079 D21 -0.72535 0.00001 0.01133 0.00277 0.01409 -0.71126 D22 1.39794 0.00007 0.01272 0.00335 0.01607 1.41401 D23 -0.00084 -0.00001 -0.00024 0.00029 0.00005 -0.00079 D24 -3.14116 0.00003 -0.00082 0.00205 0.00123 -3.13994 D25 3.10013 -0.00001 -0.00078 0.00110 0.00032 3.10045 D26 -0.04020 0.00003 -0.00136 0.00286 0.00150 -0.03870 D27 -1.29041 0.00002 -0.00296 0.00171 -0.00125 -1.29167 D28 0.83859 0.00002 -0.00224 0.00082 -0.00142 0.83716 D29 2.82456 0.00000 -0.00332 0.00158 -0.00173 2.82283 D30 1.89145 0.00002 -0.00240 0.00091 -0.00150 1.88995 D31 -2.26273 0.00003 -0.00168 0.00001 -0.00167 -2.26440 D32 -0.27676 0.00000 -0.00276 0.00078 -0.00198 -0.27874 D33 -0.01585 0.00004 0.00036 0.00135 0.00171 -0.01414 D34 3.13176 0.00004 -0.00123 0.00273 0.00149 3.13326 D35 3.12447 0.00000 0.00095 -0.00041 0.00054 3.12501 D36 -0.01110 0.00000 -0.00065 0.00097 0.00032 -0.01078 D37 0.43457 -0.00002 -0.01582 -0.00251 -0.01832 0.41624 D38 2.41541 0.00006 -0.01445 -0.00259 -0.01704 2.39838 D39 2.61510 -0.00010 -0.01715 -0.00307 -0.02023 2.59488 D40 -1.68724 -0.00001 -0.01579 -0.00315 -0.01894 -1.70618 D41 -1.70217 -0.00003 -0.01672 -0.00279 -0.01952 -1.72169 D42 0.27867 0.00006 -0.01536 -0.00287 -0.01823 0.26044 D43 -1.09714 -0.00002 -0.00602 -0.00099 -0.00703 -1.10417 D44 1.06183 -0.00004 -0.00580 -0.00166 -0.00747 1.05436 D45 3.08342 -0.00001 -0.00528 -0.00153 -0.00682 3.07660 D46 0.45119 0.00003 0.01409 0.00170 0.01579 0.46698 D47 -1.44720 0.00000 0.01307 0.00226 0.01532 -1.43188 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039940 0.001800 NO RMS Displacement 0.007735 0.001200 NO Predicted change in Energy=-4.052170D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253107 0.565103 0.019427 2 6 0 1.038455 0.063221 0.186991 3 6 0 2.120394 0.939497 0.377261 4 6 0 1.890916 2.329406 0.373584 5 6 0 0.592116 2.825111 0.202582 6 6 0 -0.479455 1.945925 0.034289 7 1 0 3.581604 -0.652490 0.300301 8 1 0 -1.087397 -0.120783 -0.121984 9 1 0 1.204941 -1.012304 0.177858 10 6 0 3.481459 0.401368 0.619882 11 6 0 3.058630 3.265656 0.502862 12 1 0 0.416371 3.900327 0.198405 13 1 0 -1.488478 2.334461 -0.090555 14 1 0 3.466642 3.296910 1.531490 15 8 0 4.083404 2.859607 -0.412274 16 8 0 5.858698 1.445526 0.796171 17 16 0 4.810136 1.357458 -0.223107 18 1 0 3.693632 0.387245 1.712566 19 1 0 2.830403 4.299677 0.173607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395742 0.000000 3 C 2.429346 1.405224 0.000000 4 C 2.799111 2.428394 1.408730 0.000000 5 C 2.419831 2.797766 2.433451 1.400659 0.000000 6 C 1.399330 2.423209 2.808868 2.425044 1.396265 7 H 4.033166 2.644369 2.162286 3.428629 4.586970 8 H 1.089255 2.156054 3.415166 3.888362 3.406523 9 H 2.153884 1.088373 2.165028 3.417001 3.886119 10 C 3.786072 2.503998 1.483559 2.511538 3.794334 11 C 4.300500 3.799535 2.511389 1.502276 2.523478 12 H 3.406458 3.887223 3.420847 2.161658 1.089493 13 H 2.160756 3.408952 3.897273 3.411122 2.157670 14 H 4.856505 4.261516 2.949919 2.181680 3.201795 15 O 4.925082 4.177392 2.857200 2.388658 3.545183 16 O 6.223555 5.051397 3.795586 4.086945 5.476540 17 S 5.130602 4.008592 2.787445 3.134098 4.486302 18 H 4.298267 3.079340 2.136142 2.968947 4.224055 19 H 4.845497 4.599871 3.440406 2.191939 2.680506 6 7 8 9 10 6 C 0.000000 7 H 4.828532 0.000000 8 H 2.159930 4.718115 0.000000 9 H 3.407187 2.406863 2.477807 0.000000 10 C 4.291552 1.105792 4.658053 2.715951 0.000000 11 C 3.805168 3.958080 5.389614 4.673621 2.897693 12 H 2.156184 5.545920 4.305031 4.975562 4.670667 13 H 1.088427 5.897489 2.487987 4.304346 5.379763 14 H 4.431530 4.138454 5.929071 5.051430 3.035690 15 O 4.674817 3.618616 5.975297 4.860607 2.733244 16 O 6.403363 3.135716 7.179455 5.299123 2.602424 17 S 5.328445 2.413118 6.080816 4.332895 1.841228 18 H 4.760332 1.757297 5.146057 3.241551 1.113183 19 H 4.063831 5.010420 5.914135 5.555114 3.977417 11 12 13 14 15 11 C 0.000000 12 H 2.734417 0.000000 13 H 4.679259 2.482717 0.000000 14 H 1.107035 3.383103 5.301939 0.000000 15 O 1.432658 3.860461 5.605814 2.085628 0.000000 16 O 3.352504 6.000192 7.453690 3.112916 2.571309 17 S 2.689985 5.094019 6.375316 2.940248 1.679397 18 H 3.186198 5.037348 5.822127 2.924118 3.283206 19 H 1.108917 2.446967 4.752325 1.803937 1.996765 16 17 18 19 16 O 0.000000 17 S 1.464980 0.000000 18 H 2.578226 2.436129 0.000000 19 H 4.207652 3.568386 4.291932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997752 -0.931244 -0.163204 2 6 0 -1.724251 -1.489678 -0.043028 3 6 0 -0.605163 -0.665161 0.163047 4 6 0 -0.779427 0.731442 0.223491 5 6 0 -2.060465 1.284140 0.099760 6 6 0 -3.168912 0.455357 -0.084693 7 1 0 0.790189 -2.307764 -0.011109 8 1 0 -3.860995 -1.577433 -0.317245 9 1 0 -1.600698 -2.569431 -0.101544 10 6 0 0.737706 -1.265749 0.355261 11 6 0 0.426622 1.615162 0.369505 12 1 0 -2.193524 2.364524 0.145153 13 1 0 -4.163855 0.887816 -0.172675 14 1 0 0.854205 1.585695 1.390206 15 8 0 1.417678 1.209945 -0.582396 16 8 0 3.157259 -0.323273 0.528791 17 16 0 2.087653 -0.326082 -0.472259 18 1 0 0.969005 -1.335711 1.441899 19 1 0 0.233583 2.670628 0.089461 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257678 0.6885829 0.5673919 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 341.1082233311 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_exo_product_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000106 0.000219 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668742514E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060145 -0.000077132 -0.000011704 2 6 -0.000098771 -0.000044109 -0.000001361 3 6 0.000050485 0.000112338 0.000030482 4 6 0.000022192 -0.000049545 -0.000026223 5 6 -0.000094934 -0.000008561 -0.000046145 6 6 0.000024389 0.000081521 0.000030317 7 1 0.000009796 -0.000017720 -0.000044256 8 1 -0.000011167 0.000008268 0.000009761 9 1 0.000005763 0.000003529 0.000035021 10 6 0.000009213 -0.000023630 0.000118441 11 6 -0.000046495 0.000066706 0.000046508 12 1 0.000014296 0.000005759 0.000003991 13 1 -0.000005999 -0.000009111 -0.000027984 14 1 0.000004601 -0.000009278 -0.000005089 15 8 0.000073506 -0.000061288 -0.000030575 16 8 0.000002178 -0.000014129 -0.000007217 17 16 -0.000016408 0.000094086 -0.000024165 18 1 -0.000019061 -0.000011516 -0.000079649 19 1 0.000016271 -0.000046188 0.000029846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118441 RMS 0.000045761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081669 RMS 0.000022791 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.54D-06 DEPred=-4.05D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 8.4853D-01 1.9456D-01 Trust test= 1.37D+00 RLast= 6.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16029 Eigenvalues --- 0.19197 0.21999 0.22215 0.22743 0.23126 Eigenvalues --- 0.23785 0.24542 0.31278 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33572 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38415 0.40340 Eigenvalues --- 0.41690 0.43963 0.45299 0.45833 0.46166 Eigenvalues --- 0.89674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.80787021D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52514 -0.66970 -0.03279 0.39597 -0.21862 Iteration 1 RMS(Cart)= 0.00229640 RMS(Int)= 0.00001545 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00001533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00032 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66191 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00025 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R14 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R16 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09708 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A9 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09499 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A20 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A21 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A22 1.87256 0.00000 -0.00071 0.00006 -0.00069 1.87188 A23 1.82795 0.00001 0.00050 -0.00012 0.00038 1.82833 A24 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A25 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A26 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A27 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A28 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A29 1.90225 0.00000 0.00010 -0.00009 0.00002 1.90227 A30 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A31 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 A32 1.77600 0.00001 0.00004 0.00022 0.00036 1.77635 A33 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A34 1.91169 0.00001 0.00062 -0.00019 0.00041 1.91210 D1 0.00452 0.00000 -0.00038 0.00007 -0.00032 0.00420 D2 3.13757 -0.00001 -0.00079 0.00033 -0.00045 3.13712 D3 -3.13563 0.00000 -0.00051 0.00020 -0.00031 -3.13594 D4 -0.00258 0.00000 -0.00091 0.00046 -0.00044 -0.00302 D5 0.01230 -0.00001 -0.00092 -0.00021 -0.00113 0.01117 D6 -3.13510 -0.00001 -0.00113 -0.00001 -0.00114 -3.13624 D7 -3.13074 -0.00001 -0.00080 -0.00034 -0.00114 -3.13188 D8 0.00505 -0.00001 -0.00101 -0.00014 -0.00115 0.00390 D9 -0.01929 0.00002 0.00185 0.00023 0.00209 -0.01721 D10 3.09038 0.00003 0.00249 0.00049 0.00298 3.09336 D11 3.13087 0.00002 0.00225 -0.00004 0.00222 3.13309 D12 -0.04264 0.00003 0.00289 0.00022 0.00311 -0.03953 D13 0.01742 -0.00002 -0.00203 -0.00039 -0.00242 0.01499 D14 -3.08442 -0.00003 -0.00224 -0.00074 -0.00299 -3.08742 D15 -3.09214 -0.00003 -0.00266 -0.00065 -0.00330 -3.09544 D16 0.08920 -0.00003 -0.00287 -0.00100 -0.00387 0.08533 D17 0.33311 0.00003 0.00278 0.00060 0.00337 0.33648 D18 2.46264 0.00001 0.00154 0.00079 0.00232 2.46496 D19 -1.69528 0.00001 0.00234 0.00069 0.00304 -1.69224 D20 -2.84079 0.00003 0.00342 0.00086 0.00427 -2.83652 D21 -0.71126 0.00001 0.00218 0.00105 0.00322 -0.70804 D22 1.41401 0.00002 0.00298 0.00095 0.00394 1.41795 D23 -0.00079 0.00001 0.00075 0.00025 0.00100 0.00021 D24 -3.13994 0.00001 0.00084 -0.00015 0.00068 -3.13925 D25 3.10045 0.00001 0.00096 0.00061 0.00157 3.10202 D26 -0.03870 0.00001 0.00105 0.00020 0.00126 -0.03744 D27 -1.29167 0.00002 0.00244 0.00026 0.00270 -1.28897 D28 0.83716 0.00002 0.00189 0.00052 0.00241 0.83958 D29 2.82283 0.00001 0.00212 0.00040 0.00252 2.82535 D30 1.88995 0.00001 0.00223 -0.00009 0.00213 1.89208 D31 -2.26440 0.00001 0.00167 0.00016 0.00184 -2.26256 D32 -0.27874 0.00001 0.00190 0.00005 0.00195 -0.27679 D33 -0.01414 0.00001 0.00074 0.00005 0.00079 -0.01335 D34 3.13326 0.00001 0.00095 -0.00015 0.00080 3.13405 D35 3.12501 0.00001 0.00065 0.00045 0.00110 3.12611 D36 -0.01078 0.00001 0.00086 0.00025 0.00111 -0.00967 D37 0.41624 0.00000 -0.00076 -0.00038 -0.00114 0.41510 D38 2.39838 0.00002 -0.00008 -0.00052 -0.00059 2.39778 D39 2.59488 -0.00001 -0.00180 -0.00023 -0.00203 2.59285 D40 -1.70618 0.00000 -0.00112 -0.00037 -0.00148 -1.70766 D41 -1.72169 0.00000 -0.00132 -0.00044 -0.00178 -1.72346 D42 0.26044 0.00001 -0.00064 -0.00059 -0.00123 0.25922 D43 -1.10417 0.00000 -0.00047 0.00021 -0.00027 -1.10445 D44 1.05436 0.00000 -0.00097 0.00040 -0.00058 1.05379 D45 3.07660 0.00000 -0.00071 0.00022 -0.00050 3.07611 D46 0.46698 -0.00002 0.00011 -0.00023 -0.00012 0.46686 D47 -1.43188 -0.00001 -0.00014 -0.00020 -0.00035 -1.43223 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010541 0.001800 NO RMS Displacement 0.002296 0.001200 NO Predicted change in Energy=-5.360162D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253223 0.564992 0.020720 2 6 0 1.038098 0.063240 0.189737 3 6 0 2.120355 0.939813 0.378045 4 6 0 1.890834 2.329600 0.373417 5 6 0 0.592129 2.825265 0.200528 6 6 0 -0.479315 1.946004 0.032503 7 1 0 3.581514 -0.651775 0.295476 8 1 0 -1.087705 -0.120921 -0.119436 9 1 0 1.204412 -1.012327 0.183436 10 6 0 3.481733 0.401217 0.618437 11 6 0 3.058389 3.265870 0.504475 12 1 0 0.416629 3.900521 0.195006 13 1 0 -1.488139 2.334373 -0.094554 14 1 0 3.466184 3.295375 1.533201 15 8 0 4.083349 2.860996 -0.411155 16 8 0 5.858999 1.445383 0.795484 17 16 0 4.810066 1.358856 -0.223609 18 1 0 3.694694 0.384109 1.710738 19 1 0 2.830364 4.300329 0.176905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428433 1.408620 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808933 2.425072 1.396182 7 H 4.032520 2.644124 2.162164 3.428275 4.586419 8 H 1.089257 2.156047 3.415304 3.888400 3.406498 9 H 2.153860 1.088369 2.165105 3.416980 3.886167 10 C 3.786025 2.503870 1.483652 2.511903 3.794795 11 C 4.300644 3.799668 2.511261 1.502319 2.523679 12 H 3.406586 3.887284 3.420815 2.161690 1.089498 13 H 2.160790 3.408920 3.897355 3.411228 2.157676 14 H 4.855572 4.259953 2.948612 2.181639 3.202689 15 O 4.925851 4.178764 2.857818 2.388526 3.544580 16 O 6.223714 5.051568 3.795697 4.087336 5.477040 17 S 5.130966 4.009641 2.787854 3.133800 4.485671 18 H 4.298247 3.077971 2.136216 2.971073 4.226805 19 H 4.846199 4.600576 3.440586 2.192055 2.680684 6 7 8 9 10 6 C 0.000000 7 H 4.827830 0.000000 8 H 2.159955 4.717580 0.000000 9 H 3.407263 2.406900 2.477930 0.000000 10 C 4.291805 1.105916 4.657988 2.715423 0.000000 11 C 3.805280 3.957939 5.389779 4.673679 2.898007 12 H 2.156214 5.545267 4.305101 4.975622 4.671112 13 H 1.088439 5.896658 2.487857 4.304359 5.380063 14 H 4.431688 4.138267 5.927917 5.049137 3.035324 15 O 4.674606 3.618110 5.976348 4.862556 2.733591 16 O 6.403670 3.136083 7.179630 5.299069 2.602504 17 S 5.328029 2.412763 6.081472 4.334621 1.841354 18 H 4.762178 1.757508 5.145477 3.237930 1.112999 19 H 4.064194 5.010151 5.914941 5.555905 3.977726 11 12 13 14 15 11 C 0.000000 12 H 2.734493 0.000000 13 H 4.679471 2.482903 0.000000 14 H 1.106998 3.384783 5.302682 0.000000 15 O 1.432775 3.859130 5.605270 2.085689 0.000000 16 O 3.352950 6.000639 7.454054 3.113240 2.571551 17 S 2.689829 5.092896 6.374612 2.939814 1.679201 18 H 3.188181 5.040665 5.824463 2.925612 3.284578 19 H 1.108784 2.446690 4.752698 1.803812 1.996864 16 17 18 19 16 O 0.000000 17 S 1.465025 0.000000 18 H 2.578413 2.436367 0.000000 19 H 4.207848 3.568178 4.293773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998023 -0.931131 -0.162457 2 6 0 -1.724844 -1.489791 -0.041030 3 6 0 -0.605308 -0.665213 0.163503 4 6 0 -0.779369 0.731318 0.223618 5 6 0 -2.060238 1.284359 0.098207 6 6 0 -3.168709 0.455783 -0.086397 7 1 0 0.789593 -2.307359 -0.016936 8 1 0 -3.861556 -1.577158 -0.315563 9 1 0 -1.601620 -2.569701 -0.097201 10 6 0 0.737690 -1.266528 0.353235 11 6 0 0.426719 1.614687 0.371855 12 1 0 -2.192867 2.364837 0.142738 13 1 0 -4.163414 0.888396 -0.176437 14 1 0 0.853979 1.582932 1.392583 15 8 0 1.417953 1.210896 -0.580644 16 8 0 3.157461 -0.324625 0.528030 17 16 0 2.087583 -0.325230 -0.472798 18 1 0 0.969601 -1.340020 1.439321 19 1 0 0.234143 2.670671 0.093981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254789 0.6885694 0.5673296 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 341.1009083280 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_exo_product_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 -0.000004 0.000042 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677483522E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.000039201 -0.000026159 0.000002231 2 6 -0.000039891 0.000012013 -0.000005079 3 6 0.000027037 0.000017644 -0.000010014 4 6 0.000014892 -0.000015945 0.000006300 5 6 -0.000030888 -0.000024912 0.000001622 6 6 0.000025260 0.000040193 0.000013747 7 1 0.000002144 0.000011246 0.000002423 8 1 -0.000006345 0.000005112 0.000005492 9 1 0.000007498 0.000003657 0.000002812 10 6 -0.000044510 -0.000005787 0.000041006 11 6 -0.000042152 -0.000010041 -0.000034949 12 1 0.000009884 -0.000000295 -0.000005262 13 1 0.000000230 -0.000006943 -0.000008812 14 1 0.000007388 -0.000005733 0.000009237 15 8 0.000031521 -0.000007861 0.000019750 16 8 -0.000043480 0.000000215 -0.000032213 17 16 0.000032352 0.000024215 0.000011074 18 1 0.000008247 -0.000004420 -0.000027785 19 1 0.000001612 -0.000006197 0.000008419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044510 RMS 0.000020646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053527 RMS 0.000010846 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.74D-07 DEPred=-5.36D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.42D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06424 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32521 0.32693 Eigenvalues --- 0.32967 0.33074 0.33637 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36628 0.38089 0.40371 Eigenvalues --- 0.41700 0.43768 0.45227 0.45795 0.46239 Eigenvalues --- 0.90296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.21713294D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23140 -0.25788 -0.04002 0.08531 -0.01880 Iteration 1 RMS(Cart)= 0.00052094 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66191 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.10326 -0.00003 -0.00015 0.00002 -0.00013 2.10314 R16 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09534 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A22 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A24 1.89521 -0.00001 0.00003 -0.00005 -0.00002 1.89519 A25 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A28 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A31 2.08404 -0.00001 0.00005 0.00000 0.00004 2.08408 A32 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A33 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A34 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 D1 0.00420 0.00000 -0.00011 0.00020 0.00009 0.00430 D2 3.13712 0.00000 -0.00005 0.00005 0.00000 3.13712 D3 -3.13594 0.00000 -0.00013 0.00023 0.00010 -3.13583 D4 -0.00302 0.00000 -0.00007 0.00009 0.00001 -0.00301 D5 0.01117 0.00000 -0.00018 -0.00011 -0.00028 0.01089 D6 -3.13624 -0.00001 -0.00030 -0.00009 -0.00039 -3.13662 D7 -3.13188 0.00000 -0.00016 -0.00014 -0.00030 -3.13217 D8 0.00390 -0.00001 -0.00028 -0.00012 -0.00040 0.00351 D9 -0.01721 0.00000 0.00039 -0.00013 0.00027 -0.01694 D10 3.09336 0.00000 0.00038 -0.00010 0.00029 3.09365 D11 3.13309 0.00000 0.00034 0.00002 0.00036 3.13344 D12 -0.03953 0.00000 0.00033 0.00005 0.00038 -0.03915 D13 0.01499 0.00000 -0.00040 -0.00004 -0.00044 0.01456 D14 -3.08742 0.00000 -0.00054 -0.00005 -0.00059 -3.08801 D15 -3.09544 0.00000 -0.00039 -0.00006 -0.00046 -3.09590 D16 0.08533 0.00000 -0.00054 -0.00007 -0.00061 0.08472 D17 0.33648 0.00001 -0.00008 0.00018 0.00010 0.33658 D18 2.46496 0.00001 -0.00014 0.00006 -0.00008 2.46489 D19 -1.69224 0.00000 -0.00012 0.00011 -0.00001 -1.69225 D20 -2.83652 0.00000 -0.00009 0.00021 0.00012 -2.83640 D21 -0.70804 0.00000 -0.00015 0.00009 -0.00006 -0.70810 D22 1.41795 0.00000 -0.00013 0.00014 0.00001 1.41795 D23 0.00021 0.00000 0.00012 0.00013 0.00025 0.00046 D24 -3.13925 0.00000 0.00022 0.00009 0.00031 -3.13894 D25 3.10202 0.00000 0.00026 0.00014 0.00040 3.10242 D26 -0.03744 0.00001 0.00036 0.00010 0.00046 -0.03698 D27 -1.28897 0.00001 0.00060 0.00009 0.00069 -1.28828 D28 0.83958 0.00000 0.00054 -0.00001 0.00053 0.84011 D29 2.82535 0.00001 0.00061 0.00011 0.00072 2.82607 D30 1.89208 0.00000 0.00046 0.00008 0.00053 1.89261 D31 -2.26256 0.00000 0.00040 -0.00002 0.00038 -2.26218 D32 -0.27679 0.00001 0.00047 0.00010 0.00057 -0.27622 D33 -0.01335 0.00000 0.00017 -0.00006 0.00011 -0.01324 D34 3.13405 0.00000 0.00029 -0.00008 0.00022 3.13427 D35 3.12611 0.00000 0.00008 -0.00002 0.00005 3.12616 D36 -0.00967 0.00000 0.00020 -0.00004 0.00016 -0.00951 D37 0.41510 0.00000 0.00079 -0.00001 0.00078 0.41588 D38 2.39778 0.00000 0.00076 -0.00005 0.00071 2.39849 D39 2.59285 0.00000 0.00076 -0.00011 0.00065 2.59350 D40 -1.70766 0.00000 0.00073 -0.00015 0.00058 -1.70708 D41 -1.72346 0.00000 0.00075 -0.00018 0.00058 -1.72289 D42 0.25922 -0.00001 0.00072 -0.00021 0.00051 0.25972 D43 -1.10445 0.00001 0.00036 0.00013 0.00049 -1.10396 D44 1.05379 0.00000 0.00032 0.00002 0.00034 1.05413 D45 3.07611 0.00000 0.00028 0.00003 0.00031 3.07642 D46 0.46686 -0.00002 -0.00092 -0.00010 -0.00102 0.46584 D47 -1.43223 0.00000 -0.00088 -0.00006 -0.00093 -1.43316 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002070 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-3.868047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253212 0.564968 0.020886 2 6 0 1.038040 0.063246 0.190101 3 6 0 2.120318 0.939859 0.378159 4 6 0 1.890781 2.329590 0.373394 5 6 0 0.592136 2.825258 0.200098 6 6 0 -0.479255 1.946015 0.032101 7 1 0 3.581501 -0.651618 0.295447 8 1 0 -1.087773 -0.120911 -0.118983 9 1 0 1.204389 -1.012314 0.184252 10 6 0 3.481706 0.401357 0.618401 11 6 0 3.058261 3.265808 0.504949 12 1 0 0.416767 3.900530 0.194196 13 1 0 -1.488038 2.334314 -0.095481 14 1 0 3.465961 3.294722 1.533751 15 8 0 4.083421 2.861427 -0.410685 16 8 0 5.859249 1.444911 0.794389 17 16 0 4.809783 1.359031 -0.224151 18 1 0 3.695051 0.384294 1.710560 19 1 0 2.830281 4.300434 0.177969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157665 14 H 4.855159 4.259417 2.948140 2.181537 3.202796 15 O 4.926091 4.179128 2.858054 2.388578 3.544494 16 O 6.223727 5.051556 3.795778 4.087620 5.477318 17 S 5.130741 4.009577 2.787778 3.133628 4.485350 18 H 4.298420 3.078079 2.136288 2.971124 4.227041 19 H 4.846268 4.600656 3.440580 2.192049 2.680658 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717576 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673544 2.897802 12 H 2.156214 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.431557 4.137674 5.927442 5.048407 3.034744 15 O 4.674619 3.618292 5.976679 4.862988 2.733684 16 O 6.403813 3.135684 7.179635 5.298862 2.602439 17 S 5.327678 2.412751 6.081321 4.334621 1.841419 18 H 4.762460 1.757428 5.145665 3.237827 1.112932 19 H 4.064185 5.010086 5.915033 5.555975 3.977580 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.107019 3.385114 5.302725 0.000000 15 O 1.432782 3.858752 5.605209 2.085625 0.000000 16 O 3.353353 6.000908 7.454229 3.113885 2.571436 17 S 2.689836 5.092428 6.374189 2.939894 1.679164 18 H 3.187808 5.040874 5.824841 2.924779 3.284311 19 H 1.108757 2.446474 4.752713 1.803800 1.996901 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 2.578378 2.436359 0.000000 19 H 4.208162 3.568191 4.293345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097763 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861564 -1.577177 -0.315304 9 1 0 -1.601598 -2.569752 -0.096420 10 6 0 0.737670 -1.266434 0.353372 11 6 0 0.426614 1.614561 0.372511 12 1 0 -2.192703 2.364848 0.141917 13 1 0 -4.163277 0.888362 -0.177551 14 1 0 0.853677 1.582200 1.393324 15 8 0 1.418140 1.211264 -0.579902 16 8 0 3.157665 -0.325123 0.527278 17 16 0 2.087369 -0.325065 -0.473043 18 1 0 0.969879 -1.339907 1.439327 19 1 0 0.234129 2.670691 0.095233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 0.5673346 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 341.1030299353 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_exo_product_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000003 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677986430E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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 0.000007444 -0.000020848 -0.000001948 2 6 -0.000023341 -0.000008582 0.000000196 3 6 0.000016783 0.000002899 0.000000422 4 6 0.000018549 -0.000005429 0.000004747 5 6 -0.000023814 0.000006355 -0.000000420 6 6 -0.000003677 0.000021291 0.000001094 7 1 0.000002825 -0.000001455 0.000002074 8 1 -0.000003503 0.000000956 0.000001842 9 1 0.000003193 -0.000001990 -0.000003337 10 6 -0.000012758 -0.000008830 0.000002859 11 6 -0.000005834 0.000000859 -0.000014996 12 1 0.000001779 0.000003251 -0.000002026 13 1 -0.000002150 -0.000002477 -0.000000684 14 1 0.000004753 0.000001426 0.000008741 15 8 0.000008034 0.000002944 0.000004852 16 8 -0.000011572 0.000000075 -0.000012570 17 16 0.000015769 0.000008266 0.000009694 18 1 0.000005413 -0.000000017 -0.000000545 19 1 0.000002108 0.000001307 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023814 RMS 0.000008791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025319 RMS 0.000005072 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.03D-08 DEPred=-3.87D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01331 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09947 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15442 0.16000 0.16002 0.16009 Eigenvalues --- 0.18812 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24545 0.31495 0.31844 0.32696 Eigenvalues --- 0.32954 0.33247 0.34025 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36294 0.37993 0.40569 Eigenvalues --- 0.41686 0.43136 0.44992 0.45804 0.50549 Eigenvalues --- 0.88077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.42390047D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02044 0.02205 -0.06619 0.03066 -0.00695 Iteration 1 RMS(Cart)= 0.00007646 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R16 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R18 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R19 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00002 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09534 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A22 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A23 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A25 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A28 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A30 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A31 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 A32 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 D1 0.00430 0.00000 0.00002 0.00001 0.00003 0.00432 D2 3.13712 0.00000 -0.00003 0.00011 0.00008 3.13720 D3 -3.13583 0.00000 0.00004 0.00000 0.00005 -3.13579 D4 -0.00301 0.00000 -0.00001 0.00011 0.00010 -0.00291 D5 0.01089 0.00000 -0.00002 -0.00001 -0.00003 0.01085 D6 -3.13662 0.00000 -0.00002 -0.00005 -0.00007 -3.13669 D7 -3.13217 0.00000 -0.00004 -0.00001 -0.00005 -3.13222 D8 0.00351 0.00000 -0.00004 -0.00005 -0.00009 0.00342 D9 -0.01694 0.00000 0.00001 0.00000 0.00002 -0.01692 D10 3.09365 0.00000 0.00002 -0.00001 0.00001 3.09366 D11 3.13344 0.00000 0.00007 -0.00010 -0.00004 3.13341 D12 -0.03915 0.00000 0.00008 -0.00012 -0.00004 -0.03919 D13 0.01456 0.00000 -0.00005 0.00000 -0.00005 0.01450 D14 -3.08801 0.00000 -0.00007 -0.00001 -0.00008 -3.08809 D15 -3.09590 0.00000 -0.00006 0.00001 -0.00005 -3.09595 D16 0.08472 0.00000 -0.00009 0.00001 -0.00008 0.08464 D17 0.33658 0.00000 -0.00010 0.00012 0.00002 0.33660 D18 2.46489 0.00000 -0.00011 0.00014 0.00003 2.46492 D19 -1.69225 0.00000 -0.00011 0.00010 -0.00001 -1.69226 D20 -2.83640 0.00000 -0.00009 0.00010 0.00001 -2.83639 D21 -0.70810 0.00000 -0.00009 0.00012 0.00003 -0.70807 D22 1.41795 0.00000 -0.00010 0.00009 -0.00002 1.41794 D23 0.00046 0.00000 0.00005 0.00000 0.00005 0.00051 D24 -3.13894 0.00000 -0.00001 0.00010 0.00010 -3.13885 D25 3.10242 0.00000 0.00007 0.00001 0.00008 3.10250 D26 -0.03698 0.00000 0.00002 0.00011 0.00013 -0.03685 D27 -1.28828 0.00000 0.00012 -0.00007 0.00005 -1.28824 D28 0.84011 0.00000 0.00011 -0.00009 0.00002 0.84013 D29 2.82607 0.00000 0.00012 -0.00006 0.00007 2.82614 D30 1.89261 0.00000 0.00009 -0.00008 0.00001 1.89263 D31 -2.26218 0.00000 0.00009 -0.00010 -0.00001 -2.26219 D32 -0.27622 0.00000 0.00010 -0.00006 0.00003 -0.27619 D33 -0.01324 0.00000 -0.00001 0.00001 0.00000 -0.01324 D34 3.13427 0.00000 -0.00001 0.00005 0.00003 3.13430 D35 3.12616 0.00000 0.00004 -0.00009 -0.00005 3.12611 D36 -0.00951 0.00000 0.00004 -0.00006 -0.00001 -0.00953 D37 0.41588 0.00000 0.00024 -0.00013 0.00011 0.41600 D38 2.39849 0.00000 0.00024 -0.00013 0.00011 2.39860 D39 2.59350 0.00000 0.00024 -0.00009 0.00015 2.59364 D40 -1.70708 0.00000 0.00024 -0.00009 0.00014 -1.70693 D41 -1.72289 0.00000 0.00023 -0.00014 0.00009 -1.72279 D42 0.25972 0.00000 0.00023 -0.00014 0.00009 0.25982 D43 -1.10396 0.00000 0.00010 0.00006 0.00017 -1.10379 D44 1.05413 0.00000 0.00010 0.00005 0.00015 1.05428 D45 3.07642 0.00000 0.00009 0.00002 0.00011 3.07653 D46 0.46584 0.00000 -0.00025 0.00004 -0.00021 0.46563 D47 -1.43316 0.00000 -0.00025 0.00003 -0.00022 -1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.494792D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(17,10,18) 108.5863 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5738 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.741 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.8278 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.409 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.781 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5137 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.2426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8131 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4388 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6133 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8262 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8284 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.4236 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.5964 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.8084 -DE/DX = 0.0 ! ! D41 D(18,10,17,15) -98.7141 -DE/DX = 0.0 ! ! D42 D(18,10,17,16) 14.8811 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2523 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.3972 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) 176.2657 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.6905 -DE/DX = 0.0 ! ! D47 D(11,15,17,16) -82.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253212 0.564968 0.020886 2 6 0 1.038040 0.063246 0.190101 3 6 0 2.120318 0.939859 0.378159 4 6 0 1.890781 2.329590 0.373394 5 6 0 0.592136 2.825258 0.200098 6 6 0 -0.479255 1.946015 0.032101 7 1 0 3.581501 -0.651618 0.295447 8 1 0 -1.087773 -0.120911 -0.118983 9 1 0 1.204389 -1.012314 0.184252 10 6 0 3.481706 0.401357 0.618401 11 6 0 3.058261 3.265808 0.504949 12 1 0 0.416767 3.900530 0.194196 13 1 0 -1.488038 2.334314 -0.095481 14 1 0 3.465961 3.294722 1.533751 15 8 0 4.083421 2.861427 -0.410685 16 8 0 5.859249 1.444911 0.794389 17 16 0 4.809783 1.359031 -0.224151 18 1 0 3.695051 0.384294 1.710560 19 1 0 2.830281 4.300434 0.177969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157665 14 H 4.855159 4.259417 2.948140 2.181537 3.202796 15 O 4.926091 4.179128 2.858054 2.388578 3.544494 16 O 6.223727 5.051556 3.795778 4.087620 5.477318 17 S 5.130741 4.009577 2.787778 3.133628 4.485350 18 H 4.298420 3.078079 2.136288 2.971124 4.227041 19 H 4.846268 4.600656 3.440580 2.192049 2.680658 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717576 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673544 2.897802 12 H 2.156214 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.431557 4.137674 5.927442 5.048407 3.034744 15 O 4.674619 3.618292 5.976679 4.862988 2.733684 16 O 6.403813 3.135684 7.179635 5.298862 2.602439 17 S 5.327678 2.412751 6.081321 4.334621 1.841419 18 H 4.762460 1.757428 5.145665 3.237827 1.112932 19 H 4.064185 5.010086 5.915033 5.555975 3.977580 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.107019 3.385114 5.302725 0.000000 15 O 1.432782 3.858752 5.605209 2.085625 0.000000 16 O 3.353353 6.000908 7.454229 3.113885 2.571436 17 S 2.689836 5.092428 6.374189 2.939894 1.679164 18 H 3.187808 5.040874 5.824841 2.924779 3.284311 19 H 1.108757 2.446474 4.752713 1.803800 1.996901 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 2.578378 2.436359 0.000000 19 H 4.208162 3.568191 4.293345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097763 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861564 -1.577177 -0.315304 9 1 0 -1.601598 -2.569752 -0.096420 10 6 0 0.737670 -1.266434 0.353372 11 6 0 0.426614 1.614561 0.372511 12 1 0 -2.192703 2.364848 0.141917 13 1 0 -4.163277 0.888362 -0.177551 14 1 0 0.853677 1.582200 1.393324 15 8 0 1.418140 1.211264 -0.579902 16 8 0 3.157665 -0.325123 0.527278 17 16 0 2.087369 -0.325065 -0.473043 18 1 0 0.969879 -1.339907 1.439327 19 1 0 0.234129 2.670691 0.095233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 0.5673346 ********************************************************************** 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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100437 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.138400 15 O -0.558790 16 O -0.703598 17 S 1.220339 18 H 0.209158 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100437 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558790 16 O -0.703598 17 S 1.220339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030299353D+02 E-N=-6.104234715668D+02 KE=-3.436857093379D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8O2S1|QL2415|21-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.2532119286,0.5649680206,0.0208862642|C,1.03804 02609,0.0632457536,0.1901014949|C,2.1203180985,0.9398588264,0.37815941 74|C,1.890780553,2.3295902104,0.3733937504|C,0.592135659,2.8252575818, 0.2000981313|C,-0.479255457,1.9460151304,0.0321005662|H,3.5815011359,- 0.6516183744,0.2954471212|H,-1.0877733877,-0.1209107146,-0.1189827032| H,1.2043892461,-1.0123142795,0.1842519543|C,3.4817056029,0.4013567539, 0.6184013802|C,3.0582605239,3.2658076835,0.5049488892|H,0.4167674136,3 .9005301062,0.1941964437|H,-1.4880381842,2.3343135122,-0.095481052|H,3 .4659612282,3.2947217328,1.5337512469|O,4.0834214599,2.8614273495,-0.4 106845751|O,5.859248786,1.444911401,0.7943885322|S,4.8097834799,1.3590 306988,-0.2241510453|H,3.6950507291,0.3842943486,1.7105595873|H,2.8302 807804,4.3004342588,0.1779685961||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0789678|RMSD=6.731e-009|RMSF=8.791e-006|Dipole=-1.5400819,-0.4387 201,-0.3393349|PG=C01 [X(C8H8O2S1)]||@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 12:18:30 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_exo_product_pm6_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2532119286,0.5649680206,0.0208862642 C,0,1.0380402609,0.0632457536,0.1901014949 C,0,2.1203180985,0.9398588264,0.3781594174 C,0,1.890780553,2.3295902104,0.3733937504 C,0,0.592135659,2.8252575818,0.2000981313 C,0,-0.479255457,1.9460151304,0.0321005662 H,0,3.5815011359,-0.6516183744,0.2954471212 H,0,-1.0877733877,-0.1209107146,-0.1189827032 H,0,1.2043892461,-1.0123142795,0.1842519543 C,0,3.4817056029,0.4013567539,0.6184013802 C,0,3.0582605239,3.2658076835,0.5049488892 H,0,0.4167674136,3.9005301062,0.1941964437 H,0,-1.4880381842,2.3343135122,-0.095481052 H,0,3.4659612282,3.2947217328,1.5337512469 O,0,4.0834214599,2.8614273495,-0.4106845751 O,0,5.859248786,1.444911401,0.7943885322 S,0,4.8097834799,1.3590306988,-0.2241510453 H,0,3.6950507291,0.3842943486,1.7105595873 H,0,2.8302807804,4.3004342588,0.1779685961 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9621 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9423 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0539 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4028 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.9 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 107.2465 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(17,10,18) 108.5863 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5738 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9169 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 113.3231 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.741 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(15,11,19) 102.8278 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 119.409 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 101.781 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 103.24 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.5521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7437 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4601 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2532 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5331 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2433 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3821 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2849 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 141.2275 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -96.9588 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5137 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 81.2426 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.848 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7557 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1187 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8131 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1349 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 161.9219 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4388 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6133 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -15.8262 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7585 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.116 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 23.8284 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) 137.4236 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) 148.5964 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) -97.8084 calculate D2E/DX2 analytically ! ! D41 D(18,10,17,15) -98.7141 calculate D2E/DX2 analytically ! ! D42 D(18,10,17,16) 14.8811 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -63.2523 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 60.3972 calculate D2E/DX2 analytically ! ! D45 D(19,11,15,17) 176.2657 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) 26.6905 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) -82.1143 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253212 0.564968 0.020886 2 6 0 1.038040 0.063246 0.190101 3 6 0 2.120318 0.939859 0.378159 4 6 0 1.890781 2.329590 0.373394 5 6 0 0.592136 2.825258 0.200098 6 6 0 -0.479255 1.946015 0.032101 7 1 0 3.581501 -0.651618 0.295447 8 1 0 -1.087773 -0.120911 -0.118983 9 1 0 1.204389 -1.012314 0.184252 10 6 0 3.481706 0.401357 0.618401 11 6 0 3.058261 3.265808 0.504949 12 1 0 0.416767 3.900530 0.194196 13 1 0 -1.488038 2.334314 -0.095481 14 1 0 3.465961 3.294722 1.533751 15 8 0 4.083421 2.861427 -0.410685 16 8 0 5.859249 1.444911 0.794389 17 16 0 4.809783 1.359031 -0.224151 18 1 0 3.695051 0.384294 1.710560 19 1 0 2.830281 4.300434 0.177969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.032430 2.644111 2.162105 3.428151 4.586291 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411199 2.157665 14 H 4.855159 4.259417 2.948140 2.181537 3.202796 15 O 4.926091 4.179128 2.858054 2.388578 3.544494 16 O 6.223727 5.051556 3.795778 4.087620 5.477318 17 S 5.130741 4.009577 2.787778 3.133628 4.485350 18 H 4.298420 3.078079 2.136288 2.971124 4.227041 19 H 4.846268 4.600656 3.440580 2.192049 2.680658 6 7 8 9 10 6 C 0.000000 7 H 4.827711 0.000000 8 H 2.159931 4.717576 0.000000 9 H 3.407275 2.406892 2.478016 0.000000 10 C 4.291728 1.105900 4.657965 2.715349 0.000000 11 C 3.805188 3.957764 5.389689 4.673544 2.897802 12 H 2.156214 5.545074 4.305080 4.975589 4.670975 13 H 1.088437 5.896511 2.487748 4.304339 5.379991 14 H 4.431557 4.137674 5.927442 5.048407 3.034744 15 O 4.674619 3.618292 5.976679 4.862988 2.733684 16 O 6.403813 3.135684 7.179635 5.298862 2.602439 17 S 5.327678 2.412751 6.081321 4.334621 1.841419 18 H 4.762460 1.757428 5.145665 3.237827 1.112932 19 H 4.064185 5.010086 5.915033 5.555975 3.977580 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482988 0.000000 14 H 1.107019 3.385114 5.302725 0.000000 15 O 1.432782 3.858752 5.605209 2.085625 0.000000 16 O 3.353353 6.000908 7.454229 3.113885 2.571436 17 S 2.689836 5.092428 6.374189 2.939894 1.679164 18 H 3.187808 5.040874 5.824841 2.924779 3.284311 19 H 1.108757 2.446474 4.752713 1.803800 1.996901 16 17 18 19 16 O 0.000000 17 S 1.464983 0.000000 18 H 2.578378 2.436359 0.000000 19 H 4.208162 3.568191 4.293345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997966 -0.931182 -0.162412 2 6 0 -1.724863 -1.489828 -0.040693 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -0.779400 0.731273 0.223673 5 6 0 -2.060203 1.284342 0.097763 6 6 0 -3.168611 0.455790 -0.086912 7 1 0 0.789611 -2.307245 -0.016803 8 1 0 -3.861564 -1.577177 -0.315304 9 1 0 -1.601598 -2.569752 -0.096420 10 6 0 0.737670 -1.266434 0.353372 11 6 0 0.426614 1.614561 0.372511 12 1 0 -2.192703 2.364848 0.141917 13 1 0 -4.163277 0.888362 -0.177551 14 1 0 0.853677 1.582200 1.393324 15 8 0 1.418140 1.211264 -0.579902 16 8 0 3.157665 -0.325123 0.527278 17 16 0 2.087369 -0.325065 -0.473043 18 1 0 0.969879 -1.339907 1.439327 19 1 0 0.234129 2.670691 0.095233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885918 0.5673346 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 341.1030299353 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: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex3\diels-alder rex\lqe_ex3_exo_product_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677986427E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-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=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-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=4.14D-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 -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.811360 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861600 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558790 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.703598 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779661 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790842 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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.845418 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.188640 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.138400 15 O -0.558790 16 O -0.703598 17 S 1.220339 18 H 0.209158 19 H 0.154582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 O -0.558790 16 O -0.703598 17 S 1.220339 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210339 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.214073 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.108385 15 O -0.760381 16 O -0.817162 17 S 1.587655 18 H 0.207808 19 H 0.129596 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210339 4 C -0.146029 5 C 0.067778 6 C -0.069595 10 C -0.399112 11 C 0.339582 15 O -0.760381 16 O -0.817162 17 S 1.587655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030299353D+02 E-N=-6.104234715860D+02 KE=-3.436857093335D+01 Exact polarizability: 142.008 -3.483 102.852 8.207 -0.303 38.575 Approx polarizability: 106.383 -5.825 95.491 10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3019 -1.2631 -0.9287 0.0705 0.3025 0.7645 Low frequencies --- 46.1230 115.6795 147.1053 Diagonal vibrational polarizability: 36.8174192 35.3994441 54.1960772 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 -- 46.1230 115.6795 147.1053 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 16 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 17 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 18 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 19 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 4 5 6 A A A Frequencies -- 236.6985 270.8253 296.5539 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 15 8 -0.04 0.02 -0.07 0.04 0.10 -0.04 0.21 0.13 0.16 16 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 17 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 18 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 19 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8774 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.16 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.38 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 -0.08 -0.11 0.07 0.19 0.00 0.09 -0.02 -0.10 0.15 16 8 0.02 0.07 -0.05 -0.08 0.11 0.05 -0.08 0.03 0.06 17 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 18 1 -0.06 -0.42 -0.12 -0.03 0.30 -0.03 0.23 0.31 0.00 19 1 0.13 0.10 -0.01 0.23 -0.01 0.12 -0.20 -0.08 -0.41 10 11 12 A A A Frequencies -- 445.6494 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 17 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 18 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 19 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 13 14 15 A A A Frequencies -- 578.4808 643.4440 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 8 -0.01 -0.01 0.01 0.07 -0.02 0.05 -0.01 0.00 -0.03 17 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 18 1 0.04 0.10 0.06 -0.12 0.20 -0.01 -0.14 0.22 -0.03 19 1 0.09 0.17 0.03 -0.46 0.12 0.31 -0.07 -0.20 -0.21 16 17 18 A A A Frequencies -- 742.8814 798.4018 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 17 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 18 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 20 21 A A A Frequencies -- 862.7707 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8160 5.0138 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 16 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 17 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 18 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 19 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 22 23 24 A A A Frequencies -- 949.1265 971.5984 984.8529 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7463 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 17 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 19 1 -0.20 -0.16 -0.23 -0.24 -0.21 -0.33 0.07 0.06 0.10 25 26 27 A A A Frequencies -- 1048.1965 1067.9888 1084.6593 Red. masses -- 1.8463 6.4589 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4060 150.8162 78.6161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 -0.03 0.11 0.01 -0.02 0.03 0.00 2 6 0.08 0.04 -0.01 0.11 0.03 0.02 0.03 -0.05 0.01 3 6 -0.05 -0.08 0.06 -0.08 -0.10 -0.02 -0.02 0.00 -0.06 4 6 -0.04 0.06 -0.01 -0.07 0.11 0.02 -0.02 0.06 0.04 5 6 0.06 0.02 0.00 0.12 -0.01 0.01 0.04 -0.01 -0.01 6 6 -0.02 -0.07 -0.01 -0.03 -0.11 -0.01 -0.03 -0.03 -0.01 7 1 0.60 0.03 -0.04 0.21 0.03 -0.10 -0.52 -0.04 0.06 8 1 0.13 -0.15 0.00 0.19 -0.19 0.00 0.00 0.00 -0.01 9 1 -0.09 0.02 0.08 -0.21 0.00 -0.04 -0.11 -0.05 -0.07 10 6 -0.01 -0.02 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.03 11 6 0.06 -0.04 -0.02 0.03 -0.06 -0.01 0.16 -0.10 -0.14 12 1 -0.15 -0.01 0.02 -0.24 -0.06 0.00 -0.08 -0.03 0.01 13 1 0.03 0.05 0.00 0.11 0.21 0.03 0.03 0.11 0.02 14 1 -0.09 0.09 0.04 -0.29 0.03 0.12 -0.21 -0.01 0.04 15 8 -0.04 0.03 0.02 -0.04 0.04 0.01 -0.13 0.08 0.09 16 8 -0.09 0.00 -0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 17 16 0.05 -0.01 0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 18 1 -0.65 0.06 0.12 -0.10 -0.11 0.03 0.59 -0.06 -0.11 19 1 0.10 -0.04 -0.15 0.36 -0.05 -0.34 0.33 -0.05 -0.23 28 29 30 A A A Frequencies -- 1104.0496 1131.3827 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1126 20.6051 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 17 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 19 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 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 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 18 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 19 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 34 35 36 A A A Frequencies -- 1245.9274 1265.1449 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8425 18.3204 26.1504 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 0.02 -0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 -0.01 -0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 0.03 0.02 0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 -0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 -0.28 0.01 -0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 -0.05 0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 0.05 -0.01 -0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 -0.13 0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 -0.20 -0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 -0.50 0.26 0.21 0.05 0.67 -0.03 15 8 0.00 -0.01 0.00 0.02 -0.03 -0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.31 -0.26 -0.09 -0.18 0.11 0.06 0.10 -0.13 -0.04 19 1 -0.27 -0.05 0.05 -0.40 0.03 0.47 0.44 0.17 0.48 37 38 39 A A A Frequencies -- 1272.8689 1294.1249 1354.1261 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4452 39.6197 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 19 1 0.03 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 40 41 42 A A A Frequencies -- 1490.2007 1532.3528 1638.8136 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8998 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.03 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 19 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 43 44 45 A A A Frequencies -- 1649.9508 2652.9850 2655.3728 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7539 87.7202 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.12 -0.01 -0.30 0.28 0.01 0.68 15 8 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.02 0.03 0.16 -0.08 0.72 0.07 -0.03 0.31 19 1 -0.12 -0.02 0.01 -0.04 0.22 -0.04 0.09 -0.52 0.10 46 47 48 A A A Frequencies -- 2720.0089 2734.2796 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5088 89.7785 13.9356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.23 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 19 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 2752.1065 2757.7929 2766.7614 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7523 213.3226 135.8298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 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 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.23 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 19 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 ------------------- - 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 744.066492620.916023181.08801 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643979D-46 -46.191128 -106.359004 Total V=0 0.153439D+17 16.185936 37.269495 Vib (Bot) 0.843705D-60 -60.073809 -138.325058 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 Vib (Bot) 2 0.176832D+01 0.247561 0.570031 Vib (Bot) 3 0.137953D+01 0.139733 0.321746 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186766 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642527D+00 -0.192108 -0.442346 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413234 -0.951507 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277104 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303441 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368780 0.849147 Vib (V=0) 3 0.196735D+01 0.293882 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007444 -0.000020847 -0.000001947 2 6 -0.000023341 -0.000008583 0.000000197 3 6 0.000016782 0.000002898 0.000000423 4 6 0.000018550 -0.000005427 0.000004748 5 6 -0.000023814 0.000006354 -0.000000420 6 6 -0.000003677 0.000021291 0.000001092 7 1 0.000002825 -0.000001455 0.000002074 8 1 -0.000003503 0.000000955 0.000001842 9 1 0.000003193 -0.000001989 -0.000003336 10 6 -0.000012759 -0.000008830 0.000002857 11 6 -0.000005835 0.000000859 -0.000014996 12 1 0.000001779 0.000003251 -0.000002026 13 1 -0.000002149 -0.000002477 -0.000000685 14 1 0.000004754 0.000001425 0.000008740 15 8 0.000008034 0.000002942 0.000004852 16 8 -0.000011574 0.000000077 -0.000012572 17 16 0.000015771 0.000008264 0.000009697 18 1 0.000005413 -0.000000017 -0.000000545 19 1 0.000002108 0.000001307 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023814 RMS 0.000008791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025318 RMS 0.000005072 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010523 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R16 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09534 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A20 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A22 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A23 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A25 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A26 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A27 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A28 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A31 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 A32 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 D1 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D2 3.13712 0.00000 0.00000 0.00012 0.00012 3.13724 D3 -3.13583 0.00000 0.00000 0.00010 0.00010 -3.13574 D4 -0.00301 0.00000 0.00000 0.00015 0.00015 -0.00286 D5 0.01089 0.00000 0.00000 -0.00001 -0.00001 0.01087 D6 -3.13662 0.00000 0.00000 -0.00003 -0.00003 -3.13665 D7 -3.13217 0.00000 0.00000 -0.00004 -0.00004 -3.13221 D8 0.00351 0.00000 0.00000 -0.00006 -0.00006 0.00345 D9 -0.01694 0.00000 0.00000 -0.00006 -0.00006 -0.01700 D10 3.09365 0.00000 0.00000 -0.00009 -0.00009 3.09356 D11 3.13344 0.00000 0.00000 -0.00012 -0.00012 3.13333 D12 -0.03915 0.00000 0.00000 -0.00014 -0.00014 -0.03930 D13 0.01456 0.00000 0.00000 0.00000 0.00000 0.01456 D14 -3.08801 0.00000 0.00000 -0.00004 -0.00004 -3.08805 D15 -3.09590 0.00000 0.00000 0.00003 0.00003 -3.09587 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 0.33658 0.00000 0.00000 0.00010 0.00010 0.33669 D18 2.46489 0.00000 0.00000 0.00014 0.00014 2.46502 D19 -1.69225 0.00000 0.00000 0.00007 0.00007 -1.69218 D20 -2.83640 0.00000 0.00000 0.00008 0.00008 -2.83632 D21 -0.70810 0.00000 0.00000 0.00011 0.00011 -0.70799 D22 1.41795 0.00000 0.00000 0.00004 0.00004 1.41800 D23 0.00046 0.00000 0.00000 0.00005 0.00005 0.00051 D24 -3.13894 0.00000 0.00000 0.00008 0.00008 -3.13886 D25 3.10242 0.00000 0.00000 0.00010 0.00010 3.10252 D26 -0.03698 0.00000 0.00000 0.00013 0.00013 -0.03685 D27 -1.28828 0.00000 0.00000 -0.00014 -0.00014 -1.28842 D28 0.84011 0.00000 0.00000 -0.00014 -0.00014 0.83997 D29 2.82607 0.00000 0.00000 -0.00010 -0.00010 2.82597 D30 1.89261 0.00000 0.00000 -0.00019 -0.00019 1.89243 D31 -2.26218 0.00000 0.00000 -0.00019 -0.00019 -2.26237 D32 -0.27622 0.00000 0.00000 -0.00015 -0.00015 -0.27637 D33 -0.01324 0.00000 0.00000 -0.00005 -0.00005 -0.01328 D34 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12616 0.00000 0.00000 -0.00007 -0.00007 3.12609 D36 -0.00951 0.00000 0.00000 -0.00006 -0.00006 -0.00957 D37 0.41588 0.00000 0.00000 -0.00001 -0.00001 0.41588 D38 2.39849 0.00000 0.00000 0.00001 0.00001 2.39850 D39 2.59350 0.00000 0.00000 0.00005 0.00005 2.59355 D40 -1.70708 0.00000 0.00000 0.00007 0.00007 -1.70701 D41 -1.72289 0.00000 0.00000 -0.00001 -0.00001 -1.72290 D42 0.25972 0.00000 0.00000 0.00001 0.00001 0.25973 D43 -1.10396 0.00000 0.00000 0.00027 0.00027 -1.10369 D44 1.05413 0.00000 0.00000 0.00028 0.00028 1.05441 D45 3.07642 0.00000 0.00000 0.00022 0.00022 3.07664 D46 0.46584 0.00000 0.00000 -0.00017 -0.00017 0.46567 D47 -1.43316 0.00000 0.00000 -0.00019 -0.00019 -1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.681922D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,17) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6792 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9621 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9423 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0539 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4028 -DE/DX = 0.0 ! ! A20 A(3,10,17) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.9 -DE/DX = 0.0 ! ! A22 A(7,10,17) 107.2465 -DE/DX = 0.0 ! ! A23 A(7,10,18) 104.7547 -DE/DX = 0.0 ! ! A24 A(17,10,18) 108.5863 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5738 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9169 -DE/DX = 0.0 ! ! A27 A(4,11,19) 113.3231 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.741 -DE/DX = 0.0 ! ! A29 A(14,11,19) 108.9913 -DE/DX = 0.0 ! ! A30 A(15,11,19) 102.8278 -DE/DX = 0.0 ! ! A31 A(11,15,17) 119.409 -DE/DX = 0.0 ! ! A32 A(10,17,15) 101.781 -DE/DX = 0.0 ! ! A33 A(10,17,16) 103.24 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.5521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4601 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2532 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5331 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2849 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 141.2275 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -96.9588 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5137 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 81.2426 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1187 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8131 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 161.9219 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4388 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6133 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -15.8262 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7585 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,17,15) 23.8284 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) 137.4236 -DE/DX = 0.0 ! ! D39 D(7,10,17,15) 148.5964 -DE/DX = 0.0 ! ! D40 D(7,10,17,16) -97.8084 -DE/DX = 0.0 ! ! D41 D(18,10,17,15) -98.7141 -DE/DX = 0.0 ! ! D42 D(18,10,17,16) 14.8811 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -63.2523 -DE/DX = 0.0 ! ! D44 D(14,11,15,17) 60.3972 -DE/DX = 0.0 ! ! D45 D(19,11,15,17) 176.2657 -DE/DX = 0.0 ! ! D46 D(11,15,17,10) 26.6905 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 12:18:35 2017.