Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8736. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozent s_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.12935 -1.02292 -0.08192 C -1.85632 -1.58152 0.03986 C -0.73672 -0.75684 0.24425 C -0.91078 0.63958 0.30415 C -2.19167 1.19269 0.17802 C -3.3 0.36417 -0.00663 H 0.65819 -2.39885 0.06395 H -3.99304 -1.66882 -0.23469 H -1.7329 -2.66144 -0.0158 C 0.60628 -1.35802 0.4339 C 0.02958 1.63091 0.70812 H -2.32403 2.27322 0.222 H -4.29472 0.79659 -0.09745 H 0.45655 1.59848 1.729 O 1.81525 1.19518 -0.91488 O 3.28918 -0.23381 0.44649 S 2.2187 -0.23335 -0.55362 H -0.16289 2.687 0.43084 H 0.83875 -1.43114 1.51988 The following ModRedundant input section has been read: B 11 15 F B 10 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 estimate D2E/DX2 ! ! R2 R(1,6) 1.3996 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4055 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4085 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4009 estimate D2E/DX2 ! ! R9 R(4,11) 1.4248 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.1058 estimate D2E/DX2 ! ! R14 R(10,17) 2.2 Frozen ! ! R15 R(10,19) 1.113 estimate D2E/DX2 ! ! R16 R(11,14) 1.1071 estimate D2E/DX2 ! ! R17 R(11,15) 2.4521 Frozen ! ! R18 R(11,18) 1.1087 estimate D2E/DX2 ! ! R19 R(15,17) 1.5277 estimate D2E/DX2 ! ! R20 R(16,17) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2151 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8813 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9036 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.298 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7464 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9537 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3057 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1279 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5424 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0396 estimate D2E/DX2 ! ! A11 A(3,4,11) 128.3359 estimate D2E/DX2 ! ! A12 A(5,4,11) 110.7489 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2312 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9351 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8336 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9005 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0456 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0531 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4034 estimate D2E/DX2 ! ! A20 A(3,10,17) 113.5115 estimate D2E/DX2 ! ! A21 A(3,10,19) 109.9034 estimate D2E/DX2 ! ! A22 A(7,10,17) 107.2526 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.7606 estimate D2E/DX2 ! ! A24 A(17,10,19) 108.5711 estimate D2E/DX2 ! ! A25 A(4,11,14) 119.7099 estimate D2E/DX2 ! ! A26 A(4,11,15) 99.7488 estimate D2E/DX2 ! ! A27 A(4,11,18) 118.5055 estimate D2E/DX2 ! ! A28 A(14,11,15) 108.9231 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.9945 estimate D2E/DX2 ! ! A30 A(15,11,18) 97.4785 estimate D2E/DX2 ! ! A31 A(11,15,17) 101.6517 estimate D2E/DX2 ! ! A32 A(10,17,15) 112.992 estimate D2E/DX2 ! ! A33 A(10,17,16) 103.2358 estimate D2E/DX2 ! ! A34 A(15,17,16) 110.775 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2526 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7512 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6624 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1638 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6177 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7217 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4674 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1933 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.9708 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.258 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5317 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2396 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8274 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 169.0686 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3938 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -9.1526 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.2716 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 141.2221 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -96.9819 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -162.5219 estimate D2E/DX2 ! ! D21 D(4,3,10,17) -40.5713 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 81.2246 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0334 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8403 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -170.1242 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 10.0021 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -59.5854 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 58.8971 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 162.9953 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 109.5404 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -131.9772 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -27.8789 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7593 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.58 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.1145 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.5461 estimate D2E/DX2 ! ! D37 D(3,10,17,15) 17.7341 estimate D2E/DX2 ! ! D38 D(3,10,17,16) 137.445 estimate D2E/DX2 ! ! D39 D(7,10,17,15) 142.5068 estimate D2E/DX2 ! ! D40 D(7,10,17,16) -97.7823 estimate D2E/DX2 ! ! D41 D(19,10,17,15) -104.8011 estimate D2E/DX2 ! ! D42 D(19,10,17,16) 14.9097 estimate D2E/DX2 ! ! D43 D(4,11,15,17) -62.6524 estimate D2E/DX2 ! ! D44 D(14,11,15,17) 63.5402 estimate D2E/DX2 ! ! D45 D(18,11,15,17) 176.6209 estimate D2E/DX2 ! ! D46 D(11,15,17,10) 24.7323 estimate D2E/DX2 ! ! D47 D(11,15,17,16) -90.5438 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 -3.129346 -1.022923 -0.081920 2 6 0 -1.856324 -1.581522 0.039862 3 6 0 -0.736721 -0.756841 0.244252 4 6 0 -0.910782 0.639584 0.304152 5 6 0 -2.191667 1.192686 0.178018 6 6 0 -3.299999 0.364166 -0.006629 7 1 0 0.658189 -2.398848 0.063952 8 1 0 -3.993044 -1.668823 -0.234685 9 1 0 -1.732897 -2.661439 -0.015802 10 6 0 0.606277 -1.358019 0.433904 11 6 0 0.029580 1.630905 0.708115 12 1 0 -2.324029 2.273224 0.221999 13 1 0 -4.294719 0.796592 -0.097447 14 1 0 0.456554 1.598475 1.728999 15 8 0 1.815246 1.195180 -0.914879 16 8 0 3.289185 -0.233812 0.446489 17 16 0 2.218704 -0.233351 -0.553621 18 1 0 -0.162892 2.687000 0.430841 19 1 0 0.838751 -1.431145 1.519884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395510 0.000000 3 C 2.429371 1.405484 0.000000 4 C 2.799108 2.428417 1.408506 0.000000 5 C 2.419862 2.797816 2.433498 1.400892 0.000000 6 C 1.399574 2.423234 2.808913 2.425036 1.396044 7 H 4.032353 2.644121 2.162052 3.428037 4.586263 8 H 1.089265 2.156054 3.415367 3.888371 3.406393 9 H 2.153875 1.088372 2.165061 3.416869 3.886170 10 C 3.785927 2.503922 1.483586 2.511717 3.794742 11 C 4.200687 3.784558 2.550239 1.424845 2.325291 12 H 3.406683 3.887286 3.420722 2.161665 1.089503 13 H 2.160780 3.408819 3.897340 3.411299 2.157684 14 H 4.796857 4.279599 3.029174 2.195283 3.095688 15 O 5.482954 4.701279 3.415626 3.037425 4.153285 16 O 6.488409 5.334597 4.064772 4.292179 5.669807 17 S 5.426560 4.333086 3.105668 3.360278 4.692574 18 H 4.777688 4.608780 3.496303 2.183415 2.532355 19 H 4.298629 3.078394 2.136360 2.970991 4.227118 6 7 8 9 10 6 C 0.000000 7 H 4.827679 0.000000 8 H 2.159946 4.717636 0.000000 9 H 3.407371 2.406784 2.478197 0.000000 10 C 4.291734 1.105841 4.658043 2.715304 0.000000 11 C 3.633398 4.129044 5.287587 4.696232 3.056376 12 H 2.156221 5.544985 4.305102 4.975629 4.670923 13 H 1.088443 5.896455 2.487592 4.304367 5.380004 14 H 4.318288 4.334931 5.859199 5.097538 3.231183 15 O 5.261295 3.900503 6.511636 5.317063 3.130438 16 O 6.631760 3.428680 7.453463 5.597177 2.908950 17 S 5.577841 2.739703 6.383424 4.669047 2.200000 18 H 3.927897 5.164749 5.838337 5.591977 4.117500 19 H 4.762629 1.757495 5.145993 3.238106 1.112989 11 12 13 14 15 11 C 0.000000 12 H 2.487641 0.000000 13 H 4.477116 2.483165 0.000000 14 H 1.107051 3.233880 5.153010 0.000000 15 O 2.452054 4.425863 6.177276 2.999797 0.000000 16 O 3.764391 6.151731 7.672887 3.609142 2.463298 17 S 3.140015 5.246039 6.610110 3.416301 1.527739 18 H 1.108721 2.210280 4.574355 1.803833 2.819489 19 H 3.269538 5.040836 5.825040 3.060784 3.712033 16 17 18 19 16 O 0.000000 17 S 1.464974 0.000000 18 H 4.521971 3.894819 0.000000 19 H 2.930939 2.763765 4.375891 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120353 -0.879459 -0.257725 2 6 0 -1.877749 -1.485515 -0.067779 3 6 0 -0.739078 -0.702880 0.189703 4 6 0 -0.861942 0.699575 0.233434 5 6 0 -2.112383 1.300408 0.038765 6 6 0 -3.240964 0.513645 -0.198402 7 1 0 0.598806 -2.398330 0.089777 8 1 0 -3.999387 -1.492881 -0.451405 9 1 0 -1.793414 -2.569733 -0.111501 10 6 0 0.568240 -1.353681 0.451245 11 6 0 0.094072 1.657000 0.680153 12 1 0 -2.205012 2.385506 0.070357 13 1 0 -4.212295 0.983187 -0.342467 14 1 0 0.466651 1.615481 1.721797 15 8 0 1.942332 1.141732 -0.846609 16 8 0 3.288380 -0.332966 0.596049 17 16 0 2.271320 -0.298604 -0.457781 18 1 0 -0.043041 2.717699 0.387952 19 1 0 0.741816 -1.427957 1.548104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2455183 0.6022266 0.5135300 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9698023060 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) = 0.763669977883E-01 A.U. after 24 cycles NFock= 23 Conv=0.53D-08 -V/T= 1.0023 ********************************************************************** 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 -- -1.13185 -1.12291 -1.03127 -1.00305 -0.99749 Alpha occ. eigenvalues -- -0.90413 -0.85420 -0.80272 -0.74783 -0.71284 Alpha occ. eigenvalues -- -0.64432 -0.60905 -0.60067 -0.56104 -0.54747 Alpha occ. eigenvalues -- -0.53606 -0.52200 -0.51848 -0.50844 -0.48868 Alpha occ. eigenvalues -- -0.48063 -0.46817 -0.46259 -0.40938 -0.39083 Alpha occ. eigenvalues -- -0.38756 -0.38272 -0.35865 -0.28649 Alpha virt. eigenvalues -- -0.08515 -0.01118 -0.00720 0.02316 0.06743 Alpha virt. eigenvalues -- 0.07399 0.08343 0.11574 0.12911 0.14780 Alpha virt. eigenvalues -- 0.15288 0.15557 0.15930 0.16349 0.17068 Alpha virt. eigenvalues -- 0.17449 0.18247 0.18906 0.19896 0.20602 Alpha virt. eigenvalues -- 0.20810 0.21007 0.23754 0.25468 0.26477 Alpha virt. eigenvalues -- 0.26987 0.27851 0.30923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.024875 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.284273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.760383 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.183621 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.065021 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.227673 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 0.838261 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854988 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.830019 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.634398 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.946801 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853174 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 0.838616 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844471 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.721477 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.711691 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.716333 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852654 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 0.811269 Mulliken charges: 1 1 C -0.024875 2 C -0.284273 3 C 0.239617 4 C -0.183621 5 C -0.065021 6 C -0.227673 7 H 0.161739 8 H 0.145012 9 H 0.169981 10 C -0.634398 11 C 0.053199 12 H 0.146826 13 H 0.161384 14 H 0.155529 15 O -0.721477 16 O -0.711691 17 S 1.283667 18 H 0.147346 19 H 0.188731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120136 2 C -0.114292 3 C 0.239617 4 C -0.183621 5 C 0.081805 6 C -0.066289 10 C -0.283928 11 C 0.356073 15 O -0.721477 16 O -0.711691 17 S 1.283667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7748 Y= 0.0136 Z= 0.3713 Tot= 6.7850 N-N= 3.309698023060D+02 E-N=-5.909249136745D+02 KE=-3.391892639534D+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 0.014176281 -0.018722966 -0.000158282 2 6 -0.023381022 -0.001414614 -0.011174361 3 6 0.058538435 -0.019084365 0.008696006 4 6 0.031772884 0.021611066 0.018078154 5 6 -0.046725228 -0.003153029 -0.020862237 6 6 0.008700874 0.024465204 0.002515931 7 1 0.006377699 0.011636188 -0.001968882 8 1 -0.000960816 -0.000543726 0.000693140 9 1 0.000632975 -0.000287300 0.000209237 10 6 -0.028039369 0.011963863 0.000007462 11 6 -0.010272327 0.002432955 0.006975530 12 1 -0.002467834 0.001269745 -0.000427655 13 1 -0.000299406 0.000070707 0.000896134 14 1 0.019241425 -0.010070897 -0.020142069 15 8 -0.029279786 -0.029190120 0.029804242 16 8 -0.009214112 -0.009994070 -0.001937476 17 16 -0.009924748 0.017186193 0.009714757 18 1 0.009454271 -0.009577191 -0.006135294 19 1 0.011669805 0.011402357 -0.014784338 ------------------------------------------------------------------- Cartesian Forces: Max 0.058538435 RMS 0.016931109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038741247 RMS 0.010633024 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00823 0.01547 0.01776 0.01962 0.02074 Eigenvalues --- 0.02088 0.02104 0.02117 0.02119 0.02129 Eigenvalues --- 0.02222 0.04414 0.05551 0.06506 0.06729 Eigenvalues --- 0.07723 0.10181 0.10409 0.11478 0.11784 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.17721 Eigenvalues --- 0.20882 0.21804 0.21999 0.22701 0.23862 Eigenvalues --- 0.24470 0.32286 0.32736 0.32914 0.33044 Eigenvalues --- 0.33407 0.34870 0.34898 0.34993 0.35001 Eigenvalues --- 0.39354 0.40969 0.41524 0.44343 0.45283 Eigenvalues --- 0.45848 0.46192 0.66042 0.895521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.76208679D-02 EMin= 8.22574744D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.07175020 RMS(Int)= 0.00470434 Iteration 2 RMS(Cart)= 0.00441358 RMS(Int)= 0.00180197 Iteration 3 RMS(Cart)= 0.00002412 RMS(Int)= 0.00180183 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00180183 Iteration 1 RMS(Cart)= 0.00004570 RMS(Int)= 0.00001413 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00001488 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63713 -0.01063 0.00000 -0.02206 -0.02208 2.61505 R2 2.64481 0.01532 0.00000 0.02772 0.02763 2.67244 R3 2.05841 0.00099 0.00000 0.00244 0.00244 2.06085 R4 2.65598 0.01536 0.00000 0.03036 0.03041 2.68639 R5 2.05672 0.00035 0.00000 0.00085 0.00085 2.05758 R6 2.66169 0.01445 0.00000 0.03590 0.03587 2.69756 R7 2.80357 -0.03647 0.00000 -0.09119 -0.09112 2.71245 R8 2.64730 0.03874 0.00000 0.07704 0.07708 2.72438 R9 2.69257 -0.01360 0.00000 -0.02377 -0.02401 2.66855 R10 2.63814 -0.01551 0.00000 -0.02974 -0.02981 2.60834 R11 2.05886 0.00154 0.00000 0.00382 0.00382 2.06268 R12 2.05686 0.00023 0.00000 0.00056 0.00056 2.05742 R13 2.08974 -0.00999 0.00000 -0.02596 -0.02596 2.06378 R14 4.15740 -0.03570 0.00000 0.00000 0.00000 4.15740 R15 2.10324 -0.01274 0.00000 -0.03378 -0.03378 2.06946 R16 2.09202 -0.01086 0.00000 -0.02830 -0.02830 2.06372 R17 4.63371 -0.03360 0.00000 0.00000 0.00000 4.63371 R18 2.09518 -0.00923 0.00000 -0.02417 -0.02417 2.07100 R19 2.88701 -0.02814 0.00000 -0.04094 -0.04100 2.84601 R20 2.76840 -0.00805 0.00000 -0.00825 -0.00825 2.76015 A1 2.09815 0.00435 0.00000 0.00843 0.00822 2.10637 A2 2.09232 -0.00205 0.00000 -0.00360 -0.00350 2.08882 A3 2.09271 -0.00230 0.00000 -0.00482 -0.00473 2.08798 A4 2.09960 0.00473 0.00000 0.01362 0.01354 2.11314 A5 2.08997 -0.00171 0.00000 -0.00368 -0.00365 2.08632 A6 2.09359 -0.00302 0.00000 -0.00995 -0.00992 2.08367 A7 2.08228 -0.00500 0.00000 -0.01323 -0.01312 2.06916 A8 2.09663 -0.00351 0.00000 -0.01352 -0.01351 2.08312 A9 2.10386 0.00860 0.00000 0.02758 0.02705 2.13091 A10 2.09509 -0.00619 0.00000 -0.01521 -0.01550 2.07959 A11 2.23988 -0.01486 0.00000 -0.04711 -0.04873 2.19115 A12 1.93293 0.02168 0.00000 0.07338 0.07335 2.00628 A13 2.09843 0.00068 0.00000 0.00542 0.00531 2.10374 A14 2.09326 0.00207 0.00000 0.00896 0.00892 2.10219 A15 2.09149 -0.00274 0.00000 -0.01435 -0.01435 2.07714 A16 2.09266 0.00145 0.00000 0.00098 0.00073 2.09339 A17 2.09519 -0.00068 0.00000 -0.00029 -0.00016 2.09503 A18 2.09532 -0.00077 0.00000 -0.00069 -0.00057 2.09475 A19 1.96181 0.00191 0.00000 0.02537 0.02351 1.98532 A20 1.98115 0.00246 0.00000 -0.00416 -0.00401 1.97714 A21 1.91818 0.01129 0.00000 0.07196 0.07109 1.98927 A22 1.87191 -0.00900 0.00000 -0.06405 -0.06386 1.80805 A23 1.82842 0.00442 0.00000 0.04054 0.03591 1.86432 A24 1.89492 -0.01180 0.00000 -0.07194 -0.07207 1.82285 A25 2.08933 0.01155 0.00000 0.06498 0.05635 2.14568 A26 1.74094 -0.00439 0.00000 -0.03847 -0.03719 1.70376 A27 2.06831 0.00162 0.00000 0.03484 0.02779 2.09610 A28 1.90107 -0.01740 0.00000 -0.12195 -0.11957 1.78150 A29 1.90231 0.00335 0.00000 0.05014 0.04013 1.94245 A30 1.70132 -0.00292 0.00000 -0.06181 -0.06110 1.64022 A31 1.77416 0.01195 0.00000 0.03718 0.03710 1.81126 A32 1.97208 -0.00720 0.00000 -0.05502 -0.05588 1.91620 A33 1.80180 -0.01005 0.00000 -0.04134 -0.04030 1.76150 A34 1.93339 0.01127 0.00000 0.05896 0.05759 1.99098 D1 0.00441 0.00138 0.00000 0.02009 0.02042 0.02483 D2 3.13725 0.00200 0.00000 0.01774 0.01763 -3.12831 D3 -3.13570 0.00058 0.00000 0.01346 0.01372 -3.12198 D4 -0.00286 0.00119 0.00000 0.01111 0.01093 0.00807 D5 0.01078 -0.00087 0.00000 -0.00676 -0.00652 0.00426 D6 -3.13674 -0.00048 0.00000 -0.00625 -0.00653 3.13992 D7 -3.13230 -0.00006 0.00000 -0.00012 0.00018 -3.13212 D8 0.00337 0.00033 0.00000 0.00039 0.00017 0.00354 D9 -0.01694 0.00063 0.00000 -0.00109 -0.00128 -0.01822 D10 3.09373 0.00406 0.00000 0.03000 0.02902 3.12276 D11 3.13342 0.00000 0.00000 0.00123 0.00148 3.13490 D12 -0.03909 0.00343 0.00000 0.03232 0.03178 -0.00731 D13 0.01444 -0.00306 0.00000 -0.03102 -0.03042 -0.01598 D14 2.95080 0.00362 0.00000 0.05095 0.04941 3.00021 D15 -3.09611 -0.00629 0.00000 -0.06149 -0.06083 3.12625 D16 -0.15974 0.00040 0.00000 0.02048 0.01900 -0.14074 D17 0.33635 0.00219 0.00000 -0.02867 -0.02710 0.30926 D18 2.46479 -0.00643 0.00000 -0.09732 -0.09672 2.36807 D19 -1.69265 -0.01167 0.00000 -0.14028 -0.14128 -1.83394 D20 -2.83654 0.00542 0.00000 0.00207 0.00356 -2.83298 D21 -0.70810 -0.00320 0.00000 -0.06658 -0.06606 -0.77416 D22 1.41764 -0.00844 0.00000 -0.10954 -0.11062 1.30702 D23 0.00058 0.00344 0.00000 0.04420 0.04422 0.04480 D24 -3.13881 0.00150 0.00000 0.02496 0.02531 -3.11349 D25 -2.96923 0.00133 0.00000 -0.01283 -0.01508 -2.98431 D26 0.17457 -0.00061 0.00000 -0.03206 -0.03398 0.14059 D27 -1.03996 0.01404 0.00000 0.15703 0.15972 -0.88024 D28 1.02795 -0.00527 0.00000 0.00798 0.00748 1.03543 D29 2.84481 -0.01085 0.00000 -0.07725 -0.07949 2.76532 D30 1.91184 0.01794 0.00000 0.22565 0.22874 2.14058 D31 -2.30344 -0.00136 0.00000 0.07659 0.07650 -2.22693 D32 -0.48658 -0.00695 0.00000 -0.00864 -0.01047 -0.49705 D33 -0.01325 -0.00147 0.00000 -0.02527 -0.02574 -0.03899 D34 3.13426 -0.00186 0.00000 -0.02578 -0.02574 3.10853 D35 3.12614 0.00048 0.00000 -0.00602 -0.00708 3.11906 D36 -0.00953 0.00008 0.00000 -0.00653 -0.00707 -0.01660 D37 0.30952 0.00400 0.00000 0.03217 0.03163 0.34115 D38 2.39887 0.00758 0.00000 0.04902 0.04944 2.44831 D39 2.48721 0.00142 0.00000 0.01421 0.01327 2.50048 D40 -1.70662 0.00500 0.00000 0.03106 0.03107 -1.67555 D41 -1.82912 -0.00354 0.00000 -0.00481 -0.00414 -1.83327 D42 0.26022 0.00004 0.00000 0.01204 0.01366 0.27388 D43 -1.09349 -0.00596 0.00000 -0.06117 -0.06236 -1.15585 D44 1.10899 -0.00312 0.00000 -0.06388 -0.06348 1.04551 D45 3.08262 -0.00573 0.00000 -0.07064 -0.06879 3.01383 D46 0.43166 0.00134 0.00000 0.01488 0.01438 0.44604 D47 -1.58029 0.01107 0.00000 0.06247 0.06420 -1.51609 Item Value Threshold Converged? Maximum Force 0.038818 0.000450 NO RMS Force 0.009527 0.000300 NO Maximum Displacement 0.292577 0.001800 NO RMS Displacement 0.071786 0.001200 NO Predicted change in Energy=-2.386563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108699 -1.036120 -0.111901 2 6 0 -1.840185 -1.566733 0.043964 3 6 0 -0.721359 -0.729187 0.304000 4 6 0 -0.927844 0.681259 0.379691 5 6 0 -2.253107 1.209188 0.171326 6 6 0 -3.319886 0.360650 -0.045736 7 1 0 0.646543 -2.343167 0.105070 8 1 0 -3.953839 -1.701286 -0.292473 9 1 0 -1.697033 -2.644036 -0.022836 10 6 0 0.574129 -1.320908 0.482476 11 6 0 0.034668 1.631174 0.786341 12 1 0 -2.430142 2.285917 0.198430 13 1 0 -4.322175 0.766823 -0.171406 14 1 0 0.611379 1.534713 1.708689 15 8 0 1.719770 1.139953 -0.925880 16 8 0 3.252940 -0.317815 0.385808 17 16 0 2.171391 -0.257926 -0.594010 18 1 0 -0.070365 2.681206 0.490602 19 1 0 0.913883 -1.342611 1.523327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383825 0.000000 3 C 2.442657 1.421574 0.000000 4 C 2.819074 2.449193 1.427489 0.000000 5 C 2.419435 2.809353 2.474097 1.441682 0.000000 6 C 1.414194 2.431536 2.839437 2.450641 1.380272 7 H 3.982121 2.605839 2.125008 3.420711 4.586021 8 H 1.090557 2.144488 3.427781 3.909599 3.402714 9 H 2.141525 1.088824 2.173800 3.436752 3.897981 10 C 3.741338 2.466097 1.435366 2.505027 3.806766 11 C 4.219248 3.780583 2.524983 1.412138 2.406290 12 H 3.404801 3.900618 3.467267 2.205602 1.091522 13 H 2.174090 3.413524 3.928096 3.439842 2.143407 14 H 4.874701 4.289574 2.979025 2.205409 3.267221 15 O 5.358355 4.576027 3.311405 2.987437 4.122185 16 O 6.421381 5.255148 3.996370 4.298505 5.717893 17 S 5.358859 4.267637 3.065373 3.381630 4.723807 18 H 4.838698 4.623498 3.476981 2.178844 2.652006 19 H 4.353053 3.134268 2.130038 2.965790 4.285955 6 7 8 9 10 6 C 0.000000 7 H 4.802700 0.000000 8 H 2.171257 4.661927 0.000000 9 H 3.415013 2.366269 2.460621 0.000000 10 C 4.274342 1.092105 4.609526 2.676600 0.000000 11 C 3.682338 4.078469 5.308231 4.683052 3.016312 12 H 2.134927 5.559058 4.296560 4.989072 4.702713 13 H 1.088739 5.868274 2.498378 4.306670 5.362833 14 H 4.462205 4.196520 5.942857 5.078276 3.107983 15 O 5.174950 3.787717 6.376808 5.177703 3.058071 16 O 6.621827 3.312728 7.369649 5.484572 2.862092 17 S 5.553140 2.676211 6.300211 4.580881 2.200000 18 H 4.028899 5.089883 5.907691 5.591768 4.053684 19 H 4.825749 1.756142 5.207734 3.301698 1.095114 11 12 13 14 15 11 C 0.000000 12 H 2.617177 0.000000 13 H 4.543838 2.454427 0.000000 14 H 1.092074 3.477936 5.335201 0.000000 15 O 2.452054 4.449616 6.100292 2.885363 0.000000 16 O 3.783684 6.253955 7.672633 3.487079 2.489221 17 S 3.168541 5.317255 6.587496 3.309020 1.506042 18 H 1.095929 2.410429 4.709671 1.806365 2.754354 19 H 3.187408 5.109214 5.893907 2.899114 3.579273 16 17 18 19 16 O 0.000000 17 S 1.460609 0.000000 18 H 4.477663 3.852317 0.000000 19 H 2.795594 2.690908 4.269235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060321 -0.940250 -0.277126 2 6 0 -1.813974 -1.494525 -0.043949 3 6 0 -0.692248 -0.676025 0.260452 4 6 0 -0.871118 0.739676 0.299434 5 6 0 -2.171388 1.291461 0.010850 6 6 0 -3.243682 0.461697 -0.247659 7 1 0 0.648146 -2.322160 0.164332 8 1 0 -3.909215 -1.590711 -0.490647 9 1 0 -1.691412 -2.575706 -0.083477 10 6 0 0.578470 -1.291519 0.518754 11 6 0 0.089252 1.676636 0.739806 12 1 0 -2.325678 2.372021 0.008940 13 1 0 -4.228612 0.886523 -0.434175 14 1 0 0.613826 1.585755 1.693320 15 8 0 1.851691 1.116936 -0.870509 16 8 0 3.280229 -0.347466 0.547599 17 16 0 2.253899 -0.283550 -0.489677 18 1 0 0.023417 2.722768 0.419911 19 1 0 0.861838 -1.300370 1.576534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2265694 0.6091159 0.5215796 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 331.7079681587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005807 -0.002429 -0.005722 Ang= 0.97 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) = 0.466702737513E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0014 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 0.013910957 -0.017113744 -0.000032063 2 6 -0.023551011 0.000272563 -0.013008856 3 6 0.032995941 -0.003580683 0.007881570 4 6 0.015518369 0.026322958 0.017863382 5 6 -0.016386058 -0.008751277 -0.015326792 6 6 0.008768951 0.019938437 0.002337644 7 1 0.005148250 0.001876321 -0.001405135 8 1 -0.001195942 0.000531416 0.000821290 9 1 0.001151681 -0.000285189 0.000552027 10 6 -0.016830391 0.005381303 -0.000862599 11 6 -0.018054112 -0.006330682 -0.002403161 12 1 0.003039493 -0.000471545 0.000650110 13 1 -0.000623897 -0.001193629 0.000477078 14 1 0.013802359 -0.009716666 -0.016056406 15 8 -0.017693148 -0.024336413 0.022923842 16 8 -0.007078396 -0.006855933 -0.003662078 17 16 -0.007359928 0.018508728 0.009470140 18 1 0.002294498 -0.005060761 -0.002492510 19 1 0.012142386 0.010864795 -0.007727484 ------------------------------------------------------------------- Cartesian Forces: Max 0.032995941 RMS 0.012105021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025990348 RMS 0.007139835 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.97D-02 DEPred=-2.39D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 5.0454D-01 1.5266D+00 Trust test= 1.24D+00 RLast= 5.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00812 0.01329 0.01779 0.01860 0.02075 Eigenvalues --- 0.02091 0.02103 0.02117 0.02119 0.02127 Eigenvalues --- 0.02213 0.04455 0.05117 0.06039 0.06504 Eigenvalues --- 0.07642 0.09176 0.10402 0.11635 0.11972 Eigenvalues --- 0.15510 0.15999 0.16000 0.16007 0.16658 Eigenvalues --- 0.19897 0.21889 0.22003 0.22489 0.23554 Eigenvalues --- 0.24597 0.30826 0.32383 0.32781 0.33012 Eigenvalues --- 0.33150 0.34891 0.34897 0.34993 0.35002 Eigenvalues --- 0.38224 0.40553 0.42638 0.44310 0.44673 Eigenvalues --- 0.45733 0.53572 0.64626 0.894081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.54382341D-02 EMin= 8.11778767D-03 Quartic linear search produced a step of 1.70472. Iteration 1 RMS(Cart)= 0.12313159 RMS(Int)= 0.04951613 Iteration 2 RMS(Cart)= 0.04613124 RMS(Int)= 0.01272353 Iteration 3 RMS(Cart)= 0.00633301 RMS(Int)= 0.01113783 Iteration 4 RMS(Cart)= 0.00014105 RMS(Int)= 0.01113665 Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.01113665 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.01113665 Iteration 1 RMS(Cart)= 0.00012793 RMS(Int)= 0.00004212 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00004458 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00004529 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00004539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61505 -0.01264 -0.03764 -0.03337 -0.07095 2.54411 R2 2.67244 0.01148 0.04710 0.02158 0.06841 2.74085 R3 2.06085 0.00047 0.00416 -0.00006 0.00410 2.06496 R4 2.68639 0.01371 0.05183 0.03296 0.08487 2.77125 R5 2.05758 0.00040 0.00146 0.00145 0.00290 2.06048 R6 2.69756 0.00578 0.06115 -0.00755 0.05333 2.75089 R7 2.71245 -0.01600 -0.15534 0.01288 -0.14267 2.56978 R8 2.72438 0.00472 0.13140 -0.06997 0.06171 2.78609 R9 2.66855 -0.02599 -0.04094 -0.10553 -0.14680 2.52175 R10 2.60834 -0.01214 -0.05081 -0.02395 -0.07508 2.53326 R11 2.06268 -0.00094 0.00650 -0.01052 -0.00402 2.05866 R12 2.05742 0.00007 0.00095 -0.00022 0.00073 2.05815 R13 2.06378 -0.00093 -0.04425 0.02558 -0.01867 2.04511 R14 4.15740 -0.02380 0.00000 0.00000 0.00000 4.15740 R15 2.06946 -0.00379 -0.05758 0.01585 -0.04173 2.02773 R16 2.06372 -0.00541 -0.04825 -0.00112 -0.04937 2.01435 R17 4.63371 -0.02396 0.00000 0.00000 0.00000 4.63371 R18 2.07100 -0.00440 -0.04121 0.00041 -0.04080 2.03020 R19 2.84601 -0.02434 -0.06989 -0.03672 -0.10645 2.73956 R20 2.76015 -0.00742 -0.01406 -0.00920 -0.02326 2.73689 A1 2.10637 0.00048 0.01402 -0.00880 0.00419 2.11056 A2 2.08882 0.00092 -0.00597 0.01821 0.01272 2.10154 A3 2.08798 -0.00140 -0.00806 -0.00938 -0.01695 2.07103 A4 2.11314 0.00121 0.02309 -0.00382 0.01826 2.13140 A5 2.08632 0.00063 -0.00622 0.01328 0.00742 2.09374 A6 2.08367 -0.00184 -0.01691 -0.00959 -0.02606 2.05761 A7 2.06916 -0.00404 -0.02236 -0.01318 -0.03422 2.03494 A8 2.08312 0.00030 -0.02303 0.01982 -0.00058 2.08254 A9 2.13091 0.00374 0.04611 -0.00661 0.03088 2.16179 A10 2.07959 -0.00099 -0.02642 0.01563 -0.01298 2.06661 A11 2.19115 -0.00641 -0.08307 0.00224 -0.09248 2.09867 A12 2.00628 0.00775 0.12504 -0.01194 0.11027 2.11655 A13 2.10374 0.00208 0.00906 0.00648 0.01513 2.11887 A14 2.10219 -0.00414 0.01521 -0.05737 -0.04248 2.05970 A15 2.07714 0.00205 -0.02447 0.05085 0.02642 2.10356 A16 2.09339 0.00119 0.00125 0.00303 0.00287 2.09626 A17 2.09503 -0.00191 -0.00028 -0.01833 -0.01793 2.07710 A18 2.09475 0.00072 -0.00097 0.01529 0.01503 2.10978 A19 1.98532 0.00289 0.04008 0.04274 0.06340 2.04872 A20 1.97714 -0.00125 -0.00684 -0.03565 -0.04060 1.93653 A21 1.98927 0.00977 0.12119 0.06114 0.16164 2.15091 A22 1.80805 -0.00514 -0.10886 -0.01334 -0.11638 1.69167 A23 1.86432 0.00187 0.06121 0.02392 0.04484 1.90917 A24 1.82285 -0.01026 -0.12286 -0.09293 -0.20614 1.61671 A25 2.14568 0.00548 0.09606 0.00051 0.03789 2.18357 A26 1.70376 -0.00179 -0.06339 -0.02639 -0.08311 1.62065 A27 2.09610 -0.00151 0.04737 -0.00780 0.00000 2.09610 A28 1.78150 -0.01250 -0.20383 -0.07825 -0.27104 1.51046 A29 1.94245 0.00281 0.06842 0.04422 0.06103 2.00348 A30 1.64022 -0.00046 -0.10416 0.02951 -0.06954 1.57068 A31 1.81126 0.00853 0.06324 0.00516 0.06631 1.87757 A32 1.91620 -0.00492 -0.09526 -0.01686 -0.11709 1.79911 A33 1.76150 -0.00580 -0.06870 -0.00039 -0.06191 1.69959 A34 1.99098 0.00758 0.09818 0.03030 0.12315 2.11413 D1 0.02483 0.00106 0.03481 0.01493 0.05088 0.07571 D2 -3.12831 0.00103 0.03005 0.00127 0.03015 -3.09816 D3 -3.12198 0.00076 0.02339 0.02090 0.04539 -3.07659 D4 0.00807 0.00073 0.01863 0.00724 0.02466 0.03273 D5 0.00426 -0.00047 -0.01111 -0.00002 -0.00995 -0.00569 D6 3.13992 -0.00034 -0.01113 -0.00143 -0.01370 3.12622 D7 -3.13212 -0.00018 0.00030 -0.00607 -0.00464 -3.13676 D8 0.00354 -0.00004 0.00029 -0.00747 -0.00840 -0.00485 D9 -0.01822 0.00002 -0.00217 -0.01764 -0.02086 -0.03908 D10 3.12276 0.00238 0.04947 0.02671 0.07098 -3.08945 D11 3.13490 0.00004 0.00252 -0.00415 -0.00075 3.13415 D12 -0.00731 0.00240 0.05417 0.04020 0.09109 0.08378 D13 -0.01598 -0.00153 -0.05185 0.00511 -0.04444 -0.06042 D14 3.00021 0.00256 0.08423 0.06432 0.13607 3.13628 D15 3.12625 -0.00396 -0.10369 -0.04053 -0.14087 2.98538 D16 -0.14074 0.00013 0.03239 0.01868 0.03963 -0.10111 D17 0.30926 0.00069 -0.04619 -0.09272 -0.12989 0.17937 D18 2.36807 -0.00487 -0.16487 -0.10528 -0.26698 2.10110 D19 -1.83394 -0.01213 -0.24085 -0.20955 -0.46245 -2.29638 D20 -2.83298 0.00314 0.00608 -0.04674 -0.03099 -2.86397 D21 -0.77416 -0.00242 -0.11261 -0.05930 -0.16808 -0.94224 D22 1.30702 -0.00968 -0.18858 -0.16357 -0.36355 0.94347 D23 0.04480 0.00216 0.07538 0.00985 0.08597 0.13077 D24 -3.11349 0.00109 0.04315 0.00701 0.05349 -3.06000 D25 -2.98431 -0.00058 -0.02571 -0.04402 -0.08221 -3.06651 D26 0.14059 -0.00164 -0.05793 -0.04686 -0.11469 0.02590 D27 -0.88024 0.01184 0.27227 0.14095 0.41704 -0.46320 D28 1.03543 -0.00304 0.01275 0.02396 0.03343 1.06886 D29 2.76532 -0.00502 -0.13551 0.04089 -0.09687 2.66845 D30 2.14058 0.01527 0.38993 0.19969 0.59452 2.73510 D31 -2.22693 0.00039 0.13042 0.08270 0.21091 -2.01603 D32 -0.49705 -0.00159 -0.01784 0.09963 0.08061 -0.41644 D33 -0.03899 -0.00120 -0.04388 -0.01258 -0.05918 -0.09817 D34 3.10853 -0.00132 -0.04387 -0.01106 -0.05524 3.05329 D35 3.11906 -0.00009 -0.01207 -0.00876 -0.02523 3.09383 D36 -0.01660 -0.00021 -0.01206 -0.00724 -0.02130 -0.03790 D37 0.34115 0.00158 0.05393 0.02286 0.07353 0.41468 D38 2.44831 0.00505 0.08428 0.05009 0.13796 2.58627 D39 2.50048 0.00093 0.02262 0.04588 0.05858 2.55906 D40 -1.67555 0.00440 0.05297 0.07311 0.12301 -1.55254 D41 -1.83327 -0.00266 -0.00706 0.03338 0.02720 -1.80607 D42 0.27388 0.00081 0.02329 0.06061 0.09163 0.36552 D43 -1.15585 -0.00509 -0.10630 -0.04780 -0.16362 -1.31946 D44 1.04551 -0.00389 -0.10821 -0.08199 -0.18293 0.86258 D45 3.01383 -0.00316 -0.11727 -0.04140 -0.14691 2.86691 D46 0.44604 -0.00031 0.02451 0.00289 0.02179 0.46783 D47 -1.51609 0.00562 0.10944 -0.00335 0.11431 -1.40178 Item Value Threshold Converged? Maximum Force 0.025342 0.000450 NO RMS Force 0.006351 0.000300 NO Maximum Displacement 0.561841 0.001800 NO RMS Displacement 0.161794 0.001200 NO Predicted change in Energy=-3.934489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.046238 -1.041523 -0.195621 2 6 0 -1.818893 -1.539422 0.045618 3 6 0 -0.702134 -0.689106 0.470335 4 6 0 -0.971473 0.737871 0.571711 5 6 0 -2.302193 1.230653 0.171684 6 6 0 -3.296885 0.385744 -0.134540 7 1 0 0.671601 -2.255686 0.289000 8 1 0 -3.873086 -1.708360 -0.451955 9 1 0 -1.638602 -2.611009 -0.044290 10 6 0 0.528841 -1.241724 0.639305 11 6 0 -0.008989 1.577828 0.957545 12 1 0 -2.471895 2.306740 0.176093 13 1 0 -4.298416 0.755789 -0.349484 14 1 0 0.820290 1.318023 1.574834 15 8 0 1.422457 1.007931 -0.950006 16 8 0 3.155227 -0.435217 0.183590 17 16 0 2.006049 -0.292655 -0.686261 18 1 0 -0.028093 2.602985 0.636778 19 1 0 1.132501 -1.077766 1.511146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346282 0.000000 3 C 2.462219 1.466483 0.000000 4 C 2.838960 2.486153 1.455707 0.000000 5 C 2.418945 2.814744 2.516914 1.474337 0.000000 6 C 1.450394 2.433758 2.872962 2.455672 1.340543 7 H 3.940987 2.602850 2.091459 3.426515 4.583860 8 H 1.092729 2.120336 3.456072 3.930814 3.390343 9 H 2.113676 1.090361 2.198982 3.469801 3.904531 10 C 3.676734 2.439866 1.359867 2.484816 3.787621 11 C 4.173209 3.718146 2.420085 1.334455 2.448855 12 H 3.417441 3.903383 3.491951 2.206610 1.089395 13 H 2.195895 3.401784 3.961448 3.452169 2.117077 14 H 4.863333 4.179568 2.750684 2.133834 3.424378 15 O 4.973791 4.241064 3.067766 2.849466 3.896256 16 O 6.242562 5.097075 3.876328 4.307717 5.706023 17 S 5.130998 4.089041 2.971387 3.392656 4.649461 18 H 4.804636 4.551480 3.364505 2.091136 2.696505 19 H 4.514003 3.327405 2.144814 2.933561 4.349721 6 7 8 9 10 6 C 0.000000 7 H 4.785960 0.000000 8 H 2.195001 4.637106 0.000000 9 H 3.426160 2.361011 2.444153 0.000000 10 C 4.228909 1.082226 4.559118 2.653310 0.000000 11 C 3.663874 3.950441 5.264690 4.604961 2.887978 12 H 2.113606 5.541664 4.298698 4.992714 4.670180 13 H 1.089128 5.846171 2.502687 4.301521 5.316971 14 H 4.554365 3.800905 5.940930 4.909685 2.740888 15 O 4.829523 3.570731 5.972359 4.825674 2.895757 16 O 6.511907 3.081172 7.170913 5.269421 2.784966 17 S 5.374545 2.566199 6.051723 4.366964 2.200000 18 H 4.024437 4.921098 5.878521 5.499393 3.884839 19 H 4.946675 1.758853 5.413623 3.528346 1.073030 11 12 13 14 15 11 C 0.000000 12 H 2.684750 0.000000 13 H 4.558865 2.453132 0.000000 14 H 1.065950 3.711134 5.497296 0.000000 15 O 2.452054 4.256874 5.757828 2.614111 0.000000 16 O 3.829311 6.259623 7.566998 3.234400 2.523927 17 S 3.203308 5.249046 6.399917 3.018751 1.449713 18 H 1.074338 2.504428 4.756101 1.803006 2.676971 19 H 2.943069 5.121417 6.026502 2.416886 3.239055 16 17 18 19 16 O 0.000000 17 S 1.448300 0.000000 18 H 4.423751 3.777949 0.000000 19 H 2.503337 2.491602 3.957199 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 -2.893295 -1.050304 -0.334872 2 6 0 -1.676887 -1.514661 0.007473 3 6 0 -0.599497 -0.624876 0.452541 4 6 0 -0.892895 0.800940 0.459475 5 6 0 -2.202604 1.250013 -0.047149 6 6 0 -3.165554 0.373946 -0.366976 7 1 0 0.802829 -2.176504 0.440830 8 1 0 -3.694103 -1.743192 -0.604442 9 1 0 -1.477635 -2.586470 -0.012807 10 6 0 0.625699 -1.147679 0.726060 11 6 0 0.033060 1.675805 0.856952 12 1 0 -2.386068 2.321908 -0.111682 13 1 0 -4.156578 0.715710 -0.662390 14 1 0 0.825920 1.462871 1.536866 15 8 0 1.586743 1.027794 -0.925945 16 8 0 3.264627 -0.324374 0.388039 17 16 0 2.169604 -0.247197 -0.556705 18 1 0 0.020624 2.681871 0.480282 19 1 0 1.172227 -0.927529 1.622851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2001195 0.6403335 0.5563329 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 335.6212062449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.016508 -0.006687 -0.013641 Ang= 2.57 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) = 0.138501749816E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0004 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 -0.008402646 0.001235899 -0.002128444 2 6 0.007514153 -0.002423684 -0.003942057 3 6 -0.022601631 -0.001367262 -0.003867469 4 6 -0.024682283 -0.012668896 -0.003862342 5 6 0.013769465 0.005629171 0.002360641 6 6 -0.009843772 -0.007231972 -0.003660672 7 1 0.001599802 -0.008449178 0.001807551 8 1 -0.001169271 0.002283864 -0.000020140 9 1 0.002226644 -0.000013521 0.001242609 10 6 0.003862085 -0.019192174 0.006134953 11 6 0.014249299 0.021075419 -0.003265529 12 1 0.002970090 0.001429059 0.001208522 13 1 -0.000991721 -0.002330497 -0.001124106 14 1 0.010746512 -0.002859562 -0.000276211 15 8 -0.004783995 -0.000119812 0.004175060 16 8 -0.002777183 -0.002682407 -0.005204101 17 16 0.009880474 0.007913257 0.000974765 18 1 -0.000324963 0.010595481 0.006083151 19 1 0.008758941 0.009176814 0.003363819 ------------------------------------------------------------------- Cartesian Forces: Max 0.024682283 RMS 0.008094019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033361436 RMS 0.005587623 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.28D-02 DEPred=-3.93D-02 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.28D+00 DXNew= 8.4853D-01 3.8350D+00 Trust test= 8.34D-01 RLast= 1.28D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00884 0.01462 0.01826 0.01883 0.02078 Eigenvalues --- 0.02100 0.02113 0.02118 0.02122 0.02139 Eigenvalues --- 0.02544 0.04429 0.05437 0.05598 0.06486 Eigenvalues --- 0.07622 0.09742 0.10346 0.11623 0.12172 Eigenvalues --- 0.13721 0.15987 0.15999 0.16000 0.16309 Eigenvalues --- 0.19824 0.21850 0.22011 0.22542 0.23526 Eigenvalues --- 0.24471 0.32369 0.32766 0.32918 0.33014 Eigenvalues --- 0.34836 0.34897 0.34980 0.34995 0.35220 Eigenvalues --- 0.37867 0.42027 0.42881 0.44403 0.44635 Eigenvalues --- 0.46884 0.54008 0.64122 0.893291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.25534789D-02 EMin= 8.83858667D-03 Quartic linear search produced a step of 0.01090. Iteration 1 RMS(Cart)= 0.06622565 RMS(Int)= 0.00275082 Iteration 2 RMS(Cart)= 0.00301382 RMS(Int)= 0.00056414 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00056412 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056412 Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54411 0.00999 -0.00077 0.01691 0.01612 2.56023 R2 2.74085 -0.00022 0.00075 0.00378 0.00457 2.74542 R3 2.06496 -0.00050 0.00004 -0.00100 -0.00095 2.06401 R4 2.77125 0.00039 0.00092 0.00397 0.00484 2.77609 R5 2.06048 0.00028 0.00003 0.00081 0.00085 2.06133 R6 2.75089 0.01055 0.00058 0.02571 0.02622 2.77711 R7 2.56978 0.02350 -0.00156 0.05023 0.04852 2.61829 R8 2.78609 -0.00536 0.00067 -0.00234 -0.00165 2.78444 R9 2.52175 0.03336 -0.00160 0.06984 0.06837 2.59013 R10 2.53326 0.01537 -0.00082 0.02665 0.02589 2.55915 R11 2.05866 0.00095 -0.00004 0.00282 0.00278 2.06144 R12 2.05815 0.00034 0.00001 0.00093 0.00094 2.05909 R13 2.04511 0.00754 -0.00020 0.01727 0.01707 2.06218 R14 4.15740 0.00935 0.00000 0.00000 0.00000 4.15740 R15 2.02773 0.00906 -0.00045 0.02092 0.02047 2.04820 R16 2.01435 0.00890 -0.00054 0.02059 0.02005 2.03441 R17 4.63371 -0.00403 0.00000 0.00000 0.00000 4.63371 R18 2.03020 0.00830 -0.00044 0.01959 0.01915 2.04935 R19 2.73956 0.00266 -0.00116 -0.00139 -0.00247 2.73709 R20 2.73689 -0.00507 -0.00025 -0.00611 -0.00637 2.73052 A1 2.11056 -0.00089 0.00005 -0.00126 -0.00124 2.10932 A2 2.10154 0.00304 0.00014 0.01456 0.01471 2.11625 A3 2.07103 -0.00215 -0.00018 -0.01331 -0.01348 2.05755 A4 2.13140 -0.00033 0.00020 -0.00106 -0.00098 2.13042 A5 2.09374 0.00269 0.00008 0.01438 0.01452 2.10826 A6 2.05761 -0.00236 -0.00028 -0.01341 -0.01363 2.04398 A7 2.03494 0.00168 -0.00037 0.00548 0.00528 2.04022 A8 2.08254 0.00109 -0.00001 0.00814 0.00852 2.09106 A9 2.16179 -0.00284 0.00034 -0.01634 -0.01711 2.14468 A10 2.06661 -0.00093 -0.00014 -0.00607 -0.00633 2.06028 A11 2.09867 0.00424 -0.00101 0.00295 0.00088 2.09955 A12 2.11655 -0.00338 0.00120 0.00082 0.00200 2.11856 A13 2.11887 0.00090 0.00016 0.00341 0.00354 2.12241 A14 2.05970 -0.00393 -0.00046 -0.01863 -0.01917 2.04053 A15 2.10356 0.00307 0.00029 0.01610 0.01632 2.11988 A16 2.09626 -0.00033 0.00003 0.00052 0.00059 2.09685 A17 2.07710 -0.00258 -0.00020 -0.01493 -0.01516 2.06194 A18 2.10978 0.00291 0.00016 0.01435 0.01448 2.12426 A19 2.04872 0.00057 0.00069 0.02989 0.03007 2.07879 A20 1.93653 -0.00599 -0.00044 -0.03911 -0.04028 1.89625 A21 2.15091 0.00269 0.00176 0.00712 0.00557 2.15648 A22 1.69167 0.00487 -0.00127 0.01379 0.01349 1.70516 A23 1.90917 -0.00012 0.00049 0.01500 0.01422 1.92339 A24 1.61671 -0.00327 -0.00225 -0.05586 -0.05833 1.55838 A25 2.18357 -0.00098 0.00041 -0.00761 -0.00919 2.17438 A26 1.62065 -0.00517 -0.00091 -0.03882 -0.03992 1.58073 A27 2.09610 0.00380 0.00000 0.02891 0.02863 2.12473 A28 1.51046 -0.00131 -0.00295 -0.04965 -0.05288 1.45757 A29 2.00348 -0.00282 0.00067 -0.02174 -0.02145 1.98203 A30 1.57068 0.00615 -0.00076 0.04423 0.04391 1.61459 A31 1.87757 0.00489 0.00072 0.01084 0.01131 1.88888 A32 1.79911 0.00378 -0.00128 0.00429 0.00207 1.80118 A33 1.69959 0.00196 -0.00067 0.00344 0.00263 1.70222 A34 2.11413 -0.00008 0.00134 0.02822 0.02983 2.14396 D1 0.07571 -0.00017 0.00055 0.00094 0.00162 0.07732 D2 -3.09816 -0.00055 0.00033 -0.00247 -0.00204 -3.10019 D3 -3.07659 -0.00002 0.00049 -0.00009 0.00045 -3.07614 D4 0.03273 -0.00040 0.00027 -0.00350 -0.00320 0.02953 D5 -0.00569 0.00009 -0.00011 -0.00215 -0.00229 -0.00798 D6 3.12622 -0.00025 -0.00015 -0.00963 -0.00979 3.11643 D7 -3.13676 -0.00009 -0.00005 -0.00130 -0.00133 -3.13809 D8 -0.00485 -0.00043 -0.00009 -0.00878 -0.00883 -0.01368 D9 -0.03908 -0.00067 -0.00023 -0.00590 -0.00623 -0.04531 D10 -3.08945 0.00030 0.00077 0.02658 0.02767 -3.06178 D11 3.13415 -0.00039 -0.00001 -0.00305 -0.00319 3.13095 D12 0.08378 0.00058 0.00099 0.02944 0.03070 0.11448 D13 -0.06042 0.00115 -0.00048 0.01116 0.01069 -0.04972 D14 3.13628 0.00264 0.00148 0.05791 0.05917 -3.08774 D15 2.98538 0.00037 -0.00154 -0.02146 -0.02281 2.96257 D16 -0.10111 0.00186 0.00043 0.02528 0.02567 -0.07544 D17 0.17937 -0.00092 -0.00142 -0.09902 -0.09979 0.07957 D18 2.10110 0.00148 -0.00291 -0.09063 -0.09349 2.00761 D19 -2.29638 -0.00614 -0.00504 -0.19321 -0.19875 -2.49513 D20 -2.86397 -0.00014 -0.00034 -0.06537 -0.06513 -2.92910 D21 -0.94224 0.00226 -0.00183 -0.05698 -0.05883 -1.00107 D22 0.94347 -0.00536 -0.00396 -0.15956 -0.16409 0.77938 D23 0.13077 -0.00122 0.00094 -0.01278 -0.01175 0.11902 D24 -3.06000 -0.00004 0.00058 0.00828 0.00874 -3.05126 D25 -3.06651 -0.00247 -0.00090 -0.05996 -0.06082 -3.12734 D26 0.02590 -0.00129 -0.00125 -0.03890 -0.04033 -0.01443 D27 -0.46320 0.00418 0.00455 0.09688 0.10120 -0.36200 D28 1.06886 -0.00108 0.00036 0.00876 0.00917 1.07803 D29 2.66845 0.00329 -0.00106 0.03932 0.03803 2.70648 D30 2.73510 0.00562 0.00648 0.14521 0.15158 2.88668 D31 -2.01603 0.00037 0.00230 0.05709 0.05956 -1.95647 D32 -0.41644 0.00473 0.00088 0.08765 0.08842 -0.32802 D33 -0.09817 0.00039 -0.00064 0.00745 0.00678 -0.09139 D34 3.05329 0.00077 -0.00060 0.01523 0.01473 3.06802 D35 3.09383 -0.00062 -0.00028 -0.01316 -0.01364 3.08018 D36 -0.03790 -0.00025 -0.00023 -0.00538 -0.00569 -0.04359 D37 0.41468 0.00121 0.00080 0.04685 0.04821 0.46290 D38 2.58627 0.00305 0.00150 0.07980 0.08203 2.66830 D39 2.55906 0.00211 0.00064 0.07298 0.07344 2.63250 D40 -1.55254 0.00395 0.00134 0.10592 0.10726 -1.44528 D41 -1.80607 0.00196 0.00030 0.08130 0.08036 -1.72571 D42 0.36552 0.00380 0.00100 0.11424 0.11418 0.47969 D43 -1.31946 0.00081 -0.00178 -0.01758 -0.02043 -1.33990 D44 0.86258 0.00000 -0.00199 -0.02462 -0.02498 0.83760 D45 2.86691 -0.00320 -0.00160 -0.04796 -0.04948 2.81743 D46 0.46783 0.00496 0.00024 0.00086 0.00054 0.46837 D47 -1.40178 -0.00011 0.00125 -0.01855 -0.01752 -1.41929 Item Value Threshold Converged? Maximum Force 0.033123 0.000450 NO RMS Force 0.005537 0.000300 NO Maximum Displacement 0.248901 0.001800 NO RMS Displacement 0.066477 0.001200 NO Predicted change in Energy=-7.694109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.048141 -1.045583 -0.242992 2 6 0 -1.822841 -1.550219 0.038979 3 6 0 -0.722579 -0.703808 0.519708 4 6 0 -0.990713 0.737037 0.628067 5 6 0 -2.307920 1.231435 0.190305 6 6 0 -3.300045 0.383411 -0.170979 7 1 0 0.712665 -2.288342 0.415699 8 1 0 -3.873637 -1.695473 -0.541580 9 1 0 -1.624447 -2.618923 -0.052528 10 6 0 0.537306 -1.250363 0.703260 11 6 0 0.004816 1.598913 1.008506 12 1 0 -2.456836 2.312068 0.196804 13 1 0 -4.295285 0.743494 -0.430050 14 1 0 0.893469 1.308572 1.542345 15 8 0 1.324689 0.983940 -0.964389 16 8 0 3.134503 -0.481441 0.051877 17 16 0 1.925879 -0.311221 -0.721478 18 1 0 -0.010837 2.646987 0.730344 19 1 0 1.200022 -0.969389 1.513580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354815 0.000000 3 C 2.471185 1.469043 0.000000 4 C 2.858231 2.504197 1.469583 0.000000 5 C 2.433204 2.827684 2.523287 1.473465 0.000000 6 C 1.452813 2.442363 2.881393 2.469117 1.354246 7 H 4.015219 2.667496 2.140441 3.478436 4.643658 8 H 1.092226 2.136331 3.469711 3.949232 3.399105 9 H 2.130394 1.090808 2.192825 3.482427 3.918081 10 C 3.713860 2.470117 1.385541 2.508038 3.810217 11 C 4.228493 3.767937 2.463849 1.370636 2.480573 12 H 3.437569 3.917157 3.493913 2.194590 1.090865 13 H 2.188871 3.405009 3.970007 3.469849 2.138352 14 H 4.926029 4.220325 2.776162 2.170875 3.476040 15 O 4.874527 4.163611 3.040123 2.820986 3.819741 16 O 6.215327 5.071264 3.891709 4.339827 5.707283 17 S 5.050654 4.020735 2.951101 3.380329 4.597411 18 H 4.879310 4.623622 3.432022 2.149076 2.751731 19 H 4.597633 3.413138 2.180529 2.914677 4.347451 6 7 8 9 10 6 C 0.000000 7 H 4.856366 0.000000 8 H 2.188175 4.722503 0.000000 9 H 3.440301 2.406368 2.480078 0.000000 10 C 4.261311 1.091257 4.604798 2.667835 0.000000 11 C 3.713588 3.995400 5.319600 4.644398 2.914635 12 H 2.136816 5.590834 4.314270 5.006966 4.681058 13 H 1.089625 5.914971 2.477657 4.310655 5.349186 14 H 4.623523 3.773568 6.007689 4.930389 2.716444 15 O 4.730570 3.603755 5.863498 4.744419 2.897091 16 O 6.496233 3.043446 7.137233 5.217982 2.785853 17 S 5.300551 2.583422 5.965140 4.286933 2.200000 18 H 4.093293 4.997992 5.949452 5.562952 3.935801 19 H 4.991834 1.783955 5.522037 3.626469 1.083862 11 12 13 14 15 11 C 0.000000 12 H 2.688342 0.000000 13 H 4.614332 2.496651 0.000000 14 H 1.076562 3.747270 5.579680 0.000000 15 O 2.452054 4.172796 5.650437 2.564186 0.000000 16 O 3.877880 6.252021 7.545494 3.232317 2.540781 17 S 3.214333 5.189709 6.316664 2.968921 1.448405 18 H 1.084471 2.525816 4.829731 1.807891 2.724238 19 H 2.877462 5.086695 6.075365 2.298675 3.157747 16 17 18 19 16 O 0.000000 17 S 1.444931 0.000000 18 H 4.487821 3.822257 0.000000 19 H 2.473234 2.440396 3.893303 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 -2.856947 -1.079677 -0.361391 2 6 0 -1.642674 -1.529261 0.037280 3 6 0 -0.595353 -0.620494 0.522409 4 6 0 -0.900940 0.816832 0.502769 5 6 0 -2.196273 1.242129 -0.056096 6 6 0 -3.143662 0.343544 -0.415235 7 1 0 0.877259 -2.169893 0.633153 8 1 0 -3.646550 -1.771662 -0.662458 9 1 0 -1.415756 -2.596200 0.040737 10 6 0 0.660889 -1.118311 0.828605 11 6 0 0.048270 1.730748 0.880129 12 1 0 -2.368415 2.315909 -0.141830 13 1 0 -4.126874 0.656821 -0.765140 14 1 0 0.905318 1.504727 1.491169 15 8 0 1.509789 1.005032 -0.950136 16 8 0 3.278704 -0.331908 0.290468 17 16 0 2.121037 -0.251997 -0.570490 18 1 0 0.028766 2.754302 0.522310 19 1 0 1.261854 -0.760108 1.656427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1337902 0.6481331 0.5640052 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 335.0924342972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.009239 -0.003412 -0.002746 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.679003224030E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001483292 0.001501191 0.000559768 2 6 0.003266909 0.003377948 -0.000208576 3 6 0.003117213 -0.003113172 -0.001874000 4 6 0.007934278 0.005117888 0.003697406 5 6 0.005352270 -0.003966346 0.002071541 6 6 0.003361256 0.000174778 0.000059113 7 1 -0.001647372 -0.000725537 0.003469101 8 1 0.000468174 0.001140075 -0.000013927 9 1 0.000511320 0.000789140 0.000717595 10 6 -0.017717683 -0.006391679 0.004361637 11 6 -0.011203037 -0.006398040 -0.016335410 12 1 0.000524989 -0.000525043 0.000970630 13 1 0.000878079 -0.000684577 -0.000418956 14 1 0.002292625 -0.001534181 -0.001227965 15 8 -0.002779582 -0.000040189 0.005375014 16 8 -0.002344867 -0.001304533 -0.003939377 17 16 0.009040418 0.006411846 -0.004815497 18 1 -0.003198439 0.001384309 0.006475473 19 1 0.000660155 0.004786124 0.001076430 ------------------------------------------------------------------- Cartesian Forces: Max 0.017717683 RMS 0.004837503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016344198 RMS 0.003167223 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.06D-03 DEPred=-7.69D-03 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.4270D+00 1.4343D+00 Trust test= 9.18D-01 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.01502 0.01845 0.01897 0.02078 Eigenvalues --- 0.02100 0.02111 0.02118 0.02121 0.02137 Eigenvalues --- 0.02621 0.04248 0.05329 0.05798 0.06140 Eigenvalues --- 0.07390 0.09473 0.10171 0.11619 0.12169 Eigenvalues --- 0.13670 0.15927 0.15997 0.15998 0.16296 Eigenvalues --- 0.19175 0.21103 0.21978 0.22282 0.23435 Eigenvalues --- 0.24358 0.32022 0.32644 0.32807 0.33037 Eigenvalues --- 0.34861 0.34890 0.34971 0.34997 0.36437 Eigenvalues --- 0.37911 0.42383 0.42574 0.44219 0.45191 Eigenvalues --- 0.49341 0.63218 0.73108 0.890741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.76576371D-03 EMin= 8.31111279D-03 Quartic linear search produced a step of 0.17115. Iteration 1 RMS(Cart)= 0.07840750 RMS(Int)= 0.00320452 Iteration 2 RMS(Cart)= 0.00392678 RMS(Int)= 0.00059855 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00059850 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059850 Iteration 1 RMS(Cart)= 0.00004305 RMS(Int)= 0.00001398 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56023 -0.00273 0.00276 -0.00380 -0.00094 2.55929 R2 2.74542 -0.00331 0.00078 -0.00218 -0.00118 2.74424 R3 2.06401 -0.00103 -0.00016 -0.00295 -0.00311 2.06090 R4 2.77609 -0.00721 0.00083 -0.01337 -0.01265 2.76344 R5 2.06133 -0.00074 0.00014 -0.00197 -0.00183 2.05950 R6 2.77711 -0.00323 0.00449 -0.00165 0.00253 2.77964 R7 2.61829 -0.01194 0.00830 -0.04321 -0.03520 2.58309 R8 2.78444 -0.00981 -0.00028 -0.00959 -0.00997 2.77448 R9 2.59013 -0.01634 0.01170 -0.02670 -0.01479 2.57534 R10 2.55915 -0.00422 0.00443 -0.00667 -0.00211 2.55704 R11 2.06144 -0.00059 0.00048 -0.00014 0.00034 2.06177 R12 2.05909 -0.00093 0.00016 -0.00249 -0.00233 2.05676 R13 2.06218 -0.00049 0.00292 -0.00268 0.00024 2.06242 R14 4.15740 0.01076 0.00000 0.00000 0.00000 4.15740 R15 2.04820 0.00245 0.00350 0.00686 0.01037 2.05857 R16 2.03441 0.00170 0.00343 0.00576 0.00919 2.04360 R17 4.63371 -0.00465 0.00000 0.00000 0.00000 4.63371 R18 2.04935 -0.00028 0.00328 -0.00020 0.00307 2.05243 R19 2.73709 -0.00054 -0.00042 -0.00305 -0.00335 2.73374 R20 2.73052 -0.00392 -0.00109 -0.00692 -0.00801 2.72251 A1 2.10932 -0.00042 -0.00021 0.00133 0.00107 2.11039 A2 2.11625 0.00086 0.00252 0.00600 0.00854 2.12479 A3 2.05755 -0.00044 -0.00231 -0.00731 -0.00959 2.04796 A4 2.13042 -0.00105 -0.00017 -0.00458 -0.00514 2.12528 A5 2.10826 0.00135 0.00249 0.01078 0.01345 2.12171 A6 2.04398 -0.00030 -0.00233 -0.00595 -0.00811 2.03587 A7 2.04022 0.00083 0.00090 0.00692 0.00810 2.04832 A8 2.09106 -0.00156 0.00146 0.00356 0.00641 2.09747 A9 2.14468 0.00083 -0.00293 -0.01076 -0.01549 2.12919 A10 2.06028 0.00053 -0.00108 -0.00183 -0.00298 2.05731 A11 2.09955 0.00503 0.00015 0.00241 0.00118 2.10073 A12 2.11856 -0.00551 0.00034 -0.00206 -0.00072 2.11784 A13 2.12241 0.00029 0.00061 0.00052 0.00066 2.12307 A14 2.04053 -0.00090 -0.00328 -0.00437 -0.00760 2.03293 A15 2.11988 0.00063 0.00279 0.00447 0.00731 2.12718 A16 2.09685 -0.00002 0.00010 0.00185 0.00193 2.09879 A17 2.06194 -0.00046 -0.00259 -0.00630 -0.00889 2.05305 A18 2.12426 0.00047 0.00248 0.00446 0.00695 2.13121 A19 2.07879 0.00012 0.00515 0.01303 0.01894 2.09773 A20 1.89625 -0.00343 -0.00689 -0.03581 -0.04474 1.85152 A21 2.15648 -0.00130 0.00095 -0.01288 -0.01424 2.14224 A22 1.70516 0.00295 0.00231 0.02883 0.03235 1.73751 A23 1.92339 0.00104 0.00243 0.01574 0.01801 1.94140 A24 1.55838 0.00138 -0.00998 -0.01843 -0.02901 1.52937 A25 2.17438 -0.00149 -0.00157 -0.00912 -0.01213 2.16225 A26 1.58073 -0.00163 -0.00683 -0.02722 -0.03445 1.54627 A27 2.12473 0.00146 0.00490 0.01634 0.02187 2.14659 A28 1.45757 0.00015 -0.00905 -0.03632 -0.04565 1.41192 A29 1.98203 0.00018 -0.00367 -0.00709 -0.01020 1.97183 A30 1.61459 0.00380 0.00751 0.06859 0.07613 1.69071 A31 1.88888 0.00194 0.00194 0.01295 0.01457 1.90345 A32 1.80118 -0.00309 0.00035 -0.01093 -0.01247 1.78870 A33 1.70222 0.00180 0.00045 0.00146 0.00216 1.70438 A34 2.14396 0.00162 0.00511 0.02687 0.03276 2.17672 D1 0.07732 -0.00084 0.00028 -0.01989 -0.01950 0.05782 D2 -3.10019 -0.00081 -0.00035 -0.01154 -0.01174 -3.11193 D3 -3.07614 -0.00047 0.00008 -0.01795 -0.01782 -3.09396 D4 0.02953 -0.00044 -0.00055 -0.00960 -0.01006 0.01947 D5 -0.00798 0.00004 -0.00039 -0.00356 -0.00392 -0.01190 D6 3.11643 0.00023 -0.00168 -0.00235 -0.00405 3.11238 D7 -3.13809 -0.00033 -0.00023 -0.00552 -0.00565 3.13945 D8 -0.01368 -0.00014 -0.00151 -0.00431 -0.00577 -0.01946 D9 -0.04531 0.00028 -0.00107 0.01329 0.01210 -0.03320 D10 -3.06178 -0.00065 0.00474 0.01648 0.02149 -3.04028 D11 3.13095 0.00021 -0.00055 0.00491 0.00429 3.13524 D12 0.11448 -0.00071 0.00525 0.00810 0.01367 0.12816 D13 -0.04972 0.00082 0.00183 0.01452 0.01639 -0.03334 D14 -3.08774 0.00061 0.01013 0.03057 0.04069 -3.04705 D15 2.96257 0.00159 -0.00390 0.01239 0.00856 2.97113 D16 -0.07544 0.00138 0.00439 0.02844 0.03286 -0.04258 D17 0.07957 -0.00184 -0.01708 -0.10218 -0.11886 -0.03929 D18 2.00761 -0.00047 -0.01600 -0.08372 -0.09972 1.90789 D19 -2.49513 -0.00189 -0.03402 -0.14070 -0.17480 -2.66993 D20 -2.92910 -0.00280 -0.01115 -0.10019 -0.11088 -3.03998 D21 -1.00107 -0.00143 -0.01007 -0.08173 -0.09174 -1.09280 D22 0.77938 -0.00285 -0.02808 -0.13870 -0.16682 0.61256 D23 0.11902 -0.00155 -0.00201 -0.03785 -0.03979 0.07923 D24 -3.05126 -0.00084 0.00150 -0.01330 -0.01188 -3.06313 D25 -3.12734 -0.00067 -0.01041 -0.05381 -0.06422 3.09162 D26 -0.01443 0.00004 -0.00690 -0.02926 -0.03631 -0.05074 D27 -0.36200 0.00237 0.01732 0.07179 0.08886 -0.27315 D28 1.07803 0.00154 0.00157 0.00942 0.01100 1.08903 D29 2.70648 0.00507 0.00651 0.07399 0.08044 2.78691 D30 2.88668 0.00176 0.02594 0.08836 0.11414 3.00082 D31 -1.95647 0.00093 0.01019 0.02599 0.03628 -1.92019 D32 -0.32802 0.00446 0.01513 0.09057 0.10572 -0.22230 D33 -0.09139 0.00111 0.00116 0.03242 0.03359 -0.05780 D34 3.06802 0.00092 0.00252 0.03127 0.03389 3.10190 D35 3.08018 0.00040 -0.00234 0.00690 0.00442 3.08460 D36 -0.04359 0.00020 -0.00097 0.00575 0.00471 -0.03888 D37 0.46290 -0.00048 0.00825 0.08207 0.09030 0.55320 D38 2.66830 0.00093 0.01404 0.10800 0.12229 2.79059 D39 2.63250 -0.00021 0.01257 0.09709 0.10930 2.74180 D40 -1.44528 0.00120 0.01836 0.12302 0.14130 -1.30399 D41 -1.72571 0.00114 0.01375 0.11147 0.12404 -1.60166 D42 0.47969 0.00255 0.01954 0.13740 0.15604 0.63573 D43 -1.33990 0.00146 -0.00350 0.01436 0.01059 -1.32930 D44 0.83760 0.00017 -0.00428 0.01117 0.00892 0.84651 D45 2.81743 -0.00005 -0.00847 -0.00311 -0.01151 2.80592 D46 0.46837 -0.00074 0.00009 -0.04479 -0.04551 0.42285 D47 -1.41929 -0.00145 -0.00300 -0.05071 -0.05372 -1.47302 Item Value Threshold Converged? Maximum Force 0.016577 0.000450 NO RMS Force 0.002942 0.000300 NO Maximum Displacement 0.335340 0.001800 NO RMS Displacement 0.079431 0.001200 NO Predicted change in Energy=-3.486429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.007548 -1.042681 -0.291277 2 6 0 -1.795603 -1.550165 0.037100 3 6 0 -0.722185 -0.704501 0.557761 4 6 0 -0.992791 0.736671 0.673545 5 6 0 -2.299842 1.228284 0.220205 6 6 0 -3.267460 0.383464 -0.205185 7 1 0 0.713414 -2.285170 0.581396 8 1 0 -3.821646 -1.680124 -0.638085 9 1 0 -1.580516 -2.615051 -0.049548 10 6 0 0.523647 -1.226567 0.767054 11 6 0 -0.002649 1.595739 1.046198 12 1 0 -2.448618 2.308839 0.245505 13 1 0 -4.251314 0.736464 -0.508533 14 1 0 0.926414 1.283291 1.503037 15 8 0 1.228860 0.958174 -0.976045 16 8 0 3.083167 -0.584723 -0.125577 17 16 0 1.820432 -0.346904 -0.777142 18 1 0 -0.038694 2.662517 0.845463 19 1 0 1.213001 -0.826463 1.509608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354320 0.000000 3 C 2.461324 1.462348 0.000000 4 C 2.855910 2.505831 1.470922 0.000000 5 C 2.433052 2.829763 2.517659 1.468190 0.000000 6 C 1.452190 2.442127 2.871268 2.463948 1.353130 7 H 4.018818 2.670517 2.135420 3.471477 4.642686 8 H 1.090580 2.139535 3.462448 3.945084 3.392843 9 H 2.137101 1.089841 2.180770 3.478839 3.919365 10 C 3.690964 2.452849 1.366913 2.482465 3.781194 11 C 4.216577 3.758946 2.459148 1.362810 2.468681 12 H 3.439946 3.919410 3.486875 2.185031 1.091043 13 H 2.181631 3.399545 3.958298 3.466306 2.140371 14 H 4.909763 4.193665 2.750045 2.161065 3.472379 15 O 4.734921 4.057783 2.987244 2.775958 3.735734 16 O 6.110155 4.976037 3.868075 4.358683 5.690637 17 S 4.901996 3.896991 2.893915 3.345572 4.522453 18 H 4.882087 4.635393 3.447716 2.156094 2.749685 19 H 4.593798 3.426912 2.160054 2.829825 4.269030 6 7 8 9 10 6 C 0.000000 7 H 4.856715 0.000000 8 H 2.180120 4.734974 0.000000 9 H 3.443994 2.401881 2.498624 0.000000 10 C 4.232014 1.091386 4.589302 2.649949 0.000000 11 C 3.700616 3.973694 5.305924 4.628291 2.884496 12 H 2.140255 5.587145 4.310193 5.008528 4.648168 13 H 1.088392 5.913269 2.457906 4.310044 5.317976 14 H 4.616957 3.691708 5.992521 4.887974 2.646371 15 O 4.597979 3.634638 5.708103 4.638850 2.882501 16 O 6.424500 3.001177 7.009922 5.087038 2.785660 17 S 5.171772 2.613042 5.799125 4.152148 2.200000 18 H 4.089361 5.011488 5.947283 5.570546 3.930311 19 H 4.947623 1.799720 5.539765 3.665209 1.089348 11 12 13 14 15 11 C 0.000000 12 H 2.670652 0.000000 13 H 4.605073 2.508117 0.000000 14 H 1.081427 3.744860 5.581604 0.000000 15 O 2.452054 4.103696 5.504546 2.518536 0.000000 16 O 3.955975 6.253883 7.462360 3.285338 2.557789 17 S 3.228321 5.130650 6.173487 2.942112 1.446634 18 H 1.086098 2.508540 4.825884 1.807236 2.798101 19 H 2.749476 4.983526 6.031118 2.129141 3.060009 16 17 18 19 16 O 0.000000 17 S 1.440692 0.000000 18 H 4.607982 3.891762 0.000000 19 H 2.495955 2.414161 3.765742 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 -2.762540 -1.131861 -0.389136 2 6 0 -1.561160 -1.542189 0.082563 3 6 0 -0.568738 -0.595211 0.589311 4 6 0 -0.906690 0.835094 0.529086 5 6 0 -2.192077 1.212011 -0.071993 6 6 0 -3.086834 0.280966 -0.476376 7 1 0 0.923943 -2.092195 0.890903 8 1 0 -3.519238 -1.841184 -0.726230 9 1 0 -1.296285 -2.598412 0.127123 10 6 0 0.676573 -1.030699 0.947085 11 6 0 0.014159 1.775937 0.881366 12 1 0 -2.386617 2.280710 -0.174031 13 1 0 -4.056732 0.551673 -0.889431 14 1 0 0.915471 1.558726 1.438089 15 8 0 1.429565 0.993653 -0.961792 16 8 0 3.271140 -0.359442 0.187128 17 16 0 2.056256 -0.253007 -0.579894 18 1 0 -0.049351 2.813074 0.565259 19 1 0 1.286922 -0.522268 1.692505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0871586 0.6681356 0.5827252 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4245763842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.013665 -0.001835 -0.006388 Ang= 1.74 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) = 0.271562338349E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0001 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 0.001593258 -0.000190103 0.000607800 2 6 -0.001959848 0.000991344 -0.000335297 3 6 -0.005717116 0.003457300 -0.002933446 4 6 0.005557921 0.004466511 0.001269061 5 6 0.001610451 -0.001779002 0.000697492 6 6 0.002520260 0.001121025 0.000433417 7 1 -0.000046839 0.000547513 0.002206626 8 1 0.000400208 -0.000163744 -0.000178703 9 1 -0.000764581 -0.000014483 0.000046339 10 6 -0.003068975 -0.011632678 0.011408988 11 6 -0.004954955 -0.002247475 -0.011536464 12 1 -0.000690293 -0.000500480 0.000884063 13 1 0.000348075 0.000318857 -0.000117243 14 1 0.000208126 0.000478975 -0.000208270 15 8 0.000318741 -0.000922374 0.004463311 16 8 -0.001737612 -0.000199631 -0.003012187 17 16 0.009593360 0.006333096 -0.010574827 18 1 -0.003108494 -0.000964754 0.005212361 19 1 -0.000101687 0.000900104 0.001666978 ------------------------------------------------------------------- Cartesian Forces: Max 0.011632678 RMS 0.003954976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014871781 RMS 0.002343033 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.07D-03 DEPred=-3.49D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 2.4000D+00 1.5781D+00 Trust test= 1.17D+00 RLast= 5.26D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00671 0.01627 0.01849 0.01929 0.02076 Eigenvalues --- 0.02092 0.02114 0.02118 0.02125 0.02132 Eigenvalues --- 0.02728 0.04087 0.04846 0.05506 0.06060 Eigenvalues --- 0.07628 0.09183 0.09946 0.11641 0.12240 Eigenvalues --- 0.13558 0.15985 0.15998 0.16012 0.16353 Eigenvalues --- 0.18580 0.20456 0.21990 0.22288 0.23381 Eigenvalues --- 0.24327 0.32082 0.32742 0.32808 0.33561 Eigenvalues --- 0.34861 0.34892 0.34973 0.34997 0.36721 Eigenvalues --- 0.40423 0.42430 0.43358 0.44154 0.45481 Eigenvalues --- 0.50478 0.62897 0.68759 0.887781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.56900434D-03 EMin= 6.71211120D-03 Quartic linear search produced a step of 0.57039. Iteration 1 RMS(Cart)= 0.07358118 RMS(Int)= 0.00321990 Iteration 2 RMS(Cart)= 0.00399886 RMS(Int)= 0.00087577 Iteration 3 RMS(Cart)= 0.00000900 RMS(Int)= 0.00087574 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087574 Iteration 1 RMS(Cart)= 0.00007500 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00002484 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002527 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55929 -0.00261 -0.00053 -0.00308 -0.00341 2.55589 R2 2.74424 -0.00073 -0.00067 -0.00236 -0.00267 2.74157 R3 2.06090 -0.00015 -0.00177 -0.00040 -0.00218 2.05872 R4 2.76344 0.00024 -0.00722 0.00056 -0.00680 2.75664 R5 2.05950 -0.00014 -0.00104 -0.00041 -0.00146 2.05804 R6 2.77964 0.00029 0.00144 0.00318 0.00435 2.78399 R7 2.58309 0.00644 -0.02008 0.03338 0.01283 2.59592 R8 2.77448 -0.00368 -0.00569 -0.00345 -0.00932 2.76515 R9 2.57534 -0.00903 -0.00844 -0.01367 -0.02154 2.55380 R10 2.55704 -0.00320 -0.00120 -0.00499 -0.00603 2.55101 R11 2.06177 -0.00038 0.00019 -0.00018 0.00002 2.06179 R12 2.05676 -0.00018 -0.00133 -0.00037 -0.00170 2.05506 R13 2.06242 -0.00091 0.00014 -0.00477 -0.00464 2.05778 R14 4.15740 0.01487 0.00000 0.00000 0.00000 4.15740 R15 2.05857 0.00140 0.00591 0.00605 0.01196 2.07053 R16 2.04360 -0.00005 0.00524 0.00113 0.00637 2.04997 R17 4.63371 -0.00124 0.00000 0.00000 0.00000 4.63371 R18 2.05243 -0.00181 0.00175 -0.00648 -0.00473 2.04770 R19 2.73374 -0.00037 -0.00191 0.00346 0.00157 2.73532 R20 2.72251 -0.00285 -0.00457 -0.00441 -0.00898 2.71353 A1 2.11039 -0.00005 0.00061 0.00081 0.00126 2.11165 A2 2.12479 -0.00034 0.00487 -0.00390 0.00104 2.12583 A3 2.04796 0.00039 -0.00547 0.00315 -0.00226 2.04570 A4 2.12528 -0.00016 -0.00293 0.00001 -0.00361 2.12167 A5 2.12171 -0.00064 0.00767 -0.00658 0.00140 2.12311 A6 2.03587 0.00081 -0.00462 0.00674 0.00243 2.03830 A7 2.04832 -0.00088 0.00462 -0.00128 0.00360 2.05192 A8 2.09747 0.00067 0.00366 0.00693 0.01284 2.11031 A9 2.12919 0.00029 -0.00883 -0.00284 -0.01438 2.11481 A10 2.05731 0.00024 -0.00170 0.00033 -0.00167 2.05563 A11 2.10073 0.00375 0.00067 0.01569 0.01483 2.11556 A12 2.11784 -0.00392 -0.00041 -0.01319 -0.01198 2.10585 A13 2.12307 0.00053 0.00038 0.00110 0.00066 2.12373 A14 2.03293 0.00013 -0.00434 0.00690 0.00286 2.03579 A15 2.12718 -0.00066 0.00417 -0.00800 -0.00354 2.12364 A16 2.09879 0.00040 0.00110 0.00173 0.00262 2.10140 A17 2.05305 0.00019 -0.00507 0.00307 -0.00192 2.05113 A18 2.13121 -0.00059 0.00396 -0.00461 -0.00057 2.13064 A19 2.09773 0.00098 0.01081 0.00855 0.02114 2.11887 A20 1.85152 -0.00459 -0.02552 -0.02916 -0.05748 1.79404 A21 2.14224 -0.00062 -0.00812 -0.00879 -0.01904 2.12320 A22 1.73751 0.00262 0.01845 0.01793 0.03814 1.77565 A23 1.94140 -0.00037 0.01027 -0.00355 0.00647 1.94787 A24 1.52937 0.00242 -0.01655 0.02178 0.00432 1.53369 A25 2.16225 0.00026 -0.00692 0.01000 0.00117 2.16342 A26 1.54627 -0.00052 -0.01965 -0.00634 -0.02678 1.51949 A27 2.14659 -0.00019 0.01247 -0.00019 0.01232 2.15891 A28 1.41192 0.00018 -0.02604 -0.00893 -0.03470 1.37722 A29 1.97183 0.00014 -0.00582 -0.00573 -0.01113 1.96070 A30 1.69071 0.00332 0.04342 0.07271 0.11596 1.80668 A31 1.90345 0.00475 0.00831 0.02656 0.03357 1.93702 A32 1.78870 -0.00284 -0.00712 0.00211 -0.00878 1.77992 A33 1.70438 0.00177 0.00123 0.00828 0.00971 1.71410 A34 2.17672 0.00078 0.01869 0.00855 0.02877 2.20549 D1 0.05782 -0.00059 -0.01112 -0.02378 -0.03479 0.02304 D2 -3.11193 -0.00060 -0.00670 -0.01634 -0.02299 -3.13492 D3 -3.09396 -0.00028 -0.01016 -0.01658 -0.02662 -3.12058 D4 0.01947 -0.00029 -0.00574 -0.00914 -0.01482 0.00465 D5 -0.01190 0.00013 -0.00224 0.00103 -0.00108 -0.01297 D6 3.11238 0.00034 -0.00231 0.01347 0.01119 3.12357 D7 3.13945 -0.00015 -0.00322 -0.00582 -0.00890 3.13055 D8 -0.01946 0.00005 -0.00329 0.00662 0.00337 -0.01609 D9 -0.03320 0.00013 0.00690 0.01748 0.02418 -0.00902 D10 -3.04028 -0.00058 0.01226 -0.00514 0.00720 -3.03309 D11 3.13524 0.00016 0.00244 0.01059 0.01294 -3.13500 D12 0.12816 -0.00055 0.00780 -0.01204 -0.00404 0.12411 D13 -0.03334 0.00070 0.00935 0.00980 0.01926 -0.01407 D14 -3.04705 0.00037 0.02321 -0.01380 0.00949 -3.03757 D15 2.97113 0.00145 0.00488 0.03367 0.03854 3.00968 D16 -0.04258 0.00111 0.01874 0.01007 0.02876 -0.01382 D17 -0.03929 -0.00013 -0.06780 -0.01443 -0.08183 -0.12112 D18 1.90789 0.00036 -0.05688 -0.00849 -0.06518 1.84271 D19 -2.66993 -0.00001 -0.09970 -0.00470 -0.10435 -2.77428 D20 -3.03998 -0.00077 -0.06325 -0.03830 -0.10095 -3.14094 D21 -1.09280 -0.00029 -0.05233 -0.03236 -0.08430 -1.17711 D22 0.61256 -0.00066 -0.09515 -0.02857 -0.12346 0.48910 D23 0.07923 -0.00113 -0.02270 -0.03226 -0.05491 0.02432 D24 -3.06313 -0.00100 -0.00677 -0.03976 -0.04644 -3.10958 D25 3.09162 -0.00019 -0.03663 -0.00618 -0.04312 3.04850 D26 -0.05074 -0.00007 -0.02071 -0.01367 -0.03466 -0.08539 D27 -0.27315 0.00057 0.05068 0.00975 0.06024 -0.21290 D28 1.08903 0.00038 0.00627 -0.00717 -0.00120 1.08783 D29 2.78691 0.00399 0.04588 0.07549 0.12131 2.90823 D30 3.00082 -0.00012 0.06510 -0.01579 0.04934 3.05017 D31 -1.92019 -0.00030 0.02070 -0.03271 -0.01210 -1.93229 D32 -0.22230 0.00331 0.06030 0.04995 0.11041 -0.11189 D33 -0.05780 0.00070 0.01916 0.02730 0.04647 -0.01133 D34 3.10190 0.00047 0.01933 0.01420 0.03364 3.13554 D35 3.08460 0.00057 0.00252 0.03519 0.03757 3.12217 D36 -0.03888 0.00035 0.00269 0.02210 0.02475 -0.01414 D37 0.55320 -0.00013 0.05150 0.05895 0.10961 0.66281 D38 2.79059 0.00042 0.06976 0.07213 0.14147 2.93206 D39 2.74180 0.00032 0.06234 0.06501 0.12644 2.86824 D40 -1.30399 0.00087 0.08059 0.07819 0.15830 -1.14569 D41 -1.60166 0.00039 0.07075 0.06536 0.13503 -1.46663 D42 0.63573 0.00095 0.08900 0.07854 0.16689 0.80262 D43 -1.32930 0.00053 0.00604 0.04847 0.05498 -1.27433 D44 0.84651 0.00089 0.00509 0.06129 0.06866 0.91517 D45 2.80592 0.00063 -0.00656 0.04589 0.03896 2.84488 D46 0.42285 -0.00166 -0.02596 -0.05551 -0.08369 0.33916 D47 -1.47302 -0.00205 -0.03064 -0.07200 -0.10295 -1.57597 Item Value Threshold Converged? Maximum Force 0.009317 0.000450 NO RMS Force 0.001769 0.000300 NO Maximum Displacement 0.359289 0.001800 NO RMS Displacement 0.074359 0.001200 NO Predicted change in Energy=-2.226910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971428 -1.036176 -0.335728 2 6 0 -1.775551 -1.548754 0.033658 3 6 0 -0.715319 -0.702917 0.570704 4 6 0 -0.987757 0.740174 0.687574 5 6 0 -2.293708 1.226018 0.240846 6 6 0 -3.236623 0.386777 -0.237606 7 1 0 0.740627 -2.279037 0.737209 8 1 0 -3.772643 -1.666946 -0.719181 9 1 0 -1.562863 -2.614222 -0.041264 10 6 0 0.534898 -1.213164 0.823019 11 6 0 -0.021196 1.607270 1.062031 12 1 0 -2.464350 2.301612 0.306953 13 1 0 -4.211215 0.740129 -0.566165 14 1 0 0.934455 1.306628 1.478127 15 8 0 1.186813 0.939994 -0.964796 16 8 0 3.038681 -0.724681 -0.315705 17 16 0 1.738228 -0.391008 -0.825027 18 1 0 -0.107231 2.682895 0.962997 19 1 0 1.226250 -0.723499 1.517834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352517 0.000000 3 C 2.454120 1.458749 0.000000 4 C 2.852633 2.507472 1.473225 0.000000 5 C 2.430897 2.830330 2.514141 1.463256 0.000000 6 C 1.450776 2.440204 2.863175 2.457284 1.349937 7 H 4.058972 2.712831 2.152129 3.479283 4.662508 8 H 1.089428 2.137548 3.455486 3.940657 3.387940 9 H 2.135648 1.089070 2.178514 3.480506 3.919332 10 C 3.697071 2.464525 1.373702 2.480393 3.780151 11 C 4.200643 3.754437 2.461742 1.351412 2.446224 12 H 3.436713 3.921027 3.486527 2.182497 1.091051 13 H 2.178402 3.395767 3.949195 3.458691 2.136396 14 H 4.902521 4.193307 2.753805 2.154238 3.458092 15 O 4.646713 3.995795 2.945339 2.738432 3.694511 16 O 6.018209 4.896732 3.857294 4.400519 5.705204 17 S 4.778756 3.797941 2.839938 3.316403 4.472959 18 H 4.870503 4.642609 3.462281 2.150663 2.724826 19 H 4.599343 3.448860 2.160364 2.780916 4.221542 6 7 8 9 10 6 C 0.000000 7 H 4.886241 0.000000 8 H 2.176467 4.781771 0.000000 9 H 3.441805 2.454473 2.498006 0.000000 10 C 4.231915 1.088932 4.597739 2.666561 0.000000 11 C 3.676633 3.973571 5.288342 4.627634 2.884652 12 H 2.135309 5.607081 4.302793 5.009927 4.649244 13 H 1.087492 5.944316 2.451483 4.305922 5.317027 14 H 4.603016 3.666541 5.985572 4.890625 2.634039 15 O 4.516817 3.668524 5.608268 4.587601 2.873563 16 O 6.373451 2.967441 6.888018 4.981957 2.793607 17 S 5.069433 2.645835 5.657642 4.056373 2.200000 18 H 4.062844 5.038910 5.931786 5.584520 3.951101 19 H 4.922552 1.806905 5.557271 3.712785 1.095677 11 12 13 14 15 11 C 0.000000 12 H 2.649766 0.000000 13 H 4.578124 2.500420 0.000000 14 H 1.084799 3.730083 5.565786 0.000000 15 O 2.452054 4.099066 5.416416 2.483138 0.000000 16 O 4.086441 6.311062 7.400635 3.431008 2.573301 17 S 3.263384 5.117934 6.061547 2.971959 1.447467 18 H 1.083596 2.476244 4.791176 1.801272 2.903212 19 H 2.682603 4.923217 6.004272 2.051374 2.988681 16 17 18 19 16 O 0.000000 17 S 1.435941 0.000000 18 H 4.810760 4.006449 0.000000 19 H 2.578133 2.421088 3.699937 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 -2.672889 -1.197163 -0.406039 2 6 0 -1.485919 -1.558333 0.132440 3 6 0 -0.541472 -0.566132 0.633943 4 6 0 -0.920712 0.853137 0.523294 5 6 0 -2.207800 1.168746 -0.097121 6 6 0 -3.041784 0.200288 -0.531735 7 1 0 0.995036 -1.984151 1.143872 8 1 0 -3.389317 -1.935649 -0.764121 9 1 0 -1.195541 -2.603770 0.226331 10 6 0 0.710501 -0.936302 1.061257 11 6 0 -0.055183 1.837099 0.853434 12 1 0 -2.456262 2.226373 -0.197540 13 1 0 -4.002138 0.427356 -0.988682 14 1 0 0.874428 1.672284 1.387708 15 8 0 1.383379 1.003718 -0.948948 16 8 0 3.272931 -0.405549 0.083252 17 16 0 2.007569 -0.248182 -0.577067 18 1 0 -0.203833 2.879452 0.597343 19 1 0 1.297587 -0.304364 1.736899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391846 0.6827706 0.5949286 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0145139370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.015329 -0.000592 -0.008546 Ang= 2.01 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) = 0.303873314749E-03 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090027 -0.000847722 -0.000107338 2 6 -0.000371123 -0.000584687 -0.000051706 3 6 0.003891283 0.000733053 0.001217645 4 6 -0.000315343 -0.003048366 -0.001285685 5 6 -0.001010444 0.001239014 -0.000165157 6 6 -0.000893020 0.000150120 -0.000082058 7 1 -0.000113566 0.001342795 0.000011169 8 1 -0.000141927 -0.000772693 -0.000285440 9 1 -0.000446808 -0.000471832 -0.000155354 10 6 -0.010032591 -0.004476054 0.012465416 11 6 0.004560722 0.003489907 -0.002010405 12 1 -0.000432224 -0.000012864 0.000308988 13 1 -0.000471143 0.000515823 -0.000132859 14 1 -0.000444202 0.000778800 -0.000824828 15 8 0.002614683 -0.002916753 0.003845734 16 8 -0.000234540 0.000328389 -0.001495757 17 16 0.007498190 0.006913480 -0.013731752 18 1 -0.002005735 -0.000495123 0.001916937 19 1 -0.001562184 -0.001865287 0.000562450 ------------------------------------------------------------------- Cartesian Forces: Max 0.013731752 RMS 0.003480421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015775397 RMS 0.001901291 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 Update second derivatives using D2CorX and points 5 6 DE= -2.41D-03 DEPred=-2.23D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 2.6540D+00 1.5843D+00 Trust test= 1.08D+00 RLast= 5.28D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00561 0.01658 0.01908 0.01945 0.02060 Eigenvalues --- 0.02083 0.02113 0.02116 0.02122 0.02129 Eigenvalues --- 0.02837 0.04036 0.04170 0.05232 0.06054 Eigenvalues --- 0.07966 0.08995 0.09739 0.11527 0.12393 Eigenvalues --- 0.13511 0.15988 0.16001 0.16008 0.16348 Eigenvalues --- 0.18642 0.19797 0.22002 0.22291 0.23226 Eigenvalues --- 0.24431 0.32224 0.32744 0.32820 0.33393 Eigenvalues --- 0.34889 0.34901 0.34997 0.35006 0.36889 Eigenvalues --- 0.41638 0.42503 0.44039 0.44414 0.45605 Eigenvalues --- 0.52477 0.63248 0.70548 0.887151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.11834637D-03 EMin= 5.61454837D-03 Quartic linear search produced a step of 0.32633. Iteration 1 RMS(Cart)= 0.04672115 RMS(Int)= 0.00170874 Iteration 2 RMS(Cart)= 0.00194701 RMS(Int)= 0.00056983 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00056983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056983 Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000850 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55589 0.00036 -0.00111 0.00046 -0.00055 2.55533 R2 2.74157 0.00129 -0.00087 0.00365 0.00296 2.74452 R3 2.05872 0.00065 -0.00071 0.00205 0.00134 2.06006 R4 2.75664 0.00192 -0.00222 0.00427 0.00197 2.75861 R5 2.05804 0.00039 -0.00048 0.00125 0.00077 2.05882 R6 2.78399 0.00009 0.00142 0.00040 0.00183 2.78583 R7 2.59592 -0.00246 0.00419 -0.01615 -0.01218 2.58374 R8 2.76515 0.00256 -0.00304 0.00568 0.00254 2.76770 R9 2.55380 0.00380 -0.00703 0.01176 0.00516 2.55895 R10 2.55101 0.00128 -0.00197 0.00376 0.00188 2.55289 R11 2.06179 0.00007 0.00001 0.00023 0.00023 2.06202 R12 2.05506 0.00063 -0.00056 0.00208 0.00152 2.05658 R13 2.05778 -0.00134 -0.00151 -0.00450 -0.00601 2.05177 R14 4.15740 0.01578 0.00000 0.00000 0.00000 4.15740 R15 2.07053 -0.00146 0.00390 -0.00433 -0.00043 2.07010 R16 2.04997 -0.00092 0.00208 -0.00230 -0.00022 2.04976 R17 4.63371 0.00037 0.00000 0.00000 0.00000 4.63371 R18 2.04770 -0.00051 -0.00154 -0.00115 -0.00270 2.04500 R19 2.73532 -0.00266 0.00051 -0.00499 -0.00461 2.73070 R20 2.71353 -0.00082 -0.00293 -0.00218 -0.00511 2.70843 A1 2.11165 -0.00018 0.00041 -0.00201 -0.00166 2.10998 A2 2.12583 -0.00043 0.00034 -0.00167 -0.00131 2.12452 A3 2.04570 0.00062 -0.00074 0.00368 0.00296 2.04867 A4 2.12167 0.00069 -0.00118 0.00285 0.00135 2.12302 A5 2.12311 -0.00091 0.00046 -0.00412 -0.00351 2.11959 A6 2.03830 0.00021 0.00079 0.00122 0.00216 2.04046 A7 2.05192 -0.00023 0.00118 0.00083 0.00215 2.05407 A8 2.11031 -0.00116 0.00419 -0.00713 -0.00181 2.10851 A9 2.11481 0.00141 -0.00469 0.00645 0.00039 2.11520 A10 2.05563 -0.00020 -0.00055 -0.00331 -0.00410 2.05154 A11 2.11556 0.00030 0.00484 0.00813 0.01229 2.12785 A12 2.10585 -0.00007 -0.00391 -0.00303 -0.00624 2.09961 A13 2.12373 0.00023 0.00021 0.00312 0.00299 2.12672 A14 2.03579 0.00018 0.00093 -0.00133 -0.00023 2.03556 A15 2.12364 -0.00041 -0.00116 -0.00174 -0.00273 2.12091 A16 2.10140 -0.00029 0.00085 -0.00117 -0.00039 2.10101 A17 2.05113 0.00048 -0.00063 0.00183 0.00123 2.05236 A18 2.13064 -0.00019 -0.00019 -0.00066 -0.00082 2.12981 A19 2.11887 -0.00028 0.00690 -0.00518 0.00260 2.12147 A20 1.79404 -0.00126 -0.01876 -0.00801 -0.02809 1.76595 A21 2.12320 0.00046 -0.00621 0.00552 -0.00122 2.12198 A22 1.77565 0.00084 0.01245 -0.00192 0.01137 1.78702 A23 1.94787 -0.00040 0.00211 -0.00356 -0.00171 1.94616 A24 1.53369 0.00112 0.00141 0.01942 0.02069 1.55438 A25 2.16342 0.00014 0.00038 0.00899 0.00838 2.17179 A26 1.51949 0.00003 -0.00874 0.00383 -0.00563 1.51386 A27 2.15891 -0.00041 0.00402 -0.00954 -0.00608 2.15283 A28 1.37722 -0.00032 -0.01132 -0.02055 -0.03139 1.34583 A29 1.96070 0.00029 -0.00363 0.00097 -0.00241 1.95830 A30 1.80668 0.00149 0.03784 0.04220 0.08042 1.88710 A31 1.93702 0.00422 0.01095 0.02613 0.03504 1.97206 A32 1.77992 -0.00319 -0.00287 -0.00166 -0.00741 1.77251 A33 1.71410 0.00230 0.00317 0.00587 0.00919 1.72329 A34 2.20549 0.00000 0.00939 0.00339 0.01384 2.21933 D1 0.02304 -0.00012 -0.01135 -0.00583 -0.01710 0.00594 D2 -3.13492 -0.00044 -0.00750 -0.00969 -0.01718 3.13109 D3 -3.12058 0.00011 -0.00869 -0.00077 -0.00940 -3.12997 D4 0.00465 -0.00020 -0.00484 -0.00464 -0.00947 -0.00482 D5 -0.01297 0.00034 -0.00035 0.00698 0.00669 -0.00628 D6 3.12357 0.00022 0.00365 0.00705 0.01070 3.13427 D7 3.13055 0.00012 -0.00290 0.00215 -0.00069 3.12987 D8 -0.01609 0.00000 0.00110 0.00222 0.00332 -0.01276 D9 -0.00902 -0.00042 0.00789 -0.00470 0.00305 -0.00597 D10 -3.03309 -0.00074 0.00235 -0.00657 -0.00417 -3.03726 D11 -3.13500 -0.00011 0.00422 -0.00097 0.00317 -3.13183 D12 0.12411 -0.00043 -0.00132 -0.00284 -0.00405 0.12007 D13 -0.01407 0.00075 0.00629 0.01381 0.02012 0.00605 D14 -3.03757 0.00055 0.00310 -0.00312 0.00003 -3.03754 D15 3.00968 0.00088 0.01258 0.01471 0.02722 3.03690 D16 -0.01382 0.00068 0.00939 -0.00221 0.00713 -0.00669 D17 -0.12112 0.00071 -0.02670 0.00024 -0.02630 -0.14742 D18 1.84271 0.00068 -0.02127 -0.01082 -0.03168 1.81102 D19 -2.77428 0.00137 -0.03405 0.00912 -0.02503 -2.79931 D20 -3.14094 0.00050 -0.03294 -0.00127 -0.03389 3.10836 D21 -1.17711 0.00047 -0.02751 -0.01233 -0.03927 -1.21638 D22 0.48910 0.00116 -0.04029 0.00760 -0.03262 0.45648 D23 0.02432 -0.00057 -0.01792 -0.01321 -0.03105 -0.00674 D24 -3.10958 -0.00050 -0.01516 -0.02071 -0.03573 3.13788 D25 3.04850 -0.00035 -0.01407 0.00441 -0.00999 3.03851 D26 -0.08539 -0.00027 -0.01131 -0.00309 -0.01467 -0.10006 D27 -0.21290 0.00033 0.01966 0.01268 0.03235 -0.18056 D28 1.08783 -0.00008 -0.00039 -0.01200 -0.01276 1.07507 D29 2.90823 0.00169 0.03959 0.04043 0.07973 2.98796 D30 3.05017 0.00013 0.01610 -0.00474 0.01152 3.06169 D31 -1.93229 -0.00028 -0.00395 -0.02942 -0.03359 -1.96587 D32 -0.11189 0.00150 0.03603 0.02301 0.05891 -0.05298 D33 -0.01133 0.00003 0.01516 0.00292 0.01804 0.00671 D34 3.13554 0.00016 0.01098 0.00284 0.01384 -3.13380 D35 3.12217 -0.00004 0.01226 0.01080 0.02296 -3.13805 D36 -0.01414 0.00008 0.00808 0.01071 0.01876 0.00462 D37 0.66281 0.00086 0.03577 0.05531 0.09026 0.75306 D38 2.93206 0.00061 0.04617 0.06073 0.10622 3.03829 D39 2.86824 0.00038 0.04126 0.04533 0.08609 2.95433 D40 -1.14569 0.00013 0.05166 0.05074 0.10206 -1.04363 D41 -1.46663 0.00024 0.04406 0.04567 0.08952 -1.37711 D42 0.80262 -0.00002 0.05446 0.05108 0.10549 0.90811 D43 -1.27433 0.00117 0.01794 0.06609 0.08467 -1.18966 D44 0.91517 0.00137 0.02241 0.07853 0.10207 1.01725 D45 2.84488 0.00143 0.01271 0.07075 0.08262 2.92750 D46 0.33916 -0.00060 -0.02731 -0.05934 -0.08849 0.25067 D47 -1.57597 -0.00093 -0.03360 -0.06742 -0.10123 -1.67720 Item Value Threshold Converged? Maximum Force 0.003546 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.242507 0.001800 NO RMS Displacement 0.046638 0.001200 NO Predicted change in Energy=-7.779553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949702 -1.038858 -0.358374 2 6 0 -1.756986 -1.544956 0.028671 3 6 0 -0.704700 -0.693331 0.574954 4 6 0 -0.980693 0.750516 0.686257 5 6 0 -2.295064 1.224635 0.247279 6 6 0 -3.226876 0.382710 -0.250625 7 1 0 0.737314 -2.265919 0.797149 8 1 0 -3.740356 -1.675030 -0.756555 9 1 0 -1.542995 -2.611055 -0.039173 10 6 0 0.535459 -1.200296 0.847689 11 6 0 -0.028282 1.634088 1.068237 12 1 0 -2.484679 2.295235 0.339579 13 1 0 -4.201785 0.732886 -0.584268 14 1 0 0.939788 1.356441 1.471093 15 8 0 1.216453 0.941341 -0.927585 16 8 0 3.001007 -0.853010 -0.437841 17 16 0 1.698339 -0.418665 -0.848413 18 1 0 -0.161260 2.707239 1.026376 19 1 0 1.225086 -0.692879 1.531030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352225 0.000000 3 C 2.455713 1.459793 0.000000 4 C 2.858341 2.510824 1.474195 0.000000 5 C 2.432851 2.829832 2.513010 1.464603 0.000000 6 C 1.452340 2.440180 2.863707 2.461375 1.350933 7 H 4.054011 2.707744 2.145183 3.473143 4.656354 8 H 1.090135 2.137114 3.457145 3.947242 3.391844 9 H 2.133663 1.089478 2.181183 3.484622 3.919206 10 C 3.691477 2.458634 1.367257 2.475972 3.775266 11 C 4.208867 3.765028 2.473408 1.354140 2.445388 12 H 3.437959 3.920876 3.486438 2.183648 1.091173 13 H 2.181242 3.397249 3.950632 3.462656 2.137493 14 H 4.920625 4.215599 2.776504 2.161333 3.461121 15 O 4.647799 3.992171 2.936086 2.732828 3.713666 16 O 5.954141 4.830622 3.844933 4.437208 5.730127 17 S 4.714771 3.738592 2.806423 3.301425 4.455136 18 H 4.870953 4.650045 3.473180 2.148468 2.712605 19 H 4.595477 3.446138 2.153638 2.768120 4.209077 6 7 8 9 10 6 C 0.000000 7 H 4.881380 0.000000 8 H 2.180349 4.776262 0.000000 9 H 3.441337 2.453236 2.493827 0.000000 10 C 4.226981 1.085750 4.591466 2.663970 0.000000 11 C 3.679177 3.983677 5.297133 4.641331 2.898306 12 H 2.134701 5.603101 4.305954 5.010180 4.647380 13 H 1.088296 5.941031 2.457775 4.306766 5.313113 14 H 4.612327 3.690080 6.004663 4.917941 2.662521 15 O 4.529185 3.672982 5.607548 4.585122 2.863906 16 O 6.352053 2.940377 6.798769 4.888518 2.802164 17 S 5.025664 2.654014 5.582678 3.995959 2.200000 18 H 4.053661 5.058881 5.932373 5.597217 3.973182 19 H 4.914382 1.803041 5.554573 3.715806 1.095451 11 12 13 14 15 11 C 0.000000 12 H 2.646119 0.000000 13 H 4.578326 2.498576 0.000000 14 H 1.084685 3.726746 5.572173 0.000000 15 O 2.452054 4.139700 5.433105 2.450002 0.000000 16 O 4.198871 6.372486 7.376769 3.574119 2.577630 17 S 3.296750 5.125838 6.017251 3.017699 1.445025 18 H 1.082168 2.457583 4.776829 1.798537 2.972281 19 H 2.683260 4.910269 5.996518 2.069951 2.952208 16 17 18 19 16 O 0.000000 17 S 1.433237 0.000000 18 H 4.981890 4.091970 0.000000 19 H 2.656310 2.441497 3.706404 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 -2.619168 -1.251325 -0.405194 2 6 0 -1.434966 -1.565722 0.166934 3 6 0 -0.523822 -0.535806 0.656918 4 6 0 -0.933523 0.871718 0.501117 5 6 0 -2.229983 1.134109 -0.127695 6 6 0 -3.027742 0.133637 -0.560887 7 1 0 1.016765 -1.898187 1.267098 8 1 0 -3.305393 -2.019598 -0.761913 9 1 0 -1.123863 -2.601708 0.296978 10 6 0 0.719557 -0.864143 1.121241 11 6 0 -0.106675 1.897014 0.815418 12 1 0 -2.519917 2.180848 -0.232267 13 1 0 -3.988386 0.325532 -1.034942 14 1 0 0.833611 1.786527 1.344754 15 8 0 1.397471 1.030612 -0.916477 16 8 0 3.268182 -0.472578 0.024287 17 16 0 1.983737 -0.243602 -0.568959 18 1 0 -0.326516 2.930995 0.583812 19 1 0 1.286610 -0.187925 1.770233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0038726 0.6898777 0.5979541 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9931596402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.011856 0.000872 -0.005438 Ang= 1.50 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) = -0.645367839070E-03 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336640 0.000191830 0.000136347 2 6 -0.000916710 -0.000500149 -0.000075718 3 6 -0.001824426 0.003737655 0.000118714 4 6 0.000410689 -0.000813104 -0.000006968 5 6 -0.001788240 0.000319425 -0.000323217 6 6 0.000135495 0.000053145 0.000164908 7 1 0.000877621 -0.000421685 -0.000810381 8 1 0.000028094 -0.000229482 -0.000135355 9 1 -0.000042487 -0.000210926 -0.000254298 10 6 -0.005543696 -0.004820694 0.015040073 11 6 0.000700537 -0.000214881 0.000423538 12 1 -0.000152914 -0.000017694 -0.000233254 13 1 -0.000054998 0.000191663 0.000168491 14 1 -0.000717130 0.000057982 -0.001649196 15 8 0.002085772 -0.001840896 0.002762270 16 8 0.000661679 0.000099186 -0.000739872 17 16 0.008176510 0.006109774 -0.014453147 18 1 -0.001001615 0.000048294 -0.000208697 19 1 -0.000697541 -0.001739441 0.000075762 ------------------------------------------------------------------- Cartesian Forces: Max 0.015040073 RMS 0.003358500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016090468 RMS 0.001855198 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 6 7 DE= -9.49D-04 DEPred=-7.78D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 2.6645D+00 1.1001D+00 Trust test= 1.22D+00 RLast= 3.67D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00446 0.01609 0.01891 0.01940 0.02074 Eigenvalues --- 0.02081 0.02112 0.02115 0.02123 0.02129 Eigenvalues --- 0.02764 0.03551 0.04156 0.05051 0.06029 Eigenvalues --- 0.08104 0.08966 0.09616 0.11375 0.12401 Eigenvalues --- 0.13463 0.15953 0.16001 0.16008 0.16343 Eigenvalues --- 0.18554 0.19564 0.22003 0.22216 0.23172 Eigenvalues --- 0.24452 0.32005 0.32717 0.32836 0.33384 Eigenvalues --- 0.34890 0.34901 0.34997 0.35012 0.37552 Eigenvalues --- 0.41838 0.42280 0.44107 0.45138 0.47080 Eigenvalues --- 0.55626 0.62805 0.69934 0.888121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.88480399D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50570 -0.50570 Iteration 1 RMS(Cart)= 0.03929809 RMS(Int)= 0.00158838 Iteration 2 RMS(Cart)= 0.00174176 RMS(Int)= 0.00062873 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00062873 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55533 0.00031 -0.00028 -0.00054 -0.00074 2.55459 R2 2.74452 -0.00004 0.00149 -0.00028 0.00139 2.74592 R3 2.06006 0.00016 0.00068 0.00033 0.00100 2.06106 R4 2.75861 0.00156 0.00100 0.00434 0.00524 2.76385 R5 2.05882 0.00021 0.00039 0.00066 0.00105 2.05987 R6 2.78583 -0.00095 0.00093 -0.00247 -0.00139 2.78443 R7 2.58374 0.00430 -0.00616 0.01221 0.00602 2.58976 R8 2.76770 0.00186 0.00129 0.00545 0.00667 2.77436 R9 2.55895 -0.00012 0.00261 -0.00570 -0.00272 2.55623 R10 2.55289 -0.00042 0.00095 -0.00337 -0.00232 2.55057 R11 2.06202 -0.00001 0.00012 -0.00015 -0.00003 2.06199 R12 2.05658 0.00006 0.00077 -0.00011 0.00066 2.05724 R13 2.05177 0.00061 -0.00304 0.00226 -0.00078 2.05099 R14 4.15740 0.01609 0.00000 0.00000 0.00000 4.15740 R15 2.07010 -0.00120 -0.00022 -0.00510 -0.00531 2.06479 R16 2.04976 -0.00127 -0.00011 -0.00560 -0.00571 2.04405 R17 4.63371 0.00115 0.00000 0.00000 0.00000 4.63371 R18 2.04500 0.00018 -0.00136 0.00028 -0.00108 2.04392 R19 2.73070 -0.00133 -0.00233 -0.00418 -0.00680 2.72390 R20 2.70843 0.00036 -0.00258 -0.00041 -0.00300 2.70543 A1 2.10998 0.00003 -0.00084 -0.00023 -0.00106 2.10892 A2 2.12452 -0.00021 -0.00066 -0.00072 -0.00139 2.12313 A3 2.04867 0.00017 0.00150 0.00097 0.00246 2.05112 A4 2.12302 0.00038 0.00068 0.00272 0.00316 2.12618 A5 2.11959 -0.00037 -0.00178 -0.00182 -0.00348 2.11612 A6 2.04046 -0.00002 0.00109 -0.00089 0.00033 2.04079 A7 2.05407 -0.00071 0.00109 -0.00372 -0.00247 2.05160 A8 2.10851 -0.00022 -0.00091 -0.00522 -0.00516 2.10334 A9 2.11520 0.00093 0.00020 0.00916 0.00818 2.12338 A10 2.05154 0.00035 -0.00207 0.00090 -0.00128 2.05025 A11 2.12785 -0.00070 0.00621 -0.00004 0.00536 2.13321 A12 2.09961 0.00034 -0.00316 -0.00001 -0.00253 2.09708 A13 2.12672 0.00003 0.00151 0.00122 0.00252 2.12924 A14 2.03556 0.00022 -0.00012 0.00079 0.00077 2.03633 A15 2.12091 -0.00025 -0.00138 -0.00201 -0.00329 2.11762 A16 2.10101 -0.00010 -0.00020 -0.00090 -0.00106 2.09995 A17 2.05236 0.00026 0.00062 0.00167 0.00227 2.05463 A18 2.12981 -0.00016 -0.00042 -0.00077 -0.00121 2.12860 A19 2.12147 0.00022 0.00131 -0.00136 0.00049 2.12196 A20 1.76595 -0.00045 -0.01420 -0.00011 -0.01531 1.75065 A21 2.12198 0.00048 -0.00062 0.01006 0.00909 2.13107 A22 1.78702 -0.00002 0.00575 -0.01504 -0.00875 1.77827 A23 1.94616 -0.00057 -0.00086 -0.00609 -0.00705 1.93912 A24 1.55438 0.00021 0.01046 0.01026 0.02086 1.57524 A25 2.17179 0.00016 0.00424 0.00386 0.00729 2.17909 A26 1.51386 0.00231 -0.00285 0.01409 0.01015 1.52401 A27 2.15283 -0.00081 -0.00308 -0.00944 -0.01285 2.13997 A28 1.34583 -0.00183 -0.01587 -0.03268 -0.04792 1.29791 A29 1.95830 0.00064 -0.00122 0.00570 0.00510 1.96340 A30 1.88710 -0.00055 0.04067 0.01425 0.05582 1.94292 A31 1.97206 0.00383 0.01772 0.02542 0.03998 2.01204 A32 1.77251 -0.00367 -0.00375 -0.00926 -0.01605 1.75647 A33 1.72329 0.00161 0.00465 0.00592 0.01096 1.73425 A34 2.21933 0.00046 0.00700 0.00451 0.01266 2.23199 D1 0.00594 0.00010 -0.00865 0.00264 -0.00592 0.00001 D2 3.13109 -0.00009 -0.00869 0.00357 -0.00505 3.12603 D3 -3.12997 0.00011 -0.00475 -0.00157 -0.00629 -3.13626 D4 -0.00482 -0.00007 -0.00479 -0.00064 -0.00542 -0.01024 D5 -0.00628 0.00020 0.00338 0.00266 0.00606 -0.00022 D6 3.13427 0.00006 0.00541 0.00166 0.00702 3.14129 D7 3.12987 0.00019 -0.00035 0.00669 0.00640 3.13627 D8 -0.01276 0.00004 0.00168 0.00568 0.00735 -0.00541 D9 -0.00597 -0.00041 0.00154 -0.00666 -0.00523 -0.01119 D10 -3.03726 -0.00048 -0.00211 -0.00946 -0.01142 -3.04868 D11 -3.13183 -0.00023 0.00161 -0.00754 -0.00602 -3.13785 D12 0.12007 -0.00029 -0.00205 -0.01034 -0.01222 0.10785 D13 0.00605 0.00043 0.01018 0.00554 0.01569 0.02174 D14 -3.03754 0.00047 0.00002 -0.00440 -0.00434 -3.04188 D15 3.03690 0.00042 0.01376 0.00739 0.02106 3.05795 D16 -0.00669 0.00045 0.00360 -0.00255 0.00103 -0.00566 D17 -0.14742 0.00098 -0.01330 0.01708 0.00388 -0.14354 D18 1.81102 0.00072 -0.01602 -0.00260 -0.01816 1.79287 D19 -2.79931 0.00081 -0.01266 0.01229 -0.00054 -2.79984 D20 3.10836 0.00102 -0.01714 0.01505 -0.00185 3.10651 D21 -1.21638 0.00076 -0.01986 -0.00464 -0.02389 -1.24027 D22 0.45648 0.00085 -0.01650 0.01026 -0.00627 0.45021 D23 -0.00674 -0.00016 -0.01570 -0.00062 -0.01624 -0.02298 D24 3.13788 -0.00004 -0.01807 -0.00032 -0.01829 3.11959 D25 3.03851 -0.00026 -0.00505 0.00915 0.00382 3.04233 D26 -0.10006 -0.00013 -0.00742 0.00945 0.00177 -0.09829 D27 -0.18056 0.00026 0.01636 0.01326 0.02964 -0.15091 D28 1.07507 -0.00035 -0.00645 -0.01810 -0.02494 1.05013 D29 2.98796 0.00040 0.04032 0.00705 0.04684 3.03480 D30 3.06169 0.00030 0.00583 0.00300 0.00901 3.07070 D31 -1.96587 -0.00032 -0.01698 -0.02836 -0.04557 -2.01144 D32 -0.05298 0.00044 0.02979 -0.00321 0.02621 -0.02678 D33 0.00671 -0.00016 0.00912 -0.00358 0.00545 0.01216 D34 -3.13380 -0.00001 0.00700 -0.00253 0.00445 -3.12935 D35 -3.13805 -0.00029 0.01161 -0.00390 0.00760 -3.13046 D36 0.00462 -0.00015 0.00949 -0.00285 0.00660 0.01122 D37 0.75306 0.00029 0.04564 0.03705 0.08168 0.83475 D38 3.03829 0.00004 0.05372 0.04083 0.09370 3.13198 D39 2.95433 0.00033 0.04354 0.02942 0.07265 3.02698 D40 -1.04363 0.00008 0.05161 0.03320 0.08466 -0.95897 D41 -1.37711 -0.00021 0.04527 0.02447 0.06950 -1.30761 D42 0.90811 -0.00045 0.05334 0.02825 0.08152 0.98963 D43 -1.18966 0.00050 0.04282 0.05189 0.09566 -1.09400 D44 1.01725 0.00036 0.05162 0.05919 0.11206 1.12930 D45 2.92750 0.00063 0.04178 0.05472 0.09542 3.02293 D46 0.25067 -0.00173 -0.04475 -0.05271 -0.09916 0.15152 D47 -1.67720 -0.00089 -0.05119 -0.05477 -0.10598 -1.78318 Item Value Threshold Converged? Maximum Force 0.004459 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.224090 0.001800 NO RMS Displacement 0.038961 0.001200 NO Predicted change in Energy=-4.624030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938771 -1.039443 -0.367369 2 6 0 -1.743897 -1.535902 0.024108 3 6 0 -0.695923 -0.678050 0.576328 4 6 0 -0.980386 0.763892 0.681023 5 6 0 -2.305194 1.225964 0.248844 6 6 0 -3.229228 0.379693 -0.252844 7 1 0 0.742044 -2.255461 0.817015 8 1 0 -3.720072 -1.682532 -0.774258 9 1 0 -1.524110 -2.601282 -0.045421 10 6 0 0.542599 -1.189620 0.863508 11 6 0 -0.042634 1.657685 1.070322 12 1 0 -2.509468 2.292875 0.351796 13 1 0 -4.207366 0.724705 -0.583545 14 1 0 0.932581 1.399917 1.460839 15 8 0 1.277810 0.943141 -0.868343 16 8 0 2.975579 -0.971593 -0.532118 17 16 0 1.687482 -0.438806 -0.858561 18 1 0 -0.214159 2.725514 1.057318 19 1 0 1.233181 -0.689603 1.546839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351832 0.000000 3 C 2.459987 1.462568 0.000000 4 C 2.861191 2.510685 1.473458 0.000000 5 C 2.431708 2.827271 2.514413 1.468130 0.000000 6 C 1.453076 2.439758 2.867749 2.465159 1.349705 7 H 4.053377 2.706726 2.147999 3.478757 4.661416 8 H 1.090666 2.136389 3.461003 3.950786 3.392339 9 H 2.131726 1.090035 2.184327 3.485363 3.917205 10 C 3.695612 2.460196 1.370443 2.483746 3.784546 11 C 4.210589 3.766676 2.475172 1.352700 2.445483 12 H 3.435963 3.918292 3.487945 2.187298 1.091158 13 H 2.183640 3.398274 3.955157 3.466132 2.135975 14 H 4.927493 4.224542 2.784301 2.161500 3.461558 15 O 4.686274 4.009093 2.934443 2.744469 3.763776 16 O 5.917033 4.785529 3.846394 4.487012 5.772844 17 S 4.690869 3.709054 2.792268 3.306708 4.465341 18 H 4.860878 4.644058 3.470979 2.139313 2.697166 19 H 4.603451 3.449336 2.159506 2.786067 4.227800 6 7 8 9 10 6 C 0.000000 7 H 4.884633 0.000000 8 H 2.183019 4.771883 0.000000 9 H 3.440446 2.449253 2.489488 0.000000 10 C 4.235052 1.085337 4.592995 2.662748 0.000000 11 C 3.679458 3.999074 5.299346 4.645261 2.914175 12 H 2.131645 5.610358 4.305510 5.008142 4.658834 13 H 1.088646 5.944713 2.463457 4.307161 5.321727 14 H 4.615000 3.716530 6.012015 4.930896 2.685999 15 O 4.583634 3.654932 5.646400 4.592482 2.844031 16 O 6.356383 2.908119 6.737641 4.810402 2.813308 17 S 5.021043 2.646062 5.549378 3.956239 2.200000 18 H 4.038569 5.077615 5.922580 5.595244 3.992307 19 H 4.929032 1.796042 5.559506 3.713820 1.092639 11 12 13 14 15 11 C 0.000000 12 H 2.646699 0.000000 13 H 4.577195 2.493366 0.000000 14 H 1.081662 3.724923 5.572654 0.000000 15 O 2.452054 4.201666 5.496906 2.398524 0.000000 16 O 4.311674 6.443897 7.380703 3.710765 2.581022 17 S 3.333042 5.151838 6.014867 3.054569 1.441424 18 H 1.081595 2.439955 4.758294 1.798624 3.018443 19 H 2.713768 4.932619 6.011519 2.112783 2.915639 16 17 18 19 16 O 0.000000 17 S 1.431650 0.000000 18 H 5.135108 4.159297 0.000000 19 H 2.727183 2.460739 3.741317 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 -2.585523 -1.297998 -0.396796 2 6 0 -1.398072 -1.568907 0.189736 3 6 0 -0.513578 -0.506441 0.667168 4 6 0 -0.955137 0.885980 0.474119 5 6 0 -2.262821 1.100332 -0.157879 6 6 0 -3.031771 0.073128 -0.576532 7 1 0 1.042588 -1.830175 1.330474 8 1 0 -3.245126 -2.092713 -0.747374 9 1 0 -1.063218 -2.595159 0.340916 10 6 0 0.730403 -0.805019 1.158568 11 6 0 -0.164767 1.941644 0.775261 12 1 0 -2.586299 2.135813 -0.275214 13 1 0 -3.996344 0.233124 -1.055228 14 1 0 0.781138 1.876986 1.295911 15 8 0 1.433805 1.065710 -0.864823 16 8 0 3.270612 -0.539216 -0.021003 17 16 0 1.979913 -0.232816 -0.559369 18 1 0 -0.442812 2.961749 0.547388 19 1 0 1.283715 -0.112837 1.797779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9847923 0.6902926 0.5948395 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6694018538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.008841 0.001431 -0.005022 Ang= 1.18 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) = -0.125576701811E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000386210 0.000590435 0.000015222 2 6 0.000425435 -0.000225634 0.000300438 3 6 -0.000072607 0.000986836 0.000227059 4 6 -0.002222311 -0.001885052 0.000226044 5 6 0.000434136 0.000541840 0.000548575 6 6 -0.000323137 -0.001044680 -0.000291785 7 1 0.000447611 -0.000943799 -0.000751802 8 1 0.000065042 0.000130957 0.000106649 9 1 0.000209052 0.000075218 -0.000165665 10 6 -0.009669816 -0.003501512 0.013627576 11 6 -0.000643887 0.000370507 0.001669575 12 1 0.000290569 0.000074517 -0.000286970 13 1 0.000013779 -0.000125403 0.000218620 14 1 0.000437249 -0.000472577 -0.001305708 15 8 0.001228098 0.000702577 0.001419848 16 8 0.000865586 -0.000078325 -0.000354704 17 16 0.009122345 0.004265542 -0.014103834 18 1 0.000219522 0.000943701 -0.000995951 19 1 -0.000440457 -0.000405149 -0.000103187 ------------------------------------------------------------------- Cartesian Forces: Max 0.014103834 RMS 0.003295196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016232894 RMS 0.001774521 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -6.10D-04 DEPred=-4.62D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 2.6645D+00 9.9539D-01 Trust test= 1.32D+00 RLast= 3.32D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00347 0.01477 0.01846 0.01932 0.02079 Eigenvalues --- 0.02093 0.02113 0.02117 0.02128 0.02140 Eigenvalues --- 0.02612 0.03384 0.04119 0.04966 0.05953 Eigenvalues --- 0.08208 0.09009 0.09396 0.11367 0.12082 Eigenvalues --- 0.13282 0.15930 0.16001 0.16009 0.16330 Eigenvalues --- 0.17741 0.19355 0.22004 0.22495 0.23225 Eigenvalues --- 0.24485 0.32037 0.32804 0.32814 0.33726 Eigenvalues --- 0.34892 0.34915 0.34997 0.35027 0.37683 Eigenvalues --- 0.41849 0.42697 0.44021 0.45136 0.48061 Eigenvalues --- 0.57360 0.63194 0.69766 0.887951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.07787450D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.60069 -0.67449 0.07379 Iteration 1 RMS(Cart)= 0.03171357 RMS(Int)= 0.00119558 Iteration 2 RMS(Cart)= 0.00127899 RMS(Int)= 0.00049689 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00049689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049689 Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55459 0.00025 -0.00041 -0.00017 -0.00050 2.55409 R2 2.74592 -0.00057 0.00062 -0.00130 -0.00053 2.74538 R3 2.06106 -0.00016 0.00050 -0.00049 0.00001 2.06107 R4 2.76385 -0.00036 0.00300 -0.00106 0.00187 2.76572 R5 2.05987 -0.00002 0.00057 -0.00005 0.00053 2.06040 R6 2.78443 -0.00106 -0.00097 -0.00331 -0.00415 2.78028 R7 2.58976 -0.00018 0.00451 -0.00533 -0.00068 2.58908 R8 2.77436 -0.00038 0.00382 -0.00218 0.00157 2.77593 R9 2.55623 0.00145 -0.00201 0.00571 0.00387 2.56010 R10 2.55057 0.00065 -0.00153 0.00230 0.00085 2.55143 R11 2.06199 -0.00001 -0.00003 -0.00020 -0.00023 2.06176 R12 2.05724 -0.00012 0.00028 -0.00025 0.00003 2.05728 R13 2.05099 0.00104 -0.00002 0.00367 0.00364 2.05463 R14 4.15740 0.01623 0.00000 0.00000 0.00000 4.15740 R15 2.06479 -0.00053 -0.00316 -0.00237 -0.00553 2.05926 R16 2.04405 0.00004 -0.00342 0.00034 -0.00307 2.04098 R17 4.63371 0.00152 0.00000 0.00000 0.00000 4.63371 R18 2.04392 0.00091 -0.00045 0.00340 0.00295 2.04687 R19 2.72390 0.00083 -0.00375 0.00152 -0.00251 2.72139 R20 2.70543 0.00073 -0.00142 0.00092 -0.00050 2.70492 A1 2.10892 0.00001 -0.00051 -0.00024 -0.00070 2.10822 A2 2.12313 0.00005 -0.00074 0.00012 -0.00065 2.12248 A3 2.05112 -0.00006 0.00126 0.00012 0.00136 2.05248 A4 2.12618 -0.00009 0.00180 -0.00077 0.00085 2.12703 A5 2.11612 0.00018 -0.00183 0.00097 -0.00077 2.11534 A6 2.04079 -0.00010 0.00004 -0.00023 -0.00010 2.04068 A7 2.05160 0.00006 -0.00164 0.00125 -0.00030 2.05130 A8 2.10334 -0.00034 -0.00297 -0.00366 -0.00589 2.09746 A9 2.12338 0.00028 0.00489 0.00315 0.00713 2.13051 A10 2.05025 0.00042 -0.00047 0.00066 0.00025 2.05051 A11 2.13321 -0.00070 0.00231 0.00073 0.00215 2.13536 A12 2.09708 0.00027 -0.00106 -0.00146 -0.00180 2.09528 A13 2.12924 -0.00036 0.00129 -0.00106 0.00007 2.12931 A14 2.03633 0.00001 0.00048 -0.00143 -0.00087 2.03546 A15 2.11762 0.00035 -0.00177 0.00249 0.00080 2.11842 A16 2.09995 -0.00006 -0.00061 0.00028 -0.00027 2.09968 A17 2.05463 -0.00003 0.00127 -0.00049 0.00075 2.05538 A18 2.12860 0.00009 -0.00067 0.00021 -0.00048 2.12812 A19 2.12196 -0.00023 0.00010 -0.00287 -0.00238 2.11958 A20 1.75065 0.00105 -0.00712 0.01108 0.00330 1.75395 A21 2.13107 0.00010 0.00555 -0.00016 0.00497 2.13604 A22 1.77827 -0.00024 -0.00610 -0.01022 -0.01598 1.76229 A23 1.93912 0.00010 -0.00411 0.00021 -0.00383 1.93529 A24 1.57524 -0.00085 0.01100 0.00476 0.01582 1.59106 A25 2.17909 -0.00029 0.00376 -0.00069 0.00256 2.18165 A26 1.52401 0.00283 0.00651 0.01833 0.02364 1.54765 A27 2.13997 0.00002 -0.00727 -0.00082 -0.00797 2.13201 A28 1.29791 -0.00193 -0.02647 -0.02588 -0.05191 1.24600 A29 1.96340 0.00029 0.00324 0.00200 0.00565 1.96905 A30 1.94292 -0.00186 0.02759 -0.00715 0.02122 1.96413 A31 2.01204 0.00202 0.02143 0.01244 0.03100 2.04304 A32 1.75647 -0.00335 -0.00909 -0.00788 -0.01916 1.73730 A33 1.73425 0.00164 0.00591 0.00541 0.01184 1.74609 A34 2.23199 0.00027 0.00658 -0.00007 0.00740 2.23938 D1 0.00001 0.00017 -0.00230 0.00730 0.00507 0.00508 D2 3.12603 -0.00005 -0.00177 0.00464 0.00295 3.12898 D3 -3.13626 0.00021 -0.00308 0.00688 0.00381 -3.13245 D4 -0.01024 -0.00001 -0.00256 0.00422 0.00169 -0.00855 D5 -0.00022 0.00016 0.00315 0.00142 0.00455 0.00433 D6 3.14129 0.00003 0.00343 0.00173 0.00510 -3.13679 D7 3.13627 0.00012 0.00389 0.00182 0.00576 -3.14116 D8 -0.00541 -0.00001 0.00417 0.00213 0.00631 0.00090 D9 -0.01119 -0.00042 -0.00336 -0.00698 -0.01039 -0.02159 D10 -3.04868 -0.00050 -0.00655 -0.01513 -0.02151 -3.07019 D11 -3.13785 -0.00021 -0.00385 -0.00444 -0.00836 3.13698 D12 0.10785 -0.00029 -0.00704 -0.01260 -0.01947 0.08837 D13 0.02174 0.00036 0.00794 -0.00143 0.00647 0.02820 D14 -3.04188 0.00060 -0.00261 -0.00033 -0.00289 -3.04477 D15 3.05795 0.00040 0.01064 0.00639 0.01697 3.07493 D16 -0.00566 0.00065 0.00009 0.00749 0.00761 0.00195 D17 -0.14354 0.00063 0.00427 0.01235 0.01666 -0.12688 D18 1.79287 0.00099 -0.00857 0.00641 -0.00189 1.79097 D19 -2.79984 0.00068 0.00153 0.01937 0.02079 -2.77905 D20 3.10651 0.00057 0.00139 0.00399 0.00552 3.11204 D21 -1.24027 0.00092 -0.01145 -0.00194 -0.01303 -1.25330 D22 0.45021 0.00061 -0.00136 0.01102 0.00965 0.45986 D23 -0.02298 -0.00005 -0.00746 0.01005 0.00266 -0.02032 D24 3.11959 0.00013 -0.00835 0.00896 0.00067 3.12026 D25 3.04233 -0.00033 0.00303 0.00906 0.01197 3.05430 D26 -0.09829 -0.00015 0.00215 0.00798 0.00999 -0.08830 D27 -0.15091 0.00025 0.01542 -0.00407 0.01136 -0.13956 D28 1.05013 0.00008 -0.01404 -0.02243 -0.03682 1.01331 D29 3.03480 -0.00025 0.02225 -0.01884 0.00299 3.03779 D30 3.07070 0.00049 0.00456 -0.00303 0.00167 3.07237 D31 -2.01144 0.00032 -0.02490 -0.02139 -0.04651 -2.05796 D32 -0.02678 0.00000 0.01139 -0.01780 -0.00670 -0.03347 D33 0.01216 -0.00022 0.00194 -0.01023 -0.00836 0.00380 D34 -3.12935 -0.00008 0.00165 -0.01055 -0.00893 -3.13828 D35 -3.13046 -0.00041 0.00287 -0.00909 -0.00628 -3.13673 D36 0.01122 -0.00027 0.00258 -0.00941 -0.00685 0.00437 D37 0.83475 0.00030 0.04241 0.02309 0.06478 0.89953 D38 3.13198 -0.00005 0.04845 0.02211 0.07002 -3.08119 D39 3.02698 0.00037 0.03729 0.02046 0.05755 3.08453 D40 -0.95897 0.00002 0.04333 0.01948 0.06279 -0.89618 D41 -1.30761 0.00025 0.03514 0.02085 0.05565 -1.25196 D42 0.98963 -0.00009 0.04118 0.01988 0.06089 1.05052 D43 -1.09400 0.00096 0.05121 0.04189 0.09411 -0.99988 D44 1.12930 0.00007 0.05978 0.04110 0.10167 1.23097 D45 3.02293 0.00008 0.05122 0.03622 0.08701 3.10994 D46 0.15152 -0.00071 -0.05303 -0.03250 -0.08636 0.06516 D47 -1.78318 -0.00005 -0.05619 -0.03271 -0.08872 -1.87190 Item Value Threshold Converged? Maximum Force 0.002118 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.165731 0.001800 NO RMS Displacement 0.031333 0.001200 NO Predicted change in Energy=-2.718444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938256 -1.042026 -0.365954 2 6 0 -1.735960 -1.528649 0.014063 3 6 0 -0.692384 -0.664464 0.567358 4 6 0 -0.985491 0.773413 0.673251 5 6 0 -2.316820 1.226943 0.249325 6 6 0 -3.239965 0.373809 -0.243515 7 1 0 0.740340 -2.246531 0.807710 8 1 0 -3.715951 -1.691278 -0.769973 9 1 0 -1.506601 -2.591702 -0.064029 10 6 0 0.542479 -1.178871 0.863363 11 6 0 -0.054811 1.675836 1.066709 12 1 0 -2.526272 2.292647 0.353077 13 1 0 -4.225252 0.711616 -0.560194 14 1 0 0.924172 1.428941 1.450266 15 8 0 1.357157 0.949073 -0.801641 16 8 0 2.968455 -1.059294 -0.581490 17 16 0 1.703821 -0.447616 -0.856100 18 1 0 -0.244165 2.742231 1.053636 19 1 0 1.225573 -0.692985 1.559617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351565 0.000000 3 C 2.461212 1.463558 0.000000 4 C 2.861653 2.509427 1.471263 0.000000 5 C 2.431660 2.825956 2.513435 1.468959 0.000000 6 C 1.452794 2.438796 2.868048 2.466333 1.350157 7 H 4.044798 2.697646 2.147884 3.480896 4.660799 8 H 1.090673 2.135772 3.461901 3.951330 3.393014 9 H 2.131265 1.090315 2.185371 3.484126 3.916209 10 C 3.693977 2.456612 1.370081 2.486413 3.786896 11 C 4.213497 3.768694 2.476460 1.354748 2.446693 12 H 3.436100 3.916864 3.486196 2.187371 1.091036 13 H 2.183884 3.397812 3.955518 3.467168 2.136116 14 H 4.931803 4.229222 2.788390 2.163395 3.462238 15 O 4.754458 4.046215 2.945891 2.773835 3.831429 16 O 5.910667 4.765134 3.857134 4.535072 5.818185 17 S 4.705576 3.709165 2.795541 3.325992 4.493514 18 H 4.857362 4.641829 3.470293 2.137873 2.690523 19 H 4.600774 3.443508 2.159618 2.797279 4.236925 6 7 8 9 10 6 C 0.000000 7 H 4.879968 0.000000 8 H 2.183645 4.759824 0.000000 9 H 3.439626 2.434710 2.488041 0.000000 10 C 4.235904 1.087265 4.589616 2.656102 0.000000 11 C 3.682006 4.010525 5.302339 4.647380 2.923604 12 H 2.132421 5.610845 4.306766 5.007052 4.661445 13 H 1.088664 5.939604 2.465217 4.306873 5.322755 14 H 4.617600 3.735742 6.016308 4.936325 2.700153 15 O 4.666473 3.630752 5.719168 4.613271 2.822071 16 O 6.380635 2.881650 6.716860 4.758378 2.826173 17 S 5.048864 2.632994 5.561298 3.940975 2.200000 18 H 4.033217 5.090921 5.919024 5.594082 4.003755 19 H 4.932582 1.792853 5.553578 3.702178 1.089712 11 12 13 14 15 11 C 0.000000 12 H 2.645344 0.000000 13 H 4.579204 2.494044 0.000000 14 H 1.080037 3.722281 5.574322 0.000000 15 O 2.452054 4.268441 5.592671 2.342826 0.000000 16 O 4.397458 6.503918 7.408508 3.807681 2.584239 17 S 3.361403 5.183130 6.048577 3.073864 1.440099 18 H 1.083155 2.429181 4.751514 1.801960 3.036725 19 H 2.737454 4.944297 6.014814 2.146012 2.879098 16 17 18 19 16 O 0.000000 17 S 1.431384 0.000000 18 H 5.238909 4.197245 0.000000 19 H 2.784988 2.474796 3.770524 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 -2.579131 -1.325633 -0.385160 2 6 0 -1.382746 -1.569356 0.194487 3 6 0 -0.514389 -0.486773 0.659217 4 6 0 -0.976885 0.893950 0.448699 5 6 0 -2.291759 1.080187 -0.179205 6 6 0 -3.049586 0.035574 -0.575947 7 1 0 1.048283 -1.792440 1.342366 8 1 0 -3.226634 -2.135953 -0.722338 9 1 0 -1.028344 -2.588440 0.351499 10 6 0 0.727076 -0.768877 1.165480 11 6 0 -0.205502 1.969040 0.739372 12 1 0 -2.629816 2.109268 -0.309859 13 1 0 -4.022591 0.174959 -1.043943 14 1 0 0.743283 1.929779 1.253906 15 8 0 1.487848 1.100617 -0.806905 16 8 0 3.276795 -0.600177 -0.041885 17 16 0 1.992565 -0.223336 -0.549433 18 1 0 -0.510129 2.979700 0.496488 19 1 0 1.265294 -0.075710 1.811477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9820816 0.6858599 0.5873764 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2114395486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004654 0.001852 -0.002336 Ang= 0.63 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) = -0.163874243032E-02 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425588 0.000524683 -0.000033862 2 6 0.000709842 -0.000214221 0.000060310 3 6 -0.000679463 -0.000425320 0.000312326 4 6 -0.000981840 0.000478962 0.001068586 5 6 0.000651778 0.000026974 0.000477386 6 6 -0.000005454 -0.000384916 -0.000057693 7 1 0.000078017 -0.000516445 -0.000360595 8 1 -0.000011495 0.000216085 0.000115288 9 1 0.000202311 0.000183706 -0.000114388 10 6 -0.009658953 -0.005306465 0.012958732 11 6 -0.003160019 -0.000516891 0.000475579 12 1 0.000158278 0.000033081 -0.000236798 13 1 0.000090065 -0.000141844 0.000072057 14 1 0.000946249 -0.000647560 -0.000817038 15 8 0.000883953 0.001820308 0.000436986 16 8 0.000260397 0.000073457 -0.000208654 17 16 0.009743920 0.003628972 -0.013237651 18 1 0.000819429 0.000353979 -0.000770732 19 1 0.000378574 0.000813455 -0.000139842 ------------------------------------------------------------------- Cartesian Forces: Max 0.013237651 RMS 0.003237306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015942744 RMS 0.001722807 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.83D-04 DEPred=-2.72D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 2.6645D+00 8.3859D-01 Trust test= 1.41D+00 RLast= 2.80D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00282 0.01401 0.01802 0.01917 0.02064 Eigenvalues --- 0.02084 0.02114 0.02117 0.02124 0.02130 Eigenvalues --- 0.02493 0.03362 0.04032 0.04925 0.05764 Eigenvalues --- 0.08252 0.09054 0.09202 0.10590 0.11951 Eigenvalues --- 0.13070 0.15917 0.16002 0.16008 0.16346 Eigenvalues --- 0.16959 0.19388 0.22008 0.22372 0.23282 Eigenvalues --- 0.24529 0.32358 0.32769 0.33035 0.33517 Eigenvalues --- 0.34892 0.34908 0.34998 0.35017 0.36896 Eigenvalues --- 0.41857 0.42582 0.44262 0.45307 0.47985 Eigenvalues --- 0.57575 0.63554 0.70295 0.888041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-7.67093264D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91857 -1.04703 -0.08128 0.20973 Iteration 1 RMS(Cart)= 0.02742320 RMS(Int)= 0.00083057 Iteration 2 RMS(Cart)= 0.00093384 RMS(Int)= 0.00024228 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00024228 Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000613 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55409 0.00047 -0.00025 0.00138 0.00116 2.55525 R2 2.74538 -0.00038 -0.00129 0.00097 -0.00028 2.74510 R3 2.06107 -0.00016 -0.00040 0.00007 -0.00033 2.06075 R4 2.76572 -0.00056 0.00063 0.00050 0.00113 2.76685 R5 2.06040 -0.00013 0.00019 -0.00027 -0.00008 2.06031 R6 2.78028 -0.00007 -0.00402 0.00278 -0.00123 2.77906 R7 2.58908 0.00006 0.00115 -0.00105 0.00036 2.58944 R8 2.77593 -0.00089 0.00005 -0.00020 -0.00018 2.77575 R9 2.56010 -0.00066 0.00282 -0.00345 -0.00084 2.55926 R10 2.55143 0.00004 0.00069 -0.00062 0.00007 2.55150 R11 2.06176 -0.00002 -0.00026 0.00004 -0.00021 2.06155 R12 2.05728 -0.00015 -0.00037 0.00003 -0.00034 2.05693 R13 2.05463 0.00054 0.00471 -0.00087 0.00384 2.05847 R14 4.15740 0.01594 0.00000 0.00000 0.00000 4.15740 R15 2.05926 0.00051 -0.00431 0.00276 -0.00155 2.05770 R16 2.04098 0.00072 -0.00204 0.00289 0.00085 2.04182 R17 4.63371 0.00160 0.00000 0.00000 0.00000 4.63371 R18 2.04687 0.00021 0.00341 -0.00177 0.00164 2.04850 R19 2.72139 0.00160 -0.00046 0.00117 0.00066 2.72206 R20 2.70492 0.00016 0.00100 -0.00124 -0.00024 2.70468 A1 2.10822 0.00008 -0.00016 0.00062 0.00047 2.10869 A2 2.12248 0.00013 -0.00014 0.00063 0.00048 2.12295 A3 2.05248 -0.00021 0.00031 -0.00124 -0.00094 2.05154 A4 2.12703 -0.00031 0.00009 -0.00101 -0.00095 2.12608 A5 2.11534 0.00033 0.00047 0.00095 0.00144 2.11678 A6 2.04068 -0.00002 -0.00059 0.00005 -0.00053 2.04015 A7 2.05130 0.00002 -0.00040 -0.00018 -0.00070 2.05060 A8 2.09746 0.00035 -0.00436 0.00185 -0.00250 2.09496 A9 2.13051 -0.00037 0.00542 -0.00211 0.00339 2.13391 A10 2.05051 0.00036 0.00125 0.00028 0.00172 2.05222 A11 2.13536 -0.00031 -0.00129 -0.00072 -0.00239 2.13297 A12 2.09528 -0.00006 -0.00002 0.00025 0.00060 2.09588 A13 2.12931 -0.00022 -0.00088 -0.00019 -0.00115 2.12816 A14 2.03546 0.00005 -0.00085 0.00075 -0.00006 2.03540 A15 2.11842 0.00017 0.00173 -0.00056 0.00121 2.11963 A16 2.09968 0.00006 -0.00003 0.00031 0.00027 2.09995 A17 2.05538 -0.00012 0.00014 -0.00051 -0.00036 2.05502 A18 2.12812 0.00007 -0.00011 0.00020 0.00009 2.12821 A19 2.11958 -0.00016 -0.00280 0.00153 -0.00120 2.11838 A20 1.75395 0.00088 0.01089 0.00352 0.01454 1.76848 A21 2.13604 -0.00013 0.00365 -0.00367 -0.00019 2.13585 A22 1.76229 0.00016 -0.01594 -0.00071 -0.01672 1.74557 A23 1.93529 0.00036 -0.00225 0.00442 0.00222 1.93751 A24 1.59106 -0.00130 0.00751 -0.00860 -0.00119 1.58987 A25 2.18165 -0.00027 -0.00034 -0.00331 -0.00354 2.17810 A26 1.54765 0.00310 0.02159 0.01117 0.03227 1.57992 A27 2.13201 0.00025 -0.00439 0.00509 0.00134 2.13334 A28 1.24600 -0.00169 -0.03494 -0.02121 -0.05632 1.18968 A29 1.96905 0.00003 0.00504 -0.00162 0.00265 1.97170 A30 1.96413 -0.00231 -0.00455 0.00132 -0.00325 1.96088 A31 2.04304 0.00094 0.01599 0.00516 0.02095 2.06399 A32 1.73730 -0.00258 -0.01399 -0.00567 -0.01934 1.71797 A33 1.74609 0.00112 0.00754 0.00245 0.01027 1.75637 A34 2.23938 0.00021 0.00227 0.00173 0.00390 2.24328 D1 0.00508 0.00014 0.00900 0.00348 0.01247 0.01756 D2 3.12898 -0.00004 0.00696 0.00301 0.00999 3.13897 D3 -3.13245 0.00017 0.00628 0.00252 0.00879 -3.12366 D4 -0.00855 0.00000 0.00424 0.00205 0.00631 -0.00225 D5 0.00433 0.00013 0.00200 0.00147 0.00345 0.00778 D6 -3.13679 -0.00002 0.00154 -0.00260 -0.00106 -3.13786 D7 -3.14116 0.00009 0.00461 0.00239 0.00699 -3.13417 D8 0.00090 -0.00005 0.00415 -0.00168 0.00248 0.00338 D9 -0.02159 -0.00039 -0.00951 -0.00803 -0.01750 -0.03909 D10 -3.07019 -0.00036 -0.01742 -0.00266 -0.02003 -3.09022 D11 3.13698 -0.00022 -0.00757 -0.00759 -0.01514 3.12184 D12 0.08837 -0.00019 -0.01547 -0.00222 -0.01767 0.07071 D13 0.02820 0.00039 -0.00030 0.00770 0.00739 0.03560 D14 -3.04477 0.00061 -0.00211 0.01080 0.00869 -3.03608 D15 3.07493 0.00040 0.00718 0.00244 0.00964 3.08457 D16 0.00195 0.00063 0.00537 0.00554 0.01094 0.01289 D17 -0.12688 0.00032 0.02032 -0.01340 0.00688 -0.12000 D18 1.79097 0.00108 0.00724 -0.01112 -0.00403 1.78694 D19 -2.77905 0.00005 0.02442 -0.02026 0.00419 -2.77486 D20 3.11204 0.00033 0.01242 -0.00790 0.00447 3.11651 D21 -1.25330 0.00109 -0.00067 -0.00562 -0.00644 -1.25974 D22 0.45986 0.00006 0.01651 -0.01476 0.00178 0.46165 D23 -0.02032 -0.00014 0.01104 -0.00322 0.00782 -0.01250 D24 3.12026 0.00008 0.01046 0.00020 0.01064 3.13090 D25 3.05430 -0.00037 0.01260 -0.00629 0.00643 3.06073 D26 -0.08830 -0.00015 0.01202 -0.00286 0.00925 -0.07906 D27 -0.13956 0.00017 -0.00016 0.00477 0.00464 -0.13491 D28 1.01331 0.00052 -0.02795 -0.01230 -0.04041 0.97289 D29 3.03779 -0.00008 -0.01999 -0.00157 -0.02138 3.01641 D30 3.07237 0.00039 -0.00204 0.00795 0.00593 3.07830 D31 -2.05796 0.00074 -0.02983 -0.00912 -0.03913 -2.09708 D32 -0.03347 0.00014 -0.02187 0.00160 -0.02009 -0.05356 D33 0.00380 -0.00012 -0.01216 -0.00148 -0.01363 -0.00983 D34 -3.13828 0.00003 -0.01168 0.00277 -0.00892 3.13598 D35 -3.13673 -0.00036 -0.01156 -0.00507 -0.01658 3.12987 D36 0.00437 -0.00020 -0.01108 -0.00082 -0.01187 -0.00750 D37 0.89953 0.00012 0.03008 0.02049 0.05076 0.95029 D38 -3.08119 -0.00023 0.03000 0.02111 0.05137 -3.02982 D39 3.08453 0.00033 0.02548 0.02319 0.04861 3.13314 D40 -0.89618 -0.00001 0.02540 0.02380 0.04921 -0.84697 D41 -1.25196 0.00043 0.02342 0.02577 0.04906 -1.20289 D42 1.05052 0.00008 0.02334 0.02639 0.04966 1.10018 D43 -0.99988 0.00085 0.05641 0.02634 0.08328 -0.91660 D44 1.23097 -0.00032 0.05759 0.02393 0.08072 1.31169 D45 3.10994 -0.00034 0.05034 0.01489 0.06659 -3.10666 D46 0.06516 -0.00053 -0.04803 -0.02470 -0.07188 -0.00672 D47 -1.87190 0.00019 -0.04666 -0.02372 -0.07012 -1.94202 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.141853 0.001800 NO RMS Displacement 0.027232 0.001200 NO Predicted change in Energy=-1.628052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.943531 -1.043990 -0.361180 2 6 0 -1.732377 -1.523589 0.001423 3 6 0 -0.694261 -0.655543 0.560493 4 6 0 -0.995933 0.779609 0.670189 5 6 0 -2.331406 1.227662 0.253875 6 6 0 -3.254939 0.368614 -0.227946 7 1 0 0.741806 -2.237004 0.795293 8 1 0 -3.720344 -1.696025 -0.761935 9 1 0 -1.491419 -2.582694 -0.093074 10 6 0 0.540766 -1.168344 0.859482 11 6 0 -0.066932 1.684834 1.059620 12 1 0 -2.541835 2.293636 0.351514 13 1 0 -4.246344 0.699777 -0.531658 14 1 0 0.916588 1.437567 1.432444 15 8 0 1.432222 0.952866 -0.737412 16 8 0 2.971891 -1.121544 -0.602666 17 16 0 1.730623 -0.452089 -0.846748 18 1 0 -0.252854 2.752438 1.032128 19 1 0 1.218348 -0.685086 1.561639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352180 0.000000 3 C 2.461623 1.464154 0.000000 4 C 2.860485 2.508849 1.470613 0.000000 5 C 2.431747 2.827004 2.514104 1.468862 0.000000 6 C 1.452645 2.439516 2.868380 2.465496 1.350196 7 H 4.042575 2.694581 2.149055 3.483582 4.662796 8 H 1.090501 2.136460 3.462455 3.949956 3.392486 9 H 2.132631 1.090272 2.185525 3.483268 3.917239 10 C 3.694022 2.455533 1.370274 2.488333 3.789060 11 C 4.211885 3.766626 2.473871 1.354301 2.446646 12 H 3.436428 3.917779 3.486381 2.187154 1.090923 13 H 2.183371 3.398170 3.955626 3.466407 2.136050 14 H 4.927041 4.222947 2.781410 2.161407 3.461582 15 O 4.824542 4.085755 2.965379 2.811992 3.901675 16 O 5.920857 4.759905 3.874374 4.580194 5.863224 17 S 4.736437 3.722885 2.811012 3.354443 4.531337 18 H 4.857358 4.640663 3.468662 2.138977 2.692769 19 H 4.598617 3.441531 2.158990 2.800546 4.239057 6 7 8 9 10 6 C 0.000000 7 H 4.879573 0.000000 8 H 2.182769 4.756931 0.000000 9 H 3.440699 2.428166 2.490313 0.000000 10 C 4.236994 1.089298 4.589607 2.652833 0.000000 11 C 3.681528 4.013071 5.300536 4.644315 2.924035 12 H 2.133073 5.613014 4.306511 5.007956 4.663235 13 H 1.088482 5.938612 2.463650 4.307735 5.323679 14 H 4.615322 3.733494 6.011309 4.928306 2.694494 15 O 4.750830 3.605708 5.793631 4.632822 2.800768 16 O 6.413611 2.858640 6.718735 4.723959 2.837329 17 S 5.090412 2.619157 5.591745 3.935614 2.200000 18 H 4.035210 5.093130 5.918697 5.591401 4.004020 19 H 4.931855 1.795223 5.550825 3.698895 1.088890 11 12 13 14 15 11 C 0.000000 12 H 2.645222 0.000000 13 H 4.579300 2.495141 0.000000 14 H 1.080487 3.723165 5.572961 0.000000 15 O 2.452054 4.333192 5.687926 2.282343 0.000000 16 O 4.457960 6.555539 7.444808 3.861993 2.586874 17 S 3.381107 5.218116 6.095097 3.070532 1.440450 18 H 1.084021 2.431702 4.754662 1.804643 3.034669 19 H 2.742351 4.947339 6.013534 2.147884 2.830949 16 17 18 19 16 O 0.000000 17 S 1.431256 0.000000 18 H 5.298988 4.211098 0.000000 19 H 2.819509 2.473266 3.776426 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 -2.585786 -1.341157 -0.374712 2 6 0 -1.378250 -1.569633 0.189244 3 6 0 -0.521449 -0.474933 0.648887 4 6 0 -0.999004 0.898664 0.430085 5 6 0 -2.319138 1.068938 -0.191051 6 6 0 -3.073091 0.013764 -0.566804 7 1 0 1.051265 -1.767390 1.337772 8 1 0 -3.228707 -2.159310 -0.701010 9 1 0 -1.006153 -2.583412 0.339207 10 6 0 0.720993 -0.744708 1.159975 11 6 0 -0.234148 1.981516 0.706777 12 1 0 -2.662298 2.094207 -0.336576 13 1 0 -4.053568 0.139793 -1.022406 14 1 0 0.720640 1.949293 1.211546 15 8 0 1.541297 1.128615 -0.753676 16 8 0 3.285377 -0.647754 -0.050385 17 16 0 2.012067 -0.216034 -0.541093 18 1 0 -0.538584 2.987469 0.441300 19 1 0 1.250189 -0.045684 1.805728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9893116 0.6790672 0.5788433 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 335.7521030751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002432 0.001628 -0.001012 Ang= 0.35 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) = -0.187804380300E-02 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9999 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 0.000339843 0.000056062 0.000182578 2 6 0.000038557 0.000346386 0.000057447 3 6 -0.000376207 -0.001385727 -0.000017570 4 6 -0.000747164 0.000764936 0.000754257 5 6 0.000700324 -0.000216756 0.000270338 6 6 0.000100338 -0.000131115 -0.000121504 7 1 -0.000336286 0.000214479 0.000142910 8 1 0.000019214 0.000091194 0.000041138 9 1 0.000001446 0.000190255 -0.000028887 10 6 -0.009873654 -0.006575357 0.012417777 11 6 -0.002370217 0.000185922 -0.000398734 12 1 -0.000033055 -0.000028730 0.000094835 13 1 0.000022162 -0.000075932 -0.000027965 14 1 0.000888578 -0.000309568 -0.000059110 15 8 0.001012309 0.001593594 -0.000597290 16 8 -0.000234939 0.000239391 -0.000106754 17 16 0.009680123 0.004218983 -0.012679999 18 1 0.000686945 -0.000198301 -0.000015572 19 1 0.000481680 0.001020284 0.000092104 ------------------------------------------------------------------- Cartesian Forces: Max 0.012679999 RMS 0.003202793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015931071 RMS 0.001687262 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.39D-04 DEPred=-1.63D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 2.6645D+00 7.0881D-01 Trust test= 1.47D+00 RLast= 2.36D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00277 0.01350 0.01770 0.01910 0.02055 Eigenvalues --- 0.02085 0.02117 0.02118 0.02121 0.02131 Eigenvalues --- 0.02413 0.03444 0.03900 0.04872 0.05659 Eigenvalues --- 0.08289 0.08570 0.09159 0.09795 0.12056 Eigenvalues --- 0.12946 0.15892 0.16002 0.16010 0.16334 Eigenvalues --- 0.16591 0.19781 0.22005 0.22247 0.23381 Eigenvalues --- 0.24535 0.32375 0.32663 0.33009 0.33747 Eigenvalues --- 0.34892 0.34906 0.34997 0.35015 0.36943 Eigenvalues --- 0.41988 0.42498 0.44309 0.45305 0.48012 Eigenvalues --- 0.57584 0.63153 0.70304 0.889481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.66214483D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70153 -0.99068 0.10779 0.31729 -0.13592 Iteration 1 RMS(Cart)= 0.01317059 RMS(Int)= 0.00017213 Iteration 2 RMS(Cart)= 0.00015722 RMS(Int)= 0.00009540 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009540 Iteration 1 RMS(Cart)= 0.00000678 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55525 -0.00042 0.00102 -0.00204 -0.00104 2.55421 R2 2.74510 -0.00022 0.00011 -0.00106 -0.00098 2.74412 R3 2.06075 -0.00008 -0.00023 -0.00014 -0.00037 2.06037 R4 2.76685 -0.00066 -0.00043 -0.00138 -0.00180 2.76505 R5 2.06031 -0.00018 -0.00030 -0.00048 -0.00078 2.05953 R6 2.77906 0.00047 0.00084 0.00027 0.00108 2.78014 R7 2.58944 -0.00051 -0.00229 0.00206 -0.00029 2.58915 R8 2.77575 -0.00084 -0.00144 -0.00071 -0.00214 2.77361 R9 2.55926 -0.00006 -0.00052 0.00052 0.00000 2.55926 R10 2.55150 -0.00004 0.00048 -0.00038 0.00009 2.55159 R11 2.06155 -0.00001 -0.00005 -0.00003 -0.00008 2.06147 R12 2.05693 -0.00004 -0.00016 -0.00002 -0.00019 2.05675 R13 2.05847 -0.00028 0.00097 -0.00128 -0.00031 2.05817 R14 4.15740 0.01593 0.00000 0.00000 0.00000 4.15740 R15 2.05770 0.00081 0.00142 0.00150 0.00291 2.06061 R16 2.04182 0.00086 0.00249 0.00140 0.00389 2.04572 R17 4.63371 0.00181 0.00000 0.00000 0.00000 4.63371 R18 2.04850 -0.00031 0.00013 -0.00118 -0.00105 2.04745 R19 2.72206 0.00124 0.00180 0.00127 0.00312 2.72518 R20 2.70468 -0.00033 -0.00018 -0.00027 -0.00044 2.70424 A1 2.10869 0.00010 0.00050 0.00025 0.00072 2.10941 A2 2.12295 0.00001 0.00060 -0.00061 0.00000 2.12296 A3 2.05154 -0.00011 -0.00109 0.00036 -0.00072 2.05082 A4 2.12608 -0.00009 -0.00130 0.00050 -0.00079 2.12530 A5 2.11678 0.00007 0.00139 -0.00086 0.00051 2.11730 A6 2.04015 0.00002 -0.00011 0.00040 0.00029 2.04044 A7 2.05060 0.00006 0.00034 -0.00021 0.00012 2.05072 A8 2.09496 0.00058 0.00064 0.00126 0.00180 2.09675 A9 2.13391 -0.00063 -0.00111 -0.00074 -0.00172 2.13219 A10 2.05222 -0.00004 0.00081 -0.00035 0.00039 2.05261 A11 2.13297 0.00024 -0.00160 0.00031 -0.00110 2.13187 A12 2.09588 -0.00020 0.00055 0.00015 0.00054 2.09642 A13 2.12816 -0.00007 -0.00088 -0.00001 -0.00087 2.12729 A14 2.03540 0.00004 0.00004 0.00077 0.00079 2.03619 A15 2.11963 0.00004 0.00084 -0.00075 0.00008 2.11970 A16 2.09995 0.00004 0.00040 -0.00013 0.00024 2.10019 A17 2.05502 -0.00009 -0.00072 0.00014 -0.00057 2.05445 A18 2.12821 0.00006 0.00031 0.00001 0.00033 2.12854 A19 2.11838 -0.00014 0.00011 -0.00025 -0.00019 2.11820 A20 1.76848 0.00007 0.00820 0.00329 0.01151 1.77999 A21 2.13585 -0.00016 -0.00338 -0.00264 -0.00582 2.13003 A22 1.74557 0.00089 -0.00398 0.00242 -0.00156 1.74400 A23 1.93751 0.00033 0.00371 0.00107 0.00466 1.94217 A24 1.58987 -0.00104 -0.00638 -0.00199 -0.00824 1.58163 A25 2.17810 -0.00002 -0.00341 -0.00033 -0.00363 2.17448 A26 1.57992 0.00240 0.01319 0.00752 0.02090 1.60082 A27 2.13334 0.00025 0.00475 0.00190 0.00648 2.13982 A28 1.18968 -0.00066 -0.02008 -0.00535 -0.02549 1.16419 A29 1.97170 -0.00024 -0.00103 -0.00161 -0.00282 1.96888 A30 1.96088 -0.00192 -0.00761 0.00072 -0.00719 1.95369 A31 2.06399 0.00023 0.00324 -0.00248 0.00120 2.06519 A32 1.71797 -0.00150 -0.00612 0.00231 -0.00357 1.71440 A33 1.75637 0.00069 0.00304 0.00074 0.00369 1.76006 A34 2.24328 0.00003 0.00018 -0.00137 -0.00133 2.24195 D1 0.01756 -0.00001 0.00604 -0.00201 0.00401 0.02157 D2 3.13897 -0.00017 0.00474 0.00021 0.00494 -3.13927 D3 -3.12366 0.00010 0.00493 -0.00238 0.00254 -3.12113 D4 -0.00225 -0.00007 0.00363 -0.00016 0.00347 0.00122 D5 0.00778 0.00014 0.00092 -0.00099 -0.00007 0.00771 D6 -3.13786 0.00007 -0.00204 0.00235 0.00031 -3.13754 D7 -3.13417 0.00004 0.00199 -0.00063 0.00134 -3.13282 D8 0.00338 -0.00004 -0.00097 0.00270 0.00173 0.00511 D9 -0.03909 -0.00030 -0.00791 0.00204 -0.00586 -0.04495 D10 -3.09022 -0.00038 -0.00633 -0.00178 -0.00814 -3.09835 D11 3.12184 -0.00014 -0.00668 -0.00008 -0.00675 3.11509 D12 0.07071 -0.00022 -0.00510 -0.00390 -0.00903 0.06168 D13 0.03560 0.00047 0.00321 0.00071 0.00391 0.03951 D14 -3.03608 0.00056 0.00772 -0.00096 0.00673 -3.02935 D15 3.08457 0.00062 0.00174 0.00473 0.00643 3.09100 D16 0.01289 0.00070 0.00625 0.00306 0.00925 0.02214 D17 -0.12000 0.00021 -0.00427 0.00107 -0.00320 -0.12320 D18 1.78694 0.00131 -0.00329 0.00634 0.00304 1.78998 D19 -2.77486 0.00004 -0.00638 0.00534 -0.00109 -2.77595 D20 3.11651 0.00009 -0.00273 -0.00298 -0.00569 3.11081 D21 -1.25974 0.00119 -0.00176 0.00229 0.00055 -1.25919 D22 0.46165 -0.00008 -0.00484 0.00129 -0.00358 0.45806 D23 -0.01250 -0.00036 0.00344 -0.00370 -0.00025 -0.01275 D24 3.13090 -0.00017 0.00573 -0.00610 -0.00036 3.13054 D25 3.06073 -0.00042 -0.00100 -0.00206 -0.00307 3.05766 D26 -0.07906 -0.00024 0.00128 -0.00446 -0.00318 -0.08224 D27 -0.13491 0.00004 -0.00101 -0.00468 -0.00567 -0.14058 D28 0.97289 0.00106 -0.01492 -0.00552 -0.02057 0.95232 D29 3.01641 0.00050 -0.01352 0.00135 -0.01202 3.00438 D30 3.07830 0.00012 0.00361 -0.00637 -0.00277 3.07553 D31 -2.09708 0.00114 -0.01030 -0.00721 -0.01767 -2.11475 D32 -0.05356 0.00058 -0.00891 -0.00034 -0.00913 -0.06269 D33 -0.00983 0.00005 -0.00568 0.00389 -0.00178 -0.01161 D34 3.13598 0.00013 -0.00260 0.00041 -0.00218 3.13380 D35 3.12987 -0.00014 -0.00807 0.00641 -0.00166 3.12821 D36 -0.00750 -0.00006 -0.00499 0.00293 -0.00206 -0.00957 D37 0.95029 0.00008 0.01434 0.00349 0.01790 0.96819 D38 -3.02982 -0.00022 0.01323 0.00317 0.01644 -3.01338 D39 3.13314 0.00028 0.01599 0.00529 0.02125 -3.12879 D40 -0.84697 -0.00001 0.01489 0.00496 0.01980 -0.82717 D41 -1.20289 0.00049 0.01789 0.00621 0.02426 -1.17863 D42 1.10018 0.00020 0.01679 0.00589 0.02280 1.12299 D43 -0.91660 0.00073 0.02537 0.00966 0.03487 -0.88173 D44 1.31169 -0.00029 0.02078 0.00714 0.02765 1.33935 D45 -3.10666 -0.00020 0.01548 0.00347 0.01906 -3.08760 D46 -0.00672 -0.00007 -0.01950 -0.00634 -0.02576 -0.03248 D47 -1.94202 0.00034 -0.01807 -0.00881 -0.02692 -1.96894 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.071544 0.001800 NO RMS Displacement 0.013126 0.001200 NO Predicted change in Energy=-4.184447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948375 -1.044854 -0.358601 2 6 0 -1.734474 -1.522774 -0.005124 3 6 0 -0.697773 -0.654767 0.554134 4 6 0 -1.001616 0.780244 0.667303 5 6 0 -2.338819 1.226597 0.258778 6 6 0 -3.262723 0.366020 -0.219730 7 1 0 0.740817 -2.232856 0.792594 8 1 0 -3.725727 -1.696998 -0.757590 9 1 0 -1.489950 -2.579829 -0.108242 10 6 0 0.538196 -1.164486 0.853785 11 6 0 -0.070438 1.685984 1.050293 12 1 0 -2.551210 2.291893 0.359053 13 1 0 -4.257036 0.694588 -0.516316 14 1 0 0.915537 1.434860 1.420017 15 8 0 1.470082 0.957884 -0.713011 16 8 0 2.980345 -1.139765 -0.598013 17 16 0 1.749126 -0.451354 -0.838872 18 1 0 -0.247191 2.754432 1.017588 19 1 0 1.211298 -0.673725 1.557436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351632 0.000000 3 C 2.459769 1.463200 0.000000 4 C 2.858904 2.508611 1.471185 0.000000 5 C 2.431503 2.827351 2.513921 1.467731 0.000000 6 C 1.452125 2.439087 2.867027 2.463943 1.350245 7 H 4.043110 2.695856 2.148667 3.482893 4.662288 8 H 1.090303 2.135801 3.460545 3.948142 3.391744 9 H 2.132095 1.089859 2.184526 3.482820 3.917162 10 C 3.693287 2.455835 1.370118 2.487524 3.787945 11 C 4.210104 3.765507 2.473628 1.354303 2.446034 12 H 3.436081 3.918081 3.486558 2.186627 1.090880 13 H 2.182459 3.397253 3.954109 3.464975 2.136203 14 H 4.923645 4.219145 2.778320 2.161152 3.461601 15 O 4.864086 4.113873 2.984274 2.836567 3.940090 16 O 5.934310 4.767361 3.884741 4.598203 5.884493 17 S 4.759141 3.738790 2.822969 3.369270 4.553202 18 H 4.860542 4.642461 3.469935 2.142260 2.699071 19 H 4.594759 3.440937 2.156739 2.793448 4.230965 6 7 8 9 10 6 C 0.000000 7 H 4.879272 0.000000 8 H 2.181676 4.758175 0.000000 9 H 3.439939 2.430683 2.489927 0.000000 10 C 4.235785 1.089134 4.589241 2.653690 0.000000 11 C 3.680481 4.010218 5.298504 4.642669 2.921340 12 H 2.133126 5.612375 4.305535 5.007825 4.662161 13 H 1.088383 5.938157 2.461745 4.306402 5.322367 14 H 4.614006 3.725094 6.007649 4.923381 2.686933 15 O 4.795109 3.602706 5.834965 4.652199 2.797806 16 O 6.433225 2.853790 6.731075 4.721991 2.841200 17 S 5.115669 2.617654 5.615359 3.944090 2.200000 18 H 4.040904 5.089187 5.921715 5.591627 4.000198 19 H 4.925064 1.799229 5.548031 3.701953 1.090430 11 12 13 14 15 11 C 0.000000 12 H 2.645594 0.000000 13 H 4.578726 2.495496 0.000000 14 H 1.082546 3.725384 5.572514 0.000000 15 O 2.452054 4.370319 5.736541 2.254957 0.000000 16 O 4.473147 6.579540 7.466673 3.868406 2.587325 17 S 3.383485 5.239592 6.123007 3.058636 1.442103 18 H 1.083464 2.440515 4.761794 1.804205 3.028462 19 H 2.732813 4.938367 6.006280 2.133657 2.807855 16 17 18 19 16 O 0.000000 17 S 1.431021 0.000000 18 H 5.309607 4.208182 0.000000 19 H 2.827133 2.465969 3.764424 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 -2.596657 -1.340559 -0.372840 2 6 0 -1.385282 -1.569516 0.181289 3 6 0 -0.528559 -0.475481 0.639619 4 6 0 -1.007617 0.898640 0.423571 5 6 0 -2.330525 1.069319 -0.188816 6 6 0 -3.086286 0.013686 -0.559792 7 1 0 1.045251 -1.764560 1.331117 8 1 0 -3.241286 -2.158185 -0.696415 9 1 0 -1.009665 -2.582729 0.323078 10 6 0 0.714555 -0.742780 1.149954 11 6 0 -0.238745 1.980535 0.692788 12 1 0 -2.675069 2.094385 -0.332165 13 1 0 -4.070425 0.138763 -1.007459 14 1 0 0.719655 1.943773 1.194808 15 8 0 1.571174 1.141168 -0.732774 16 8 0 3.290257 -0.666743 -0.046874 17 16 0 2.024270 -0.213794 -0.536705 18 1 0 -0.532959 2.987653 0.422520 19 1 0 1.239429 -0.036858 1.794329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9971554 0.6746683 0.5740827 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 335.5053380320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000459 0.000809 0.000558 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) = -0.195475374426E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 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 -0.000256483 -0.000066710 -0.000173905 2 6 0.000337605 0.000018380 0.000014160 3 6 0.000158715 -0.000631126 0.000195928 4 6 0.000091656 0.000900469 0.000454556 5 6 0.000141302 -0.000082776 0.000001007 6 6 -0.000142318 0.000226884 0.000009687 7 1 -0.000198764 0.000261621 0.000128109 8 1 -0.000088450 -0.000045391 -0.000040630 9 1 0.000005066 -0.000087867 0.000052305 10 6 -0.009513790 -0.006266137 0.012866567 11 6 -0.001154795 -0.000295061 -0.000047758 12 1 -0.000047128 0.000003366 0.000132922 13 1 -0.000026173 0.000015796 -0.000068968 14 1 0.000227898 -0.000004780 -0.000112681 15 8 0.001073306 0.000151508 -0.000924403 16 8 -0.000189944 0.000141941 -0.000022755 17 16 0.009186560 0.005606160 -0.012531610 18 1 0.000177234 -0.000232283 0.000124957 19 1 0.000218502 0.000386007 -0.000057487 ------------------------------------------------------------------- Cartesian Forces: Max 0.012866567 RMS 0.003173455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015750837 RMS 0.001642762 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -7.67D-05 DEPred=-4.18D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 2.6645D+00 2.9095D-01 Trust test= 1.83D+00 RLast= 9.70D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.01484 0.01708 0.01879 0.02078 Eigenvalues --- 0.02091 0.02114 0.02117 0.02126 0.02143 Eigenvalues --- 0.02364 0.03423 0.03810 0.04807 0.05420 Eigenvalues --- 0.06581 0.08355 0.09193 0.09572 0.11957 Eigenvalues --- 0.12984 0.15633 0.15991 0.16003 0.16029 Eigenvalues --- 0.16423 0.18643 0.21996 0.22394 0.23021 Eigenvalues --- 0.24470 0.31532 0.32668 0.32823 0.33672 Eigenvalues --- 0.34892 0.34925 0.35003 0.35071 0.37229 Eigenvalues --- 0.41928 0.42557 0.44399 0.45691 0.48271 Eigenvalues --- 0.57586 0.62658 0.69939 0.887861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.73767361D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48126 -0.42636 -0.29695 0.33707 -0.09502 Iteration 1 RMS(Cart)= 0.00574032 RMS(Int)= 0.00005430 Iteration 2 RMS(Cart)= 0.00002484 RMS(Int)= 0.00005029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005029 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55421 0.00045 -0.00038 0.00146 0.00106 2.55527 R2 2.74412 0.00026 -0.00023 0.00086 0.00061 2.74473 R3 2.06037 0.00011 -0.00011 0.00042 0.00031 2.06069 R4 2.76505 0.00004 -0.00076 0.00054 -0.00022 2.76483 R5 2.05953 0.00008 -0.00041 0.00052 0.00011 2.05965 R6 2.78014 0.00039 0.00132 0.00033 0.00165 2.78179 R7 2.58915 -0.00035 0.00062 -0.00136 -0.00079 2.58836 R8 2.77361 -0.00002 -0.00078 0.00047 -0.00030 2.77331 R9 2.55926 -0.00027 -0.00124 -0.00021 -0.00142 2.55784 R10 2.55159 0.00012 -0.00038 0.00073 0.00034 2.55194 R11 2.06147 0.00002 0.00000 0.00011 0.00011 2.06158 R12 2.05675 0.00005 -0.00005 0.00018 0.00013 2.05688 R13 2.05817 -0.00030 -0.00089 -0.00048 -0.00138 2.05679 R14 4.15740 0.01575 0.00000 0.00000 0.00000 4.15740 R15 2.06061 0.00027 0.00215 -0.00030 0.00185 2.06247 R16 2.04572 0.00017 0.00212 -0.00037 0.00175 2.04747 R17 4.63371 0.00189 0.00000 0.00000 0.00000 4.63371 R18 2.04745 -0.00026 -0.00123 -0.00019 -0.00142 2.04603 R19 2.72518 -0.00007 0.00150 -0.00086 0.00066 2.72584 R20 2.70424 -0.00024 -0.00039 -0.00012 -0.00051 2.70373 A1 2.10941 -0.00005 0.00044 -0.00038 0.00005 2.10947 A2 2.12296 0.00005 0.00005 0.00024 0.00029 2.12325 A3 2.05082 0.00000 -0.00050 0.00015 -0.00035 2.05047 A4 2.12530 -0.00002 -0.00034 0.00028 -0.00004 2.12526 A5 2.11730 0.00001 0.00018 -0.00001 0.00016 2.11746 A6 2.04044 0.00000 0.00017 -0.00029 -0.00013 2.04031 A7 2.05072 0.00000 -0.00015 -0.00007 -0.00020 2.05052 A8 2.09675 0.00044 0.00166 0.00015 0.00175 2.09850 A9 2.13219 -0.00044 -0.00159 -0.00010 -0.00163 2.13056 A10 2.05261 -0.00002 0.00010 -0.00006 0.00000 2.05261 A11 2.13187 0.00023 -0.00067 -0.00053 -0.00107 2.13079 A12 2.09642 -0.00020 0.00049 0.00061 0.00097 2.09739 A13 2.12729 0.00011 -0.00026 0.00045 0.00022 2.12751 A14 2.03619 -0.00006 0.00066 -0.00066 -0.00001 2.03618 A15 2.11970 -0.00005 -0.00040 0.00021 -0.00021 2.11949 A16 2.10019 -0.00003 0.00010 -0.00025 -0.00015 2.10004 A17 2.05445 0.00001 -0.00026 0.00011 -0.00015 2.05429 A18 2.12854 0.00002 0.00016 0.00014 0.00030 2.12884 A19 2.11820 0.00001 0.00047 -0.00023 0.00016 2.11836 A20 1.77999 -0.00067 0.00408 0.00045 0.00454 1.78453 A21 2.13003 0.00002 -0.00315 0.00007 -0.00299 2.12704 A22 1.74400 0.00103 0.00137 0.00037 0.00171 1.74571 A23 1.94217 0.00009 0.00262 0.00033 0.00295 1.94512 A24 1.58163 -0.00056 -0.00588 -0.00126 -0.00711 1.57452 A25 2.17448 0.00021 -0.00187 0.00099 -0.00081 2.17366 A26 1.60082 0.00184 0.00707 0.00334 0.01057 1.61139 A27 2.13982 -0.00010 0.00390 -0.00050 0.00330 2.14312 A28 1.16419 -0.00014 -0.00735 -0.00437 -0.01171 1.15248 A29 1.96888 -0.00011 -0.00210 -0.00049 -0.00248 1.96640 A30 1.95369 -0.00154 -0.00347 0.00057 -0.00303 1.95066 A31 2.06519 0.00039 -0.00198 -0.00261 -0.00436 2.06082 A32 1.71440 -0.00126 0.00033 0.00230 0.00270 1.71709 A33 1.76006 0.00047 0.00052 -0.00023 0.00023 1.76029 A34 2.24195 0.00012 -0.00101 -0.00020 -0.00126 2.24069 D1 0.02157 -0.00006 0.00083 -0.00223 -0.00140 0.02017 D2 -3.13927 -0.00027 0.00173 -0.00341 -0.00168 -3.14095 D3 -3.12113 0.00009 0.00019 0.00014 0.00033 -3.12080 D4 0.00122 -0.00011 0.00109 -0.00104 0.00005 0.00127 D5 0.00771 0.00019 -0.00037 0.00187 0.00150 0.00921 D6 -3.13754 0.00009 -0.00048 0.00161 0.00113 -3.13641 D7 -3.13282 0.00004 0.00025 -0.00041 -0.00016 -3.13298 D8 0.00511 -0.00006 0.00014 -0.00067 -0.00053 0.00458 D9 -0.04495 -0.00029 -0.00176 0.00009 -0.00168 -0.04663 D10 -3.09835 -0.00039 -0.00089 0.00029 -0.00062 -3.09897 D11 3.11509 -0.00010 -0.00263 0.00122 -0.00141 3.11367 D12 0.06168 -0.00019 -0.00176 0.00142 -0.00035 0.06133 D13 0.03951 0.00052 0.00221 0.00231 0.00453 0.04404 D14 -3.02935 0.00053 0.00400 0.00211 0.00611 -3.02324 D15 3.09100 0.00066 0.00152 0.00212 0.00364 3.09464 D16 0.02214 0.00067 0.00331 0.00191 0.00521 0.02735 D17 -0.12320 0.00036 -0.00483 -0.00027 -0.00510 -0.12830 D18 1.78998 0.00117 -0.00002 0.00041 0.00040 1.79038 D19 -2.77595 0.00005 -0.00538 -0.00080 -0.00617 -2.78212 D20 3.11081 0.00023 -0.00401 -0.00006 -0.00407 3.10674 D21 -1.25919 0.00104 0.00079 0.00063 0.00143 -1.25776 D22 0.45806 -0.00007 -0.00456 -0.00058 -0.00515 0.45292 D23 -0.01275 -0.00041 -0.00187 -0.00275 -0.00463 -0.01738 D24 3.13054 -0.00022 -0.00149 -0.00355 -0.00505 3.12550 D25 3.05766 -0.00040 -0.00366 -0.00259 -0.00626 3.05139 D26 -0.08224 -0.00021 -0.00327 -0.00340 -0.00668 -0.08892 D27 -0.14058 0.00012 -0.00240 0.00153 -0.00087 -0.14145 D28 0.95232 0.00128 -0.00557 -0.00174 -0.00730 0.94503 D29 3.00438 0.00069 -0.00323 0.00124 -0.00197 3.00242 D30 3.07553 0.00013 -0.00056 0.00135 0.00079 3.07632 D31 -2.11475 0.00128 -0.00373 -0.00192 -0.00564 -2.12039 D32 -0.06269 0.00069 -0.00139 0.00106 -0.00031 -0.06300 D33 -0.01161 0.00006 0.00094 0.00070 0.00163 -0.00997 D34 3.13380 0.00016 0.00104 0.00097 0.00202 3.13582 D35 3.12821 -0.00014 0.00053 0.00154 0.00207 3.13028 D36 -0.00957 -0.00003 0.00064 0.00182 0.00245 -0.00711 D37 0.96819 0.00004 0.00348 0.00184 0.00532 0.97350 D38 -3.01338 -0.00015 0.00269 0.00243 0.00508 -3.00830 D39 -3.12879 0.00020 0.00587 0.00190 0.00782 -3.12097 D40 -0.82717 0.00001 0.00508 0.00249 0.00759 -0.81959 D41 -1.17863 0.00027 0.00750 0.00203 0.00959 -1.16904 D42 1.12299 0.00008 0.00671 0.00261 0.00936 1.13234 D43 -0.88173 0.00045 0.00766 0.00363 0.01118 -0.87056 D44 1.33935 -0.00022 0.00378 0.00429 0.00811 1.34745 D45 -3.08760 0.00012 0.00084 0.00226 0.00293 -3.08467 D46 -0.03248 -0.00011 -0.00486 -0.00261 -0.00755 -0.04003 D47 -1.96894 0.00035 -0.00540 -0.00429 -0.00973 -1.97867 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.027609 0.001800 NO RMS Displacement 0.005731 0.001200 NO Predicted change in Energy=-1.499761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950478 -1.044977 -0.360161 2 6 0 -1.735770 -1.523198 -0.007720 3 6 0 -0.699471 -0.655803 0.552926 4 6 0 -1.003658 0.779974 0.666838 5 6 0 -2.342357 1.225624 0.263055 6 6 0 -3.266191 0.365488 -0.216893 7 1 0 0.740310 -2.231002 0.795242 8 1 0 -3.728027 -1.696622 -0.760035 9 1 0 -1.490681 -2.580009 -0.112617 10 6 0 0.536919 -1.163313 0.852687 11 6 0 -0.070530 1.684869 1.044380 12 1 0 -2.556445 2.290155 0.368369 13 1 0 -4.261176 0.693788 -0.511773 14 1 0 0.917649 1.432282 1.409914 15 8 0 1.484692 0.961003 -0.707726 16 8 0 2.983141 -1.144207 -0.592468 17 16 0 1.755637 -0.450105 -0.834340 18 1 0 -0.242873 2.753279 1.011843 19 1 0 1.209378 -0.666131 1.553961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352193 0.000000 3 C 2.460126 1.463084 0.000000 4 C 2.859245 2.509107 1.472060 0.000000 5 C 2.431838 2.827948 2.514532 1.467570 0.000000 6 C 1.452450 2.439892 2.867701 2.464110 1.350427 7 H 4.045186 2.697537 2.147775 3.481937 4.662008 8 H 1.090468 2.136619 3.461115 3.948630 3.392095 9 H 2.132747 1.089919 2.184383 3.483422 3.917822 10 C 3.694177 2.456610 1.369702 2.486822 3.787469 11 C 4.209382 3.764523 2.473023 1.353551 2.445930 12 H 3.436440 3.918751 3.487274 2.186522 1.090940 13 H 2.182708 3.398054 3.954835 3.465253 2.136603 14 H 4.922641 4.217249 2.776618 2.160808 3.462028 15 O 4.880112 4.127062 2.995643 2.848522 3.957113 16 O 5.938994 4.770082 3.887428 4.602486 5.891430 17 S 4.767204 3.744963 2.827432 3.373475 4.561348 18 H 4.862126 4.642898 3.470004 2.142838 2.702267 19 H 4.594757 3.441992 2.155430 2.788500 4.226109 6 7 8 9 10 6 C 0.000000 7 H 4.880392 0.000000 8 H 2.181878 4.761353 0.000000 9 H 3.440823 2.433790 2.491032 0.000000 10 C 4.236140 1.088405 4.590757 2.655183 0.000000 11 C 3.680194 4.006692 5.297893 4.641622 2.918542 12 H 2.133217 5.611744 4.305843 5.008562 4.661534 13 H 1.088453 5.939490 2.461694 4.307286 5.322808 14 H 4.614008 3.718726 6.006748 4.921040 2.681898 15 O 4.813153 3.605816 5.851336 4.663235 2.801050 16 O 6.440061 2.852569 6.735949 4.723014 2.841274 17 S 5.124957 2.618782 5.624045 3.949171 2.200000 18 H 4.043735 5.084941 5.923467 5.591547 3.996637 19 H 4.922487 1.801249 5.549275 3.705500 1.091410 11 12 13 14 15 11 C 0.000000 12 H 2.646343 0.000000 13 H 4.578795 2.495826 0.000000 14 H 1.083473 3.726941 5.573014 0.000000 15 O 2.452054 4.388098 5.755414 2.242329 0.000000 16 O 4.473013 6.588251 7.474279 3.861876 2.586608 17 S 3.379732 5.248769 6.133072 3.046684 1.442453 18 H 1.082710 2.445640 4.765466 1.802861 3.025500 19 H 2.724893 4.932208 6.003632 2.123486 2.799749 16 17 18 19 16 O 0.000000 17 S 1.430750 0.000000 18 H 5.307671 4.202869 0.000000 19 H 2.825234 2.459482 3.754370 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 -2.601670 -1.338579 -0.375300 2 6 0 -1.389258 -1.569619 0.177062 3 6 0 -0.531553 -0.477211 0.637064 4 6 0 -1.009758 0.898421 0.422779 5 6 0 -2.334797 1.070994 -0.184056 6 6 0 -3.091747 0.016596 -0.556782 7 1 0 1.041667 -1.764758 1.329986 8 1 0 -3.247535 -2.154994 -0.700026 9 1 0 -1.013922 -2.583368 0.316198 10 6 0 0.711729 -0.743988 1.146145 11 6 0 -0.236892 1.977680 0.687314 12 1 0 -2.680482 2.096537 -0.321582 13 1 0 -4.076850 0.143031 -1.002109 14 1 0 0.724601 1.937595 1.185148 15 8 0 1.583964 1.145604 -0.728562 16 8 0 3.290677 -0.673547 -0.044193 17 16 0 2.028015 -0.213048 -0.534775 18 1 0 -0.525837 2.985897 0.418484 19 1 0 1.236666 -0.033390 1.786979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0002463 0.6729899 0.5724203 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 335.4069611257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000567 0.000239 0.000489 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197619510379E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9999 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 0.000224981 -0.000133623 0.000100573 2 6 -0.000277882 0.000216284 -0.000077956 3 6 -0.000135202 0.000021990 -0.000051690 4 6 -0.000209685 0.000148521 0.000031754 5 6 -0.000157736 -0.000185527 -0.000093290 6 6 0.000143068 0.000117358 0.000014401 7 1 -0.000004191 0.000011384 0.000045560 8 1 0.000049912 0.000000662 -0.000032357 9 1 -0.000032690 -0.000032621 0.000024555 10 6 -0.009268050 -0.005797224 0.013241802 11 6 -0.000233511 -0.000087264 0.000493998 12 1 -0.000016933 -0.000013338 0.000084580 13 1 0.000023750 0.000004639 -0.000002732 14 1 -0.000060953 0.000100547 -0.000104028 15 8 0.000943047 -0.000334878 -0.000956301 16 8 -0.000003867 -0.000024641 0.000023986 17 16 0.009097709 0.005997072 -0.012828382 18 1 -0.000087027 0.000051295 0.000089729 19 1 0.000005260 -0.000060636 -0.000004203 ------------------------------------------------------------------- Cartesian Forces: Max 0.013241802 RMS 0.003192196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015844541 RMS 0.001646071 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.14D-05 DEPred=-1.50D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 2.6645D+00 1.1944D-01 Trust test= 1.43D+00 RLast= 3.98D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.01427 0.01640 0.01838 0.02046 Eigenvalues --- 0.02080 0.02109 0.02119 0.02125 0.02135 Eigenvalues --- 0.02306 0.03421 0.03895 0.04645 0.05157 Eigenvalues --- 0.06151 0.08373 0.09188 0.09601 0.11790 Eigenvalues --- 0.13031 0.14172 0.15940 0.16004 0.16015 Eigenvalues --- 0.16389 0.17350 0.22008 0.22365 0.23186 Eigenvalues --- 0.24459 0.31955 0.32719 0.32985 0.33538 Eigenvalues --- 0.34892 0.34931 0.35011 0.35056 0.36886 Eigenvalues --- 0.41934 0.42590 0.44372 0.47458 0.49104 Eigenvalues --- 0.57732 0.63488 0.69892 0.887481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.11305376D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37169 -0.29989 -0.22020 0.23145 -0.08305 Iteration 1 RMS(Cart)= 0.00252591 RMS(Int)= 0.00003791 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00003775 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003775 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55527 -0.00033 0.00011 -0.00082 -0.00071 2.55456 R2 2.74473 -0.00001 0.00016 -0.00014 0.00002 2.74476 R3 2.06069 -0.00002 0.00014 -0.00018 -0.00004 2.06065 R4 2.76483 -0.00002 -0.00022 -0.00006 -0.00028 2.76455 R5 2.05965 0.00002 0.00004 0.00003 0.00008 2.05972 R6 2.78179 0.00004 0.00053 -0.00005 0.00048 2.78227 R7 2.58836 0.00000 -0.00042 0.00056 0.00013 2.58849 R8 2.77331 0.00000 -0.00011 0.00004 -0.00007 2.77323 R9 2.55784 0.00035 -0.00008 -0.00006 -0.00012 2.55772 R10 2.55194 -0.00019 0.00019 -0.00071 -0.00051 2.55143 R11 2.06158 0.00000 0.00005 -0.00001 0.00003 2.06161 R12 2.05688 -0.00002 0.00009 -0.00015 -0.00006 2.05682 R13 2.05679 -0.00001 -0.00080 0.00029 -0.00052 2.05627 R14 4.15740 0.01584 0.00000 0.00000 0.00000 4.15740 R15 2.06247 -0.00003 0.00067 -0.00024 0.00043 2.06290 R16 2.04747 -0.00011 0.00055 -0.00046 0.00009 2.04755 R17 4.63371 0.00202 0.00000 0.00000 0.00000 4.63371 R18 2.04603 0.00006 -0.00060 0.00043 -0.00017 2.04585 R19 2.72584 -0.00032 0.00016 -0.00044 -0.00029 2.72556 R20 2.70373 0.00001 -0.00023 0.00008 -0.00014 2.70358 A1 2.10947 0.00001 -0.00006 0.00004 -0.00001 2.10946 A2 2.12325 -0.00003 -0.00002 -0.00012 -0.00014 2.12311 A3 2.05047 0.00002 0.00007 0.00008 0.00015 2.05062 A4 2.12526 0.00004 0.00014 0.00015 0.00029 2.12555 A5 2.11746 -0.00005 -0.00018 -0.00014 -0.00031 2.11715 A6 2.04031 0.00001 0.00004 -0.00001 0.00003 2.04034 A7 2.05052 -0.00001 0.00001 -0.00022 -0.00020 2.05032 A8 2.09850 0.00026 0.00066 -0.00018 0.00053 2.09903 A9 2.13056 -0.00024 -0.00064 0.00032 -0.00038 2.13018 A10 2.05261 -0.00009 -0.00021 -0.00006 -0.00027 2.05234 A11 2.13079 0.00026 0.00006 -0.00037 -0.00035 2.13044 A12 2.09739 -0.00017 0.00016 0.00038 0.00058 2.09796 A13 2.12751 0.00003 0.00020 -0.00001 0.00017 2.12769 A14 2.03618 -0.00003 -0.00001 -0.00007 -0.00007 2.03610 A15 2.11949 0.00000 -0.00019 0.00008 -0.00010 2.11940 A16 2.10004 0.00002 -0.00010 0.00007 -0.00003 2.10001 A17 2.05429 0.00000 0.00002 0.00002 0.00004 2.05433 A18 2.12884 -0.00002 0.00008 -0.00009 -0.00001 2.12884 A19 2.11836 0.00011 0.00003 0.00000 0.00004 2.11840 A20 1.78453 -0.00098 0.00063 -0.00028 0.00030 1.78483 A21 2.12704 0.00009 -0.00109 0.00061 -0.00052 2.12652 A22 1.74571 0.00098 0.00168 -0.00042 0.00129 1.74700 A23 1.94512 -0.00008 0.00078 -0.00029 0.00051 1.94563 A24 1.57452 -0.00021 -0.00174 0.00002 -0.00173 1.57279 A25 2.17366 0.00023 0.00018 0.00074 0.00088 2.17455 A26 1.61139 0.00143 0.00260 0.00171 0.00423 1.61563 A27 2.14312 -0.00020 0.00083 -0.00061 0.00019 2.14331 A28 1.15248 0.00014 -0.00214 -0.00235 -0.00446 1.14802 A29 1.96640 -0.00003 -0.00105 -0.00012 -0.00108 1.96532 A30 1.95066 -0.00132 0.00060 -0.00014 0.00052 1.95118 A31 2.06082 0.00071 -0.00207 -0.00186 -0.00411 2.05671 A32 1.71709 -0.00138 0.00202 0.00198 0.00387 1.72096 A33 1.76029 0.00046 -0.00019 -0.00052 -0.00068 1.75961 A34 2.24069 0.00024 -0.00053 0.00017 -0.00031 2.24038 D1 0.02017 -0.00005 -0.00166 -0.00043 -0.00209 0.01808 D2 -3.14095 -0.00025 -0.00151 -0.00033 -0.00183 3.14040 D3 -3.12080 0.00007 -0.00068 -0.00123 -0.00191 -3.12271 D4 0.00127 -0.00013 -0.00053 -0.00113 -0.00166 -0.00039 D5 0.00921 0.00017 0.00042 0.00013 0.00055 0.00976 D6 -3.13641 0.00009 0.00102 0.00015 0.00117 -3.13524 D7 -3.13298 0.00005 -0.00052 0.00090 0.00038 -3.13260 D8 0.00458 -0.00003 0.00008 0.00092 0.00100 0.00558 D9 -0.04663 -0.00029 0.00069 -0.00046 0.00023 -0.04640 D10 -3.09897 -0.00042 0.00037 0.00052 0.00091 -3.09806 D11 3.11367 -0.00010 0.00054 -0.00055 -0.00001 3.11366 D12 0.06133 -0.00022 0.00023 0.00043 0.00067 0.06200 D13 0.04404 0.00049 0.00141 0.00157 0.00297 0.04701 D14 -3.02324 0.00049 0.00123 0.00236 0.00359 -3.01965 D15 3.09464 0.00065 0.00179 0.00054 0.00232 3.09696 D16 0.02735 0.00065 0.00161 0.00133 0.00294 0.03030 D17 -0.12830 0.00047 -0.00176 0.00027 -0.00149 -0.12979 D18 1.79038 0.00105 0.00081 -0.00046 0.00037 1.79075 D19 -2.78212 0.00018 -0.00127 -0.00043 -0.00170 -2.78382 D20 3.10674 0.00032 -0.00213 0.00133 -0.00079 3.10596 D21 -1.25776 0.00090 0.00044 0.00060 0.00107 -1.25669 D22 0.45292 0.00003 -0.00163 0.00063 -0.00100 0.45192 D23 -0.01738 -0.00039 -0.00268 -0.00194 -0.00461 -0.02199 D24 3.12550 -0.00020 -0.00342 -0.00103 -0.00445 3.12104 D25 3.05139 -0.00038 -0.00251 -0.00274 -0.00526 3.04613 D26 -0.08892 -0.00018 -0.00325 -0.00184 -0.00510 -0.09402 D27 -0.14145 0.00014 -0.00048 0.00121 0.00072 -0.14073 D28 0.94503 0.00132 -0.00125 -0.00068 -0.00195 0.94308 D29 3.00242 0.00067 0.00183 0.00018 0.00196 3.00438 D30 3.07632 0.00014 -0.00065 0.00204 0.00140 3.07771 D31 -2.12039 0.00132 -0.00142 0.00015 -0.00127 -2.12167 D32 -0.06300 0.00067 0.00166 0.00101 0.00263 -0.06037 D33 -0.00997 0.00006 0.00181 0.00109 0.00289 -0.00708 D34 3.13582 0.00015 0.00118 0.00107 0.00225 3.13807 D35 3.13028 -0.00015 0.00259 0.00014 0.00273 3.13301 D36 -0.00711 -0.00006 0.00196 0.00013 0.00208 -0.00503 D37 0.97350 0.00001 0.00111 -0.00019 0.00089 0.97439 D38 -3.00830 -0.00009 0.00126 0.00057 0.00181 -3.00649 D39 -3.12097 0.00015 0.00200 -0.00046 0.00155 -3.11942 D40 -0.81959 0.00005 0.00215 0.00031 0.00247 -0.81712 D41 -1.16904 0.00011 0.00265 -0.00078 0.00183 -1.16721 D42 1.13234 0.00001 0.00280 -0.00002 0.00275 1.13509 D43 -0.87056 0.00039 0.00212 0.00081 0.00296 -0.86760 D44 1.34745 -0.00014 0.00146 0.00141 0.00299 1.35044 D45 -3.08467 0.00032 -0.00020 0.00065 0.00031 -3.08436 D46 -0.04003 -0.00011 -0.00116 -0.00047 -0.00171 -0.04174 D47 -1.97867 0.00039 -0.00251 -0.00164 -0.00414 -1.98281 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.012075 0.001800 NO RMS Displacement 0.002525 0.001200 NO Predicted change in Energy=-4.090356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950283 -1.044804 -0.361533 2 6 0 -1.736354 -1.523141 -0.008013 3 6 0 -0.700159 -0.656316 0.553317 4 6 0 -1.004097 0.779794 0.666963 5 6 0 -2.343716 1.224843 0.265718 6 6 0 -3.266600 0.365352 -0.216451 7 1 0 0.739670 -2.231059 0.797031 8 1 0 -3.726950 -1.696137 -0.763565 9 1 0 -1.491685 -2.580102 -0.112801 10 6 0 0.536326 -1.163584 0.853414 11 6 0 -0.069659 1.684604 1.041217 12 1 0 -2.559176 2.288740 0.374759 13 1 0 -4.261527 0.693718 -0.511334 14 1 0 0.919935 1.432885 1.403647 15 8 0 1.489153 0.962892 -0.708583 16 8 0 2.982406 -1.145358 -0.590430 17 16 0 1.756214 -0.449067 -0.832213 18 1 0 -0.242164 2.752941 1.010168 19 1 0 1.208735 -0.665105 1.554170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351816 0.000000 3 C 2.459864 1.462935 0.000000 4 C 2.859126 2.509044 1.472313 0.000000 5 C 2.431597 2.827585 2.514509 1.467531 0.000000 6 C 1.452462 2.439571 2.867572 2.463960 1.350157 7 H 4.045395 2.698136 2.147631 3.481792 4.661848 8 H 1.090448 2.136178 3.460762 3.948490 3.391885 9 H 2.132256 1.089959 2.184303 3.483486 3.917505 10 C 3.694136 2.456911 1.369771 2.486842 3.787428 11 C 4.208963 3.764092 2.472950 1.353485 2.446245 12 H 3.436220 3.918417 3.487289 2.186452 1.090958 13 H 2.182718 3.397689 3.954670 3.465060 2.136329 14 H 4.922742 4.217434 2.777144 2.161280 3.462598 15 O 4.884657 4.132198 3.001219 2.853410 3.963429 16 O 5.937954 4.769552 3.886979 4.602114 5.892234 17 S 4.767342 3.745794 2.827792 3.372972 4.562549 18 H 4.861927 4.642647 3.470087 2.142812 2.702926 19 H 4.594727 3.442411 2.155379 2.787740 4.225153 6 7 8 9 10 6 C 0.000000 7 H 4.880440 0.000000 8 H 2.181970 4.761543 0.000000 9 H 3.440460 2.434866 2.490240 0.000000 10 C 4.236095 1.088132 4.590616 2.655734 0.000000 11 C 3.680025 4.005878 5.297398 4.641297 2.917990 12 H 2.132932 5.611532 4.305662 5.008281 4.661521 13 H 1.088421 5.939538 2.461869 4.306826 5.322734 14 H 4.614262 3.718194 6.006757 4.921341 2.681709 15 O 4.818344 3.609699 5.855014 4.668315 2.805284 16 O 6.439889 2.851957 6.734151 4.722723 2.840481 17 S 5.125534 2.619788 5.623609 3.950660 2.200000 18 H 4.043808 5.084259 5.923188 5.591396 3.996221 19 H 4.921946 1.801526 5.549406 3.706518 1.091639 11 12 13 14 15 11 C 0.000000 12 H 2.647044 0.000000 13 H 4.578649 2.495447 0.000000 14 H 1.083519 3.727641 5.573246 0.000000 15 O 2.452054 4.395506 5.760355 2.237503 0.000000 16 O 4.470577 6.590429 7.474157 3.857132 2.586210 17 S 3.375812 5.251186 6.133687 3.039766 1.442302 18 H 1.082620 2.446992 4.765569 1.802178 3.025862 19 H 2.723700 4.930858 6.003038 2.123117 2.801618 16 17 18 19 16 O 0.000000 17 S 1.430674 0.000000 18 H 5.306270 4.200088 0.000000 19 H 2.824157 2.457891 3.752876 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 -2.602233 -1.337279 -0.377674 2 6 0 -1.390722 -1.569377 0.175296 3 6 0 -0.532503 -0.478202 0.636789 4 6 0 -1.009816 0.898146 0.423377 5 6 0 -2.336007 1.071651 -0.180576 6 6 0 -3.092431 0.018256 -0.556217 7 1 0 1.040023 -1.766371 1.329685 8 1 0 -3.247482 -2.153106 -0.705023 9 1 0 -1.016283 -2.583606 0.313660 10 6 0 0.710759 -0.745696 1.145728 11 6 0 -0.234677 1.976264 0.685567 12 1 0 -2.682913 2.097396 -0.313589 13 1 0 -4.077499 0.145611 -1.001282 14 1 0 0.728539 1.935734 1.180124 15 8 0 1.588541 1.147422 -0.729165 16 8 0 3.289343 -0.676228 -0.043560 17 16 0 2.027861 -0.212381 -0.533801 18 1 0 -0.523485 2.985034 0.419038 19 1 0 1.236029 -0.034718 1.786256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0005723 0.6728138 0.5722117 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 335.3901480540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000395 0.000050 0.000234 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) = -0.198259587052E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9999 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 -0.000137339 -0.000013608 -0.000048642 2 6 0.000074859 -0.000061452 0.000003528 3 6 0.000073025 0.000208760 -0.000025809 4 6 -0.000072394 -0.000019340 0.000020652 5 6 0.000032952 0.000086321 0.000010321 6 6 -0.000073639 -0.000038653 -0.000060136 7 1 0.000057885 -0.000083957 -0.000006410 8 1 -0.000002447 0.000002389 -0.000017017 9 1 0.000011253 -0.000042986 0.000013802 10 6 -0.009422119 -0.005485689 0.013301022 11 6 -0.000315510 0.000001688 0.000680667 12 1 0.000012972 0.000009833 0.000043391 13 1 -0.000017099 -0.000002551 0.000009714 14 1 -0.000107389 0.000060968 -0.000079017 15 8 0.000793370 -0.000381783 -0.000865637 16 8 0.000053662 -0.000074478 0.000041386 17 16 0.009212883 0.005888617 -0.013042861 18 1 -0.000114945 0.000105635 0.000016691 19 1 -0.000059978 -0.000159714 0.000004356 ------------------------------------------------------------------- Cartesian Forces: Max 0.013301022 RMS 0.003211136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015876021 RMS 0.001647817 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -6.40D-06 DEPred=-4.09D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 2.6645D+00 5.5535D-02 Trust test= 1.56D+00 RLast= 1.85D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.01256 0.01534 0.01800 0.01954 Eigenvalues --- 0.02080 0.02107 0.02118 0.02126 0.02135 Eigenvalues --- 0.02289 0.03281 0.03753 0.04751 0.05201 Eigenvalues --- 0.06955 0.08233 0.09035 0.09749 0.10343 Eigenvalues --- 0.12115 0.13285 0.15949 0.16004 0.16021 Eigenvalues --- 0.16359 0.16705 0.21991 0.22166 0.23220 Eigenvalues --- 0.24455 0.31991 0.32649 0.32894 0.33901 Eigenvalues --- 0.34894 0.34936 0.34999 0.35068 0.37388 Eigenvalues --- 0.42079 0.42625 0.44430 0.47895 0.51817 Eigenvalues --- 0.57698 0.62855 0.70206 0.889651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.74410625D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68029 -0.59770 -0.26509 0.23479 -0.05229 Iteration 1 RMS(Cart)= 0.00214378 RMS(Int)= 0.00001513 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001497 Iteration 1 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55456 0.00015 -0.00015 0.00045 0.00030 2.55486 R2 2.74476 0.00005 0.00023 -0.00011 0.00012 2.74488 R3 2.06065 0.00001 0.00005 -0.00004 0.00001 2.06066 R4 2.76455 0.00009 0.00018 -0.00011 0.00007 2.76461 R5 2.05972 0.00004 0.00020 0.00001 0.00021 2.05993 R6 2.78227 -0.00001 0.00020 -0.00031 -0.00011 2.78216 R7 2.58849 -0.00013 0.00010 -0.00009 0.00002 2.58851 R8 2.77323 0.00005 0.00031 -0.00027 0.00003 2.77326 R9 2.55772 0.00028 -0.00025 0.00011 -0.00013 2.55758 R10 2.55143 0.00014 -0.00033 0.00063 0.00030 2.55173 R11 2.06161 0.00001 0.00004 0.00003 0.00007 2.06168 R12 2.05682 0.00001 -0.00001 0.00004 0.00003 2.05685 R13 2.05627 0.00009 -0.00021 0.00035 0.00014 2.05642 R14 4.15740 0.01588 0.00000 0.00000 0.00000 4.15740 R15 2.06290 -0.00011 -0.00017 -0.00010 -0.00026 2.06264 R16 2.04755 -0.00014 -0.00046 -0.00006 -0.00052 2.04703 R17 4.63371 0.00207 0.00000 0.00000 0.00000 4.63371 R18 2.04585 0.00012 0.00004 0.00040 0.00045 2.04630 R19 2.72556 -0.00025 -0.00067 0.00025 -0.00043 2.72513 R20 2.70358 0.00009 -0.00007 0.00015 0.00008 2.70366 A1 2.10946 -0.00003 -0.00011 -0.00006 -0.00017 2.10928 A2 2.12311 0.00002 -0.00005 0.00012 0.00007 2.12318 A3 2.05062 0.00001 0.00016 -0.00006 0.00010 2.05072 A4 2.12555 -0.00001 0.00029 -0.00012 0.00016 2.12571 A5 2.11715 0.00001 -0.00022 0.00013 -0.00008 2.11706 A6 2.04034 0.00000 -0.00007 -0.00002 -0.00008 2.04026 A7 2.05032 0.00003 -0.00021 0.00015 -0.00006 2.05026 A8 2.09903 0.00015 0.00004 -0.00024 -0.00017 2.09887 A9 2.13018 -0.00017 0.00010 0.00016 0.00023 2.13041 A10 2.05234 -0.00001 -0.00016 0.00016 0.00000 2.05234 A11 2.13044 0.00028 -0.00025 0.00013 -0.00015 2.13029 A12 2.09796 -0.00027 0.00041 -0.00033 0.00011 2.09807 A13 2.12769 0.00002 0.00023 -0.00016 0.00006 2.12775 A14 2.03610 -0.00004 -0.00020 -0.00005 -0.00025 2.03585 A15 2.11940 0.00002 -0.00003 0.00022 0.00019 2.11958 A16 2.10001 0.00000 -0.00006 0.00001 -0.00006 2.09995 A17 2.05433 0.00000 0.00010 -0.00009 0.00001 2.05435 A18 2.12884 0.00001 -0.00003 0.00008 0.00004 2.12888 A19 2.11840 0.00014 0.00001 -0.00015 -0.00011 2.11828 A20 1.78483 -0.00098 -0.00076 -0.00019 -0.00096 1.78386 A21 2.12652 0.00009 0.00045 0.00012 0.00056 2.12708 A22 1.74700 0.00088 0.00043 -0.00012 0.00033 1.74732 A23 1.94563 -0.00010 -0.00014 -0.00036 -0.00051 1.94513 A24 1.57279 -0.00010 -0.00032 0.00123 0.00090 1.57369 A25 2.17455 0.00017 0.00101 0.00024 0.00123 2.17578 A26 1.61563 0.00129 0.00162 0.00108 0.00266 1.61829 A27 2.14331 -0.00018 -0.00071 -0.00031 -0.00101 2.14230 A28 1.14802 0.00019 -0.00229 -0.00048 -0.00277 1.14525 A29 1.96532 0.00001 -0.00028 0.00006 -0.00022 1.96510 A30 1.95118 -0.00127 0.00124 -0.00007 0.00121 1.95239 A31 2.05671 0.00090 -0.00228 -0.00115 -0.00352 2.05319 A32 1.72096 -0.00159 0.00249 0.00118 0.00362 1.72458 A33 1.75961 0.00053 -0.00058 -0.00039 -0.00095 1.75865 A34 2.24038 0.00031 0.00013 -0.00002 0.00014 2.24052 D1 0.01808 -0.00003 -0.00161 -0.00006 -0.00167 0.01641 D2 3.14040 -0.00023 -0.00176 -0.00022 -0.00199 3.13842 D3 -3.12271 0.00009 -0.00128 0.00022 -0.00106 -3.12377 D4 -0.00039 -0.00011 -0.00143 0.00005 -0.00137 -0.00177 D5 0.00976 0.00017 0.00069 0.00022 0.00091 0.01067 D6 -3.13524 0.00009 0.00077 0.00102 0.00180 -3.13344 D7 -3.13260 0.00005 0.00037 -0.00004 0.00032 -3.13228 D8 0.00558 -0.00003 0.00045 0.00076 0.00121 0.00679 D9 -0.04640 -0.00029 0.00017 -0.00031 -0.00014 -0.04655 D10 -3.09806 -0.00042 0.00101 -0.00124 -0.00023 -3.09829 D11 3.11366 -0.00009 0.00031 -0.00016 0.00016 3.11381 D12 0.06200 -0.00023 0.00115 -0.00108 0.00007 0.06207 D13 0.04701 0.00046 0.00207 0.00052 0.00258 0.04959 D14 -3.01965 0.00046 0.00217 0.00099 0.00316 -3.01649 D15 3.09696 0.00062 0.00121 0.00144 0.00265 3.09960 D16 0.03030 0.00062 0.00132 0.00191 0.00322 0.03352 D17 -0.12979 0.00049 -0.00049 0.00111 0.00062 -0.12916 D18 1.79075 0.00094 -0.00048 0.00076 0.00028 1.79103 D19 -2.78382 0.00020 -0.00125 0.00216 0.00091 -2.78291 D20 3.10596 0.00033 0.00040 0.00015 0.00055 3.10651 D21 -1.25669 0.00079 0.00041 -0.00021 0.00021 -1.25648 D22 0.45192 0.00005 -0.00036 0.00120 0.00084 0.45276 D23 -0.02199 -0.00035 -0.00306 -0.00037 -0.00343 -0.02542 D24 3.12104 -0.00017 -0.00282 -0.00092 -0.00374 3.11730 D25 3.04613 -0.00032 -0.00320 -0.00081 -0.00401 3.04212 D26 -0.09402 -0.00014 -0.00296 -0.00136 -0.00432 -0.09834 D27 -0.14073 0.00013 0.00170 -0.00125 0.00045 -0.14028 D28 0.94308 0.00130 -0.00029 -0.00111 -0.00140 0.94168 D29 3.00438 0.00061 0.00225 -0.00051 0.00172 3.00610 D30 3.07771 0.00012 0.00183 -0.00079 0.00104 3.07876 D31 -2.12167 0.00129 -0.00015 -0.00065 -0.00080 -2.12247 D32 -0.06037 0.00060 0.00238 -0.00005 0.00232 -0.05805 D33 -0.00708 0.00003 0.00172 0.00000 0.00172 -0.00536 D34 3.13807 0.00011 0.00163 -0.00084 0.00079 3.13886 D35 3.13301 -0.00016 0.00146 0.00058 0.00204 3.13504 D36 -0.00503 -0.00008 0.00137 -0.00026 0.00111 -0.00392 D37 0.97439 0.00001 0.00043 -0.00033 0.00009 0.97448 D38 -3.00649 -0.00008 0.00134 -0.00003 0.00131 -3.00518 D39 -3.11942 0.00013 0.00036 -0.00061 -0.00026 -3.11968 D40 -0.81712 0.00005 0.00127 -0.00030 0.00095 -0.81616 D41 -1.16721 0.00007 0.00018 -0.00074 -0.00058 -1.16779 D42 1.13509 -0.00001 0.00108 -0.00044 0.00064 1.13573 D43 -0.86760 0.00040 0.00093 0.00066 0.00163 -0.86597 D44 1.35044 -0.00014 0.00188 0.00050 0.00240 1.35284 D45 -3.08436 0.00037 0.00046 0.00046 0.00091 -3.08345 D46 -0.04174 -0.00012 -0.00085 0.00005 -0.00080 -0.04254 D47 -1.98281 0.00045 -0.00237 -0.00049 -0.00286 -1.98567 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010108 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-1.962756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949871 -1.044597 -0.363090 2 6 0 -1.736041 -1.522955 -0.008650 3 6 0 -0.700146 -0.656283 0.553563 4 6 0 -1.004031 0.779799 0.666972 5 6 0 -2.344391 1.224505 0.267768 6 6 0 -3.266860 0.365278 -0.216104 7 1 0 0.739020 -2.231553 0.797829 8 1 0 -3.725919 -1.695714 -0.766682 9 1 0 -1.491393 -2.580065 -0.113112 10 6 0 0.535928 -1.163976 0.854668 11 6 0 -0.068796 1.684793 1.038526 12 1 0 -2.560743 2.287915 0.380107 13 1 0 -4.262091 0.693521 -0.510151 14 1 0 0.921788 1.434671 1.398521 15 8 0 1.491713 0.964199 -0.710223 16 8 0 2.981081 -1.146513 -0.588770 17 16 0 1.755873 -0.448368 -0.830456 18 1 0 -0.242970 2.753122 1.008312 19 1 0 1.207918 -0.666685 1.556453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351975 0.000000 3 C 2.460142 1.462969 0.000000 4 C 2.859325 2.508979 1.472257 0.000000 5 C 2.431751 2.827549 2.514475 1.467547 0.000000 6 C 1.452527 2.439645 2.867751 2.464152 1.350315 7 H 4.045308 2.697860 2.147636 3.481895 4.661838 8 H 1.090454 2.136370 3.461035 3.948696 3.392106 9 H 2.132442 1.090068 2.184368 3.483495 3.917579 10 C 3.694318 2.456833 1.369780 2.486959 3.787550 11 C 4.208882 3.763765 2.472738 1.353414 2.446276 12 H 3.436481 3.918417 3.487149 2.186334 1.090994 13 H 2.182798 3.397823 3.954859 3.465259 2.136510 14 H 4.923392 4.218024 2.777897 2.161666 3.462759 15 O 4.887068 4.134795 3.004558 2.856467 3.967357 16 O 5.936118 4.767545 3.885445 4.600943 5.892031 17 S 4.766334 3.744805 2.826795 3.371610 4.562540 18 H 4.861145 4.642015 3.469849 2.142366 2.702045 19 H 4.595071 3.442331 2.155599 2.788586 4.225661 6 7 8 9 10 6 C 0.000000 7 H 4.880437 0.000000 8 H 2.182100 4.761355 0.000000 9 H 3.440630 2.434341 2.490449 0.000000 10 C 4.236316 1.088208 4.590737 2.655548 0.000000 11 C 3.680058 4.006029 5.297278 4.641020 2.918045 12 H 2.133214 5.611463 4.306049 5.008393 4.661559 13 H 1.088436 5.939528 2.462059 4.307061 5.322971 14 H 4.614692 3.719601 6.007378 4.922050 2.682840 15 O 4.821502 3.612976 5.856792 4.670896 2.809188 16 O 6.439034 2.850755 6.731799 4.720629 2.839469 17 S 5.125163 2.620124 5.622275 3.950120 2.200000 18 H 4.042883 5.084840 5.922304 5.590978 3.996742 19 H 4.922453 1.801163 5.549650 3.706043 1.091500 11 12 13 14 15 11 C 0.000000 12 H 2.647086 0.000000 13 H 4.578727 2.495844 0.000000 14 H 1.083243 3.727360 5.573593 0.000000 15 O 2.452054 4.400391 5.763641 2.234493 0.000000 16 O 4.468348 6.591345 7.473650 3.853897 2.586131 17 S 3.372372 5.252226 6.133710 3.034777 1.442076 18 H 1.082855 2.446044 4.764559 1.802009 3.027001 19 H 2.725380 4.931151 6.003501 2.126619 2.806803 16 17 18 19 16 O 0.000000 17 S 1.430717 0.000000 18 H 5.305877 4.198331 0.000000 19 H 2.824238 2.458709 3.755078 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 -2.602039 -1.336693 -0.379828 2 6 0 -1.390671 -1.569278 0.173641 3 6 0 -0.532517 -0.478618 0.636579 4 6 0 -1.009499 0.897910 0.423980 5 6 0 -2.336698 1.072064 -0.177605 6 6 0 -3.092840 0.019069 -0.555498 7 1 0 1.039217 -1.768083 1.328878 8 1 0 -3.246755 -2.152168 -0.709119 9 1 0 -1.016458 -2.583765 0.311585 10 6 0 0.710316 -0.746993 1.146127 11 6 0 -0.233008 1.975452 0.684160 12 1 0 -2.684621 2.098015 -0.306616 13 1 0 -4.078349 0.146936 -0.999473 14 1 0 0.731371 1.935599 1.175892 15 8 0 1.591190 1.148716 -0.730541 16 8 0 3.287810 -0.678039 -0.043141 17 16 0 2.027079 -0.211640 -0.533020 18 1 0 -0.523398 2.984393 0.419042 19 1 0 1.235461 -0.037576 1.788250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0003410 0.6729100 0.5722334 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 335.3806797724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000288 0.000000 0.000115 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) = -0.198545421472E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9999 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 0.000049494 -0.000009482 0.000021767 2 6 -0.000078834 -0.000048200 -0.000057243 3 6 0.000049069 0.000134525 -0.000015361 4 6 -0.000045002 -0.000097980 -0.000018184 5 6 -0.000100393 -0.000016461 -0.000026748 6 6 0.000068336 0.000034097 0.000032115 7 1 0.000058280 -0.000062335 -0.000023767 8 1 0.000010895 0.000011139 0.000003929 9 1 0.000002900 0.000018618 -0.000015551 10 6 -0.009498782 -0.005457618 0.013262420 11 6 -0.000524038 0.000275468 0.000791416 12 1 0.000003989 -0.000014507 -0.000012519 13 1 0.000005447 -0.000000993 0.000011730 14 1 -0.000036363 0.000004744 -0.000031054 15 8 0.000672300 -0.000345791 -0.000765405 16 8 0.000021337 -0.000048112 0.000040342 17 16 0.009412486 0.005669486 -0.013173288 18 1 -0.000039275 0.000048997 -0.000019085 19 1 -0.000031846 -0.000095594 -0.000005515 ------------------------------------------------------------------- Cartesian Forces: Max 0.013262420 RMS 0.003223836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015884244 RMS 0.001647888 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -2.86D-06 DEPred=-1.96D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 2.6645D+00 4.2868D-02 Trust test= 1.46D+00 RLast= 1.43D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01180 0.01496 0.01850 0.02000 Eigenvalues --- 0.02081 0.02108 0.02117 0.02127 0.02139 Eigenvalues --- 0.02297 0.03034 0.03763 0.04793 0.05167 Eigenvalues --- 0.06800 0.08249 0.08513 0.09308 0.10137 Eigenvalues --- 0.11973 0.13282 0.15926 0.16004 0.16014 Eigenvalues --- 0.16227 0.16592 0.21900 0.22088 0.22981 Eigenvalues --- 0.24458 0.31205 0.32608 0.32800 0.33765 Eigenvalues --- 0.34901 0.34931 0.35004 0.35124 0.37359 Eigenvalues --- 0.42166 0.42481 0.44440 0.48081 0.53990 Eigenvalues --- 0.57784 0.61943 0.70031 0.887811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.90126190D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25531 -0.18403 -0.17606 0.11291 -0.00814 Iteration 1 RMS(Cart)= 0.00105470 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55486 -0.00007 -0.00009 -0.00005 -0.00015 2.55472 R2 2.74488 -0.00001 -0.00004 0.00008 0.00004 2.74492 R3 2.06066 -0.00002 -0.00004 -0.00001 -0.00004 2.06062 R4 2.76461 0.00004 0.00001 0.00021 0.00021 2.76483 R5 2.05993 -0.00002 0.00004 -0.00004 0.00000 2.05993 R6 2.78216 0.00001 -0.00016 0.00003 -0.00013 2.78203 R7 2.58851 -0.00016 0.00009 -0.00015 -0.00005 2.58846 R8 2.77326 0.00003 0.00002 0.00011 0.00012 2.77339 R9 2.55758 0.00033 0.00011 -0.00003 0.00008 2.55766 R10 2.55173 -0.00009 0.00000 -0.00024 -0.00023 2.55149 R11 2.06168 -0.00002 0.00001 -0.00005 -0.00004 2.06164 R12 2.05685 -0.00001 -0.00001 -0.00001 -0.00002 2.05683 R13 2.05642 0.00007 0.00014 0.00013 0.00027 2.05669 R14 4.15740 0.01588 0.00000 0.00000 0.00000 4.15740 R15 2.06264 -0.00007 -0.00021 -0.00013 -0.00033 2.06230 R16 2.04703 -0.00004 -0.00028 -0.00003 -0.00031 2.04672 R17 4.63371 0.00210 0.00000 0.00000 0.00000 4.63371 R18 2.04630 0.00006 0.00024 0.00002 0.00027 2.04657 R19 2.72513 -0.00012 -0.00017 -0.00009 -0.00026 2.72487 R20 2.70366 0.00005 0.00006 -0.00001 0.00006 2.70372 A1 2.10928 0.00001 -0.00005 0.00005 0.00001 2.10929 A2 2.12318 -0.00001 -0.00002 0.00003 0.00001 2.12319 A3 2.05072 -0.00001 0.00007 -0.00008 -0.00001 2.05071 A4 2.12571 -0.00003 0.00006 -0.00009 -0.00004 2.12567 A5 2.11706 0.00001 -0.00006 0.00007 0.00002 2.11708 A6 2.04026 0.00002 0.00000 0.00002 0.00002 2.04028 A7 2.05026 0.00002 -0.00001 -0.00005 -0.00006 2.05020 A8 2.09887 0.00016 -0.00017 -0.00006 -0.00023 2.09864 A9 2.13041 -0.00016 0.00019 0.00008 0.00027 2.13068 A10 2.05234 -0.00005 -0.00002 0.00002 0.00001 2.05235 A11 2.13029 0.00032 0.00004 -0.00013 -0.00009 2.13020 A12 2.09807 -0.00027 -0.00003 0.00009 0.00006 2.09813 A13 2.12775 0.00000 0.00000 -0.00003 -0.00003 2.12771 A14 2.03585 0.00000 -0.00006 0.00004 -0.00002 2.03584 A15 2.11958 -0.00001 0.00006 -0.00001 0.00005 2.11964 A16 2.09995 0.00003 0.00000 0.00005 0.00005 2.10001 A17 2.05435 -0.00001 0.00002 -0.00002 -0.00001 2.05434 A18 2.12888 -0.00002 -0.00002 -0.00003 -0.00005 2.12883 A19 2.11828 0.00014 -0.00004 0.00009 0.00005 2.11833 A20 1.78386 -0.00091 -0.00061 -0.00034 -0.00094 1.78292 A21 2.12708 0.00008 0.00037 0.00037 0.00074 2.12782 A22 1.74732 0.00081 -0.00002 -0.00052 -0.00054 1.74679 A23 1.94513 -0.00008 -0.00036 -0.00014 -0.00050 1.94463 A24 1.57369 -0.00011 0.00078 0.00016 0.00095 1.57463 A25 2.17578 0.00011 0.00043 -0.00003 0.00040 2.17618 A26 1.61829 0.00121 0.00004 0.00036 0.00041 1.61870 A27 2.14230 -0.00011 -0.00054 -0.00006 -0.00059 2.14171 A28 1.14525 0.00020 -0.00001 -0.00088 -0.00089 1.14436 A29 1.96510 0.00000 0.00010 0.00009 0.00019 1.96529 A30 1.95239 -0.00126 0.00060 -0.00002 0.00059 1.95297 A31 2.05319 0.00107 -0.00073 -0.00007 -0.00080 2.05239 A32 1.72458 -0.00177 0.00089 0.00003 0.00093 1.72551 A33 1.75865 0.00061 -0.00029 -0.00037 -0.00066 1.75799 A34 2.24052 0.00034 0.00013 0.00016 0.00030 2.24082 D1 0.01641 -0.00002 -0.00040 0.00031 -0.00009 0.01632 D2 3.13842 -0.00020 -0.00042 0.00015 -0.00027 3.13815 D3 -3.12377 0.00010 -0.00042 0.00043 0.00001 -3.12376 D4 -0.00177 -0.00009 -0.00045 0.00027 -0.00017 -0.00194 D5 0.01067 0.00016 0.00011 0.00056 0.00067 0.01134 D6 -3.13344 0.00008 0.00043 0.00008 0.00051 -3.13294 D7 -3.13228 0.00005 0.00014 0.00044 0.00058 -3.13170 D8 0.00679 -0.00003 0.00045 -0.00004 0.00041 0.00721 D9 -0.04655 -0.00028 0.00011 -0.00112 -0.00102 -0.04756 D10 -3.09829 -0.00041 0.00001 -0.00079 -0.00079 -3.09908 D11 3.11381 -0.00011 0.00013 -0.00097 -0.00084 3.11297 D12 0.06207 -0.00023 0.00003 -0.00064 -0.00061 0.06146 D13 0.04959 0.00044 0.00043 0.00109 0.00152 0.05112 D14 -3.01649 0.00043 0.00048 0.00143 0.00191 -3.01458 D15 3.09960 0.00058 0.00051 0.00075 0.00126 3.10086 D16 0.03352 0.00057 0.00056 0.00109 0.00165 0.03517 D17 -0.12916 0.00046 0.00056 -0.00022 0.00034 -0.12882 D18 1.79103 0.00088 0.00008 -0.00107 -0.00099 1.79004 D19 -2.78291 0.00016 0.00075 -0.00098 -0.00023 -2.78314 D20 3.10651 0.00032 0.00047 0.00014 0.00060 3.10711 D21 -1.25648 0.00074 -0.00002 -0.00072 -0.00073 -1.25722 D22 0.45276 0.00002 0.00065 -0.00063 0.00003 0.45279 D23 -0.02542 -0.00032 -0.00072 -0.00030 -0.00102 -0.02644 D24 3.11730 -0.00014 -0.00075 -0.00007 -0.00081 3.11649 D25 3.04212 -0.00028 -0.00077 -0.00064 -0.00141 3.04071 D26 -0.09834 -0.00011 -0.00079 -0.00041 -0.00120 -0.09954 D27 -0.14028 0.00012 0.00021 0.00009 0.00030 -0.13998 D28 0.94168 0.00126 0.00010 -0.00073 -0.00063 0.94104 D29 3.00610 0.00055 0.00069 -0.00051 0.00017 3.00627 D30 3.07876 0.00010 0.00026 0.00044 0.00070 3.07945 D31 -2.12247 0.00124 0.00015 -0.00038 -0.00023 -2.12270 D32 -0.05805 0.00054 0.00074 -0.00016 0.00057 -0.05748 D33 -0.00536 0.00002 0.00046 -0.00055 -0.00009 -0.00545 D34 3.13886 0.00010 0.00013 -0.00005 0.00008 3.13895 D35 3.13504 -0.00017 0.00048 -0.00079 -0.00030 3.13474 D36 -0.00392 -0.00008 0.00016 -0.00029 -0.00013 -0.00405 D37 0.97448 0.00001 -0.00032 0.00055 0.00022 0.97471 D38 -3.00518 -0.00009 0.00006 0.00060 0.00066 -3.00452 D39 -3.11968 0.00014 -0.00060 0.00032 -0.00028 -3.11997 D40 -0.81616 0.00003 -0.00021 0.00037 0.00015 -0.81601 D41 -1.16779 0.00009 -0.00082 0.00017 -0.00065 -1.16844 D42 1.13573 -0.00001 -0.00044 0.00022 -0.00021 1.13552 D43 -0.86597 0.00042 -0.00026 0.00070 0.00044 -0.86553 D44 1.35284 -0.00016 0.00020 0.00072 0.00092 1.35377 D45 -3.08345 0.00035 0.00010 0.00058 0.00068 -3.08277 D46 -0.04254 -0.00012 0.00026 -0.00061 -0.00036 -0.04290 D47 -1.98567 0.00051 -0.00023 -0.00021 -0.00044 -1.98611 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003577 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-4.181208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949244 -1.044441 -0.363784 2 6 0 -1.735433 -1.522655 -0.009384 3 6 0 -0.699982 -0.656007 0.553975 4 6 0 -1.004030 0.779978 0.667274 5 6 0 -2.344736 1.224417 0.268691 6 6 0 -3.266827 0.365193 -0.215561 7 1 0 0.738935 -2.231646 0.798413 8 1 0 -3.724921 -1.695457 -0.768190 9 1 0 -1.490420 -2.579611 -0.114534 10 6 0 0.535775 -1.163966 0.855808 11 6 0 -0.068520 1.685191 1.037751 12 1 0 -2.561436 2.287662 0.381693 13 1 0 -4.262230 0.693246 -0.509201 14 1 0 0.922454 1.435727 1.396629 15 8 0 1.491719 0.963984 -0.710987 16 8 0 2.979691 -1.147751 -0.588356 17 16 0 1.754953 -0.448715 -0.830021 18 1 0 -0.243507 2.753525 1.007362 19 1 0 1.207828 -0.667579 1.557901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351898 0.000000 3 C 2.460151 1.463083 0.000000 4 C 2.859273 2.508971 1.472187 0.000000 5 C 2.431701 2.827540 2.514477 1.467612 0.000000 6 C 1.452548 2.439600 2.867704 2.464081 1.350192 7 H 4.045099 2.697721 2.147760 3.482098 4.661974 8 H 1.090431 2.136284 3.461045 3.948618 3.392005 9 H 2.132380 1.090066 2.184479 3.483481 3.917569 10 C 3.694192 2.456746 1.369752 2.487059 3.787667 11 C 4.208772 3.763690 2.472648 1.353456 2.446410 12 H 3.436428 3.918385 3.487101 2.186362 1.090971 13 H 2.182804 3.397755 3.954799 3.465181 2.136361 14 H 4.923447 4.218206 2.778078 2.161784 3.462864 15 O 4.886356 4.134021 3.004672 2.856961 3.968120 16 O 5.934087 4.765308 3.884164 4.600303 5.891624 17 S 4.764635 3.742938 2.825797 3.370990 4.562236 18 H 4.860617 4.641695 3.469702 2.142181 2.701660 19 H 4.595231 3.442430 2.155862 2.789437 4.226396 6 7 8 9 10 6 C 0.000000 7 H 4.880353 0.000000 8 H 2.182092 4.761067 0.000000 9 H 3.440596 2.434046 2.490379 0.000000 10 C 4.236265 1.088351 4.590575 2.655388 0.000000 11 C 3.679994 4.006354 5.297119 4.640915 2.918213 12 H 2.133115 5.611617 4.305945 5.008359 4.661677 13 H 1.088425 5.939403 2.462048 4.307005 5.322907 14 H 4.614681 3.720371 6.007399 4.922247 2.683358 15 O 4.821593 3.613450 5.855700 4.669687 2.810133 16 O 6.437932 2.849376 6.729350 4.717693 2.838767 17 S 5.124284 2.619720 5.620250 3.947796 2.200000 18 H 4.042294 5.085349 5.921677 5.590687 3.997121 19 H 4.922837 1.800829 5.549707 3.705867 1.091324 11 12 13 14 15 11 C 0.000000 12 H 2.647265 0.000000 13 H 4.578669 2.495707 0.000000 14 H 1.083077 3.727382 5.573546 0.000000 15 O 2.452054 4.401605 5.763848 2.233527 0.000000 16 O 4.467815 6.591444 7.472681 3.853147 2.586218 17 S 3.371526 5.252354 6.132985 3.033504 1.441937 18 H 1.082996 2.445666 4.763911 1.802106 3.027571 19 H 2.726747 4.931964 6.003856 2.128695 2.808993 16 17 18 19 16 O 0.000000 17 S 1.430746 0.000000 18 H 5.306154 4.198114 0.000000 19 H 2.824266 2.459556 3.756783 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 -2.600851 -1.337159 -0.380334 2 6 0 -1.389417 -1.569274 0.173001 3 6 0 -0.532076 -0.478229 0.636893 4 6 0 -1.009557 0.898027 0.424134 5 6 0 -2.337222 1.071621 -0.176746 6 6 0 -3.092706 0.018391 -0.554857 7 1 0 1.039805 -1.767611 1.329393 8 1 0 -3.244934 -2.152827 -0.710309 9 1 0 -1.014518 -2.583590 0.310317 10 6 0 0.710491 -0.746418 1.147112 11 6 0 -0.232949 1.975824 0.683124 12 1 0 -2.685812 2.097396 -0.305152 13 1 0 -4.078471 0.145852 -0.998356 14 1 0 0.731912 1.936723 1.173605 15 8 0 1.591166 1.148827 -0.731532 16 8 0 3.286896 -0.678411 -0.042892 17 16 0 2.026375 -0.211429 -0.532839 18 1 0 -0.524394 2.984535 0.417714 19 1 0 1.235630 -0.037639 1.789646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000172 0.6731527 0.5724089 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 335.3907778310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 -0.000023 -0.000071 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) = -0.198602655519E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 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 -0.000013002 0.000009783 0.000017693 2 6 0.000007182 -0.000044627 -0.000002414 3 6 0.000013326 0.000049937 -0.000026165 4 6 0.000002257 -0.000045150 -0.000005612 5 6 0.000032725 0.000048461 0.000034553 6 6 -0.000019051 -0.000035094 -0.000028764 7 1 0.000023117 -0.000019286 -0.000007469 8 1 -0.000001800 0.000004938 -0.000002365 9 1 0.000010184 0.000020464 -0.000017936 10 6 -0.009514092 -0.005542572 0.013194915 11 6 -0.000691926 0.000344753 0.000757407 12 1 0.000003244 -0.000001655 -0.000002884 13 1 -0.000009835 -0.000005130 0.000007213 14 1 0.000009234 -0.000012781 0.000005431 15 8 0.000648793 -0.000277650 -0.000745984 16 8 0.000001883 -0.000021150 0.000029581 17 16 0.009511117 0.005548929 -0.013214806 18 1 0.000002178 0.000003024 -0.000009512 19 1 -0.000015534 -0.000025194 0.000017117 ------------------------------------------------------------------- Cartesian Forces: Max 0.013214806 RMS 0.003226732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015920740 RMS 0.001651566 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -5.72D-07 DEPred=-4.18D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 5.78D-03 DXMaxT set to 1.58D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00278 0.00971 0.01490 0.01840 0.02039 Eigenvalues --- 0.02059 0.02110 0.02114 0.02129 0.02141 Eigenvalues --- 0.02336 0.03022 0.03797 0.04657 0.05181 Eigenvalues --- 0.05680 0.08067 0.08733 0.09290 0.10313 Eigenvalues --- 0.11992 0.13253 0.15758 0.16003 0.16008 Eigenvalues --- 0.16166 0.16445 0.21944 0.22126 0.22456 Eigenvalues --- 0.24475 0.31293 0.32728 0.32854 0.33503 Eigenvalues --- 0.34900 0.34934 0.35043 0.35098 0.37390 Eigenvalues --- 0.42159 0.42504 0.44416 0.48700 0.55838 Eigenvalues --- 0.58822 0.62750 0.70213 0.885781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.76702011D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33268 -0.26264 -0.18023 0.11700 -0.00682 Iteration 1 RMS(Cart)= 0.00073883 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55472 0.00001 0.00006 -0.00006 0.00000 2.55472 R2 2.74492 -0.00001 0.00002 -0.00004 -0.00001 2.74490 R3 2.06062 0.00000 -0.00001 -0.00001 -0.00001 2.06060 R4 2.76483 0.00000 0.00011 -0.00004 0.00007 2.76489 R5 2.05993 -0.00002 0.00001 -0.00006 -0.00005 2.05987 R6 2.78203 0.00005 -0.00009 -0.00004 -0.00013 2.78190 R7 2.58846 -0.00017 -0.00004 0.00004 0.00001 2.58847 R8 2.77339 0.00000 0.00005 -0.00006 -0.00001 2.77338 R9 2.55766 0.00028 0.00002 0.00002 0.00004 2.55770 R10 2.55149 0.00005 0.00000 0.00008 0.00008 2.55158 R11 2.06164 0.00000 -0.00001 -0.00001 -0.00002 2.06162 R12 2.05683 0.00001 0.00000 0.00001 0.00002 2.05684 R13 2.05669 0.00002 0.00015 0.00002 0.00017 2.05685 R14 4.15740 0.01592 0.00000 0.00000 0.00000 4.15740 R15 2.06230 -0.00001 -0.00016 0.00003 -0.00014 2.06217 R16 2.04672 0.00001 -0.00014 0.00009 -0.00005 2.04667 R17 4.63371 0.00212 0.00000 0.00000 0.00000 4.63371 R18 2.04657 0.00000 0.00013 -0.00003 0.00010 2.04666 R19 2.72487 -0.00003 -0.00008 0.00011 0.00003 2.72489 R20 2.70372 0.00002 0.00004 0.00002 0.00005 2.70377 A1 2.10929 0.00000 -0.00001 0.00003 0.00002 2.10931 A2 2.12319 0.00000 0.00002 -0.00001 0.00002 2.12320 A3 2.05071 -0.00001 -0.00002 -0.00002 -0.00004 2.05067 A4 2.12567 -0.00002 -0.00003 -0.00004 -0.00007 2.12560 A5 2.11708 0.00001 0.00003 0.00004 0.00007 2.11715 A6 2.04028 0.00001 0.00000 0.00001 0.00000 2.04028 A7 2.05020 0.00003 0.00000 0.00002 0.00002 2.05022 A8 2.09864 0.00017 -0.00013 0.00002 -0.00011 2.09852 A9 2.13068 -0.00019 0.00014 -0.00003 0.00011 2.13079 A10 2.05235 -0.00004 0.00003 0.00002 0.00005 2.05240 A11 2.13020 0.00034 -0.00001 0.00001 0.00000 2.13020 A12 2.09813 -0.00030 -0.00003 -0.00002 -0.00005 2.09808 A13 2.12771 0.00000 -0.00002 -0.00006 -0.00008 2.12763 A14 2.03584 0.00000 -0.00002 0.00004 0.00002 2.03586 A15 2.11964 0.00000 0.00004 0.00002 0.00006 2.11970 A16 2.10001 0.00001 0.00002 0.00000 0.00002 2.10003 A17 2.05434 -0.00001 -0.00001 -0.00003 -0.00004 2.05431 A18 2.12883 0.00000 -0.00001 0.00003 0.00002 2.12885 A19 2.11833 0.00012 0.00000 0.00006 0.00006 2.11839 A20 1.78292 -0.00085 -0.00038 -0.00007 -0.00045 1.78248 A21 2.12782 0.00005 0.00032 -0.00006 0.00026 2.12808 A22 1.74679 0.00080 -0.00029 -0.00009 -0.00037 1.74641 A23 1.94463 -0.00005 -0.00024 -0.00006 -0.00029 1.94433 A24 1.57463 -0.00014 0.00052 0.00029 0.00081 1.57545 A25 2.17618 0.00010 0.00012 -0.00007 0.00005 2.17623 A26 1.61870 0.00122 -0.00007 0.00017 0.00010 1.61880 A27 2.14171 -0.00008 -0.00027 0.00010 -0.00017 2.14154 A28 1.14436 0.00019 -0.00008 -0.00012 -0.00020 1.14417 A29 1.96529 -0.00001 0.00015 -0.00003 0.00012 1.96541 A30 1.95297 -0.00126 0.00020 -0.00006 0.00015 1.95312 A31 2.05239 0.00110 -0.00009 -0.00011 -0.00020 2.05220 A32 1.72551 -0.00182 0.00015 0.00008 0.00024 1.72574 A33 1.75799 0.00065 -0.00021 -0.00027 -0.00048 1.75751 A34 2.24082 0.00033 0.00013 -0.00005 0.00009 2.24090 D1 0.01632 -0.00002 0.00007 0.00027 0.00035 0.01667 D2 3.13815 -0.00019 -0.00004 0.00045 0.00041 3.13855 D3 -3.12376 0.00009 0.00014 -0.00004 0.00011 -3.12365 D4 -0.00194 -0.00008 0.00003 0.00014 0.00017 -0.00177 D5 0.01134 0.00015 0.00024 0.00002 0.00026 0.01160 D6 -3.13294 0.00007 0.00017 0.00013 0.00030 -3.13263 D7 -3.13170 0.00004 0.00017 0.00032 0.00049 -3.13121 D8 0.00721 -0.00003 0.00011 0.00043 0.00053 0.00774 D9 -0.04756 -0.00027 -0.00038 -0.00056 -0.00095 -0.04851 D10 -3.09908 -0.00040 -0.00038 -0.00076 -0.00114 -3.10022 D11 3.11297 -0.00010 -0.00028 -0.00073 -0.00101 3.11197 D12 0.06146 -0.00023 -0.00027 -0.00092 -0.00120 0.06026 D13 0.05112 0.00042 0.00039 0.00056 0.00095 0.05207 D14 -3.01458 0.00041 0.00050 0.00051 0.00101 -3.01356 D15 3.10086 0.00057 0.00037 0.00076 0.00113 3.10200 D16 0.03517 0.00056 0.00049 0.00071 0.00120 0.03637 D17 -0.12882 0.00044 0.00029 -0.00001 0.00027 -0.12854 D18 1.79004 0.00088 -0.00035 -0.00014 -0.00049 1.78954 D19 -2.78314 0.00016 0.00013 0.00015 0.00028 -2.78286 D20 3.10711 0.00029 0.00030 -0.00022 0.00008 3.10719 D21 -1.25722 0.00074 -0.00034 -0.00035 -0.00069 -1.25791 D22 0.45279 0.00002 0.00014 -0.00006 0.00009 0.45287 D23 -0.02644 -0.00031 -0.00010 -0.00030 -0.00040 -0.02684 D24 3.11649 -0.00014 -0.00008 -0.00029 -0.00037 3.11612 D25 3.04071 -0.00027 -0.00021 -0.00025 -0.00046 3.04025 D26 -0.09954 -0.00010 -0.00019 -0.00024 -0.00043 -0.09997 D27 -0.13998 0.00011 0.00004 -0.00040 -0.00035 -0.14034 D28 0.94104 0.00125 -0.00014 -0.00039 -0.00054 0.94051 D29 3.00627 0.00055 -0.00005 -0.00029 -0.00034 3.00593 D30 3.07945 0.00008 0.00016 -0.00045 -0.00029 3.07916 D31 -2.12270 0.00122 -0.00003 -0.00045 -0.00048 -2.12318 D32 -0.05748 0.00053 0.00006 -0.00034 -0.00028 -0.05776 D33 -0.00545 0.00002 -0.00022 0.00000 -0.00022 -0.00567 D34 3.13895 0.00010 -0.00015 -0.00011 -0.00026 3.13868 D35 3.13474 -0.00016 -0.00024 -0.00001 -0.00025 3.13449 D36 -0.00405 -0.00008 -0.00018 -0.00012 -0.00030 -0.00435 D37 0.97471 0.00001 0.00002 -0.00012 -0.00011 0.97460 D38 -3.00452 -0.00011 0.00015 -0.00025 -0.00010 -3.00462 D39 -3.11997 0.00014 -0.00023 -0.00012 -0.00035 -3.12032 D40 -0.81601 0.00002 -0.00010 -0.00024 -0.00035 -0.81636 D41 -1.16844 0.00012 -0.00039 -0.00013 -0.00052 -1.16897 D42 1.13552 0.00000 -0.00027 -0.00025 -0.00052 1.13500 D43 -0.86553 0.00043 0.00001 -0.00007 -0.00006 -0.86559 D44 1.35377 -0.00017 0.00020 -0.00020 0.00000 1.35376 D45 -3.08277 0.00033 0.00028 -0.00026 0.00002 -3.08275 D46 -0.04290 -0.00010 -0.00004 0.00020 0.00016 -0.04274 D47 -1.98611 0.00052 0.00004 0.00051 0.00055 -1.98556 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003192 0.001800 NO RMS Displacement 0.000739 0.001200 YES Predicted change in Energy=-1.349807D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.949059 -1.044356 -0.363992 2 6 0 -1.735034 -1.522435 -0.010140 3 6 0 -0.699864 -0.655785 0.553819 4 6 0 -1.004005 0.780102 0.667185 5 6 0 -2.344931 1.224441 0.269240 6 6 0 -3.267005 0.365103 -0.214966 7 1 0 0.738882 -2.231659 0.798746 8 1 0 -3.724595 -1.695308 -0.768751 9 1 0 -1.489576 -2.579165 -0.116223 10 6 0 0.535673 -1.163908 0.856301 11 6 0 -0.068385 1.685460 1.037104 12 1 0 -2.561781 2.287602 0.382634 13 1 0 -4.262685 0.692941 -0.507936 14 1 0 0.922691 1.436183 1.395752 15 8 0 1.491679 0.963612 -0.711525 16 8 0 2.979362 -1.148344 -0.587267 17 16 0 1.754828 -0.449184 -0.829768 18 1 0 -0.243578 2.753801 1.006385 19 1 0 1.207453 -0.668007 1.558885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351897 0.000000 3 C 2.460131 1.463117 0.000000 4 C 2.859232 2.508954 1.472116 0.000000 5 C 2.431747 2.827605 2.514454 1.467609 0.000000 6 C 1.452541 2.439608 2.867658 2.464058 1.350236 7 H 4.045065 2.697695 2.147873 3.482193 4.662070 8 H 1.090424 2.136288 3.461041 3.948567 3.392025 9 H 2.132398 1.090038 2.184489 3.483415 3.917605 10 C 3.694153 2.456700 1.369757 2.487077 3.787707 11 C 4.208711 3.763646 2.472601 1.353476 2.446388 12 H 3.436477 3.918438 3.487057 2.186364 1.090960 13 H 2.182781 3.397750 3.954755 3.465184 2.136417 14 H 4.923436 4.218229 2.778104 2.161807 3.462833 15 O 4.885987 4.133285 3.004397 2.857089 3.968564 16 O 5.933535 4.764300 3.883477 4.599974 5.891672 17 S 4.764214 3.742031 2.825333 3.370931 4.562550 18 H 4.860408 4.641547 3.469624 2.142147 2.701483 19 H 4.595181 3.442400 2.155959 2.789749 4.226579 6 7 8 9 10 6 C 0.000000 7 H 4.880360 0.000000 8 H 2.182055 4.761023 0.000000 9 H 3.440599 2.433916 2.490443 0.000000 10 C 4.236254 1.088439 4.590540 2.655256 0.000000 11 C 3.679972 4.006534 5.297035 4.640794 2.918300 12 H 2.133182 5.611706 4.305972 5.008383 4.661706 13 H 1.088433 5.939392 2.461971 4.307001 5.322901 14 H 4.614670 3.720655 6.007377 4.922207 2.683517 15 O 4.821810 3.613500 5.855138 4.668354 2.810404 16 O 6.437875 2.848571 6.728681 4.715987 2.838265 17 S 5.124437 2.619432 5.619664 3.946153 2.200000 18 H 4.042114 5.085583 5.921416 5.590464 3.997275 19 H 4.922869 1.800660 5.549624 3.705735 1.091251 11 12 13 14 15 11 C 0.000000 12 H 2.647250 0.000000 13 H 4.578690 2.495823 0.000000 14 H 1.083050 3.727313 5.573559 0.000000 15 O 2.452054 4.402348 5.764323 2.233313 0.000000 16 O 4.467413 6.591714 7.472875 3.852537 2.586309 17 S 3.371353 5.252906 6.133391 3.033150 1.441950 18 H 1.083047 2.445500 4.763773 1.802195 3.027724 19 H 2.727421 4.932171 6.003860 2.129629 2.810290 16 17 18 19 16 O 0.000000 17 S 1.430774 0.000000 18 H 5.306016 4.198119 0.000000 19 H 2.824243 2.460318 3.757595 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 -2.600448 -1.337428 -0.380364 2 6 0 -1.388668 -1.569281 0.172320 3 6 0 -0.531806 -0.478009 0.636673 4 6 0 -1.009617 0.898071 0.424007 5 6 0 -2.337644 1.071434 -0.176133 6 6 0 -3.092969 0.017976 -0.554085 7 1 0 1.040147 -1.767282 1.329563 8 1 0 -3.244256 -2.153193 -0.710610 9 1 0 -1.013070 -2.583434 0.308708 10 6 0 0.710577 -0.746052 1.147430 11 6 0 -0.233003 1.976046 0.682341 12 1 0 -2.686597 2.097124 -0.304142 13 1 0 -4.079121 0.145150 -0.996824 14 1 0 0.732013 1.937262 1.172481 15 8 0 1.591004 1.148690 -0.732243 16 8 0 3.286644 -0.678201 -0.042117 17 16 0 2.026286 -0.211445 -0.532780 18 1 0 -0.524802 2.984621 0.416596 19 1 0 1.235389 -0.037590 1.790456 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0001527 0.6732116 0.5724432 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 335.3943132476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000013 -0.000049 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) = -0.198621823984E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9999 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 -0.000005576 0.000011181 0.000002596 2 6 0.000014705 -0.000012772 -0.000000771 3 6 0.000007104 -0.000013347 -0.000001737 4 6 0.000014057 0.000000965 -0.000001449 5 6 -0.000001002 0.000000645 0.000004979 6 6 0.000001346 0.000004142 0.000001251 7 1 0.000001459 0.000011470 -0.000001359 8 1 -0.000004946 -0.000001191 -0.000000015 9 1 0.000005522 0.000007860 -0.000010123 10 6 -0.009520230 -0.005589473 0.013157247 11 6 -0.000721916 0.000358334 0.000752667 12 1 -0.000002336 -0.000002996 -0.000001426 13 1 -0.000001696 -0.000001231 0.000003890 14 1 0.000019089 -0.000010577 0.000003568 15 8 0.000653265 -0.000294754 -0.000741800 16 8 -0.000006687 -0.000003229 0.000018914 17 16 0.009534730 0.005541204 -0.013196466 18 1 0.000014291 -0.000016461 0.000000868 19 1 -0.000001179 0.000010230 0.000009165 ------------------------------------------------------------------- Cartesian Forces: Max 0.013196466 RMS 0.003225545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015921935 RMS 0.001651661 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.92D-07 DEPred=-1.35D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 4.00D-03 DXMaxT set to 1.58D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.00686 0.01333 0.01773 0.01906 Eigenvalues --- 0.02070 0.02110 0.02116 0.02130 0.02157 Eigenvalues --- 0.02281 0.03128 0.03819 0.04741 0.05082 Eigenvalues --- 0.06081 0.07886 0.08679 0.09409 0.10270 Eigenvalues --- 0.12049 0.13207 0.15617 0.16003 0.16009 Eigenvalues --- 0.16182 0.16399 0.21991 0.22212 0.22568 Eigenvalues --- 0.24477 0.31928 0.32674 0.32881 0.34071 Eigenvalues --- 0.34893 0.34964 0.35010 0.35118 0.37619 Eigenvalues --- 0.42261 0.42693 0.44561 0.49110 0.56674 Eigenvalues --- 0.59612 0.62498 0.70221 0.886881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.73433289D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79704 -0.84499 -0.06576 0.16305 -0.04934 Iteration 1 RMS(Cart)= 0.00075887 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55472 0.00001 -0.00006 0.00009 0.00003 2.55474 R2 2.74490 0.00000 -0.00003 0.00003 0.00000 2.74491 R3 2.06060 0.00000 -0.00001 0.00002 0.00001 2.06061 R4 2.76489 -0.00001 0.00002 0.00002 0.00004 2.76493 R5 2.05987 -0.00001 -0.00006 0.00002 -0.00004 2.05983 R6 2.78190 0.00008 -0.00007 0.00005 -0.00001 2.78188 R7 2.58847 -0.00018 0.00001 -0.00004 -0.00002 2.58844 R8 2.77338 0.00000 -0.00002 0.00002 0.00000 2.77338 R9 2.55770 0.00027 0.00004 -0.00003 0.00001 2.55771 R10 2.55158 0.00000 0.00002 -0.00004 -0.00003 2.55155 R11 2.06162 0.00000 -0.00002 0.00000 -0.00003 2.06159 R12 2.05684 0.00000 0.00001 0.00000 0.00000 2.05684 R13 2.05685 -0.00001 0.00008 -0.00005 0.00003 2.05688 R14 4.15740 0.01592 0.00000 0.00000 0.00000 4.15740 R15 2.06217 0.00001 -0.00004 0.00003 -0.00002 2.06215 R16 2.04667 0.00002 0.00004 0.00003 0.00006 2.04673 R17 4.63371 0.00213 0.00000 0.00000 0.00000 4.63371 R18 2.04666 -0.00002 0.00000 -0.00004 -0.00004 2.04662 R19 2.72489 -0.00004 0.00007 -0.00001 0.00006 2.72495 R20 2.70377 0.00000 0.00002 0.00000 0.00002 2.70379 A1 2.10931 0.00000 0.00004 0.00000 0.00003 2.10934 A2 2.12320 0.00000 0.00000 0.00002 0.00002 2.12322 A3 2.05067 0.00000 -0.00003 -0.00002 -0.00005 2.05062 A4 2.12560 -0.00002 -0.00006 -0.00001 -0.00007 2.12553 A5 2.11715 0.00001 0.00005 0.00002 0.00007 2.11722 A6 2.04028 0.00001 0.00001 -0.00002 0.00000 2.04027 A7 2.05022 0.00003 0.00001 -0.00002 -0.00001 2.05021 A8 2.09852 0.00019 -0.00004 0.00003 -0.00001 2.09852 A9 2.13079 -0.00020 0.00003 -0.00001 0.00002 2.13081 A10 2.05240 -0.00006 0.00003 0.00000 0.00002 2.05242 A11 2.13020 0.00035 0.00000 -0.00001 -0.00001 2.13019 A12 2.09808 -0.00029 -0.00003 0.00002 -0.00001 2.09807 A13 2.12763 0.00002 -0.00006 0.00003 -0.00004 2.12759 A14 2.03586 -0.00001 0.00004 -0.00001 0.00003 2.03589 A15 2.11970 -0.00001 0.00002 -0.00002 0.00001 2.11970 A16 2.10003 0.00001 0.00002 -0.00001 0.00001 2.10004 A17 2.05431 -0.00001 -0.00003 0.00001 -0.00002 2.05429 A18 2.12885 0.00000 0.00001 0.00000 0.00001 2.12886 A19 2.11839 0.00012 0.00006 0.00004 0.00010 2.11849 A20 1.78248 -0.00083 -0.00019 -0.00002 -0.00021 1.78227 A21 2.12808 0.00004 0.00008 -0.00006 0.00002 2.12810 A22 1.74641 0.00081 -0.00025 -0.00003 -0.00028 1.74613 A23 1.94433 -0.00004 -0.00013 0.00004 -0.00009 1.94424 A24 1.57545 -0.00017 0.00042 0.00001 0.00043 1.57587 A25 2.17623 0.00010 -0.00008 -0.00002 -0.00010 2.17613 A26 1.61880 0.00123 -0.00003 0.00004 0.00001 1.61881 A27 2.14154 -0.00008 0.00002 0.00007 0.00009 2.14163 A28 1.14417 0.00018 -0.00002 -0.00026 -0.00028 1.14389 A29 1.96541 -0.00002 0.00006 -0.00005 0.00000 1.96541 A30 1.95312 -0.00126 -0.00002 0.00012 0.00009 1.95321 A31 2.05220 0.00111 0.00008 0.00002 0.00010 2.05229 A32 1.72574 -0.00183 -0.00008 -0.00002 -0.00009 1.72565 A33 1.75751 0.00067 -0.00027 -0.00014 -0.00041 1.75710 A34 2.24090 0.00032 0.00002 -0.00002 0.00000 2.24091 D1 0.01667 -0.00002 0.00037 0.00001 0.00037 0.01704 D2 3.13855 -0.00020 0.00047 -0.00014 0.00034 3.13889 D3 -3.12365 0.00009 0.00011 0.00024 0.00035 -3.12330 D4 -0.00177 -0.00008 0.00022 0.00010 0.00032 -0.00145 D5 0.01160 0.00015 0.00010 0.00030 0.00040 0.01200 D6 -3.13263 0.00007 0.00007 0.00022 0.00029 -3.13234 D7 -3.13121 0.00004 0.00034 0.00008 0.00042 -3.13079 D8 0.00774 -0.00003 0.00032 -0.00001 0.00031 0.00805 D9 -0.04851 -0.00027 -0.00068 -0.00039 -0.00107 -0.04958 D10 -3.10022 -0.00039 -0.00080 -0.00036 -0.00116 -3.10138 D11 3.11197 -0.00010 -0.00078 -0.00026 -0.00104 3.11093 D12 0.06026 -0.00022 -0.00090 -0.00022 -0.00113 0.05913 D13 0.05207 0.00042 0.00054 0.00048 0.00101 0.05308 D14 -3.01356 0.00040 0.00053 0.00041 0.00095 -3.01262 D15 3.10200 0.00056 0.00066 0.00044 0.00110 3.10310 D16 0.03637 0.00055 0.00065 0.00038 0.00104 0.03740 D17 -0.12854 0.00042 0.00006 -0.00021 -0.00015 -0.12870 D18 1.78954 0.00089 -0.00036 -0.00025 -0.00061 1.78894 D19 -2.78286 0.00015 0.00005 -0.00027 -0.00022 -2.78308 D20 3.10719 0.00029 -0.00007 -0.00018 -0.00024 3.10695 D21 -1.25791 0.00075 -0.00049 -0.00021 -0.00070 -1.25861 D22 0.45287 0.00001 -0.00008 -0.00023 -0.00031 0.45256 D23 -0.02684 -0.00031 -0.00011 -0.00019 -0.00030 -0.02714 D24 3.11612 -0.00014 -0.00005 -0.00033 -0.00038 3.11574 D25 3.04025 -0.00026 -0.00010 -0.00013 -0.00024 3.04002 D26 -0.09997 -0.00010 -0.00004 -0.00027 -0.00032 -0.10028 D27 -0.14034 0.00011 -0.00031 0.00007 -0.00024 -0.14058 D28 0.94051 0.00124 -0.00034 -0.00021 -0.00055 0.93996 D29 3.00593 0.00056 -0.00038 -0.00001 -0.00039 3.00554 D30 3.07916 0.00008 -0.00032 0.00001 -0.00031 3.07885 D31 -2.12318 0.00121 -0.00034 -0.00028 -0.00062 -2.12380 D32 -0.05776 0.00053 -0.00039 -0.00007 -0.00046 -0.05822 D33 -0.00567 0.00002 -0.00022 -0.00020 -0.00042 -0.00609 D34 3.13868 0.00010 -0.00019 -0.00011 -0.00031 3.13837 D35 3.13449 -0.00015 -0.00028 -0.00005 -0.00034 3.13415 D36 -0.00435 -0.00007 -0.00026 0.00003 -0.00023 -0.00457 D37 0.97460 0.00000 -0.00006 -0.00012 -0.00018 0.97442 D38 -3.00462 -0.00012 -0.00017 -0.00021 -0.00038 -3.00499 D39 -3.12032 0.00014 -0.00016 -0.00010 -0.00026 -3.12058 D40 -0.81636 0.00002 -0.00027 -0.00018 -0.00045 -0.81681 D41 -1.16897 0.00013 -0.00023 -0.00006 -0.00029 -1.16926 D42 1.13500 0.00001 -0.00034 -0.00014 -0.00048 1.13452 D43 -0.86559 0.00043 -0.00011 -0.00013 -0.00024 -0.86583 D44 1.35376 -0.00017 -0.00017 -0.00011 -0.00028 1.35349 D45 -3.08275 0.00031 -0.00010 -0.00028 -0.00039 -3.08313 D46 -0.04274 -0.00010 0.00015 0.00019 0.00034 -0.04240 D47 -1.98556 0.00051 0.00058 0.00040 0.00099 -1.98457 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003530 0.001800 NO RMS Displacement 0.000759 0.001200 YES Predicted change in Energy=-6.187292D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948956 -1.044247 -0.364227 2 6 0 -1.734683 -1.522220 -0.011032 3 6 0 -0.699783 -0.655630 0.553567 4 6 0 -1.004014 0.780224 0.667014 5 6 0 -2.345180 1.224436 0.269739 6 6 0 -3.267277 0.365031 -0.214266 7 1 0 0.738856 -2.231569 0.799258 8 1 0 -3.724451 -1.695146 -0.769168 9 1 0 -1.488798 -2.578730 -0.118091 10 6 0 0.535572 -1.163808 0.856646 11 6 0 -0.068304 1.685677 1.036484 12 1 0 -2.562209 2.287504 0.383529 13 1 0 -4.263241 0.692678 -0.506487 14 1 0 0.922889 1.436385 1.394898 15 8 0 1.491589 0.963020 -0.711964 16 8 0 2.979385 -1.148793 -0.585840 17 16 0 1.754976 -0.449819 -0.829555 18 1 0 -0.243387 2.754009 1.005509 19 1 0 1.207086 -0.667908 1.559470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351911 0.000000 3 C 2.460111 1.463136 0.000000 4 C 2.859187 2.508958 1.472109 0.000000 5 C 2.431744 2.827659 2.514466 1.467609 0.000000 6 C 1.452543 2.439644 2.867637 2.464021 1.350223 7 H 4.045169 2.697803 2.147936 3.482238 4.662149 8 H 1.090430 2.136317 3.461045 3.948525 3.392001 9 H 2.132436 1.090016 2.184486 3.483386 3.917636 10 C 3.694152 2.456701 1.369746 2.487076 3.787730 11 C 4.208638 3.763603 2.472589 1.353479 2.446386 12 H 3.436463 3.918478 3.487060 2.186373 1.090946 13 H 2.182771 3.397772 3.954729 3.465159 2.136412 14 H 4.923336 4.218136 2.778027 2.161786 3.462828 15 O 4.885537 4.132378 3.003949 2.857101 3.968989 16 O 5.933403 4.763643 3.883007 4.599807 5.891963 17 S 4.764121 3.741355 2.825106 3.371164 4.563206 18 H 4.860352 4.641492 3.469609 2.142185 2.701570 19 H 4.595098 3.442431 2.155955 2.789719 4.226460 6 7 8 9 10 6 C 0.000000 7 H 4.880437 0.000000 8 H 2.182029 4.761178 0.000000 9 H 3.440635 2.434028 2.490535 0.000000 10 C 4.236256 1.088454 4.590575 2.655220 0.000000 11 C 3.679934 4.006570 5.296956 4.640691 2.918317 12 H 2.133162 5.611763 4.305928 5.008400 4.661721 13 H 1.088435 5.939459 2.461909 4.307029 5.322902 14 H 4.614618 3.720557 6.007282 4.922044 2.683418 15 O 4.822043 3.613280 5.854586 4.666839 2.810320 16 O 6.438208 2.847959 6.728561 4.714676 2.837819 17 S 5.124996 2.619192 5.619484 3.944682 2.200000 18 H 4.042150 5.085600 5.921339 5.590315 3.997277 19 H 4.922706 1.800610 5.549579 3.705839 1.091242 11 12 13 14 15 11 C 0.000000 12 H 2.647283 0.000000 13 H 4.578679 2.495818 0.000000 14 H 1.083084 3.727356 5.573537 0.000000 15 O 2.452054 4.403140 5.764840 2.233016 0.000000 16 O 4.467054 6.592199 7.473484 3.851707 2.586349 17 S 3.371468 5.253817 6.134216 3.032874 1.441982 18 H 1.083026 2.445694 4.763868 1.802209 3.027787 19 H 2.727545 4.932027 6.003654 2.129766 2.810744 16 17 18 19 16 O 0.000000 17 S 1.430784 0.000000 18 H 5.305706 4.198264 0.000000 19 H 2.823943 2.460729 3.757694 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 -2.600182 -1.337688 -0.380309 2 6 0 -1.387990 -1.569291 0.171610 3 6 0 -0.531587 -0.477816 0.636392 4 6 0 -1.009744 0.898141 0.423759 5 6 0 -2.338170 1.071216 -0.175578 6 6 0 -3.093404 0.017575 -0.553156 7 1 0 1.040474 -1.766708 1.329940 8 1 0 -3.243840 -2.153561 -0.710602 9 1 0 -1.011701 -2.583289 0.307070 10 6 0 0.710659 -0.745579 1.147598 11 6 0 -0.233147 1.976282 0.681473 12 1 0 -2.687519 2.096800 -0.303233 13 1 0 -4.079975 0.144475 -0.995044 14 1 0 0.732078 1.937649 1.171288 15 8 0 1.590732 1.148347 -0.732938 16 8 0 3.286635 -0.677700 -0.041080 17 16 0 2.026425 -0.211585 -0.532761 18 1 0 -0.525004 2.984745 0.415451 19 1 0 1.235141 -0.036974 1.790721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0005021 0.6732043 0.5724315 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 335.3971588322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 -0.000011 -0.000054 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) = -0.198631684788E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9999 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 0.000003375 -0.000002919 0.000007561 2 6 0.000000339 0.000015886 0.000006521 3 6 -0.000007261 -0.000024781 0.000000810 4 6 0.000013080 0.000017258 -0.000001015 5 6 0.000008671 -0.000000962 0.000008540 6 6 -0.000008773 -0.000005688 -0.000008177 7 1 -0.000007899 0.000016001 0.000000258 8 1 0.000001358 -0.000002062 -0.000003591 9 1 -0.000000036 -0.000001138 -0.000004829 10 6 -0.009516082 -0.005598144 0.013145805 11 6 -0.000701931 0.000336833 0.000753015 12 1 -0.000002061 0.000003006 0.000001991 13 1 -0.000000759 -0.000000014 0.000000502 14 1 0.000010477 -0.000001913 -0.000001967 15 8 0.000667927 -0.000314351 -0.000751483 16 8 0.000000793 0.000002028 0.000008662 17 16 0.009531890 0.005556800 -0.013175660 18 1 0.000005259 -0.000011447 0.000008501 19 1 0.000001632 0.000015606 0.000004555 ------------------------------------------------------------------- Cartesian Forces: Max 0.013175660 RMS 0.003223613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015928430 RMS 0.001652348 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -9.86D-08 DEPred=-6.19D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 3.99D-03 DXMaxT set to 1.58D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00266 0.00499 0.01375 0.01720 0.01890 Eigenvalues --- 0.02066 0.02109 0.02115 0.02134 0.02177 Eigenvalues --- 0.02255 0.03009 0.03824 0.04767 0.05010 Eigenvalues --- 0.06720 0.07401 0.08429 0.09494 0.09785 Eigenvalues --- 0.11961 0.13129 0.15970 0.16004 0.16048 Eigenvalues --- 0.16191 0.16368 0.21933 0.22147 0.23060 Eigenvalues --- 0.24468 0.31358 0.32556 0.32796 0.34088 Eigenvalues --- 0.34921 0.34938 0.35030 0.35239 0.37864 Eigenvalues --- 0.42528 0.42986 0.44592 0.49364 0.56939 Eigenvalues --- 0.59896 0.62047 0.70309 0.886481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.72885783D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54191 -0.59946 -0.05088 0.12666 -0.01822 Iteration 1 RMS(Cart)= 0.00045192 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55474 -0.00001 0.00004 -0.00006 -0.00002 2.55472 R2 2.74491 0.00000 0.00000 0.00000 0.00000 2.74491 R3 2.06061 0.00000 0.00001 -0.00001 0.00001 2.06062 R4 2.76493 -0.00002 -0.00001 -0.00001 -0.00001 2.76491 R5 2.05983 0.00000 -0.00002 0.00001 -0.00001 2.05982 R6 2.78188 0.00008 0.00001 0.00002 0.00004 2.78192 R7 2.58844 -0.00017 -0.00001 0.00000 0.00000 2.58844 R8 2.77338 0.00000 -0.00001 0.00001 0.00000 2.77337 R9 2.55771 0.00027 -0.00001 -0.00001 -0.00002 2.55769 R10 2.55155 0.00001 0.00001 0.00002 0.00003 2.55158 R11 2.06159 0.00000 -0.00001 0.00001 0.00000 2.06159 R12 2.05684 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.05688 -0.00002 -0.00002 -0.00003 -0.00005 2.05683 R14 4.15740 0.01593 0.00000 0.00000 0.00000 4.15740 R15 2.06215 0.00001 0.00003 0.00001 0.00004 2.06219 R16 2.04673 0.00001 0.00006 0.00000 0.00006 2.04679 R17 4.63371 0.00213 0.00000 0.00000 0.00000 4.63371 R18 2.04662 -0.00001 -0.00005 -0.00001 -0.00005 2.04657 R19 2.72495 -0.00006 0.00005 -0.00001 0.00004 2.72499 R20 2.70379 0.00000 0.00000 0.00001 0.00001 2.70380 A1 2.10934 0.00000 0.00001 0.00000 0.00001 2.10935 A2 2.12322 0.00000 0.00001 -0.00002 -0.00001 2.12321 A3 2.05062 0.00000 -0.00002 0.00002 0.00000 2.05062 A4 2.12553 -0.00001 -0.00003 0.00003 0.00000 2.12553 A5 2.11722 0.00000 0.00003 -0.00004 0.00000 2.11722 A6 2.04027 0.00001 -0.00001 0.00001 0.00000 2.04028 A7 2.05021 0.00003 0.00000 -0.00001 -0.00001 2.05020 A8 2.09852 0.00019 0.00002 0.00000 0.00003 2.09854 A9 2.13081 -0.00021 -0.00002 0.00001 -0.00001 2.13080 A10 2.05242 -0.00006 0.00001 -0.00002 -0.00002 2.05241 A11 2.13019 0.00035 0.00000 0.00001 0.00001 2.13020 A12 2.09807 -0.00028 0.00000 0.00001 0.00001 2.09808 A13 2.12759 0.00002 -0.00001 0.00001 0.00000 2.12759 A14 2.03589 -0.00001 0.00001 -0.00001 0.00000 2.03589 A15 2.11970 -0.00001 0.00000 0.00000 0.00000 2.11970 A16 2.10004 0.00001 0.00000 -0.00001 -0.00001 2.10003 A17 2.05429 0.00000 -0.00001 0.00000 -0.00001 2.05428 A18 2.12886 0.00000 0.00001 0.00000 0.00001 2.12887 A19 2.11849 0.00011 0.00005 0.00000 0.00005 2.11854 A20 1.78227 -0.00082 0.00000 0.00002 0.00002 1.78228 A21 2.12810 0.00004 -0.00007 -0.00003 -0.00010 2.12800 A22 1.74613 0.00082 -0.00006 -0.00001 -0.00008 1.74606 A23 1.94424 -0.00003 0.00001 0.00003 0.00004 1.94428 A24 1.57587 -0.00018 0.00010 -0.00001 0.00009 1.57596 A25 2.17613 0.00011 -0.00008 0.00002 -0.00005 2.17608 A26 1.61881 0.00124 0.00000 -0.00002 -0.00002 1.61879 A27 2.14163 -0.00009 0.00010 0.00000 0.00011 2.14174 A28 1.14389 0.00018 -0.00009 -0.00013 -0.00022 1.14367 A29 1.96541 -0.00002 -0.00003 -0.00003 -0.00005 1.96536 A30 1.95321 -0.00125 0.00000 0.00015 0.00015 1.95337 A31 2.05229 0.00110 0.00009 0.00003 0.00012 2.05241 A32 1.72565 -0.00183 -0.00010 -0.00001 -0.00010 1.72555 A33 1.75710 0.00068 -0.00014 -0.00004 -0.00019 1.75691 A34 2.24091 0.00032 -0.00003 -0.00003 -0.00006 2.24085 D1 0.01704 -0.00002 0.00016 -0.00004 0.00012 0.01716 D2 3.13889 -0.00020 0.00015 0.00007 0.00022 3.13911 D3 -3.12330 0.00009 0.00016 -0.00018 -0.00001 -3.12331 D4 -0.00145 -0.00009 0.00016 -0.00006 0.00009 -0.00136 D5 0.01200 0.00015 0.00015 0.00002 0.00016 0.01216 D6 -3.13234 0.00007 0.00012 0.00002 0.00013 -3.13221 D7 -3.13079 0.00004 0.00014 0.00015 0.00029 -3.13050 D8 0.00805 -0.00003 0.00012 0.00014 0.00026 0.00831 D9 -0.04958 -0.00026 -0.00042 -0.00006 -0.00048 -0.05006 D10 -3.10138 -0.00038 -0.00048 -0.00007 -0.00055 -3.10193 D11 3.11093 -0.00009 -0.00041 -0.00016 -0.00057 3.11035 D12 0.05913 -0.00021 -0.00047 -0.00018 -0.00065 0.05848 D13 0.05308 0.00042 0.00038 0.00017 0.00055 0.05363 D14 -3.01262 0.00040 0.00031 0.00016 0.00047 -3.01215 D15 3.10310 0.00056 0.00044 0.00019 0.00063 3.10373 D16 0.03740 0.00054 0.00037 0.00018 0.00055 0.03795 D17 -0.12870 0.00042 -0.00012 -0.00004 -0.00017 -0.12886 D18 1.78894 0.00090 -0.00019 -0.00004 -0.00023 1.78871 D19 -2.78308 0.00015 -0.00009 -0.00005 -0.00014 -2.78322 D20 3.10695 0.00029 -0.00019 -0.00006 -0.00025 3.10670 D21 -1.25861 0.00076 -0.00025 -0.00006 -0.00031 -1.25892 D22 0.45256 0.00001 -0.00016 -0.00006 -0.00022 0.45234 D23 -0.02714 -0.00031 -0.00009 -0.00021 -0.00030 -0.02744 D24 3.11574 -0.00014 -0.00016 -0.00010 -0.00026 3.11548 D25 3.04002 -0.00027 -0.00002 -0.00019 -0.00022 3.03980 D26 -0.10028 -0.00010 -0.00009 -0.00009 -0.00018 -0.10046 D27 -0.14058 0.00011 -0.00013 0.00009 -0.00004 -0.14062 D28 0.93996 0.00124 -0.00022 -0.00009 -0.00032 0.93964 D29 3.00554 0.00056 -0.00018 0.00009 -0.00009 3.00545 D30 3.07885 0.00008 -0.00021 0.00008 -0.00012 3.07873 D31 -2.12380 0.00121 -0.00030 -0.00010 -0.00040 -2.12420 D32 -0.05822 0.00054 -0.00025 0.00007 -0.00018 -0.05839 D33 -0.00609 0.00003 -0.00017 0.00011 -0.00006 -0.00615 D34 3.13837 0.00011 -0.00015 0.00011 -0.00003 3.13834 D35 3.13415 -0.00015 -0.00010 0.00000 -0.00010 3.13405 D36 -0.00457 -0.00007 -0.00007 0.00000 -0.00007 -0.00464 D37 0.97442 0.00000 -0.00012 -0.00021 -0.00033 0.97409 D38 -3.00499 -0.00012 -0.00025 -0.00026 -0.00051 -3.00550 D39 -3.12058 0.00013 -0.00009 -0.00021 -0.00030 -3.12088 D40 -0.81681 0.00002 -0.00022 -0.00026 -0.00048 -0.81728 D41 -1.16926 0.00013 -0.00007 -0.00018 -0.00025 -1.16950 D42 1.13452 0.00001 -0.00020 -0.00023 -0.00042 1.13409 D43 -0.86583 0.00043 -0.00015 -0.00021 -0.00035 -0.86618 D44 1.35349 -0.00016 -0.00021 -0.00013 -0.00034 1.35315 D45 -3.08313 0.00032 -0.00027 -0.00025 -0.00052 -3.08365 D46 -0.04240 -0.00009 0.00020 0.00025 0.00045 -0.04195 D47 -1.98457 0.00049 0.00050 0.00033 0.00083 -1.98374 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002019 0.001800 NO RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-2.156504D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948961 -1.044188 -0.364318 2 6 0 -1.734580 -1.522102 -0.011461 3 6 0 -0.699768 -0.655580 0.553385 4 6 0 -1.004010 0.780286 0.666898 5 6 0 -2.345339 1.224418 0.270092 6 6 0 -3.267465 0.364997 -0.213870 7 1 0 0.738781 -2.231536 0.799530 8 1 0 -3.724384 -1.695055 -0.769457 9 1 0 -1.488500 -2.578504 -0.119080 10 6 0 0.535506 -1.163789 0.856730 11 6 0 -0.068240 1.685778 1.036086 12 1 0 -2.562467 2.287439 0.384157 13 1 0 -4.263566 0.692562 -0.505721 14 1 0 0.923069 1.436470 1.394265 15 8 0 1.491473 0.962608 -0.712310 16 8 0 2.979668 -1.148822 -0.584772 17 16 0 1.755225 -0.450224 -0.829423 18 1 0 -0.243234 2.754094 1.005102 19 1 0 1.206862 -0.667758 1.559646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351899 0.000000 3 C 2.460094 1.463128 0.000000 4 C 2.859186 2.508962 1.472128 0.000000 5 C 2.431751 2.827662 2.514469 1.467607 0.000000 6 C 1.452543 2.439641 2.867634 2.464030 1.350238 7 H 4.045217 2.697872 2.147940 3.482239 4.662158 8 H 1.090434 2.136304 3.461029 3.948527 3.392013 9 H 2.132420 1.090011 2.184478 3.483384 3.917633 10 C 3.694154 2.456712 1.369743 2.487082 3.787736 11 C 4.208611 3.763580 2.472607 1.353470 2.446381 12 H 3.436471 3.918483 3.487069 2.186375 1.090949 13 H 2.182770 3.397764 3.954725 3.465175 2.136435 14 H 4.923302 4.218093 2.778013 2.161776 3.462835 15 O 4.885262 4.131875 3.003674 2.857078 3.969230 16 O 5.933649 4.763628 3.882904 4.599764 5.892263 17 S 4.764292 3.741219 2.825123 3.371425 4.563768 18 H 4.860372 4.641483 3.469633 2.142214 2.701665 19 H 4.595019 3.442435 2.155910 2.789585 4.226276 6 7 8 9 10 6 C 0.000000 7 H 4.880468 0.000000 8 H 2.182032 4.761237 0.000000 9 H 3.440625 2.434135 2.490512 0.000000 10 C 4.236267 1.088429 4.590577 2.655226 0.000000 11 C 3.679932 4.006568 5.296925 4.640652 2.918340 12 H 2.133177 5.611765 4.305942 5.008399 4.661731 13 H 1.088436 5.939487 2.461908 4.307013 5.322913 14 H 4.614622 3.720476 6.007243 4.921981 2.683374 15 O 4.822144 3.613138 5.854196 4.666009 2.810218 16 O 6.438625 2.847831 6.728804 4.714381 2.837619 17 S 5.125515 2.619107 5.619548 3.944099 2.200000 18 H 4.042233 5.085580 5.921351 5.590266 3.997281 19 H 4.922554 1.800633 5.549527 3.705948 1.091264 11 12 13 14 15 11 C 0.000000 12 H 2.647296 0.000000 13 H 4.578691 2.495848 0.000000 14 H 1.083116 3.727389 5.573557 0.000000 15 O 2.452054 4.403617 5.765075 2.232776 0.000000 16 O 4.466752 6.592569 7.474048 3.850963 2.586334 17 S 3.371594 5.254525 6.134867 3.032636 1.442003 18 H 1.082997 2.445849 4.763987 1.802178 3.027893 19 H 2.727476 4.931815 6.003482 2.129709 2.810850 16 17 18 19 16 O 0.000000 17 S 1.430788 0.000000 18 H 5.305427 4.198449 0.000000 19 H 2.823614 2.460827 3.757575 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 -2.600167 -1.337764 -0.380279 2 6 0 -1.387779 -1.569272 0.171220 3 6 0 -0.531522 -0.477765 0.636173 4 6 0 -1.009808 0.898181 0.423623 5 6 0 -2.338496 1.071150 -0.175158 6 6 0 -3.093719 0.017443 -0.552625 7 1 0 1.040539 -1.766486 1.330054 8 1 0 -3.243705 -2.153681 -0.710709 9 1 0 -1.011167 -2.583221 0.306111 10 6 0 0.710673 -0.745430 1.147547 11 6 0 -0.233176 1.976368 0.680989 12 1 0 -2.688047 2.096704 -0.302527 13 1 0 -4.080500 0.144246 -0.994075 14 1 0 0.732232 1.937759 1.170518 15 8 0 1.590528 1.148028 -0.733410 16 8 0 3.286791 -0.677198 -0.040326 17 16 0 2.026632 -0.211724 -0.532754 18 1 0 -0.525031 2.984804 0.414981 19 1 0 1.234974 -0.036658 1.790670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0008110 0.6731568 0.5723970 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 335.3975351116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000004 -0.000024 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) = -0.198635036986E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9999 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 -0.000008559 0.000003205 -0.000004151 2 6 0.000012334 0.000011301 0.000004889 3 6 -0.000008068 -0.000011876 0.000006912 4 6 0.000001786 0.000006043 -0.000001121 5 6 -0.000003754 -0.000009196 -0.000005217 6 6 0.000001508 0.000004366 0.000001382 7 1 -0.000005684 0.000006434 -0.000001115 8 1 0.000000274 -0.000001373 -0.000000678 9 1 -0.000001098 -0.000005804 0.000001578 10 6 -0.009517053 -0.005578835 0.013149410 11 6 -0.000676107 0.000321483 0.000760897 12 1 -0.000002329 0.000000848 0.000002497 13 1 0.000001563 0.000001076 0.000001155 14 1 0.000001242 0.000001902 -0.000005923 15 8 0.000677541 -0.000323807 -0.000759654 16 8 0.000006970 0.000001266 0.000002994 17 16 0.009522971 0.005567253 -0.013161739 18 1 -0.000004268 -0.000001310 0.000008480 19 1 0.000000731 0.000007024 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.013161739 RMS 0.003222179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015928969 RMS 0.001652412 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -3.35D-08 DEPred=-2.16D-08 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.49D-03 DXMaxT set to 1.58D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00431 0.01469 0.01811 0.01893 Eigenvalues --- 0.02071 0.02112 0.02116 0.02135 0.02190 Eigenvalues --- 0.02244 0.03109 0.03797 0.04686 0.04778 Eigenvalues --- 0.05695 0.07355 0.08339 0.09159 0.09462 Eigenvalues --- 0.12001 0.13119 0.15995 0.16005 0.16029 Eigenvalues --- 0.16280 0.16500 0.21884 0.22118 0.22599 Eigenvalues --- 0.24472 0.31003 0.32672 0.32893 0.33611 Eigenvalues --- 0.34918 0.34936 0.35080 0.35183 0.37754 Eigenvalues --- 0.42234 0.43048 0.44669 0.50442 0.57131 Eigenvalues --- 0.60953 0.62764 0.70340 0.886651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.72439965D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56084 -0.53305 -0.17609 0.17486 -0.02656 Iteration 1 RMS(Cart)= 0.00030534 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55472 0.00000 -0.00002 0.00003 0.00002 2.55474 R2 2.74491 0.00000 0.00000 -0.00001 0.00000 2.74491 R3 2.06062 0.00000 0.00001 0.00000 0.00001 2.06063 R4 2.76491 -0.00002 -0.00001 -0.00001 -0.00002 2.76489 R5 2.05982 0.00001 0.00000 0.00001 0.00001 2.05983 R6 2.78192 0.00007 0.00004 -0.00001 0.00002 2.78194 R7 2.58844 -0.00017 -0.00001 0.00001 0.00000 2.58844 R8 2.77337 0.00001 0.00000 0.00000 0.00000 2.77337 R9 2.55769 0.00028 -0.00001 0.00001 -0.00001 2.55768 R10 2.55158 0.00000 0.00000 -0.00001 -0.00001 2.55157 R11 2.06159 0.00000 0.00000 0.00000 0.00001 2.06160 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05684 R13 2.05683 -0.00001 -0.00004 0.00000 -0.00004 2.05679 R14 4.15740 0.01593 0.00000 0.00000 0.00000 4.15740 R15 2.06219 0.00000 0.00003 0.00000 0.00003 2.06222 R16 2.04679 0.00000 0.00003 -0.00001 0.00002 2.04682 R17 4.63371 0.00213 0.00000 0.00000 0.00000 4.63371 R18 2.04657 0.00000 -0.00004 0.00002 -0.00002 2.04655 R19 2.72499 -0.00007 0.00001 0.00001 0.00002 2.72501 R20 2.70380 0.00001 0.00000 0.00001 0.00001 2.70381 A1 2.10935 0.00000 0.00000 -0.00001 -0.00001 2.10934 A2 2.12321 0.00000 -0.00001 0.00000 0.00000 2.12321 A3 2.05062 0.00000 0.00000 0.00001 0.00001 2.05063 A4 2.12553 -0.00001 0.00001 0.00000 0.00001 2.12554 A5 2.11722 0.00000 -0.00001 -0.00001 -0.00002 2.11721 A6 2.04028 0.00001 0.00000 0.00000 0.00000 2.04028 A7 2.05020 0.00003 -0.00001 -0.00001 -0.00001 2.05019 A8 2.09854 0.00019 0.00003 -0.00001 0.00002 2.09856 A9 2.13080 -0.00021 -0.00002 0.00001 0.00000 2.13080 A10 2.05241 -0.00006 -0.00002 0.00000 -0.00001 2.05239 A11 2.13020 0.00034 0.00001 0.00002 0.00002 2.13022 A12 2.09808 -0.00028 0.00001 -0.00002 0.00000 2.09808 A13 2.12759 0.00002 0.00001 0.00001 0.00002 2.12761 A14 2.03589 -0.00001 0.00000 0.00000 0.00000 2.03589 A15 2.11970 -0.00001 -0.00001 -0.00001 -0.00002 2.11969 A16 2.10003 0.00001 -0.00001 0.00000 -0.00001 2.10002 A17 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 A18 2.12887 -0.00001 0.00001 -0.00001 0.00000 2.12887 A19 2.11854 0.00011 0.00002 -0.00002 0.00000 2.11854 A20 1.78228 -0.00082 0.00005 0.00004 0.00009 1.78237 A21 2.12800 0.00004 -0.00008 -0.00001 -0.00009 2.12791 A22 1.74606 0.00082 -0.00001 -0.00001 -0.00002 1.74603 A23 1.94428 -0.00004 0.00005 0.00001 0.00006 1.94434 A24 1.57596 -0.00018 -0.00003 0.00002 -0.00001 1.57596 A25 2.17608 0.00011 -0.00003 0.00003 0.00000 2.17608 A26 1.61879 0.00124 -0.00001 -0.00001 -0.00003 1.61876 A27 2.14174 -0.00010 0.00007 -0.00003 0.00004 2.14178 A28 1.14367 0.00018 -0.00013 -0.00006 -0.00018 1.14349 A29 1.96536 -0.00002 -0.00004 0.00000 -0.00004 1.96532 A30 1.95337 -0.00125 0.00008 0.00014 0.00022 1.95359 A31 2.05241 0.00110 0.00008 0.00002 0.00009 2.05250 A32 1.72555 -0.00182 -0.00007 0.00001 -0.00006 1.72548 A33 1.75691 0.00069 -0.00006 0.00000 -0.00006 1.75685 A34 2.24085 0.00031 -0.00004 -0.00003 -0.00007 2.24077 D1 0.01716 -0.00002 0.00002 -0.00002 0.00000 0.01716 D2 3.13911 -0.00020 0.00007 -0.00010 -0.00003 3.13909 D3 -3.12331 0.00009 -0.00001 0.00003 0.00002 -3.12329 D4 -0.00136 -0.00009 0.00003 -0.00004 -0.00001 -0.00137 D5 0.01216 0.00015 0.00008 0.00005 0.00013 0.01229 D6 -3.13221 0.00007 0.00005 0.00010 0.00015 -3.13206 D7 -3.13050 0.00004 0.00012 -0.00001 0.00011 -3.13039 D8 0.00831 -0.00004 0.00009 0.00004 0.00013 0.00844 D9 -0.05006 -0.00026 -0.00018 -0.00004 -0.00023 -0.05028 D10 -3.10193 -0.00038 -0.00019 -0.00007 -0.00027 -3.10220 D11 3.11035 -0.00009 -0.00022 0.00002 -0.00020 3.11015 D12 0.05848 -0.00021 -0.00024 -0.00001 -0.00024 0.05824 D13 0.05363 0.00041 0.00024 0.00009 0.00032 0.05395 D14 -3.01215 0.00040 0.00019 0.00007 0.00026 -3.01189 D15 3.10373 0.00056 0.00025 0.00012 0.00037 3.10410 D16 0.03795 0.00054 0.00020 0.00010 0.00030 0.03826 D17 -0.12886 0.00042 -0.00013 0.00002 -0.00011 -0.12897 D18 1.78871 0.00090 -0.00010 0.00003 -0.00007 1.78864 D19 -2.78322 0.00015 -0.00013 0.00009 -0.00005 -2.78327 D20 3.10670 0.00029 -0.00014 -0.00001 -0.00015 3.10655 D21 -1.25892 0.00077 -0.00011 0.00000 -0.00011 -1.25903 D22 0.45234 0.00001 -0.00015 0.00005 -0.00009 0.45224 D23 -0.02744 -0.00031 -0.00014 -0.00007 -0.00021 -0.02765 D24 3.11548 -0.00014 -0.00012 -0.00013 -0.00025 3.11523 D25 3.03980 -0.00027 -0.00010 -0.00005 -0.00015 3.03965 D26 -0.10046 -0.00010 -0.00008 -0.00011 -0.00019 -0.10065 D27 -0.14062 0.00011 0.00003 0.00004 0.00007 -0.14054 D28 0.93964 0.00124 -0.00013 -0.00005 -0.00018 0.93946 D29 3.00545 0.00057 -0.00001 0.00010 0.00009 3.00554 D30 3.07873 0.00008 -0.00002 0.00003 0.00001 3.07874 D31 -2.12420 0.00122 -0.00018 -0.00007 -0.00024 -2.12444 D32 -0.05839 0.00054 -0.00005 0.00008 0.00003 -0.05837 D33 -0.00615 0.00003 -0.00002 0.00000 -0.00002 -0.00617 D34 3.13834 0.00011 0.00001 -0.00005 -0.00004 3.13830 D35 3.13405 -0.00015 -0.00004 0.00006 0.00003 3.13408 D36 -0.00464 -0.00007 0.00000 0.00001 0.00001 -0.00464 D37 0.97409 0.00000 -0.00017 -0.00022 -0.00039 0.97370 D38 -3.00550 -0.00012 -0.00026 -0.00025 -0.00051 -3.00601 D39 -3.12088 0.00013 -0.00013 -0.00023 -0.00036 -3.12124 D40 -0.81728 0.00002 -0.00023 -0.00026 -0.00049 -0.81777 D41 -1.16950 0.00012 -0.00009 -0.00022 -0.00030 -1.16981 D42 1.13409 0.00001 -0.00018 -0.00025 -0.00043 1.13366 D43 -0.86618 0.00042 -0.00018 -0.00019 -0.00038 -0.86656 D44 1.35315 -0.00016 -0.00017 -0.00014 -0.00031 1.35284 D45 -3.08365 0.00032 -0.00029 -0.00020 -0.00049 -3.08414 D46 -0.04195 -0.00009 0.00023 0.00024 0.00047 -0.04148 D47 -1.98374 0.00048 0.00040 0.00025 0.00065 -1.98310 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001562 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.007352D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3519 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4525 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4631 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4721 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3697 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.4676 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3535 -DE/DX = 0.0003 ! ! R10 R(5,6) 1.3502 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0909 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0884 -DE/DX = 0.0 ! ! R14 R(10,17) 2.2 -DE/DX = 0.0159 ! ! R15 R(10,19) 1.0913 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0831 -DE/DX = 0.0 ! ! R17 R(11,15) 2.4521 -DE/DX = 0.0021 ! ! R18 R(11,18) 1.083 -DE/DX = 0.0 ! ! R19 R(15,17) 1.442 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.4308 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8568 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6511 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.492 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7838 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3079 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.8993 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4678 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2377 -DE/DX = 0.0002 ! ! A9 A(4,3,10) 122.0858 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 117.5942 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 122.0515 -DE/DX = 0.0003 ! ! A12 A(5,4,11) 120.2112 -DE/DX = -0.0003 ! ! A13 A(4,5,6) 121.9018 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4501 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3228 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7016 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9754 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3834 -DE/DX = 0.0001 ! ! A20 A(3,10,17) 102.1173 -DE/DX = -0.0008 ! ! A21 A(3,10,19) 121.9254 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.0416 -DE/DX = 0.0008 ! ! A23 A(7,10,19) 111.3993 -DE/DX = 0.0 ! ! A24 A(17,10,19) 90.2961 -DE/DX = -0.0002 ! ! A25 A(4,11,14) 124.6802 -DE/DX = 0.0001 ! ! A26 A(4,11,15) 92.7499 -DE/DX = 0.0012 ! ! A27 A(4,11,18) 122.7126 -DE/DX = -0.0001 ! ! A28 A(14,11,15) 65.5274 -DE/DX = 0.0002 ! ! A29 A(14,11,18) 112.6068 -DE/DX = 0.0 ! ! A30 A(15,11,18) 111.9197 -DE/DX = -0.0013 ! ! A31 A(11,15,17) 117.5945 -DE/DX = 0.0011 ! ! A32 A(10,17,15) 98.8666 -DE/DX = -0.0018 ! ! A33 A(10,17,16) 100.6636 -DE/DX = 0.0007 ! ! A34 A(15,17,16) 128.391 -DE/DX = 0.0003 ! ! D1 D(6,1,2,3) 0.9834 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.858 -DE/DX = -0.0002 ! ! D3 D(8,1,2,3) -178.9527 -DE/DX = 0.0001 ! ! D4 D(8,1,2,9) -0.078 -DE/DX = -0.0001 ! ! D5 D(2,1,6,5) 0.6968 -DE/DX = 0.0001 ! ! D6 D(2,1,6,13) -179.4623 -DE/DX = 0.0001 ! ! D7 D(8,1,6,5) -179.3646 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.4764 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -2.868 -DE/DX = -0.0003 ! ! D10 D(1,2,3,10) -177.7275 -DE/DX = -0.0004 ! ! D11 D(9,2,3,4) 178.2102 -DE/DX = -0.0001 ! ! D12 D(9,2,3,10) 3.3506 -DE/DX = -0.0002 ! ! D13 D(2,3,4,5) 3.0727 -DE/DX = 0.0004 ! ! D14 D(2,3,4,11) -172.5835 -DE/DX = 0.0004 ! ! D15 D(10,3,4,5) 177.8307 -DE/DX = 0.0006 ! ! D16 D(10,3,4,11) 2.1745 -DE/DX = 0.0005 ! ! D17 D(2,3,10,7) -7.3833 -DE/DX = 0.0004 ! ! D18 D(2,3,10,17) 102.4853 -DE/DX = 0.0009 ! ! D19 D(2,3,10,19) -159.467 -DE/DX = 0.0001 ! ! D20 D(4,3,10,7) 178.0006 -DE/DX = 0.0003 ! ! D21 D(4,3,10,17) -72.1308 -DE/DX = 0.0008 ! ! D22 D(4,3,10,19) 25.917 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.5721 -DE/DX = -0.0003 ! ! D24 D(3,4,5,12) 178.504 -DE/DX = -0.0001 ! ! D25 D(11,4,5,6) 174.1678 -DE/DX = -0.0003 ! ! D26 D(11,4,5,12) -5.7562 -DE/DX = -0.0001 ! ! D27 D(3,4,11,14) -8.0568 -DE/DX = 0.0001 ! ! D28 D(3,4,11,15) 53.8374 -DE/DX = 0.0012 ! ! D29 D(3,4,11,18) 172.1993 -DE/DX = 0.0006 ! ! D30 D(5,4,11,14) 176.3981 -DE/DX = 0.0001 ! ! D31 D(5,4,11,15) -121.7077 -DE/DX = 0.0012 ! ! D32 D(5,4,11,18) -3.3457 -DE/DX = 0.0005 ! ! D33 D(4,5,6,1) -0.3524 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.8135 -DE/DX = 0.0001 ! ! D35 D(12,5,6,1) 179.5679 -DE/DX = -0.0001 ! ! D36 D(12,5,6,13) -0.2661 -DE/DX = -0.0001 ! ! D37 D(3,10,17,15) 55.8111 -DE/DX = 0.0 ! ! D38 D(3,10,17,16) -172.2025 -DE/DX = -0.0001 ! ! D39 D(7,10,17,15) -178.8134 -DE/DX = 0.0001 ! ! D40 D(7,10,17,16) -46.827 -DE/DX = 0.0 ! ! D41 D(19,10,17,15) -67.0076 -DE/DX = 0.0001 ! ! D42 D(19,10,17,16) 64.9788 -DE/DX = 0.0 ! ! D43 D(4,11,15,17) -49.6285 -DE/DX = 0.0004 ! ! D44 D(14,11,15,17) 77.5298 -DE/DX = -0.0002 ! ! D45 D(18,11,15,17) -176.6804 -DE/DX = 0.0003 ! ! D46 D(11,15,17,10) -2.4036 -DE/DX = -0.0001 ! ! D47 D(11,15,17,16) -113.66 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948961 -1.044188 -0.364318 2 6 0 -1.734580 -1.522102 -0.011461 3 6 0 -0.699768 -0.655580 0.553385 4 6 0 -1.004010 0.780286 0.666898 5 6 0 -2.345339 1.224418 0.270092 6 6 0 -3.267465 0.364997 -0.213870 7 1 0 0.738781 -2.231536 0.799530 8 1 0 -3.724384 -1.695055 -0.769457 9 1 0 -1.488500 -2.578504 -0.119080 10 6 0 0.535506 -1.163789 0.856730 11 6 0 -0.068240 1.685778 1.036086 12 1 0 -2.562467 2.287439 0.384157 13 1 0 -4.263566 0.692562 -0.505721 14 1 0 0.923069 1.436470 1.394265 15 8 0 1.491473 0.962608 -0.712310 16 8 0 2.979668 -1.148822 -0.584772 17 16 0 1.755225 -0.450224 -0.829423 18 1 0 -0.243234 2.754094 1.005102 19 1 0 1.206862 -0.667758 1.559646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351899 0.000000 3 C 2.460094 1.463128 0.000000 4 C 2.859186 2.508962 1.472128 0.000000 5 C 2.431751 2.827662 2.514469 1.467607 0.000000 6 C 1.452543 2.439641 2.867634 2.464030 1.350238 7 H 4.045217 2.697872 2.147940 3.482239 4.662158 8 H 1.090434 2.136304 3.461029 3.948527 3.392013 9 H 2.132420 1.090011 2.184478 3.483384 3.917633 10 C 3.694154 2.456712 1.369743 2.487082 3.787736 11 C 4.208611 3.763580 2.472607 1.353470 2.446381 12 H 3.436471 3.918483 3.487069 2.186375 1.090949 13 H 2.182770 3.397764 3.954725 3.465175 2.136435 14 H 4.923302 4.218093 2.778013 2.161776 3.462835 15 O 4.885262 4.131875 3.003674 2.857078 3.969230 16 O 5.933649 4.763628 3.882904 4.599764 5.892263 17 S 4.764292 3.741219 2.825123 3.371425 4.563768 18 H 4.860372 4.641483 3.469633 2.142214 2.701665 19 H 4.595019 3.442435 2.155910 2.789585 4.226276 6 7 8 9 10 6 C 0.000000 7 H 4.880468 0.000000 8 H 2.182032 4.761237 0.000000 9 H 3.440625 2.434135 2.490512 0.000000 10 C 4.236267 1.088429 4.590577 2.655226 0.000000 11 C 3.679932 4.006568 5.296925 4.640652 2.918340 12 H 2.133177 5.611765 4.305942 5.008399 4.661731 13 H 1.088436 5.939487 2.461908 4.307013 5.322913 14 H 4.614622 3.720476 6.007243 4.921981 2.683374 15 O 4.822144 3.613138 5.854196 4.666009 2.810218 16 O 6.438625 2.847831 6.728804 4.714381 2.837619 17 S 5.125515 2.619107 5.619548 3.944099 2.200000 18 H 4.042233 5.085580 5.921351 5.590266 3.997281 19 H 4.922554 1.800633 5.549527 3.705948 1.091264 11 12 13 14 15 11 C 0.000000 12 H 2.647296 0.000000 13 H 4.578691 2.495848 0.000000 14 H 1.083116 3.727389 5.573557 0.000000 15 O 2.452054 4.403617 5.765075 2.232776 0.000000 16 O 4.466752 6.592569 7.474048 3.850963 2.586334 17 S 3.371594 5.254525 6.134867 3.032636 1.442003 18 H 1.082997 2.445849 4.763987 1.802178 3.027893 19 H 2.727476 4.931815 6.003482 2.129709 2.810850 16 17 18 19 16 O 0.000000 17 S 1.430788 0.000000 18 H 5.305427 4.198449 0.000000 19 H 2.823614 2.460827 3.757575 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 -2.600167 -1.337764 -0.380279 2 6 0 -1.387779 -1.569272 0.171220 3 6 0 -0.531522 -0.477765 0.636173 4 6 0 -1.009808 0.898181 0.423623 5 6 0 -2.338496 1.071150 -0.175158 6 6 0 -3.093719 0.017443 -0.552625 7 1 0 1.040539 -1.766486 1.330054 8 1 0 -3.243705 -2.153681 -0.710709 9 1 0 -1.011167 -2.583221 0.306111 10 6 0 0.710673 -0.745430 1.147547 11 6 0 -0.233176 1.976368 0.680989 12 1 0 -2.688047 2.096704 -0.302527 13 1 0 -4.080500 0.144246 -0.994075 14 1 0 0.732232 1.937759 1.170518 15 8 0 1.590528 1.148028 -0.733410 16 8 0 3.286791 -0.677198 -0.040326 17 16 0 2.026632 -0.211724 -0.532754 18 1 0 -0.525031 2.984804 0.414981 19 1 0 1.234974 -0.036658 1.790670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0008110 0.6731568 0.5723970 ********************************************************************** 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 -- -1.16640 -1.10474 -1.07476 -1.02392 -1.00062 Alpha occ. eigenvalues -- -0.91299 -0.85274 -0.78099 -0.74325 -0.71462 Alpha occ. eigenvalues -- -0.64123 -0.61786 -0.60090 -0.55475 -0.54351 Alpha occ. eigenvalues -- -0.53828 -0.53519 -0.51949 -0.51221 -0.49744 Alpha occ. eigenvalues -- -0.48713 -0.46146 -0.44060 -0.42787 -0.42208 Alpha occ. eigenvalues -- -0.40897 -0.39565 -0.35022 -0.30989 Alpha virt. eigenvalues -- -0.05229 -0.00372 0.02636 0.03142 0.04128 Alpha virt. eigenvalues -- 0.08427 0.10522 0.13050 0.13268 0.14539 Alpha virt. eigenvalues -- 0.15769 0.17335 0.18102 0.18679 0.19676 Alpha virt. eigenvalues -- 0.20161 0.20495 0.20908 0.21118 0.21452 Alpha virt. eigenvalues -- 0.21591 0.21630 0.22699 0.29066 0.29952 Alpha virt. eigenvalues -- 0.30657 0.31019 0.34246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.077572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.091027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204563 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 0.816628 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837698 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531682 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851741 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 0.844091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836766 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.665880 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.653220 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.776829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849779 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 0.813587 Mulliken charges: 1 1 C -0.055201 2 C -0.257493 3 C 0.197056 4 C -0.077572 5 C -0.091027 6 C -0.204563 7 H 0.183372 8 H 0.144022 9 H 0.162302 10 C -0.531682 11 C -0.177320 12 H 0.148259 13 H 0.155909 14 H 0.163234 15 O -0.665880 16 O -0.653220 17 S 1.223171 18 H 0.150221 19 H 0.186413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088821 2 C -0.095191 3 C 0.197056 4 C -0.077572 5 C 0.057232 6 C -0.048654 10 C -0.161898 11 C 0.136135 15 O -0.665880 16 O -0.653220 17 S 1.223171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8359 Y= -0.0164 Z= 0.0747 Tot= 3.8367 N-N= 3.353975351116D+02 E-N=-5.992655996155D+02 KE=-3.425391759258D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-2.9489611616,-1.044188321, -0.3643177615|C,-1.7345796335,-1.5221015633,-0.0114607525|C,-0.6997683 531,-0.6555803532,0.5533854104|C,-1.0040104472,0.7802863032,0.66689785 71|C,-2.3453388591,1.2244182192,0.2700921549|C,-3.2674652106,0.3649968 684,-0.2138702928|H,0.7387806309,-2.2315361769,0.7995304303|H,-3.72438 42893,-1.6950550035,-0.7694570669|H,-1.4885000737,-2.5785042503,-0.119 0799072|C,0.5355058899,-1.1637888417,0.8567301467|C,-0.0682396176,1.68 57777557,1.0360862434|H,-2.5624665967,2.2874391996,0.3841572093|H,-4.2 635663479,0.6925619311,-0.5057210926|H,0.9230693391,1.4364697853,1.394 2653427|O,1.4914733047,0.9626079534,-0.7123100571|O,2.9796680683,-1.14 88218106,-0.5847718754|S,1.7552246675,-0.4502237639,-0.8294226861|H,-0 .2432342796,2.7540941895,1.0051017759|H,1.2068615693,-0.667757571,1.55 96459213||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0019864|RMSD=3.517e -009|RMSF=3.222e-003|Dipole=-1.4872483,0.1611151,0.2014766|PG=C01 [X(C 8H8O2S1)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:43:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9489611616,-1.044188321,-0.3643177615 C,0,-1.7345796335,-1.5221015633,-0.0114607525 C,0,-0.6997683531,-0.6555803532,0.5533854104 C,0,-1.0040104472,0.7802863032,0.6668978571 C,0,-2.3453388591,1.2244182192,0.2700921549 C,0,-3.2674652106,0.3649968684,-0.2138702928 H,0,0.7387806309,-2.2315361769,0.7995304303 H,0,-3.7243842893,-1.6950550035,-0.7694570669 H,0,-1.4885000737,-2.5785042503,-0.1190799072 C,0,0.5355058899,-1.1637888417,0.8567301467 C,0,-0.0682396176,1.6857777557,1.0360862434 H,0,-2.5624665967,2.2874391996,0.3841572093 H,0,-4.2635663479,0.6925619311,-0.5057210926 H,0,0.9230693391,1.4364697853,1.3942653427 O,0,1.4914733047,0.9626079534,-0.7123100571 O,0,2.9796680683,-1.1488218106,-0.5847718754 S,0,1.7552246675,-0.4502237639,-0.8294226861 H,0,-0.2432342796,2.7540941895,1.0051017759 H,0,1.2068615693,-0.667757571,1.5596459213 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3519 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4525 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4631 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4721 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3697 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4676 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3535 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3502 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0909 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0884 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.2 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0913 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.4521 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.083 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4308 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8568 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6511 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.492 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7838 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3079 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8993 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4678 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2377 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.0858 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.0515 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.2112 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.9018 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.648 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4501 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3228 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7016 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9754 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3834 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 102.1173 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.9254 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 100.0416 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.3993 calculate D2E/DX2 analytically ! ! A24 A(17,10,19) 90.2961 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 124.6802 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 92.7499 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 122.7126 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 65.5274 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 112.6068 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 111.9197 calculate D2E/DX2 analytically ! ! A31 A(11,15,17) 117.5945 calculate D2E/DX2 analytically ! ! A32 A(10,17,15) 98.8666 calculate D2E/DX2 analytically ! ! A33 A(10,17,16) 100.6636 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 128.391 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.9834 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.858 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9527 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.078 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6968 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4623 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.3646 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.4764 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.868 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.7275 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.2102 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.3506 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 3.0727 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.5835 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.8307 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.1745 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -7.3833 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 102.4853 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -159.467 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 178.0006 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -72.1308 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 25.917 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.5721 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 178.504 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 174.1678 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -5.7562 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -8.0568 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 53.8374 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 172.1993 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 176.3981 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -121.7077 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -3.3457 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.3524 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.8135 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.5679 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.2661 calculate D2E/DX2 analytically ! ! D37 D(3,10,17,15) 55.8111 calculate D2E/DX2 analytically ! ! D38 D(3,10,17,16) -172.2025 calculate D2E/DX2 analytically ! ! D39 D(7,10,17,15) -178.8134 calculate D2E/DX2 analytically ! ! D40 D(7,10,17,16) -46.827 calculate D2E/DX2 analytically ! ! D41 D(19,10,17,15) -67.0076 calculate D2E/DX2 analytically ! ! D42 D(19,10,17,16) 64.9788 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,17) -49.6285 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,17) 77.5298 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,17) -176.6804 calculate D2E/DX2 analytically ! ! D46 D(11,15,17,10) -2.4036 calculate D2E/DX2 analytically ! ! D47 D(11,15,17,16) -113.66 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948961 -1.044188 -0.364318 2 6 0 -1.734580 -1.522102 -0.011461 3 6 0 -0.699768 -0.655580 0.553385 4 6 0 -1.004010 0.780286 0.666898 5 6 0 -2.345339 1.224418 0.270092 6 6 0 -3.267465 0.364997 -0.213870 7 1 0 0.738781 -2.231536 0.799530 8 1 0 -3.724384 -1.695055 -0.769457 9 1 0 -1.488500 -2.578504 -0.119080 10 6 0 0.535506 -1.163789 0.856730 11 6 0 -0.068240 1.685778 1.036086 12 1 0 -2.562467 2.287439 0.384157 13 1 0 -4.263566 0.692562 -0.505721 14 1 0 0.923069 1.436470 1.394265 15 8 0 1.491473 0.962608 -0.712310 16 8 0 2.979668 -1.148822 -0.584772 17 16 0 1.755225 -0.450224 -0.829423 18 1 0 -0.243234 2.754094 1.005102 19 1 0 1.206862 -0.667758 1.559646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351899 0.000000 3 C 2.460094 1.463128 0.000000 4 C 2.859186 2.508962 1.472128 0.000000 5 C 2.431751 2.827662 2.514469 1.467607 0.000000 6 C 1.452543 2.439641 2.867634 2.464030 1.350238 7 H 4.045217 2.697872 2.147940 3.482239 4.662158 8 H 1.090434 2.136304 3.461029 3.948527 3.392013 9 H 2.132420 1.090011 2.184478 3.483384 3.917633 10 C 3.694154 2.456712 1.369743 2.487082 3.787736 11 C 4.208611 3.763580 2.472607 1.353470 2.446381 12 H 3.436471 3.918483 3.487069 2.186375 1.090949 13 H 2.182770 3.397764 3.954725 3.465175 2.136435 14 H 4.923302 4.218093 2.778013 2.161776 3.462835 15 O 4.885262 4.131875 3.003674 2.857078 3.969230 16 O 5.933649 4.763628 3.882904 4.599764 5.892263 17 S 4.764292 3.741219 2.825123 3.371425 4.563768 18 H 4.860372 4.641483 3.469633 2.142214 2.701665 19 H 4.595019 3.442435 2.155910 2.789585 4.226276 6 7 8 9 10 6 C 0.000000 7 H 4.880468 0.000000 8 H 2.182032 4.761237 0.000000 9 H 3.440625 2.434135 2.490512 0.000000 10 C 4.236267 1.088429 4.590577 2.655226 0.000000 11 C 3.679932 4.006568 5.296925 4.640652 2.918340 12 H 2.133177 5.611765 4.305942 5.008399 4.661731 13 H 1.088436 5.939487 2.461908 4.307013 5.322913 14 H 4.614622 3.720476 6.007243 4.921981 2.683374 15 O 4.822144 3.613138 5.854196 4.666009 2.810218 16 O 6.438625 2.847831 6.728804 4.714381 2.837619 17 S 5.125515 2.619107 5.619548 3.944099 2.200000 18 H 4.042233 5.085580 5.921351 5.590266 3.997281 19 H 4.922554 1.800633 5.549527 3.705948 1.091264 11 12 13 14 15 11 C 0.000000 12 H 2.647296 0.000000 13 H 4.578691 2.495848 0.000000 14 H 1.083116 3.727389 5.573557 0.000000 15 O 2.452054 4.403617 5.765075 2.232776 0.000000 16 O 4.466752 6.592569 7.474048 3.850963 2.586334 17 S 3.371594 5.254525 6.134867 3.032636 1.442003 18 H 1.082997 2.445849 4.763987 1.802178 3.027893 19 H 2.727476 4.931815 6.003482 2.129709 2.810850 16 17 18 19 16 O 0.000000 17 S 1.430788 0.000000 18 H 5.305427 4.198449 0.000000 19 H 2.823614 2.460827 3.757575 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 -2.600167 -1.337764 -0.380279 2 6 0 -1.387779 -1.569272 0.171220 3 6 0 -0.531522 -0.477765 0.636173 4 6 0 -1.009808 0.898181 0.423623 5 6 0 -2.338496 1.071150 -0.175158 6 6 0 -3.093719 0.017443 -0.552625 7 1 0 1.040539 -1.766486 1.330054 8 1 0 -3.243705 -2.153681 -0.710709 9 1 0 -1.011167 -2.583221 0.306111 10 6 0 0.710673 -0.745430 1.147547 11 6 0 -0.233176 1.976368 0.680989 12 1 0 -2.688047 2.096704 -0.302527 13 1 0 -4.080500 0.144246 -0.994075 14 1 0 0.732232 1.937759 1.170518 15 8 0 1.590528 1.148028 -0.733410 16 8 0 3.286791 -0.677198 -0.040326 17 16 0 2.026632 -0.211724 -0.532754 18 1 0 -0.525031 2.984804 0.414981 19 1 0 1.234974 -0.036658 1.790670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0008110 0.6731568 0.5723970 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 335.3975351116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\daendo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.198635037032E-02 A.U. after 2 cycles NFock= 1 Conv=0.31D-09 -V/T= 0.9999 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=3.21D-01 Max=5.35D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.04D-02 Max=8.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.92D-02 Max=3.36D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.61D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.79D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.27D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.54D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.01D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.86D-06 Max=9.14D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=2.08D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=4.79D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.12D-07 Max=8.83D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.46D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.72D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 111.30 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 -- -1.16640 -1.10474 -1.07476 -1.02392 -1.00062 Alpha occ. eigenvalues -- -0.91299 -0.85274 -0.78099 -0.74325 -0.71462 Alpha occ. eigenvalues -- -0.64123 -0.61786 -0.60090 -0.55475 -0.54351 Alpha occ. eigenvalues -- -0.53828 -0.53519 -0.51949 -0.51221 -0.49744 Alpha occ. eigenvalues -- -0.48713 -0.46146 -0.44060 -0.42787 -0.42208 Alpha occ. eigenvalues -- -0.40897 -0.39565 -0.35022 -0.30989 Alpha virt. eigenvalues -- -0.05229 -0.00372 0.02636 0.03142 0.04128 Alpha virt. eigenvalues -- 0.08427 0.10522 0.13050 0.13268 0.14539 Alpha virt. eigenvalues -- 0.15769 0.17335 0.18102 0.18679 0.19676 Alpha virt. eigenvalues -- 0.20161 0.20495 0.20908 0.21118 0.21452 Alpha virt. eigenvalues -- 0.21591 0.21630 0.22699 0.29066 0.29952 Alpha virt. eigenvalues -- 0.30657 0.31019 0.34246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055201 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802944 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.077572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.091027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204563 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 0.816628 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855978 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837698 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.531682 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.177320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851741 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 0.844091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836766 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.665880 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.653220 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.776829 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849779 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 0.813587 Mulliken charges: 1 1 C -0.055201 2 C -0.257493 3 C 0.197056 4 C -0.077572 5 C -0.091027 6 C -0.204563 7 H 0.183372 8 H 0.144022 9 H 0.162302 10 C -0.531682 11 C -0.177320 12 H 0.148259 13 H 0.155909 14 H 0.163234 15 O -0.665880 16 O -0.653220 17 S 1.223171 18 H 0.150221 19 H 0.186413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088821 2 C -0.095191 3 C 0.197056 4 C -0.077572 5 C 0.057232 6 C -0.048654 10 C -0.161898 11 C 0.136135 15 O -0.665880 16 O -0.653220 17 S 1.223171 APT charges: 1 1 C 0.112092 2 C -0.414602 3 C 0.447209 4 C -0.259627 5 C -0.032286 6 C -0.382594 7 H 0.241252 8 H 0.177885 9 H 0.181078 10 C -0.917505 11 C -0.151615 12 H 0.170099 13 H 0.200911 14 H 0.143480 15 O -0.516438 16 O -0.864855 17 S 1.458441 18 H 0.205360 19 H 0.201713 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.289978 2 C -0.233524 3 C 0.447209 4 C -0.259627 5 C 0.137813 6 C -0.181683 10 C -0.474539 11 C 0.197225 15 O -0.516438 16 O -0.864855 17 S 1.458441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8359 Y= -0.0164 Z= 0.0747 Tot= 3.8367 N-N= 3.353975351116D+02 E-N=-5.992655996142D+02 KE=-3.425391759282D+01 Exact polarizability: 167.404 -16.467 121.882 17.567 1.450 44.620 Approx polarizability: 123.435 -11.884 105.085 21.776 -3.639 35.550 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 --- -91.2101 -42.1067 -30.0177 -4.4282 -0.0088 -0.0076 Low frequencies --- 0.0613 48.3754 78.4443 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 94.2765853 55.2727460 44.4843039 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 -- -90.1584 46.8132 76.9431 Red. masses -- 5.5730 6.7807 7.1647 Frc consts -- 0.0267 0.0088 0.0250 IR Inten -- 5.1735 2.7763 1.5999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.06 0.10 -0.05 0.01 -0.21 -0.04 0.21 2 6 -0.07 -0.03 0.09 0.03 -0.01 0.18 -0.14 -0.04 0.06 3 6 0.01 -0.07 0.00 0.01 0.03 0.13 -0.05 -0.04 -0.12 4 6 0.12 -0.07 -0.05 0.02 0.01 0.03 -0.02 -0.04 -0.14 5 6 0.16 0.02 -0.10 0.10 -0.03 -0.18 -0.04 -0.03 -0.11 6 6 0.07 0.05 -0.04 0.15 -0.06 -0.20 -0.15 -0.03 0.11 7 1 0.01 -0.16 -0.14 0.05 0.09 0.16 -0.03 -0.07 -0.22 8 1 -0.12 0.06 0.12 0.12 -0.07 0.03 -0.31 -0.04 0.40 9 1 -0.16 -0.05 0.16 -0.01 0.00 0.34 -0.17 -0.05 0.10 10 6 0.08 -0.13 -0.12 0.02 0.07 0.12 -0.02 -0.06 -0.18 11 6 0.24 -0.12 -0.10 -0.04 0.03 0.10 -0.02 -0.05 -0.13 12 1 0.26 0.04 -0.19 0.13 -0.04 -0.32 0.03 -0.02 -0.22 13 1 0.09 0.12 -0.06 0.22 -0.09 -0.37 -0.18 -0.02 0.19 14 1 0.11 -0.15 0.15 -0.10 0.05 0.24 -0.05 -0.04 -0.05 15 8 -0.26 0.01 0.10 0.03 0.13 0.19 0.25 0.18 0.23 16 8 -0.01 0.20 0.02 -0.13 -0.22 -0.27 0.05 -0.12 -0.03 17 16 -0.10 0.03 0.05 -0.12 0.05 -0.03 0.12 0.11 0.02 18 1 0.41 -0.13 -0.32 -0.01 0.02 0.04 0.01 -0.05 -0.18 19 1 0.05 -0.21 0.01 0.05 0.12 0.05 -0.03 -0.09 -0.13 4 5 6 A A A Frequencies -- 124.1813 158.3573 209.2179 Red. masses -- 4.4404 13.8861 5.5330 Frc consts -- 0.0403 0.2052 0.1427 IR Inten -- 6.7525 7.3096 21.6053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.08 0.04 -0.04 0.06 0.01 -0.01 0.14 2 6 -0.14 -0.02 0.16 0.05 -0.06 0.02 0.13 0.05 -0.10 3 6 -0.04 -0.04 0.04 0.07 -0.06 -0.02 0.10 0.10 -0.17 4 6 -0.03 -0.01 0.06 0.10 -0.04 0.02 0.01 0.07 -0.09 5 6 0.05 0.02 -0.13 0.10 -0.03 0.01 0.03 0.01 -0.15 6 6 0.04 0.04 -0.14 0.08 -0.03 0.04 -0.02 -0.03 0.08 7 1 -0.03 -0.06 -0.06 0.16 -0.04 -0.15 0.06 0.10 -0.06 8 1 -0.17 0.03 0.19 0.00 -0.03 0.11 -0.04 -0.05 0.33 9 1 -0.24 -0.04 0.31 0.05 -0.06 0.03 0.22 0.07 -0.19 10 6 -0.05 -0.06 -0.01 0.08 -0.05 -0.08 0.12 0.11 -0.16 11 6 -0.10 -0.03 0.26 0.10 -0.06 0.08 -0.12 0.10 0.19 12 1 0.14 0.03 -0.27 0.12 -0.03 -0.02 0.06 0.00 -0.33 13 1 0.12 0.07 -0.32 0.08 -0.01 0.04 -0.06 -0.08 0.15 14 1 -0.09 -0.09 0.23 0.11 -0.10 0.05 -0.15 0.07 0.26 15 8 0.03 -0.05 -0.15 0.17 0.20 -0.22 -0.12 -0.09 0.20 16 8 0.10 0.12 0.02 -0.48 -0.14 0.53 -0.01 0.02 0.09 17 16 0.09 0.00 -0.07 -0.11 0.12 -0.21 -0.03 -0.13 -0.06 18 1 -0.13 0.01 0.43 0.09 -0.04 0.16 -0.18 0.13 0.35 19 1 0.04 -0.05 -0.10 0.14 -0.07 -0.10 0.06 0.11 -0.11 7 8 9 A A A Frequencies -- 233.2645 288.8838 300.1270 Red. masses -- 4.6122 7.9600 15.7301 Frc consts -- 0.1479 0.3914 0.8348 IR Inten -- 24.0678 35.4553 155.7183 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.10 -0.02 0.01 -0.02 0.00 -0.03 0.02 2 6 -0.07 0.03 0.18 -0.01 -0.03 -0.08 0.01 0.00 0.03 3 6 -0.04 0.04 0.08 -0.04 -0.06 0.09 0.01 0.02 -0.10 4 6 -0.08 0.02 0.11 0.04 -0.03 -0.07 0.00 0.01 0.01 5 6 -0.11 0.00 0.16 0.04 0.00 -0.07 -0.01 -0.02 0.03 6 6 0.04 -0.01 -0.13 -0.05 0.02 0.09 0.04 -0.03 -0.05 7 1 0.07 0.01 -0.22 -0.11 0.07 0.50 0.01 -0.05 -0.20 8 1 0.13 -0.01 -0.21 -0.01 0.03 -0.11 -0.02 -0.04 0.10 9 1 -0.16 0.02 0.40 0.04 -0.04 -0.23 -0.01 0.00 0.11 10 6 0.09 0.03 -0.20 -0.19 0.00 0.37 0.14 0.01 -0.27 11 6 -0.02 0.03 -0.11 0.07 -0.07 -0.05 -0.02 0.01 0.08 12 1 -0.22 -0.02 0.36 0.11 0.02 -0.14 -0.04 -0.02 0.06 13 1 0.10 -0.02 -0.29 -0.12 0.03 0.24 0.07 -0.03 -0.13 14 1 0.02 0.07 -0.17 0.04 -0.11 0.02 0.08 -0.01 -0.11 15 8 0.02 -0.01 0.19 0.18 0.04 0.21 0.55 0.11 -0.14 16 8 0.02 0.05 0.10 0.02 0.28 0.02 0.03 0.32 -0.12 17 16 0.03 -0.08 -0.12 -0.04 -0.11 -0.23 -0.36 -0.20 0.22 18 1 -0.01 0.00 -0.24 0.16 -0.06 -0.11 -0.11 0.04 0.28 19 1 0.15 0.00 -0.20 -0.09 0.17 0.08 -0.01 -0.11 0.02 10 11 12 A A A Frequencies -- 342.0128 412.5078 423.2673 Red. masses -- 2.5933 2.3566 2.5590 Frc consts -- 0.1787 0.2363 0.2701 IR Inten -- 8.3773 1.4244 7.1076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.08 0.05 0.10 -0.03 -0.04 0.14 2 6 -0.02 -0.02 0.01 0.00 -0.05 -0.08 0.10 0.05 -0.12 3 6 -0.05 0.00 -0.03 0.08 -0.10 -0.09 -0.05 0.09 0.05 4 6 -0.06 -0.02 -0.02 0.03 -0.10 0.03 -0.12 0.07 0.16 5 6 -0.05 0.01 0.00 0.01 0.00 0.11 -0.06 0.00 -0.01 6 6 -0.04 -0.01 0.00 0.06 0.07 -0.13 0.03 -0.05 -0.09 7 1 0.17 0.34 0.17 0.20 0.17 0.23 -0.11 -0.10 -0.21 8 1 0.01 -0.01 -0.07 -0.26 0.07 0.38 -0.10 -0.09 0.38 9 1 -0.02 -0.02 0.03 -0.08 -0.07 -0.09 0.26 0.08 -0.33 10 6 0.03 0.25 -0.05 0.05 0.08 0.07 -0.06 -0.04 0.00 11 6 0.14 -0.18 0.08 -0.06 -0.02 -0.06 0.10 -0.03 -0.02 12 1 -0.06 0.01 0.03 0.04 0.03 0.23 -0.05 -0.02 -0.18 13 1 -0.05 -0.03 0.02 0.18 0.13 -0.38 0.16 -0.09 -0.38 14 1 0.06 -0.43 0.22 0.05 0.13 -0.28 0.08 -0.18 0.00 15 8 0.00 0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 0.00 16 8 0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 17 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 18 1 0.41 -0.10 0.10 -0.28 -0.05 0.04 0.33 -0.01 -0.17 19 1 -0.14 0.46 -0.12 -0.12 0.26 0.01 0.00 -0.20 0.11 13 14 15 A A A Frequencies -- 435.9286 488.6344 556.0184 Red. masses -- 3.0849 4.3627 6.7126 Frc consts -- 0.3454 0.6137 1.2227 IR Inten -- 8.4743 3.3588 1.3906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.01 0.10 0.16 0.05 -0.25 -0.08 -0.11 2 6 0.02 0.03 -0.05 0.09 0.14 0.07 -0.16 0.31 -0.07 3 6 0.01 -0.08 0.20 0.19 0.05 -0.01 0.14 0.07 0.05 4 6 -0.08 -0.12 0.15 -0.09 -0.08 -0.18 0.16 0.04 0.04 5 6 0.05 0.01 -0.12 -0.19 0.04 -0.02 0.07 -0.35 0.04 6 6 -0.10 0.07 0.05 -0.15 0.05 -0.10 -0.22 -0.12 -0.12 7 1 0.28 0.07 -0.08 -0.05 -0.20 0.03 0.12 0.03 0.12 8 1 0.08 0.10 -0.18 0.15 0.05 0.19 -0.08 -0.24 0.01 9 1 0.05 0.00 -0.35 -0.05 0.10 0.18 -0.15 0.29 -0.05 10 6 0.16 0.04 -0.04 0.11 -0.12 0.12 0.14 0.03 0.08 11 6 -0.12 -0.05 -0.05 -0.04 -0.18 0.00 0.12 0.09 0.06 12 1 0.28 0.05 -0.39 -0.20 0.06 0.20 0.04 -0.32 0.12 13 1 -0.11 0.08 0.09 -0.16 -0.11 -0.09 -0.19 0.14 -0.10 14 1 -0.20 0.12 0.11 -0.04 -0.40 0.01 0.09 0.12 0.14 15 8 0.02 0.01 -0.03 0.00 0.01 0.00 0.00 0.01 -0.01 16 8 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 17 16 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.11 -0.14 -0.41 0.09 -0.09 0.22 0.12 0.08 0.02 19 1 0.10 0.08 -0.02 0.25 -0.30 0.19 0.16 0.02 0.08 16 17 18 A A A Frequencies -- 613.3138 713.5717 783.1208 Red. masses -- 1.1159 2.7373 1.1912 Frc consts -- 0.2473 0.8212 0.4304 IR Inten -- 11.7069 0.3506 37.1694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 -0.01 0.07 0.00 0.01 0.03 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.04 3 6 0.00 -0.01 -0.02 -0.12 -0.01 0.25 0.03 0.00 -0.06 4 6 0.02 0.00 -0.04 0.10 -0.01 -0.23 0.00 0.01 0.01 5 6 0.00 0.01 0.03 -0.02 0.00 0.03 -0.03 0.00 0.04 6 6 0.03 0.01 -0.02 0.03 0.01 -0.05 -0.03 0.00 0.03 7 1 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.22 -0.02 0.53 8 1 -0.07 0.01 0.13 0.01 0.01 -0.05 0.17 0.01 -0.32 9 1 -0.03 -0.01 0.05 0.29 0.01 -0.63 0.11 0.00 -0.22 10 6 -0.01 -0.01 0.01 0.02 0.01 -0.07 0.00 -0.06 -0.02 11 6 -0.04 0.03 0.03 -0.01 0.01 0.02 0.00 0.01 0.00 12 1 -0.11 0.00 0.27 -0.15 0.00 0.35 0.10 0.00 -0.26 13 1 0.00 0.01 0.03 0.08 0.01 -0.18 0.15 0.00 -0.37 14 1 -0.35 0.08 0.63 0.00 -0.02 0.00 -0.05 0.00 0.11 15 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.22 -0.05 -0.55 -0.11 0.05 0.28 0.08 0.01 -0.09 19 1 -0.02 0.00 0.01 0.19 0.03 -0.21 0.18 0.15 -0.37 19 20 21 A A A Frequencies -- 819.7977 826.5340 849.3769 Red. masses -- 5.2294 1.2333 3.1322 Frc consts -- 2.0707 0.4964 1.3314 IR Inten -- 2.9746 39.5598 2.0700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.25 -0.08 0.00 0.02 0.04 0.04 0.04 0.02 2 6 -0.14 0.16 -0.03 -0.01 -0.02 0.04 0.04 0.19 0.03 3 6 0.11 0.05 0.01 0.00 0.00 -0.04 -0.08 0.12 -0.05 4 6 -0.09 -0.04 -0.07 0.03 -0.01 -0.05 0.01 -0.16 0.00 5 6 -0.02 0.22 0.03 -0.01 -0.03 0.05 0.15 -0.10 0.06 6 6 0.28 -0.04 0.15 -0.04 0.00 0.04 0.06 0.00 0.02 7 1 0.06 -0.05 -0.04 0.17 0.01 -0.47 -0.56 -0.05 0.01 8 1 -0.17 -0.15 -0.29 0.18 0.03 -0.34 0.15 -0.05 0.07 9 1 0.04 0.21 -0.05 0.05 -0.02 -0.10 0.16 0.23 0.07 10 6 0.14 0.01 0.08 -0.02 0.05 0.03 -0.15 0.07 -0.06 11 6 -0.10 -0.10 -0.04 0.00 0.01 0.01 -0.06 -0.17 -0.01 12 1 -0.07 0.16 -0.19 0.13 -0.01 -0.20 0.24 -0.05 0.13 13 1 0.37 0.08 -0.08 0.18 0.03 -0.44 0.07 0.14 0.06 14 1 -0.14 -0.26 0.03 -0.05 0.02 0.10 -0.07 0.10 0.00 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.01 -0.05 0.02 0.00 0.00 -0.02 -0.40 -0.27 -0.10 19 1 0.22 -0.18 0.21 -0.26 -0.15 0.42 0.03 -0.08 -0.07 22 23 24 A A A Frequencies -- 899.9201 939.7720 954.0732 Red. masses -- 1.5353 3.9479 1.7764 Frc consts -- 0.7326 2.0543 0.9527 IR Inten -- 2.6262 197.9516 42.1091 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.07 -0.01 -0.01 -0.02 0.03 0.03 -0.01 2 6 0.05 0.00 -0.11 -0.01 -0.11 0.00 0.01 0.10 0.03 3 6 -0.04 0.00 0.09 -0.01 0.01 0.00 -0.03 -0.03 0.01 4 6 0.03 0.00 -0.07 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.03 -0.01 0.08 -0.04 0.02 0.00 0.03 -0.02 0.03 6 6 -0.03 0.00 0.07 -0.03 0.01 -0.02 0.04 -0.02 0.01 7 1 -0.04 -0.01 0.02 -0.53 -0.12 0.18 0.43 0.11 0.18 8 1 -0.17 -0.01 0.35 -0.13 0.05 0.03 0.06 -0.05 0.13 9 1 -0.27 -0.03 0.55 -0.03 -0.11 -0.06 0.07 0.10 -0.04 10 6 0.00 0.00 -0.02 0.06 0.08 0.03 -0.03 -0.12 -0.03 11 6 -0.01 0.01 0.00 0.05 0.01 0.03 -0.06 0.03 -0.04 12 1 0.21 0.01 -0.44 -0.01 0.02 -0.07 0.06 -0.02 -0.09 13 1 0.16 0.02 -0.34 -0.06 -0.02 0.02 0.01 0.01 0.08 14 1 -0.04 -0.04 0.06 0.04 0.24 0.04 -0.08 -0.31 0.03 15 8 0.00 0.00 0.00 -0.10 0.27 -0.06 -0.03 0.10 -0.02 16 8 0.00 0.00 0.00 0.22 -0.10 0.08 0.08 -0.04 0.03 17 16 0.00 0.00 0.00 -0.04 -0.08 -0.03 -0.02 -0.03 -0.01 18 1 0.01 0.02 0.06 -0.18 -0.04 -0.02 0.19 0.13 0.17 19 1 0.13 0.02 -0.13 0.23 -0.39 0.36 -0.61 0.30 0.04 25 26 27 A A A Frequencies -- 955.0172 962.4570 986.9291 Red. masses -- 1.5203 1.5011 1.6851 Frc consts -- 0.8170 0.8193 0.9671 IR Inten -- 4.6759 4.2846 4.3759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.03 0.01 0.06 0.06 0.01 -0.14 2 6 0.02 0.07 -0.03 0.04 -0.01 -0.08 -0.05 -0.01 0.10 3 6 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 0.00 0.00 -0.03 0.01 0.03 -0.01 0.00 0.02 5 6 -0.06 0.08 -0.07 0.09 -0.03 -0.10 0.04 0.00 -0.07 6 6 -0.03 -0.02 0.04 -0.02 0.00 0.08 -0.05 0.00 0.12 7 1 0.24 0.06 0.08 -0.07 -0.01 0.03 -0.03 -0.01 0.01 8 1 0.12 -0.09 -0.07 0.13 0.05 -0.34 -0.28 -0.02 0.58 9 1 -0.03 0.07 0.20 -0.19 -0.04 0.36 0.17 0.01 -0.38 10 6 -0.01 -0.06 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.09 -0.05 0.07 -0.05 0.02 -0.03 -0.01 0.00 0.00 12 1 -0.21 0.04 0.15 -0.19 -0.04 0.56 -0.12 -0.01 0.28 13 1 0.08 -0.16 -0.24 0.17 0.09 -0.33 0.21 0.03 -0.46 14 1 0.13 0.54 -0.05 -0.02 -0.28 -0.07 0.01 -0.03 -0.03 15 8 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 8 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.38 -0.22 -0.22 0.19 0.11 0.10 0.03 0.01 -0.01 19 1 -0.25 0.17 -0.05 0.08 -0.02 -0.04 -0.02 -0.02 0.05 28 29 30 A A A Frequencies -- 1044.7984 1068.5647 1102.7258 Red. masses -- 1.3288 1.2763 1.8260 Frc consts -- 0.8546 0.8586 1.3083 IR Inten -- 35.5193 139.6236 4.3185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.17 0.02 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.05 -0.02 3 6 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 -0.04 0.00 4 6 0.01 0.00 -0.05 0.00 0.00 0.00 -0.02 0.02 -0.01 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.12 -0.12 0.05 7 1 -0.03 0.00 0.02 -0.33 -0.01 0.56 -0.05 -0.01 -0.05 8 1 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.12 0.29 -0.05 9 1 0.00 0.00 -0.02 -0.04 -0.02 0.05 -0.52 -0.15 -0.26 10 6 0.00 0.00 -0.01 0.07 0.01 -0.08 0.00 0.02 0.01 11 6 -0.08 0.01 0.14 0.00 0.01 0.00 0.02 -0.01 0.01 12 1 0.04 0.00 -0.05 -0.03 0.00 0.00 -0.47 -0.25 -0.22 13 1 0.00 0.03 0.01 0.00 -0.02 0.00 0.09 -0.33 0.03 14 1 0.31 -0.10 -0.62 -0.01 0.00 0.02 0.01 0.05 0.01 15 8 -0.01 0.01 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.06 0.02 -0.02 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 18 1 0.36 -0.06 -0.58 -0.01 0.02 0.03 -0.06 -0.03 -0.02 19 1 -0.02 -0.01 0.03 -0.43 -0.20 0.57 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1164.8895 1190.3202 1194.2333 Red. masses -- 1.3765 10.3786 1.1019 Frc consts -- 1.1005 8.6640 0.9259 IR Inten -- 12.6963 226.0753 5.1351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 -0.07 0.01 0.01 0.01 0.01 0.02 0.00 0.01 3 6 0.01 0.09 0.01 -0.01 -0.04 -0.01 -0.01 -0.04 0.00 4 6 -0.07 0.05 -0.04 -0.02 0.03 -0.01 -0.03 0.03 -0.01 5 6 0.03 -0.07 0.01 0.01 0.00 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.04 0.08 -0.01 0.05 0.26 -0.03 -0.01 -0.02 8 1 -0.40 0.39 -0.17 0.26 -0.24 0.11 0.44 -0.42 0.18 9 1 0.28 0.06 0.13 -0.10 -0.05 -0.05 -0.24 -0.12 -0.12 10 6 0.02 -0.05 0.00 0.00 0.01 -0.03 0.00 0.01 0.00 11 6 0.02 -0.05 0.01 0.01 -0.02 0.00 0.01 0.00 0.00 12 1 -0.26 -0.17 -0.13 -0.20 -0.08 -0.10 -0.27 -0.09 -0.12 13 1 0.05 0.56 0.04 0.04 0.43 0.03 0.06 0.63 0.05 14 1 0.00 0.07 0.01 0.00 0.04 0.00 0.00 0.04 0.01 15 8 0.00 0.00 0.00 0.11 -0.35 0.06 -0.01 0.02 0.00 16 8 0.00 0.00 0.00 0.40 -0.15 0.15 -0.03 0.01 -0.01 17 16 0.00 0.00 0.00 -0.25 0.25 -0.10 0.02 -0.02 0.01 18 1 -0.18 -0.10 -0.06 0.00 -0.02 -0.03 -0.04 -0.01 -0.01 19 1 -0.06 0.04 -0.01 0.01 -0.16 0.16 0.03 -0.02 0.00 34 35 36 A A A Frequencies -- 1269.6370 1296.4492 1326.1367 Red. masses -- 1.3380 1.1461 1.2386 Frc consts -- 1.2708 1.1350 1.2834 IR Inten -- 1.0618 25.6591 20.1002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.02 0.01 0.01 2 6 -0.01 0.03 0.00 -0.03 -0.02 -0.01 0.02 0.05 0.01 3 6 -0.03 -0.11 -0.02 -0.05 0.02 -0.03 -0.02 -0.07 -0.02 4 6 0.08 -0.06 0.04 -0.03 0.03 -0.02 -0.02 -0.03 -0.01 5 6 -0.01 0.03 0.00 0.04 -0.02 0.02 -0.05 -0.01 -0.02 6 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.02 -0.06 0.01 7 1 -0.07 0.00 -0.02 0.55 0.25 0.33 0.11 0.07 0.08 8 1 0.03 -0.01 0.01 0.17 -0.14 0.07 -0.12 0.15 -0.05 9 1 0.57 0.28 0.28 0.08 0.03 0.04 0.04 0.05 0.02 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.02 -0.03 0.02 -0.01 11 6 -0.01 0.03 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.01 12 1 -0.57 -0.20 -0.26 0.08 0.01 0.04 0.22 0.09 0.11 13 1 -0.02 -0.04 -0.01 0.00 -0.18 -0.01 0.05 0.29 0.03 14 1 0.00 -0.09 0.00 -0.01 -0.09 0.00 0.02 0.59 -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 -0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.11 0.06 0.03 -0.14 -0.06 -0.07 0.50 0.20 0.24 19 1 0.11 -0.10 0.02 0.38 -0.45 0.15 0.14 -0.17 0.05 37 38 39 A A A Frequencies -- 1354.2780 1379.8040 1432.8161 Red. masses -- 1.7136 1.8757 6.3648 Frc consts -- 1.8517 2.1040 7.6987 IR Inten -- 8.1396 10.0446 36.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.02 -0.02 0.13 -0.01 -0.05 0.19 -0.02 2 6 0.07 0.09 0.04 -0.06 -0.01 -0.03 -0.13 -0.19 -0.07 3 6 -0.02 -0.06 -0.02 -0.02 -0.10 -0.01 0.07 0.38 0.04 4 6 0.10 -0.04 0.05 -0.07 0.07 -0.03 0.27 -0.24 0.12 5 6 -0.10 0.04 -0.04 -0.06 -0.03 -0.03 -0.21 0.05 -0.09 6 6 -0.02 -0.05 -0.01 0.06 -0.12 0.02 0.08 -0.18 0.03 7 1 0.12 0.10 0.08 -0.21 -0.13 -0.13 0.22 0.11 0.09 8 1 -0.31 0.29 -0.13 0.14 -0.06 0.06 0.33 -0.23 0.14 9 1 -0.25 -0.07 -0.12 0.43 0.21 0.21 0.07 -0.03 0.03 10 6 -0.06 0.03 -0.02 0.06 0.00 0.04 -0.04 -0.03 -0.02 11 6 0.02 0.07 0.01 0.05 0.05 0.02 -0.05 0.00 -0.02 12 1 0.08 0.09 0.04 0.48 0.18 0.22 0.00 0.06 0.01 13 1 0.01 0.38 0.02 0.07 0.19 0.04 0.09 0.39 0.05 14 1 0.00 -0.52 0.03 0.03 -0.22 0.03 -0.01 -0.12 -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 -0.33 -0.09 -0.17 -0.31 -0.08 -0.14 0.22 0.06 0.09 19 1 0.14 -0.19 0.04 -0.04 0.12 -0.04 -0.09 0.06 -0.01 40 41 42 A A A Frequencies -- 1616.1400 1678.5050 1697.1499 Red. masses -- 9.0749 9.8502 9.6236 Frc consts -- 13.9654 16.3509 16.3315 IR Inten -- 138.9409 36.4868 20.0896 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.04 0.39 -0.16 0.17 -0.14 0.09 -0.06 2 6 -0.17 -0.02 -0.08 -0.35 0.07 -0.16 0.16 -0.02 0.07 3 6 0.52 -0.16 0.23 -0.28 0.03 -0.12 -0.11 -0.04 -0.05 4 6 0.07 0.26 0.02 0.18 0.17 0.07 0.34 0.45 0.12 5 6 -0.12 -0.11 -0.06 -0.19 -0.21 -0.09 0.11 0.18 0.06 6 6 0.07 0.11 0.03 0.09 0.27 0.05 -0.12 -0.26 -0.07 7 1 -0.13 0.19 0.08 0.00 -0.13 -0.02 -0.02 -0.05 -0.01 8 1 0.09 -0.04 0.04 0.15 0.10 0.08 -0.11 0.02 -0.05 9 1 0.19 0.12 0.09 -0.11 0.14 -0.04 0.02 -0.08 0.00 10 6 -0.35 0.12 -0.22 0.24 -0.04 0.11 0.08 -0.01 0.03 11 6 -0.07 -0.15 -0.04 -0.10 -0.15 -0.04 -0.27 -0.38 -0.10 12 1 0.12 0.00 0.05 0.07 -0.10 0.02 0.07 0.16 0.03 13 1 0.06 0.05 0.03 0.11 0.17 0.05 -0.12 -0.01 -0.06 14 1 -0.10 -0.01 0.01 -0.10 0.01 -0.03 -0.26 0.03 -0.08 15 8 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.13 -0.01 0.05 -0.09 0.03 0.08 -0.23 0.05 19 1 -0.18 -0.22 0.08 0.10 0.11 0.06 0.02 0.03 0.03 43 44 45 A A A Frequencies -- 1744.0405 2697.9874 2709.1752 Red. masses -- 9.5886 1.0927 1.0957 Frc consts -- 17.1838 4.6862 4.7381 IR Inten -- 33.4308 62.5004 43.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.07 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 0.03 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.31 0.32 0.15 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.25 -0.35 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 -0.20 0.50 -0.12 -0.02 0.05 -0.01 8 1 -0.07 0.26 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.18 0.01 0.02 -0.04 0.01 0.00 0.00 0.00 10 6 -0.02 0.01 -0.01 -0.02 -0.08 -0.03 0.00 -0.01 0.00 11 6 0.02 0.04 0.01 0.01 0.00 0.00 -0.06 0.05 -0.04 12 1 -0.13 0.14 -0.05 0.00 -0.01 0.00 -0.02 0.06 -0.01 13 1 -0.14 0.22 -0.05 0.00 0.00 0.00 0.01 0.00 0.01 14 1 0.01 0.01 0.00 -0.07 0.00 -0.04 0.67 0.02 0.35 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 0.03 -0.01 -0.01 0.05 -0.01 0.13 -0.61 0.14 19 1 -0.01 0.01 0.01 0.42 0.50 0.50 0.04 0.04 0.05 46 47 48 A A A Frequencies -- 2742.1767 2745.2351 2753.4729 Red. masses -- 1.0703 1.0698 1.0700 Frc consts -- 4.7420 4.7500 4.7796 IR Inten -- 72.2801 55.6341 31.9752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 2 6 0.01 -0.03 0.01 -0.01 0.02 0.00 0.02 -0.05 0.01 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 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.00 0.01 7 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.09 -0.28 0.05 8 1 -0.32 -0.40 -0.16 0.37 0.46 0.19 0.24 0.29 0.12 9 1 -0.14 0.36 -0.05 0.13 -0.35 0.05 -0.25 0.67 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.20 0.60 -0.07 -0.21 0.63 -0.08 -0.04 0.12 -0.01 13 1 0.35 -0.04 0.16 0.11 -0.02 0.05 -0.36 0.04 -0.16 14 1 -0.04 0.00 -0.02 -0.05 0.00 -0.02 -0.06 0.00 -0.03 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 0.00 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 19 1 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.11 0.15 0.14 49 50 51 A A A Frequencies -- 2759.7844 2763.2195 2770.8244 Red. masses -- 1.0598 1.0728 1.0577 Frc consts -- 4.7558 4.8264 4.7844 IR Inten -- 367.5612 219.4852 51.3977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 -0.01 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 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.04 0.00 0.02 -0.04 0.00 -0.02 -0.02 0.00 -0.01 7 1 -0.21 0.62 -0.11 -0.07 0.21 -0.04 -0.10 0.30 -0.05 8 1 -0.02 -0.02 -0.01 0.23 0.29 0.12 0.08 0.10 0.04 9 1 -0.05 0.14 -0.02 -0.13 0.33 -0.04 -0.06 0.15 -0.02 10 6 0.03 -0.03 0.03 0.01 -0.01 0.01 0.02 -0.01 0.01 11 6 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.03 0.05 0.01 12 1 -0.06 0.17 -0.02 0.08 -0.23 0.03 0.05 -0.14 0.02 13 1 -0.46 0.05 -0.20 0.54 -0.07 0.24 0.22 -0.03 0.10 14 1 0.11 -0.01 0.06 0.28 -0.01 0.14 -0.48 0.02 -0.25 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 -0.04 0.16 -0.04 -0.10 0.34 -0.09 0.17 -0.61 0.16 19 1 -0.21 -0.29 -0.26 -0.06 -0.09 -0.08 -0.11 -0.15 -0.13 ------------------- - 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 -- 902.004822681.011443152.95354 X 0.99985 0.00241 0.01720 Y -0.00255 0.99996 0.00815 Z -0.01718 -0.00820 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09602 0.03231 0.02747 Rotational constants (GHZ): 2.00081 0.67316 0.57240 1 imaginary frequencies ignored. Zero-point vibrational energy 346333.3 (Joules/Mol) 82.77564 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.35 110.70 178.67 227.84 301.02 (Kelvin) 335.62 415.64 431.82 492.08 593.51 608.99 627.20 703.04 799.99 882.42 1026.67 1126.73 1179.50 1189.20 1222.06 1294.78 1352.12 1372.70 1374.06 1384.76 1419.97 1503.23 1537.42 1586.57 1676.01 1712.60 1718.23 1826.72 1865.30 1908.01 1948.50 1985.23 2061.50 2325.26 2414.99 2441.82 2509.28 3881.80 3897.89 3945.38 3949.78 3961.63 3970.71 3975.65 3986.59 Zero-point correction= 0.131911 (Hartree/Particle) Thermal correction to Energy= 0.142271 Thermal correction to Enthalpy= 0.143215 Thermal correction to Gibbs Free Energy= 0.095350 Sum of electronic and zero-point Energies= 0.129925 Sum of electronic and thermal Energies= 0.140285 Sum of electronic and thermal Enthalpies= 0.141229 Sum of electronic and thermal Free Energies= 0.093363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.276 38.373 100.742 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.412 Vibrational 87.499 32.411 29.065 Vibration 1 0.595 1.979 4.948 Vibration 2 0.599 1.965 3.967 Vibration 3 0.610 1.929 3.034 Vibration 4 0.621 1.893 2.569 Vibration 5 0.642 1.827 2.050 Vibration 6 0.654 1.790 1.854 Vibration 7 0.685 1.694 1.480 Vibration 8 0.693 1.673 1.416 Vibration 9 0.721 1.591 1.203 Vibration 10 0.776 1.443 0.918 Vibration 11 0.785 1.420 0.881 Vibration 12 0.796 1.392 0.840 Vibration 13 0.845 1.275 0.687 Vibration 14 0.911 1.127 0.532 Vibration 15 0.973 1.004 0.427 Q Log10(Q) Ln(Q) Total Bot 0.138777D-43 -43.857684 -100.986049 Total V=0 0.656464D+17 16.817211 38.723060 Vib (Bot) 0.164000D-57 -57.785157 -133.055241 Vib (Bot) 1 0.441723D+01 0.645150 1.485513 Vib (Bot) 2 0.267781D+01 0.427780 0.985000 Vib (Bot) 3 0.164402D+01 0.215907 0.497143 Vib (Bot) 4 0.127728D+01 0.106287 0.244736 Vib (Bot) 5 0.949624D+00 -0.022448 -0.051689 Vib (Bot) 6 0.843144D+00 -0.074098 -0.170618 Vib (Bot) 7 0.662375D+00 -0.178896 -0.411923 Vib (Bot) 8 0.633609D+00 -0.198179 -0.456323 Vib (Bot) 9 0.542226D+00 -0.265819 -0.612072 Vib (Bot) 10 0.428088D+00 -0.368467 -0.848426 Vib (Bot) 11 0.413805D+00 -0.383204 -0.882361 Vib (Bot) 12 0.397840D+00 -0.400291 -0.921704 Vib (Bot) 13 0.339729D+00 -0.468867 -1.079606 Vib (Bot) 14 0.280610D+00 -0.551896 -1.270788 Vib (Bot) 15 0.240124D+00 -0.619564 -1.426598 Vib (V=0) 0.775779D+03 2.889738 6.653868 Vib (V=0) 1 0.494544D+01 0.694205 1.598466 Vib (V=0) 2 0.322409D+01 0.508407 1.170651 Vib (V=0) 3 0.221837D+01 0.346034 0.796773 Vib (V=0) 4 0.187166D+01 0.272227 0.626826 Vib (V=0) 5 0.157321D+01 0.196788 0.453120 Vib (V=0) 6 0.148025D+01 0.170335 0.392211 Vib (V=0) 7 0.132990D+01 0.123820 0.285107 Vib (V=0) 8 0.130713D+01 0.116319 0.267835 Vib (V=0) 9 0.123757D+01 0.092570 0.213150 Vib (V=0) 10 0.115822D+01 0.063793 0.146888 Vib (V=0) 11 0.114903D+01 0.060330 0.138914 Vib (V=0) 12 0.113897D+01 0.056511 0.130120 Vib (V=0) 13 0.110450D+01 0.043164 0.099390 Vib (V=0) 14 0.107336D+01 0.030746 0.070794 Vib (V=0) 15 0.105467D+01 0.023117 0.053229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.988460D+06 5.994959 13.803903 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008560 0.000003206 -0.000004151 2 6 0.000012335 0.000011301 0.000004889 3 6 -0.000008069 -0.000011875 0.000006911 4 6 0.000001786 0.000006043 -0.000001122 5 6 -0.000003753 -0.000009196 -0.000005217 6 6 0.000001508 0.000004364 0.000001382 7 1 -0.000005684 0.000006434 -0.000001115 8 1 0.000000274 -0.000001372 -0.000000678 9 1 -0.000001098 -0.000005804 0.000001578 10 6 -0.009517051 -0.005578835 0.013149409 11 6 -0.000676107 0.000321483 0.000760897 12 1 -0.000002330 0.000000848 0.000002497 13 1 0.000001563 0.000001076 0.000001155 14 1 0.000001242 0.000001902 -0.000005923 15 8 0.000677541 -0.000323807 -0.000759653 16 8 0.000006971 0.000001265 0.000002994 17 16 0.009522970 0.005567254 -0.013161739 18 1 -0.000004268 -0.000001310 0.000008480 19 1 0.000000730 0.000007023 -0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.013161739 RMS 0.003222179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015928969 RMS 0.001652412 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 --- 0.00172 0.00382 0.00796 0.01013 0.01355 Eigenvalues --- 0.01477 0.01759 0.01982 0.02168 0.02265 Eigenvalues --- 0.02334 0.02865 0.03037 0.03415 0.03575 Eigenvalues --- 0.03742 0.04375 0.05033 0.05233 0.05945 Eigenvalues --- 0.06297 0.06704 0.10242 0.10421 0.10934 Eigenvalues --- 0.11109 0.11144 0.14038 0.14719 0.14882 Eigenvalues --- 0.16548 0.25727 0.25998 0.26092 0.26204 Eigenvalues --- 0.27191 0.27514 0.27746 0.27974 0.31948 Eigenvalues --- 0.37452 0.39018 0.42141 0.45973 0.50805 Eigenvalues --- 0.62562 0.64866 0.67529 0.714891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 66.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051930 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55472 0.00000 0.00000 0.00002 0.00002 2.55474 R2 2.74491 0.00000 0.00000 0.00000 0.00000 2.74490 R3 2.06062 0.00000 0.00000 0.00000 0.00000 2.06062 R4 2.76491 -0.00002 0.00000 -0.00002 -0.00002 2.76489 R5 2.05982 0.00001 0.00000 0.00002 0.00002 2.05984 R6 2.78192 0.00007 0.00000 0.00002 0.00002 2.78194 R7 2.58844 -0.00017 0.00000 0.00001 0.00001 2.58845 R8 2.77337 0.00001 0.00000 0.00001 0.00001 2.77339 R9 2.55769 0.00028 0.00000 0.00000 0.00000 2.55769 R10 2.55158 0.00000 0.00000 -0.00001 -0.00001 2.55157 R11 2.06159 0.00000 0.00000 0.00001 0.00001 2.06160 R12 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 R13 2.05683 -0.00001 0.00000 -0.00004 -0.00004 2.05680 R14 4.15740 0.01593 0.00000 0.00000 0.00000 4.15740 R15 2.06219 0.00000 0.00000 0.00002 0.00002 2.06221 R16 2.04679 0.00000 0.00000 -0.00001 -0.00001 2.04678 R17 4.63371 0.00213 0.00000 0.00000 0.00000 4.63371 R18 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R19 2.72499 -0.00007 0.00000 0.00001 0.00001 2.72501 R20 2.70380 0.00001 0.00000 0.00003 0.00003 2.70383 A1 2.10935 0.00000 0.00000 -0.00002 -0.00002 2.10933 A2 2.12321 0.00000 0.00000 -0.00001 -0.00001 2.12321 A3 2.05062 0.00000 0.00000 0.00002 0.00002 2.05065 A4 2.12553 -0.00001 0.00000 0.00003 0.00003 2.12556 A5 2.11722 0.00000 0.00000 -0.00004 -0.00004 2.11718 A6 2.04028 0.00001 0.00000 0.00001 0.00001 2.04029 A7 2.05020 0.00003 0.00000 -0.00002 -0.00002 2.05018 A8 2.09854 0.00019 0.00000 0.00000 0.00000 2.09855 A9 2.13080 -0.00021 0.00000 0.00002 0.00002 2.13082 A10 2.05241 -0.00006 0.00000 -0.00002 -0.00002 2.05238 A11 2.13020 0.00034 0.00000 0.00005 0.00005 2.13025 A12 2.09808 -0.00028 0.00000 -0.00002 -0.00002 2.09806 A13 2.12759 0.00002 0.00000 0.00003 0.00003 2.12761 A14 2.03589 -0.00001 0.00000 0.00000 0.00000 2.03589 A15 2.11970 -0.00001 0.00000 -0.00002 -0.00002 2.11968 A16 2.10003 0.00001 0.00000 -0.00001 -0.00001 2.10002 A17 2.05428 0.00000 0.00000 0.00002 0.00002 2.05430 A18 2.12887 -0.00001 0.00000 -0.00001 -0.00001 2.12886 A19 2.11854 0.00011 0.00000 -0.00004 -0.00004 2.11850 A20 1.78228 -0.00082 0.00000 0.00023 0.00023 1.78252 A21 2.12800 0.00004 0.00000 -0.00009 -0.00009 2.12791 A22 1.74606 0.00082 0.00000 -0.00006 -0.00006 1.74599 A23 1.94428 -0.00004 0.00000 0.00008 0.00008 1.94437 A24 1.57596 -0.00018 0.00000 -0.00009 -0.00009 1.57588 A25 2.17608 0.00011 0.00000 0.00006 0.00006 2.17614 A26 1.61879 0.00124 0.00000 -0.00007 -0.00007 1.61872 A27 2.14174 -0.00010 0.00000 -0.00004 -0.00004 2.14170 A28 1.14367 0.00018 0.00000 -0.00042 -0.00042 1.14325 A29 1.96536 -0.00002 0.00000 -0.00002 -0.00002 1.96534 A30 1.95337 -0.00125 0.00000 0.00058 0.00058 1.95395 A31 2.05241 0.00110 0.00000 0.00017 0.00017 2.05259 A32 1.72555 -0.00182 0.00000 -0.00010 -0.00010 1.72545 A33 1.75691 0.00069 0.00000 0.00006 0.00006 1.75697 A34 2.24085 0.00031 0.00000 -0.00017 -0.00017 2.24068 D1 0.01716 -0.00002 0.00000 -0.00011 -0.00011 0.01706 D2 3.13911 -0.00020 0.00000 -0.00015 -0.00015 3.13896 D3 -3.12331 0.00009 0.00000 -0.00005 -0.00005 -3.12337 D4 -0.00136 -0.00009 0.00000 -0.00010 -0.00010 -0.00146 D5 0.01216 0.00015 0.00000 0.00016 0.00016 0.01232 D6 -3.13221 0.00007 0.00000 0.00020 0.00020 -3.13201 D7 -3.13050 0.00004 0.00000 0.00011 0.00011 -3.13039 D8 0.00831 -0.00004 0.00000 0.00015 0.00015 0.00846 D9 -0.05006 -0.00026 0.00000 -0.00020 -0.00020 -0.05026 D10 -3.10193 -0.00038 0.00000 -0.00028 -0.00028 -3.10221 D11 3.11035 -0.00009 0.00000 -0.00016 -0.00016 3.11019 D12 0.05848 -0.00021 0.00000 -0.00024 -0.00024 0.05824 D13 0.05363 0.00041 0.00000 0.00044 0.00044 0.05407 D14 -3.01215 0.00040 0.00000 0.00040 0.00040 -3.01175 D15 3.10373 0.00056 0.00000 0.00052 0.00052 3.10425 D16 0.03795 0.00054 0.00000 0.00048 0.00048 0.03843 D17 -0.12886 0.00042 0.00000 -0.00009 -0.00009 -0.12895 D18 1.78871 0.00090 0.00000 -0.00002 -0.00002 1.78869 D19 -2.78322 0.00015 0.00000 0.00000 0.00000 -2.78322 D20 3.10670 0.00029 0.00000 -0.00017 -0.00017 3.10653 D21 -1.25892 0.00077 0.00000 -0.00010 -0.00010 -1.25901 D22 0.45234 0.00001 0.00000 -0.00008 -0.00008 0.45226 D23 -0.02744 -0.00031 0.00000 -0.00041 -0.00041 -0.02784 D24 3.11548 -0.00014 0.00000 -0.00040 -0.00040 3.11508 D25 3.03980 -0.00027 0.00000 -0.00036 -0.00036 3.03944 D26 -0.10046 -0.00010 0.00000 -0.00036 -0.00036 -0.10082 D27 -0.14062 0.00011 0.00000 0.00030 0.00030 -0.14031 D28 0.93964 0.00124 0.00000 -0.00029 -0.00029 0.93935 D29 3.00545 0.00057 0.00000 0.00037 0.00037 3.00582 D30 3.07873 0.00008 0.00000 0.00026 0.00026 3.07899 D31 -2.12420 0.00122 0.00000 -0.00033 -0.00033 -2.12453 D32 -0.05839 0.00054 0.00000 0.00033 0.00033 -0.05807 D33 -0.00615 0.00003 0.00000 0.00010 0.00010 -0.00605 D34 3.13834 0.00011 0.00000 0.00007 0.00007 3.13840 D35 3.13405 -0.00015 0.00000 0.00010 0.00010 3.13415 D36 -0.00464 -0.00007 0.00000 0.00006 0.00006 -0.00458 D37 0.97409 0.00000 0.00000 -0.00086 -0.00086 0.97322 D38 -3.00550 -0.00012 0.00000 -0.00107 -0.00107 -3.00657 D39 -3.12088 0.00013 0.00000 -0.00085 -0.00085 -3.12173 D40 -0.81728 0.00002 0.00000 -0.00105 -0.00105 -0.81833 D41 -1.16950 0.00012 0.00000 -0.00078 -0.00078 -1.17029 D42 1.13409 0.00001 0.00000 -0.00099 -0.00099 1.13311 D43 -0.86618 0.00042 0.00000 -0.00080 -0.00080 -0.86699 D44 1.35315 -0.00016 0.00000 -0.00059 -0.00059 1.35256 D45 -3.08365 0.00032 0.00000 -0.00093 -0.00093 -3.08459 D46 -0.04195 -0.00009 0.00000 0.00101 0.00101 -0.04094 D47 -1.98374 0.00048 0.00000 0.00110 0.00110 -1.98264 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002645 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-2.488736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.9489611616,-1.044188321,-0.3643177615|C,-1 .7345796335,-1.5221015633,-0.0114607525|C,-0.6997683531,-0.6555803532, 0.5533854104|C,-1.0040104472,0.7802863032,0.6668978571|C,-2.3453388591 ,1.2244182192,0.2700921549|C,-3.2674652106,0.3649968684,-0.2138702928| H,0.7387806309,-2.2315361769,0.7995304303|H,-3.7243842893,-1.695055003 5,-0.7694570669|H,-1.4885000737,-2.5785042503,-0.1190799072|C,0.535505 8899,-1.1637888417,0.8567301467|C,-0.0682396176,1.6857777557,1.0360862 434|H,-2.5624665967,2.2874391996,0.3841572093|H,-4.2635663479,0.692561 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 11:43:07 2018.