Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7940. 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\daexo\exo_froz ents_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 2.99801 -0.93119 -0.16237 C 1.72491 -1.48983 -0.0408 C 0.60533 -0.66521 0.16359 C 0.77938 0.73127 0.22361 C 2.06024 1.28434 0.0978 C 3.16866 0.45581 -0.08678 H -0.8018 -1.45727 1.54211 H 3.86165 -1.57715 -0.31519 H 1.6016 -2.56974 -0.09671 C -0.56958 -1.38369 0.45619 C -0.12992 1.73525 0.65723 H 2.19269 2.36486 0.14193 H 4.16335 0.88835 -0.17729 H 0.06256 2.79136 0.37978 S -2.25549 -0.20785 -0.57586 O -1.7149 1.09064 -0.86475 O -3.32569 -0.20797 0.42453 H -0.55696 1.70314 1.67808 H -0.62159 -2.42449 0.08599 The following ModRedundant input section has been read: B 11 16 F B 10 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4079 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.4223 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 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) 1.1129 estimate D2E/DX2 ! ! R14 R(10,15) 2.3 Frozen ! ! R15 R(10,19) 1.1059 estimate D2E/DX2 ! ! R16 R(11,14) 1.1088 estimate D2E/DX2 ! ! R17 R(11,16) 2.29 Frozen ! ! R18 R(11,18) 1.107 estimate D2E/DX2 ! ! R19 R(15,16) 1.4359 estimate D2E/DX2 ! ! R20 R(15,17) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2148 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8755 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9097 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2982 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7399 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.96 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3053 estimate D2E/DX2 ! ! A8 A(2,3,10) 113.3019 estimate D2E/DX2 ! ! A9 A(4,3,10) 126.8842 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0392 estimate D2E/DX2 ! ! A11 A(3,4,11) 129.3341 estimate D2E/DX2 ! ! A12 A(5,4,11) 109.4662 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2321 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9397 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.828 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9003 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0521 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0468 estimate D2E/DX2 ! ! A19 A(3,10,7) 114.2459 estimate D2E/DX2 ! ! A20 A(3,10,15) 104.9245 estimate D2E/DX2 ! ! A21 A(3,10,19) 116.741 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.5832 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.7492 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.2451 estimate D2E/DX2 ! ! A25 A(4,11,14) 119.019 estimate D2E/DX2 ! ! A26 A(4,11,16) 92.3592 estimate D2E/DX2 ! ! A27 A(4,11,18) 120.4833 estimate D2E/DX2 ! ! A28 A(14,11,16) 102.8244 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.9867 estimate D2E/DX2 ! ! A30 A(16,11,18) 109.7377 estimate D2E/DX2 ! ! A31 A(10,15,16) 106.0593 estimate D2E/DX2 ! ! A32 A(10,15,17) 103.2399 estimate D2E/DX2 ! ! A33 A(16,15,17) 114.3617 estimate D2E/DX2 ! ! A34 A(11,16,15) 112.4214 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2493 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7509 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6657 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.164 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6251 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7147 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.46 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.2002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.9764 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -171.4009 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5231 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 8.0996 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.838 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -167.1459 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 170.401 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.093 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 97.3333 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -143.8664 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -25.3216 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.3515 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 44.4487 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 162.9936 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0269 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8447 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 168.7762 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -11.3522 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.2422 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -57.1669 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 57.4449 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 29.3103 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 135.3856 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -110.0026 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7618 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.5779 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.1099 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5504 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -16.8448 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -137.4219 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 105.7014 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -14.8756 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -141.6176 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 97.8053 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 67.5959 estimate D2E/DX2 ! ! D44 D(14,11,16,15) -171.9193 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -56.0591 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -30.2768 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 82.8006 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 2.998013 -0.931189 -0.162369 2 6 0 1.724912 -1.489831 -0.040803 3 6 0 0.605326 -0.665212 0.163588 4 6 0 0.779380 0.731265 0.223605 5 6 0 2.060238 1.284339 0.097802 6 6 0 3.168655 0.455809 -0.086778 7 1 0 -0.801801 -1.457272 1.542111 8 1 0 3.861650 -1.577152 -0.315193 9 1 0 1.601603 -2.569742 -0.096712 10 6 0 -0.569576 -1.383691 0.456186 11 6 0 -0.129917 1.735255 0.657228 12 1 0 2.192692 2.364857 0.141931 13 1 0 4.163347 0.888354 -0.177294 14 1 0 0.062562 2.791357 0.379781 15 16 0 -2.255485 -0.207850 -0.575855 16 8 0 -1.714900 1.090640 -0.864746 17 8 0 -3.325688 -0.207966 0.424530 18 1 0 -0.556959 1.703136 1.678077 19 1 0 -0.621593 -2.424491 0.085993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.429391 1.405434 0.000000 4 C 2.799118 2.428417 1.408561 0.000000 5 C 2.419850 2.797798 2.433484 1.400826 0.000000 6 C 1.399499 2.423226 2.808919 2.425046 1.396109 7 H 4.197690 2.981770 2.123132 3.004710 4.218261 8 H 1.089262 2.156053 3.415335 3.888378 3.406432 9 H 2.153863 1.088365 2.165077 3.416914 3.886145 10 C 3.648981 2.350093 1.407913 2.519288 3.763342 11 C 4.191135 3.785342 2.558614 1.422268 2.305008 12 H 3.406620 3.887265 3.420748 2.161653 1.089500 13 H 2.160778 3.408865 3.897343 3.411250 2.157672 14 H 4.771598 4.611818 3.505596 2.186824 2.518199 15 S 5.319157 4.215841 2.990016 3.275894 4.615832 16 O 5.176164 4.378358 3.086087 2.745012 3.900728 17 O 6.391924 5.231470 3.966111 4.215935 5.598386 18 H 4.792154 4.284451 3.041982 2.201323 3.085836 19 H 3.923414 2.528982 2.146256 3.455497 4.576874 6 7 8 9 10 6 C 0.000000 7 H 4.698689 0.000000 8 H 2.159941 5.021128 0.000000 9 H 3.407302 3.114431 2.478060 0.000000 10 C 4.201540 1.112913 4.502024 2.535041 0.000000 11 C 3.615398 3.380336 5.277334 4.701020 3.156191 12 H 2.156218 5.053332 4.305092 4.975601 4.666957 13 H 1.088439 5.754217 2.487721 4.304353 5.288104 14 H 3.914113 4.488762 5.830946 5.597953 4.223323 15 S 5.486432 2.856577 6.273936 4.548103 2.300000 16 O 4.985715 3.621956 6.206209 4.998746 3.029677 17 O 6.548170 3.029812 7.353889 5.488887 2.996579 18 H 4.307057 3.172792 5.852993 5.105561 3.319891 19 H 4.763607 1.757347 4.580218 2.235415 1.105899 11 12 13 14 15 11 C 0.000000 12 H 2.460984 0.000000 13 H 4.454861 2.483032 0.000000 14 H 1.108772 2.185390 4.555018 0.000000 15 S 3.132760 5.188479 6.523950 3.909197 0.000000 16 O 2.290000 4.231583 5.921764 2.756928 1.435886 17 O 3.747427 6.095228 7.592744 4.525282 1.464959 18 H 1.107036 3.218416 5.136883 1.803775 3.408382 19 H 4.227474 5.555284 5.825797 5.268723 2.832162 16 17 18 19 16 O 0.000000 17 O 2.437878 0.000000 18 H 2.860406 3.590202 0.000000 19 H 3.802022 3.512794 4.424501 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 3.036158 -0.909535 -0.233683 2 6 0 1.776819 -1.484976 -0.058817 3 6 0 0.652350 -0.673833 0.171101 4 6 0 0.806752 0.725890 0.202432 5 6 0 2.073781 1.295809 0.023151 6 6 0 3.187835 0.480920 -0.186517 7 1 0 -0.693825 -1.463646 1.610440 8 1 0 3.903881 -1.545020 -0.406042 9 1 0 1.668371 -2.567387 -0.092929 10 6 0 -0.500471 -1.404752 0.516036 11 6 0 -0.102424 1.723319 0.651185 12 1 0 2.190951 2.378767 0.045164 13 1 0 4.171989 0.926666 -0.318618 14 1 0 0.063981 2.777393 0.350162 15 16 0 -2.239061 -0.271555 -0.475512 16 8 0 -1.728946 1.029842 -0.804018 17 8 0 -3.273887 -0.270915 0.561425 18 1 0 -0.493348 1.701889 1.686679 19 1 0 -0.549155 -2.452247 0.164755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2550215 0.6338477 0.5353003 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2320872790 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) = 0.690357943797E-01 A.U. after 24 cycles NFock= 23 Conv=0.71D-08 -V/T= 1.0020 ********************************************************************** 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 -- -1.16160 -1.12485 -1.04036 -1.02368 -1.00767 Alpha occ. eigenvalues -- -0.89695 -0.84476 -0.79894 -0.73824 -0.71154 Alpha occ. eigenvalues -- -0.63567 -0.60279 -0.59743 -0.56401 -0.53950 Alpha occ. eigenvalues -- -0.53662 -0.52486 -0.52031 -0.51619 -0.49995 Alpha occ. eigenvalues -- -0.47470 -0.46255 -0.45951 -0.42066 -0.40782 Alpha occ. eigenvalues -- -0.38213 -0.37920 -0.34681 -0.28902 Alpha virt. eigenvalues -- -0.07121 -0.00518 0.00194 0.02679 0.06413 Alpha virt. eigenvalues -- 0.08036 0.08872 0.12520 0.13948 0.15884 Alpha virt. eigenvalues -- 0.16292 0.16528 0.17128 0.17732 0.18026 Alpha virt. eigenvalues -- 0.18247 0.19408 0.19867 0.20822 0.21325 Alpha virt. eigenvalues -- 0.21514 0.21862 0.24245 0.27301 0.28145 Alpha virt. eigenvalues -- 0.28681 0.29371 0.32667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047884 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.272968 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.758301 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164684 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.082489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221395 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.803276 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857422 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834383 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.646735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.971487 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855407 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.843083 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856357 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.719272 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.676098 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.708766 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847721 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.832272 Mulliken charges: 1 1 C -0.047884 2 C -0.272968 3 C 0.241699 4 C -0.164684 5 C -0.082489 6 C -0.221395 7 H 0.196724 8 H 0.142578 9 H 0.165617 10 C -0.646735 11 C 0.028513 12 H 0.144593 13 H 0.156917 14 H 0.143643 15 S 1.280728 16 O -0.676098 17 O -0.708766 18 H 0.152279 19 H 0.167728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094694 2 C -0.107351 3 C 0.241699 4 C -0.164684 5 C 0.062104 6 C -0.064477 10 C -0.282283 11 C 0.324435 15 S 1.280728 16 O -0.676098 17 O -0.708766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0451 Y= 0.3655 Z= -0.1107 Tot= 5.0595 N-N= 3.342320872790D+02 E-N=-5.971784535910D+02 KE=-3.413105231864D+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 -0.016902953 -0.023934332 -0.001102168 2 6 0.046950915 -0.000984271 -0.020872453 3 6 -0.018936602 -0.010889050 0.014403880 4 6 -0.031320576 0.025617996 0.023194515 5 6 0.052584125 -0.005084195 -0.023771493 6 6 -0.009893380 0.029132604 0.002390854 7 1 -0.014550051 0.012343845 -0.015639906 8 1 0.000835812 -0.000240514 0.001265393 9 1 0.000529435 -0.000493831 0.000287645 10 6 -0.024760608 0.001091871 0.005612476 11 6 0.004455143 -0.005889744 0.003120093 12 1 0.002621622 0.000910289 -0.000438510 13 1 0.000075478 -0.000139164 0.001191940 14 1 -0.008794455 -0.010390791 -0.005514397 15 16 -0.011106809 -0.038266305 0.032631520 16 8 0.042119657 0.036903385 0.011429602 17 8 0.009471677 -0.010647649 -0.006833644 18 1 -0.018281335 -0.009974374 -0.020502762 19 1 -0.005097096 0.010934231 -0.000852584 ------------------------------------------------------------------- Cartesian Forces: Max 0.052584125 RMS 0.018441428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043776356 RMS 0.011327755 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 --- 0.01219 0.01971 0.02028 0.02074 0.02088 Eigenvalues --- 0.02104 0.02117 0.02119 0.02129 0.02137 Eigenvalues --- 0.02468 0.05404 0.06346 0.06492 0.07233 Eigenvalues --- 0.08070 0.09152 0.10003 0.11016 0.11217 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16724 Eigenvalues --- 0.20173 0.21999 0.22036 0.22711 0.23625 Eigenvalues --- 0.24283 0.32294 0.32730 0.32916 0.33038 Eigenvalues --- 0.34870 0.34898 0.34994 0.35002 0.39133 Eigenvalues --- 0.41017 0.41537 0.43059 0.44466 0.45290 Eigenvalues --- 0.45847 0.46184 0.89559 0.984171000.00000 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=-4.12326754D-02 EMin= 1.21855074D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.07972266 RMS(Int)= 0.00432092 Iteration 2 RMS(Cart)= 0.00437187 RMS(Int)= 0.00145620 Iteration 3 RMS(Cart)= 0.00001477 RMS(Int)= 0.00145614 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145614 Iteration 1 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.01489 0.00000 -0.02910 -0.02930 2.60797 R2 2.64467 0.01673 0.00000 0.03027 0.02982 2.67449 R3 2.05841 0.00063 0.00000 0.00153 0.00153 2.05994 R4 2.65589 0.03586 0.00000 0.07037 0.07061 2.72649 R5 2.05671 0.00042 0.00000 0.00101 0.00101 2.05772 R6 2.66180 0.01916 0.00000 0.04250 0.04306 2.70486 R7 2.66057 0.01910 0.00000 0.03888 0.03899 2.69956 R8 2.64718 0.04378 0.00000 0.08498 0.08517 2.73234 R9 2.68770 -0.00894 0.00000 -0.01585 -0.01583 2.67187 R10 2.63826 -0.01818 0.00000 -0.03487 -0.03513 2.60313 R11 2.05886 0.00120 0.00000 0.00294 0.00294 2.06179 R12 2.05685 -0.00009 0.00000 -0.00021 -0.00021 2.05664 R13 2.10310 -0.01304 0.00000 -0.03405 -0.03405 2.06905 R14 4.34637 -0.03463 0.00000 0.00000 0.00000 4.34637 R15 2.08985 -0.00977 0.00000 -0.02499 -0.02499 2.06486 R16 2.09528 -0.01004 0.00000 -0.02591 -0.02591 2.06936 R17 4.32747 -0.03024 0.00000 0.00000 0.00000 4.32747 R18 2.09200 -0.01157 0.00000 -0.02969 -0.02969 2.06231 R19 2.71343 0.03450 0.00000 0.02954 0.02942 2.74285 R20 2.76837 -0.01159 0.00000 -0.01176 -0.01176 2.75661 A1 2.09814 0.00438 0.00000 0.00719 0.00675 2.10489 A2 2.09222 -0.00190 0.00000 -0.00223 -0.00201 2.09021 A3 2.09282 -0.00248 0.00000 -0.00496 -0.00474 2.08808 A4 2.09960 0.00726 0.00000 0.02195 0.02223 2.12183 A5 2.08986 -0.00417 0.00000 -0.01355 -0.01369 2.07616 A6 2.09370 -0.00310 0.00000 -0.00846 -0.00862 2.08507 A7 2.08227 -0.01145 0.00000 -0.03021 -0.03024 2.05203 A8 1.97749 0.01752 0.00000 0.06406 0.06261 2.04010 A9 2.21455 -0.00537 0.00000 -0.02510 -0.02578 2.18876 A10 2.09508 -0.00718 0.00000 -0.01424 -0.01434 2.08074 A11 2.25731 -0.01349 0.00000 -0.05072 -0.05181 2.20549 A12 1.91055 0.02165 0.00000 0.07934 0.07804 1.98859 A13 2.09845 0.00457 0.00000 0.01410 0.01425 2.11269 A14 2.09334 0.00033 0.00000 0.00529 0.00517 2.09852 A15 2.09139 -0.00489 0.00000 -0.01937 -0.01947 2.07192 A16 2.09265 0.00240 0.00000 0.00094 0.00041 2.09306 A17 2.09530 -0.00123 0.00000 -0.00063 -0.00038 2.09493 A18 2.09521 -0.00117 0.00000 -0.00031 -0.00005 2.09516 A19 1.99397 0.01014 0.00000 0.06887 0.06859 2.06256 A20 1.83128 0.01050 0.00000 0.02418 0.02503 1.85631 A21 2.03752 -0.00302 0.00000 0.00665 0.00554 2.04305 A22 1.89513 -0.01649 0.00000 -0.08803 -0.08871 1.80642 A23 1.82822 0.00489 0.00000 0.03214 0.02726 1.85548 A24 1.87178 -0.00903 0.00000 -0.06289 -0.06340 1.80838 A25 2.07727 -0.00206 0.00000 0.01859 0.01431 2.09158 A26 1.61197 0.00990 0.00000 0.01285 0.01409 1.62606 A27 2.10283 0.00890 0.00000 0.05677 0.05278 2.15561 A28 1.79463 -0.00997 0.00000 -0.07597 -0.07623 1.71839 A29 1.90218 0.00469 0.00000 0.03948 0.03115 1.93333 A30 1.91528 -0.01891 0.00000 -0.11768 -0.11708 1.79820 A31 1.85108 -0.00667 0.00000 -0.03808 -0.03825 1.81283 A32 1.80188 -0.00774 0.00000 -0.02795 -0.02730 1.77458 A33 1.99599 0.00995 0.00000 0.06075 0.06022 2.05621 A34 1.96212 0.00162 0.00000 0.00281 0.00192 1.96404 D1 -0.00435 -0.00176 0.00000 -0.02547 -0.02619 -0.03054 D2 -3.13724 -0.00137 0.00000 -0.01751 -0.01813 3.12781 D3 3.13576 -0.00149 0.00000 -0.02243 -0.02269 3.11307 D4 0.00286 -0.00111 0.00000 -0.01446 -0.01464 -0.01177 D5 -0.01091 0.00015 0.00000 0.00219 0.00213 -0.00878 D6 3.13661 0.00023 0.00000 0.00416 0.00467 3.14128 D7 3.13217 -0.00011 0.00000 -0.00086 -0.00136 3.13081 D8 -0.00349 -0.00004 0.00000 0.00111 0.00117 -0.00232 D9 0.01704 0.00123 0.00000 0.01829 0.01840 0.03545 D10 -2.99151 -0.00357 0.00000 -0.04519 -0.04588 -3.03739 D11 -3.13327 0.00083 0.00000 0.01028 0.01029 -3.12298 D12 0.14136 -0.00396 0.00000 -0.05320 -0.05400 0.08736 D13 -0.01463 0.00079 0.00000 0.01171 0.01181 -0.00282 D14 -2.91725 -0.00783 0.00000 -0.08266 -0.07967 -2.99692 D15 2.97406 0.00809 0.00000 0.09197 0.08947 3.06353 D16 0.07144 -0.00052 0.00000 -0.00240 -0.00201 0.06943 D17 1.69879 0.01314 0.00000 0.16217 0.16304 1.86183 D18 -2.51094 0.00542 0.00000 0.10806 0.10847 -2.40247 D19 -0.44195 -0.00016 0.00000 0.05004 0.04964 -0.39231 D20 -1.29768 0.00825 0.00000 0.09257 0.09270 -1.20498 D21 0.77578 0.00053 0.00000 0.03846 0.03813 0.81391 D22 2.84477 -0.00505 0.00000 -0.01956 -0.02070 2.82407 D23 -0.00047 -0.00214 0.00000 -0.03441 -0.03506 -0.03553 D24 3.13888 -0.00111 0.00000 -0.02064 -0.02132 3.11756 D25 2.94570 0.00116 0.00000 0.02849 0.03053 2.97623 D26 -0.19813 0.00219 0.00000 0.04226 0.04426 -0.15387 D27 -2.84911 0.00740 0.00000 0.05313 0.05445 -2.79466 D28 -0.99775 0.00124 0.00000 -0.02376 -0.02320 -1.02095 D29 1.00260 -0.01210 0.00000 -0.13881 -0.14027 0.86233 D30 0.51156 0.00215 0.00000 -0.02504 -0.02383 0.48773 D31 2.36292 -0.00401 0.00000 -0.10193 -0.10149 2.26144 D32 -1.91991 -0.01735 0.00000 -0.21698 -0.21856 -2.13847 D33 0.01330 0.00176 0.00000 0.02768 0.02842 0.04172 D34 -3.13423 0.00168 0.00000 0.02571 0.02589 -3.10834 D35 -3.12606 0.00072 0.00000 0.01390 0.01486 -3.11120 D36 0.00961 0.00065 0.00000 0.01193 0.01232 0.02193 D37 -0.29400 -0.00484 0.00000 -0.03302 -0.03287 -0.32687 D38 -2.39846 -0.00948 0.00000 -0.07162 -0.07172 -2.47018 D39 1.84484 0.00436 0.00000 0.01535 0.01360 1.85844 D40 -0.25963 -0.00028 0.00000 -0.02325 -0.02525 -0.28487 D41 -2.47169 -0.00231 0.00000 -0.02050 -0.01900 -2.49069 D42 1.70702 -0.00695 0.00000 -0.05911 -0.05785 1.64918 D43 1.17977 0.00866 0.00000 0.06694 0.06748 1.24725 D44 -3.00056 0.00756 0.00000 0.07620 0.07296 -2.92760 D45 -0.97842 -0.00023 0.00000 0.03249 0.03577 -0.94264 D46 -0.52843 0.00134 0.00000 -0.00146 -0.00057 -0.52900 D47 1.44514 -0.00708 0.00000 -0.02793 -0.02875 1.41639 Item Value Threshold Converged? Maximum Force 0.043866 0.000450 NO RMS Force 0.010448 0.000300 NO Maximum Displacement 0.303848 0.001800 NO RMS Displacement 0.078496 0.001200 NO Predicted change in Energy=-2.620688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029249 -0.936042 -0.201247 2 6 0 1.774470 -1.487173 -0.038771 3 6 0 0.620428 -0.668299 0.242836 4 6 0 0.812749 0.748712 0.304931 5 6 0 2.135489 1.291544 0.089753 6 6 0 3.215184 0.465243 -0.131692 7 1 0 -0.962590 -1.365364 1.556147 8 1 0 3.885325 -1.584873 -0.386747 9 1 0 1.659970 -2.567665 -0.110377 10 6 0 -0.603263 -1.350495 0.522000 11 6 0 -0.139058 1.706329 0.724605 12 1 0 2.296781 2.370399 0.111069 13 1 0 4.208877 0.889910 -0.260899 14 1 0 -0.020076 2.755791 0.435418 15 16 0 -2.252668 -0.208812 -0.603177 16 8 0 -1.656094 1.086191 -0.874811 17 8 0 -3.353975 -0.263987 0.351806 18 1 0 -0.709967 1.622455 1.650900 19 1 0 -0.698372 -2.373248 0.149339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380078 0.000000 3 C 2.464004 1.442799 0.000000 4 C 2.829751 2.458093 1.431350 0.000000 5 C 2.417774 2.805017 2.481900 1.445894 0.000000 6 C 1.415277 2.428214 2.856212 2.458189 1.377517 7 H 4.382640 3.170188 2.171781 3.030955 4.336769 8 H 1.090072 2.141575 3.449062 3.919791 3.400405 9 H 2.131989 1.088899 2.193855 3.447988 3.893542 10 C 3.726929 2.446784 1.428546 2.541432 3.829878 11 C 4.228179 3.800366 2.539247 1.413892 2.397634 12 H 3.400971 3.895654 3.472925 2.206763 1.091053 13 H 2.174668 3.409722 3.944455 3.445836 2.140842 14 H 4.830462 4.631197 3.488800 2.176922 2.628681 15 S 5.346874 4.262699 3.030107 3.337408 4.689045 16 O 5.147383 4.369202 3.083816 2.756967 3.917736 17 O 6.442288 5.286746 3.996401 4.288280 5.711616 18 H 4.894700 4.324025 3.000025 2.212176 3.262407 19 H 4.010440 2.633526 2.157505 3.471934 4.633035 6 7 8 9 10 6 C 0.000000 7 H 4.863509 0.000000 8 H 2.171892 5.227361 0.000000 9 H 3.408472 3.331764 2.448360 0.000000 10 C 4.278406 1.094896 4.585648 2.646436 0.000000 11 C 3.677565 3.287090 5.316274 4.711764 3.098500 12 H 2.128854 5.164075 4.291325 4.983879 4.735416 13 H 1.088330 5.927224 2.499014 4.298187 5.365541 14 H 4.004389 4.373589 5.896564 5.608889 4.148395 15 S 5.529382 2.768500 6.294072 4.595191 2.300000 16 O 4.966604 3.521452 6.170908 4.993126 2.999495 17 O 6.627172 2.895201 7.395787 5.537165 2.962412 18 H 4.463584 2.999976 5.962857 5.125993 3.181860 19 H 4.842719 1.750643 4.681795 2.380552 1.092678 11 12 13 14 15 11 C 0.000000 12 H 2.598216 0.000000 13 H 4.532361 2.446696 0.000000 14 H 1.095060 2.370982 4.674442 0.000000 15 S 3.146127 5.278254 6.563224 3.853832 0.000000 16 O 2.290000 4.271577 5.900279 2.679705 1.451454 17 O 3.789038 6.239310 7.674869 4.498992 1.458737 18 H 1.091326 3.459917 5.327909 1.799388 3.288515 19 H 4.157728 5.610222 5.907418 5.181598 2.768916 16 17 18 19 16 O 0.000000 17 O 2.492061 0.000000 18 H 2.749900 3.498155 0.000000 19 H 3.732804 3.397381 4.268543 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 3.043021 -0.940216 -0.269249 2 6 0 1.797909 -1.495417 -0.054625 3 6 0 0.648975 -0.678165 0.251507 4 6 0 0.834459 0.740787 0.282087 5 6 0 2.145761 1.287135 0.012641 6 6 0 3.222474 0.463109 -0.230721 7 1 0 -0.884356 -1.360630 1.629828 8 1 0 3.896357 -1.587420 -0.472231 9 1 0 1.687783 -2.577640 -0.103274 10 6 0 -0.560305 -1.362155 0.583986 11 6 0 -0.108555 1.700354 0.716883 12 1 0 2.300962 2.367089 0.009478 13 1 0 4.208566 0.890992 -0.401017 14 1 0 -0.005956 2.745154 0.405396 15 16 0 -2.253893 -0.249985 -0.504517 16 8 0 -1.674919 1.043312 -0.818987 17 8 0 -3.321910 -0.294342 0.488097 18 1 0 -0.647279 1.629776 1.663344 19 1 0 -0.661593 -2.391900 0.232828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2409478 0.6196843 0.5282264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7768312943 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001083 0.003042 0.003830 Ang= -0.57 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) = 0.395789950693E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015111302 -0.017738146 0.000115639 2 6 0.015614779 0.006476723 -0.014001453 3 6 -0.019194220 -0.015415625 0.015331375 4 6 -0.013752533 0.021567248 0.020802939 5 6 0.014728771 -0.009226996 -0.016096750 6 6 -0.008920179 0.020333473 0.001977745 7 1 -0.009616531 0.012998050 -0.010563392 8 1 0.001201284 0.000642850 0.000879531 9 1 -0.002579135 0.000429902 0.001012612 10 6 0.011058762 0.012673662 -0.005312060 11 6 0.014772851 -0.012575380 -0.006356138 12 1 -0.003286974 -0.000309061 0.000877089 13 1 0.000771508 -0.001285391 0.000582878 14 1 -0.002541246 -0.004975421 -0.003007303 15 16 -0.003586022 -0.018726102 0.023272858 16 8 0.025168155 0.016678862 0.014292419 17 8 0.009349320 -0.005966051 -0.007078553 18 1 -0.013163897 -0.010231279 -0.015730532 19 1 -0.000913392 0.004648682 -0.000998905 ------------------------------------------------------------------- Cartesian Forces: Max 0.025168155 RMS 0.011787612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026165289 RMS 0.006891452 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= -2.95D-02 DEPred=-2.62D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 5.0454D-01 1.5607D+00 Trust test= 1.12D+00 RLast= 5.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01207 0.01743 0.01992 0.02075 0.02092 Eigenvalues --- 0.02104 0.02117 0.02119 0.02129 0.02141 Eigenvalues --- 0.02410 0.05051 0.05538 0.06622 0.06836 Eigenvalues --- 0.07947 0.09244 0.10066 0.11273 0.11706 Eigenvalues --- 0.15110 0.15998 0.16000 0.16000 0.16307 Eigenvalues --- 0.18813 0.21167 0.21994 0.22531 0.23838 Eigenvalues --- 0.24515 0.31632 0.32583 0.32821 0.33009 Eigenvalues --- 0.34875 0.34897 0.34994 0.35003 0.38509 Eigenvalues --- 0.40696 0.41512 0.42637 0.44376 0.45583 Eigenvalues --- 0.45775 0.62216 0.89144 0.984431000.00000 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=-2.94885650D-02 EMin= 1.20663605D-02 Quartic linear search produced a step of 1.09573. Iteration 1 RMS(Cart)= 0.11042523 RMS(Int)= 0.03139928 Iteration 2 RMS(Cart)= 0.03250966 RMS(Int)= 0.00623689 Iteration 3 RMS(Cart)= 0.00164062 RMS(Int)= 0.00599768 Iteration 4 RMS(Cart)= 0.00000873 RMS(Int)= 0.00599768 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00599768 Iteration 1 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60797 -0.01356 -0.03210 -0.02999 -0.06258 2.54539 R2 2.67449 0.01175 0.03267 0.02612 0.05755 2.73204 R3 2.05994 0.00041 0.00168 0.00097 0.00265 2.06258 R4 2.72649 0.00200 0.07737 -0.03710 0.04087 2.76736 R5 2.05772 -0.00022 0.00111 -0.00167 -0.00056 2.05716 R6 2.70486 0.00113 0.04719 -0.02563 0.02287 2.72773 R7 2.69956 -0.02128 0.04272 -0.10615 -0.06300 2.63656 R8 2.73234 0.00272 0.09332 -0.04330 0.05057 2.78292 R9 2.67187 -0.02413 -0.01734 -0.08454 -0.10223 2.56964 R10 2.60313 -0.01241 -0.03850 -0.02208 -0.06134 2.54179 R11 2.06179 -0.00077 0.00322 -0.00546 -0.00225 2.05954 R12 2.05664 0.00013 -0.00023 0.00075 0.00053 2.05717 R13 2.06905 -0.00700 -0.03731 -0.01388 -0.05119 2.01786 R14 4.34637 -0.02617 0.00000 0.00000 0.00000 4.34637 R15 2.06486 -0.00393 -0.02738 -0.00374 -0.03111 2.03375 R16 2.06936 -0.00425 -0.02839 -0.00490 -0.03329 2.03607 R17 4.32747 -0.02490 0.00000 0.00000 0.00000 4.32747 R18 2.06231 -0.00568 -0.03253 -0.00950 -0.04203 2.02028 R19 2.74285 0.01157 0.03224 0.00253 0.03448 2.77733 R20 2.75661 -0.01147 -0.01288 -0.01487 -0.02775 2.72886 A1 2.10489 0.00003 0.00739 -0.00404 0.00222 2.10711 A2 2.09021 0.00122 -0.00220 0.01269 0.01105 2.10126 A3 2.08808 -0.00125 -0.00519 -0.00865 -0.01330 2.07478 A4 2.12183 0.00123 0.02436 -0.01118 0.01386 2.13569 A5 2.07616 0.00223 -0.01501 0.03382 0.01841 2.09457 A6 2.08507 -0.00346 -0.00945 -0.02276 -0.03267 2.05240 A7 2.05203 -0.00079 -0.03314 0.01744 -0.01635 2.03568 A8 2.04010 0.00205 0.06861 -0.00802 0.05542 2.09552 A9 2.18876 -0.00106 -0.02825 -0.00587 -0.03832 2.15045 A10 2.08074 -0.00135 -0.01571 0.00418 -0.01281 2.06794 A11 2.20549 -0.00666 -0.05677 -0.01807 -0.08081 2.12469 A12 1.98859 0.00844 0.08551 0.02219 0.10187 2.09046 A13 2.11269 0.00103 0.01561 -0.00632 0.00994 2.12263 A14 2.09852 -0.00394 0.00567 -0.03702 -0.03195 2.06657 A15 2.07192 0.00290 -0.02134 0.04323 0.02148 2.09340 A16 2.09306 -0.00022 0.00045 -0.00118 -0.00217 2.09089 A17 2.09493 -0.00134 -0.00041 -0.01282 -0.01254 2.08239 A18 2.09516 0.00155 -0.00005 0.01401 0.01468 2.10985 A19 2.06256 0.00516 0.07516 0.03111 0.10137 2.16393 A20 1.85631 0.00802 0.02743 0.00102 0.03097 1.88728 A21 2.04305 -0.00245 0.00607 -0.00282 -0.00335 2.03971 A22 1.80642 -0.01197 -0.09720 -0.07637 -0.17268 1.63374 A23 1.85548 0.00423 0.02987 0.04846 0.05824 1.91371 A24 1.80838 -0.00596 -0.06947 -0.02224 -0.09121 1.71716 A25 2.09158 -0.00095 0.01568 0.01159 0.00760 2.09918 A26 1.62606 0.00604 0.01543 -0.00866 0.00961 1.63567 A27 2.15561 0.00275 0.05784 0.00736 0.04196 2.19758 A28 1.71839 -0.00598 -0.08353 -0.02545 -0.10720 1.61119 A29 1.93333 0.00380 0.03413 0.04566 0.04640 1.97973 A30 1.79820 -0.01274 -0.12829 -0.10346 -0.22689 1.57131 A31 1.81283 -0.00625 -0.04192 -0.02803 -0.07076 1.74207 A32 1.77458 -0.00416 -0.02991 -0.01710 -0.04361 1.73097 A33 2.05621 0.00647 0.06598 0.02498 0.08822 2.14443 A34 1.96404 -0.00190 0.00210 -0.01607 -0.01641 1.94763 D1 -0.03054 -0.00112 -0.02869 -0.01947 -0.05041 -0.08095 D2 3.12781 -0.00069 -0.01987 -0.01062 -0.03167 3.09613 D3 3.11307 -0.00105 -0.02486 -0.01820 -0.04418 3.06889 D4 -0.01177 -0.00061 -0.01604 -0.00936 -0.02544 -0.03721 D5 -0.00878 0.00017 0.00234 0.00433 0.00613 -0.00265 D6 3.14128 0.00012 0.00511 0.00298 0.00956 -3.13234 D7 3.13081 0.00010 -0.00149 0.00310 0.00001 3.13082 D8 -0.00232 0.00005 0.00128 0.00174 0.00344 0.00112 D9 0.03545 0.00073 0.02017 0.01258 0.03430 0.06974 D10 -3.03739 -0.00217 -0.05028 -0.04027 -0.09215 -3.12955 D11 -3.12298 0.00035 0.01127 0.00423 0.01646 -3.10653 D12 0.08736 -0.00255 -0.05917 -0.04863 -0.10999 -0.02263 D13 -0.00282 0.00049 0.01294 0.00911 0.02153 0.01872 D14 -2.99692 -0.00399 -0.08730 -0.06556 -0.14135 -3.13827 D15 3.06353 0.00380 0.09804 0.06698 0.15646 -3.06319 D16 0.06943 -0.00069 -0.00220 -0.00769 -0.00642 0.06301 D17 1.86183 0.01162 0.17865 0.19616 0.37821 2.24004 D18 -2.40247 0.00526 0.11886 0.11764 0.23544 -2.16703 D19 -0.39231 0.00202 0.05439 0.08881 0.14080 -0.25151 D20 -1.20498 0.00844 0.10158 0.13766 0.24178 -0.96320 D21 0.81391 0.00208 0.04178 0.05913 0.09900 0.91291 D22 2.82407 -0.00116 -0.02269 0.03031 0.00437 2.82844 D23 -0.03553 -0.00141 -0.03842 -0.02455 -0.06481 -0.10034 D24 3.11756 -0.00074 -0.02336 -0.01331 -0.03964 3.07792 D25 2.97623 0.00141 0.03345 0.03806 0.08011 3.05633 D26 -0.15387 0.00207 0.04850 0.04930 0.10528 -0.04859 D27 -2.79466 0.00289 0.05967 -0.00438 0.05737 -2.73728 D28 -1.02095 -0.00065 -0.02542 -0.03720 -0.06066 -1.08160 D29 0.86233 -0.01125 -0.15370 -0.16861 -0.32544 0.53690 D30 0.48773 -0.00075 -0.02612 -0.07456 -0.09901 0.38872 D31 2.26144 -0.00428 -0.11120 -0.10737 -0.21704 2.04440 D32 -2.13847 -0.01489 -0.23948 -0.23879 -0.48182 -2.62029 D33 0.04172 0.00108 0.03114 0.01771 0.05157 0.09329 D34 -3.10834 0.00113 0.02837 0.01893 0.04795 -3.06039 D35 -3.11120 0.00038 0.01628 0.00613 0.02567 -3.08553 D36 0.02193 0.00042 0.01350 0.00735 0.02205 0.04398 D37 -0.32687 -0.00224 -0.03602 -0.04239 -0.07813 -0.40500 D38 -2.47018 -0.00509 -0.07859 -0.05139 -0.13152 -2.60171 D39 1.85844 0.00142 0.01490 -0.04628 -0.03661 1.82183 D40 -0.28487 -0.00144 -0.02766 -0.05528 -0.09000 -0.37487 D41 -2.49069 -0.00026 -0.02082 -0.02814 -0.04247 -2.53316 D42 1.64918 -0.00311 -0.06338 -0.03714 -0.09586 1.55332 D43 1.24725 0.00308 0.07394 0.02856 0.10570 1.35295 D44 -2.92760 0.00243 0.07994 0.03474 0.10130 -2.82630 D45 -0.94264 0.00120 0.03920 0.04771 0.09645 -0.84619 D46 -0.52900 0.00210 -0.00063 0.01926 0.02150 -0.50751 D47 1.41639 -0.00410 -0.03150 -0.00849 -0.04374 1.37265 Item Value Threshold Converged? Maximum Force 0.023251 0.000450 NO RMS Force 0.005920 0.000300 NO Maximum Displacement 0.469755 0.001800 NO RMS Displacement 0.132349 0.001200 NO Predicted change in Energy=-2.859682D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007117 -0.946738 -0.265698 2 6 0 1.790730 -1.473899 -0.027343 3 6 0 0.651905 -0.657131 0.397522 4 6 0 0.867822 0.768426 0.466266 5 6 0 2.188833 1.297757 0.087508 6 6 0 3.217501 0.482361 -0.206011 7 1 0 -1.145098 -1.116780 1.542865 8 1 0 3.850070 -1.593643 -0.515214 9 1 0 1.635616 -2.547663 -0.116928 10 6 0 -0.583807 -1.255704 0.645165 11 6 0 -0.116954 1.623223 0.851721 12 1 0 2.332256 2.378127 0.081759 13 1 0 4.208179 0.884240 -0.411239 14 1 0 -0.084300 2.658577 0.555316 15 16 0 -2.158402 -0.218491 -0.671968 16 8 0 -1.487279 1.069441 -0.897461 17 8 0 -3.309258 -0.362450 0.188320 18 1 0 -0.905014 1.402641 1.539653 19 1 0 -0.717459 -2.261678 0.286847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.463890 1.464426 0.000000 4 C 2.837982 2.474557 1.443454 0.000000 5 C 2.414975 2.802455 2.505962 1.472657 0.000000 6 C 1.445734 2.427869 2.871407 2.460646 1.345059 7 H 4.532186 3.348459 2.179979 2.960560 4.366137 8 H 1.091473 2.119725 3.455198 3.928927 3.388683 9 H 2.113316 1.088602 2.192363 3.453414 3.890385 10 C 3.717508 2.477560 1.395207 2.497266 3.810339 11 C 4.196802 3.742216 2.448971 1.359793 2.450837 12 H 3.410409 3.891434 3.483688 2.209876 1.089863 13 H 2.194587 3.398861 3.959420 3.455635 2.120732 14 H 4.819670 4.575215 3.400121 2.118287 2.690317 15 S 5.232397 4.193714 3.038756 3.380475 4.666290 16 O 4.966256 4.239225 3.038773 2.738040 3.812622 17 O 6.359568 5.224146 3.977614 4.336373 5.744167 18 H 4.907508 4.242286 2.823317 2.167334 3.419300 19 H 3.988337 2.647701 2.112339 3.424447 4.599548 6 7 8 9 10 6 C 0.000000 7 H 4.964685 0.000000 8 H 2.192154 5.423540 0.000000 9 H 3.419260 3.540440 2.443888 0.000000 10 C 4.265596 1.067808 4.595644 2.678766 0.000000 11 C 3.679532 3.007055 5.287155 4.626670 2.923840 12 H 2.111966 5.142101 4.293610 4.978774 4.693142 13 H 1.088608 6.039883 2.505784 4.299145 5.353362 14 H 4.027086 4.043992 5.891237 5.524035 3.947047 15 S 5.441382 2.595996 6.165821 4.486389 2.300000 16 O 4.791421 3.294214 5.977075 4.842019 2.932961 17 O 6.593010 2.662216 7.298408 5.414805 2.904254 18 H 4.570491 2.530836 5.984230 4.980358 2.823133 19 H 4.822506 1.752498 4.685284 2.404534 1.076214 11 12 13 14 15 11 C 0.000000 12 H 2.676070 0.000000 13 H 4.565955 2.448231 0.000000 14 H 1.077442 2.478437 4.744247 0.000000 15 S 3.143413 5.241807 6.466633 3.753085 0.000000 16 O 2.290000 4.154562 5.719174 2.569877 1.469701 17 O 3.817564 6.272862 7.643661 4.434146 1.444053 18 H 1.069086 3.681976 5.497223 1.794399 3.015015 19 H 3.971415 5.556133 5.886087 4.968086 2.677733 16 17 18 19 16 O 0.000000 17 O 2.559070 0.000000 18 H 2.527762 3.274452 0.000000 19 H 3.618226 3.214684 3.877103 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 2.957390 -0.997946 -0.339312 2 6 0 1.746488 -1.504585 -0.037086 3 6 0 0.634307 -0.663609 0.410525 4 6 0 0.867274 0.760783 0.430381 5 6 0 2.176991 1.264530 -0.016384 6 6 0 3.184495 0.429797 -0.328378 7 1 0 -1.118944 -1.071145 1.640296 8 1 0 3.782848 -1.660953 -0.604554 9 1 0 1.576980 -2.578600 -0.090107 10 6 0 -0.596248 -1.241153 0.724818 11 6 0 -0.092221 1.636946 0.831311 12 1 0 2.330990 2.342644 -0.058292 13 1 0 4.169975 0.814667 -0.584840 14 1 0 -0.061228 2.663275 0.504860 15 16 0 -2.212779 -0.223097 -0.555957 16 8 0 -1.538429 1.050469 -0.844584 17 8 0 -3.328910 -0.330243 0.354021 18 1 0 -0.853697 1.444360 1.556576 19 1 0 -0.754610 -2.255082 0.400617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2304603 0.6292899 0.5447458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6414302032 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002117 0.004085 0.006487 Ang= 0.91 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) = 0.116924795495E-01 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0003 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 0.008538574 0.001535432 -0.002104587 2 6 -0.013168039 -0.003949392 -0.003343339 3 6 -0.009301677 -0.012725434 0.004286621 4 6 0.012263723 0.004134621 0.004824252 5 6 -0.013054579 0.004183536 -0.000432356 6 6 0.007384187 -0.004371711 -0.002682104 7 1 -0.008023266 0.010968708 0.001367355 8 1 0.001502454 0.001902827 -0.000210761 9 1 -0.002170664 -0.001123596 0.001158766 10 6 0.019982796 -0.000192524 -0.007428821 11 6 -0.000936005 0.007516767 -0.007749368 12 1 -0.003454665 0.001066682 0.001541443 13 1 0.000997262 -0.002234679 -0.000842358 14 1 0.000660861 0.006926238 0.002764742 15 16 0.006708807 0.011040957 0.004780886 16 8 -0.002161562 -0.010118424 0.010894729 17 8 0.004803287 -0.001092514 -0.004446605 18 1 -0.009170762 -0.005806406 -0.003021436 19 1 -0.001400733 -0.007661090 0.000642941 ------------------------------------------------------------------- Cartesian Forces: Max 0.019982796 RMS 0.006627879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014144750 RMS 0.004045514 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= -2.79D-02 DEPred=-2.86D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0992D+00 Trust test= 9.75D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01149 0.01701 0.01983 0.02078 0.02101 Eigenvalues --- 0.02113 0.02118 0.02122 0.02143 0.02183 Eigenvalues --- 0.02608 0.04737 0.05589 0.06062 0.06843 Eigenvalues --- 0.08080 0.09729 0.10280 0.11640 0.12101 Eigenvalues --- 0.13904 0.15951 0.15999 0.16002 0.16111 Eigenvalues --- 0.19409 0.20746 0.21965 0.22595 0.23830 Eigenvalues --- 0.24667 0.32327 0.32778 0.32922 0.33338 Eigenvalues --- 0.34877 0.34897 0.34994 0.35009 0.38938 Eigenvalues --- 0.41151 0.41776 0.42508 0.44382 0.45744 Eigenvalues --- 0.48093 0.62016 0.88832 0.994831000.00000 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=-9.46666225D-03 EMin= 1.14888725D-02 Quartic linear search produced a step of 0.23044. Iteration 1 RMS(Cart)= 0.07737978 RMS(Int)= 0.00630249 Iteration 2 RMS(Cart)= 0.00707282 RMS(Int)= 0.00166715 Iteration 3 RMS(Cart)= 0.00006350 RMS(Int)= 0.00166572 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00166572 Iteration 1 RMS(Cart)= 0.00004758 RMS(Int)= 0.00001522 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54539 0.01124 -0.01442 0.03057 0.01602 2.56141 R2 2.73204 0.00180 0.01326 0.00324 0.01624 2.74828 R3 2.06258 0.00008 0.00061 0.00018 0.00079 2.06338 R4 2.76736 -0.00326 0.00942 -0.00269 0.00681 2.77418 R5 2.05716 0.00132 -0.00013 0.00445 0.00432 2.06148 R6 2.72773 0.00968 0.00527 0.02901 0.03455 2.76228 R7 2.63656 -0.01414 -0.01452 -0.02419 -0.03873 2.59783 R8 2.78292 -0.00748 0.01165 -0.01213 -0.00031 2.78261 R9 2.56964 0.00804 -0.02356 0.03402 0.01048 2.58012 R10 2.54179 0.01259 -0.01413 0.03282 0.01854 2.56034 R11 2.05954 0.00059 -0.00052 0.00262 0.00210 2.06165 R12 2.05717 0.00024 0.00012 0.00068 0.00080 2.05797 R13 2.01786 0.00679 -0.01180 0.02436 0.01257 2.03043 R14 4.34637 -0.00501 0.00000 0.00000 0.00000 4.34637 R15 2.03375 0.00712 -0.00717 0.02395 0.01678 2.05053 R16 2.03607 0.00592 -0.00767 0.02017 0.01250 2.04857 R17 4.32747 -0.00885 0.00000 0.00000 0.00000 4.32747 R18 2.02028 0.00601 -0.00968 0.02086 0.01117 2.03145 R19 2.77733 -0.01306 0.00795 -0.01410 -0.00619 2.77114 R20 2.72886 -0.00637 -0.00639 -0.00678 -0.01318 2.71569 A1 2.10711 -0.00070 0.00051 0.00010 0.00040 2.10751 A2 2.10126 0.00286 0.00255 0.01552 0.01816 2.11942 A3 2.07478 -0.00216 -0.00306 -0.01564 -0.01860 2.05618 A4 2.13569 -0.00242 0.00319 -0.01018 -0.00686 2.12883 A5 2.09457 0.00353 0.00424 0.01708 0.02124 2.11581 A6 2.05240 -0.00112 -0.00753 -0.00672 -0.01433 2.03807 A7 2.03568 0.00309 -0.00377 0.01217 0.00834 2.04401 A8 2.09552 -0.00332 0.01277 -0.00687 0.00495 2.10047 A9 2.15045 0.00016 -0.00883 -0.00666 -0.01761 2.13284 A10 2.06794 0.00025 -0.00295 -0.00272 -0.00619 2.06174 A11 2.12469 -0.00016 -0.01862 0.00150 -0.01969 2.10500 A12 2.09046 -0.00012 0.02348 0.00066 0.02219 2.11265 A13 2.12263 -0.00051 0.00229 -0.00210 0.00048 2.12311 A14 2.06657 -0.00372 -0.00736 -0.01991 -0.02750 2.03907 A15 2.09340 0.00425 0.00495 0.02262 0.02738 2.12078 A16 2.09089 0.00030 -0.00050 0.00453 0.00380 2.09469 A17 2.08239 -0.00276 -0.00289 -0.01818 -0.02097 2.06142 A18 2.10985 0.00246 0.00338 0.01361 0.01710 2.12695 A19 2.16393 0.00140 0.02336 -0.01018 0.00819 2.17212 A20 1.88728 -0.00219 0.00714 -0.02841 -0.02172 1.86556 A21 2.03971 0.00063 -0.00077 0.03343 0.03011 2.06982 A22 1.63374 -0.00471 -0.03979 -0.04988 -0.08943 1.54431 A23 1.91371 0.00107 0.01342 0.01773 0.02520 1.93891 A24 1.71716 0.00207 -0.02102 0.01337 -0.00632 1.71085 A25 2.09918 0.00300 0.00175 0.02974 0.02668 2.12586 A26 1.63567 -0.00290 0.00221 -0.02275 -0.02053 1.61514 A27 2.19758 -0.00258 0.00967 -0.02273 -0.02077 2.17681 A28 1.61119 0.00334 -0.02470 0.03422 0.01004 1.62123 A29 1.97973 -0.00001 0.01069 -0.00236 0.00079 1.98051 A30 1.57131 -0.00342 -0.05228 -0.04591 -0.09851 1.47280 A31 1.74207 0.00400 -0.01631 0.01411 -0.00363 1.73843 A32 1.73097 -0.00046 -0.01005 -0.00607 -0.01505 1.71592 A33 2.14443 -0.00135 0.02033 0.00236 0.02244 2.16688 A34 1.94763 0.00111 -0.00378 0.00408 -0.00036 1.94726 D1 -0.08095 0.00011 -0.01162 0.00880 -0.00339 -0.08434 D2 3.09613 0.00026 -0.00730 0.00284 -0.00468 3.09145 D3 3.06889 0.00011 -0.01018 0.01206 0.00160 3.07049 D4 -0.03721 0.00026 -0.00586 0.00609 0.00031 -0.03690 D5 -0.00265 0.00006 0.00141 0.00519 0.00641 0.00377 D6 -3.13234 0.00023 0.00220 0.00885 0.01138 -3.12096 D7 3.13082 0.00009 0.00000 0.00212 0.00177 3.13259 D8 0.00112 0.00026 0.00079 0.00579 0.00674 0.00786 D9 0.06974 0.00027 0.00790 -0.00994 -0.00130 0.06844 D10 -3.12955 -0.00093 -0.02124 -0.03563 -0.05723 3.09641 D11 -3.10653 0.00022 0.00379 -0.00365 0.00062 -3.10591 D12 -0.02263 -0.00098 -0.02535 -0.02934 -0.05530 -0.07793 D13 0.01872 -0.00041 0.00496 -0.00105 0.00350 0.02222 D14 -3.13827 -0.00234 -0.03257 -0.04386 -0.07361 3.07130 D15 -3.06319 0.00095 0.03605 0.02550 0.05971 -3.00349 D16 0.06301 -0.00098 -0.00148 -0.01730 -0.01741 0.04560 D17 2.24004 0.00740 0.08716 0.16522 0.25339 2.49344 D18 -2.16703 0.00016 0.05425 0.07031 0.12372 -2.04332 D19 -0.25151 0.00162 0.03245 0.08596 0.11701 -0.13450 D20 -0.96320 0.00621 0.05572 0.13840 0.19549 -0.76770 D21 0.91291 -0.00104 0.02281 0.04349 0.06582 0.97873 D22 2.82844 0.00043 0.00101 0.05915 0.05911 2.88755 D23 -0.10034 0.00044 -0.01494 0.01427 -0.00097 -0.10131 D24 3.07792 -0.00024 -0.00914 -0.00533 -0.01492 3.06299 D25 3.05633 0.00233 0.01846 0.05621 0.07688 3.13321 D26 -0.04859 0.00165 0.02426 0.03661 0.06293 0.01434 D27 -2.73728 -0.00119 0.01322 -0.03721 -0.02375 -2.76104 D28 -1.08160 0.00133 -0.01398 -0.00742 -0.02164 -1.10324 D29 0.53690 -0.00527 -0.07499 -0.08312 -0.15786 0.37903 D30 0.38872 -0.00314 -0.02282 -0.08058 -0.10339 0.28533 D31 2.04440 -0.00062 -0.05001 -0.05080 -0.10128 1.94312 D32 -2.62029 -0.00722 -0.11103 -0.12650 -0.23750 -2.85779 D33 0.09329 -0.00020 0.01188 -0.01602 -0.00345 0.08984 D34 -3.06039 -0.00041 0.01105 -0.01996 -0.00888 -3.06927 D35 -3.08553 0.00033 0.00592 0.00299 0.00999 -3.07553 D36 0.04398 0.00012 0.00508 -0.00095 0.00457 0.04855 D37 -0.40500 -0.00169 -0.01801 -0.05428 -0.07318 -0.47818 D38 -2.60171 -0.00140 -0.03031 -0.05937 -0.09098 -2.69269 D39 1.82183 -0.00305 -0.00844 -0.09797 -0.10631 1.71551 D40 -0.37487 -0.00276 -0.02074 -0.10306 -0.12412 -0.49899 D41 -2.53316 -0.00256 -0.00979 -0.08730 -0.09565 -2.62881 D42 1.55332 -0.00227 -0.02209 -0.09239 -0.11345 1.43987 D43 1.35295 -0.00182 0.02436 -0.01730 0.00875 1.36171 D44 -2.82630 0.00128 0.02334 0.01407 0.03472 -2.79158 D45 -0.84619 0.00118 0.02223 0.01030 0.03237 -0.81382 D46 -0.50751 -0.00233 0.00495 0.02316 0.02877 -0.47874 D47 1.37265 -0.00050 -0.01008 0.02683 0.01576 1.38841 Item Value Threshold Converged? Maximum Force 0.013975 0.000450 NO RMS Force 0.003952 0.000300 NO Maximum Displacement 0.304084 0.001800 NO RMS Displacement 0.081588 0.001200 NO Predicted change in Energy=-7.538015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989921 -0.955925 -0.314281 2 6 0 1.779042 -1.488168 -0.018116 3 6 0 0.667555 -0.665173 0.474216 4 6 0 0.890015 0.777480 0.551310 5 6 0 2.191361 1.303971 0.106850 6 6 0 3.205615 0.481026 -0.253325 7 1 0 -1.209791 -0.955866 1.526174 8 1 0 3.829666 -1.584708 -0.617077 9 1 0 1.595582 -2.559925 -0.105954 10 6 0 -0.562342 -1.230625 0.713907 11 6 0 -0.120568 1.617936 0.920784 12 1 0 2.308018 2.388681 0.101989 13 1 0 4.189922 0.863873 -0.518950 14 1 0 -0.110902 2.670894 0.663162 15 16 0 -2.049472 -0.231970 -0.728706 16 8 0 -1.386192 1.063871 -0.905499 17 8 0 -3.247715 -0.426702 0.040377 18 1 0 -0.989236 1.322021 1.480668 19 1 0 -0.728020 -2.260076 0.413552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355442 0.000000 3 C 2.469746 1.468031 0.000000 4 C 2.857191 2.499555 1.461738 0.000000 5 C 2.433552 2.825184 2.516837 1.472493 0.000000 6 C 1.454327 2.442981 2.878339 2.469276 1.354871 7 H 4.585287 3.406068 2.171531 2.892064 4.323098 8 H 1.091891 2.138488 3.469209 3.947988 3.398909 9 H 2.135508 1.090887 2.188131 3.473916 3.915345 10 C 3.708261 2.466631 1.374713 2.483599 3.791513 11 C 4.222000 3.760045 2.456247 1.365341 2.471048 12 H 3.438700 3.914614 3.486502 2.192850 1.090976 13 H 2.189419 3.405184 3.966287 3.470203 2.139991 14 H 4.870760 4.618855 3.430894 2.144612 2.734662 15 S 5.107968 4.091515 3.002819 3.361252 4.587148 16 O 4.855870 4.161617 3.018457 2.717615 3.725772 17 O 6.270084 5.137939 3.946444 4.339575 5.708168 18 H 4.923877 4.219820 2.776120 2.166060 3.464664 19 H 4.006699 2.658484 2.120148 3.444381 4.617280 6 7 8 9 10 6 C 0.000000 7 H 4.972634 0.000000 8 H 2.188381 5.512268 0.000000 9 H 3.444024 3.620355 2.490667 0.000000 10 C 4.250034 1.074458 4.602894 2.663804 0.000000 11 C 3.706021 2.859609 5.312843 4.631834 2.890028 12 H 2.138008 5.058585 4.315124 5.003949 4.659698 13 H 1.089032 6.053998 2.476886 4.315502 5.337685 14 H 4.078572 3.886609 5.939464 5.555636 3.927877 15 S 5.324499 2.512682 6.033790 4.369624 2.300000 16 O 4.674369 3.165989 5.856904 4.760477 2.926758 17 O 6.523472 2.576963 7.201565 5.294297 2.882908 18 H 4.616360 2.288992 6.005949 4.926272 2.699289 19 H 4.840645 1.780729 4.721315 2.399776 1.085095 11 12 13 14 15 11 C 0.000000 12 H 2.676285 0.000000 13 H 4.606710 2.500434 0.000000 14 H 1.084058 2.499146 4.812463 0.000000 15 S 3.140644 5.152241 6.338368 3.757921 0.000000 16 O 2.290000 4.051832 5.593073 2.582554 1.466424 17 O 3.838581 6.228671 7.569470 4.452252 1.437079 18 H 1.074998 3.729666 5.570642 1.805338 2.901779 19 H 3.957937 5.561074 5.900405 4.975701 2.676603 16 17 18 19 16 O 0.000000 17 O 2.565493 0.000000 18 H 2.432696 3.198936 0.000000 19 H 3.636167 3.138373 3.746784 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 2.894454 -1.031516 -0.381450 2 6 0 1.690367 -1.524368 -0.001325 3 6 0 0.619781 -0.656555 0.504503 4 6 0 0.871841 0.783283 0.501206 5 6 0 2.158794 1.261553 -0.031003 6 6 0 3.138853 0.402005 -0.400243 7 1 0 -1.207913 -0.858944 1.659543 8 1 0 3.706609 -1.690891 -0.694268 9 1 0 1.483424 -2.595103 -0.028481 10 6 0 -0.606705 -1.184845 0.830811 11 6 0 -0.103773 1.660683 0.878702 12 1 0 2.294656 2.342220 -0.093692 13 1 0 4.115503 0.751724 -0.731665 14 1 0 -0.087888 2.699912 0.570591 15 16 0 -2.145395 -0.225122 -0.583884 16 8 0 -1.468404 1.047130 -0.854917 17 8 0 -3.307260 -0.358878 0.251206 18 1 0 -0.948750 1.409286 1.493872 19 1 0 -0.805688 -2.223709 0.588736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1626958 0.6458630 0.5607275 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 335.3873530216 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007259 0.002774 0.002439 Ang= 0.93 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) = 0.368108018080E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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 -0.002244922 0.002261898 0.000662465 2 6 -0.001782398 0.002532946 -0.001513513 3 6 0.001781342 -0.000375325 -0.002298004 4 6 0.002612190 0.003877780 0.002806201 5 6 -0.004252457 -0.003896832 0.000940578 6 6 -0.003896851 -0.001192605 0.000382313 7 1 -0.003894448 0.006083087 0.001250989 8 1 -0.000718977 0.001014018 0.000017858 9 1 0.000374338 0.000805734 0.000763569 10 6 0.008256673 -0.008901573 -0.001118590 11 6 0.005291169 0.000463534 -0.012057474 12 1 -0.000155821 -0.000679111 0.000989751 13 1 -0.000913620 -0.000609949 -0.000369263 14 1 0.002250861 0.001582066 0.004701197 15 16 0.006022844 0.014616681 -0.003219391 16 8 -0.006101698 -0.012161811 0.007310371 17 8 0.001143194 -0.000818395 -0.002091780 18 1 -0.003241934 -0.001662620 -0.000374686 19 1 -0.000529485 -0.002939522 0.003217409 ------------------------------------------------------------------- Cartesian Forces: Max 0.014616681 RMS 0.004314424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013496105 RMS 0.002473330 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= -8.01D-03 DEPred=-7.54D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-01 DXNew= 1.4270D+00 1.8159D+00 Trust test= 1.06D+00 RLast= 6.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00957 0.01759 0.01986 0.02081 0.02107 Eigenvalues --- 0.02114 0.02119 0.02123 0.02166 0.02245 Eigenvalues --- 0.02817 0.04722 0.05463 0.06155 0.06589 Eigenvalues --- 0.08080 0.09498 0.10372 0.11537 0.12100 Eigenvalues --- 0.13793 0.15983 0.15991 0.15998 0.16241 Eigenvalues --- 0.18753 0.20532 0.21964 0.22517 0.23727 Eigenvalues --- 0.24545 0.31765 0.32794 0.32814 0.33052 Eigenvalues --- 0.34879 0.34905 0.34994 0.35037 0.38960 Eigenvalues --- 0.41127 0.41497 0.42768 0.44457 0.45739 Eigenvalues --- 0.52570 0.62808 0.88710 0.971051000.00000 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=-4.06168569D-03 EMin= 9.57460916D-03 Quartic linear search produced a step of 0.49854. Iteration 1 RMS(Cart)= 0.08064536 RMS(Int)= 0.00416988 Iteration 2 RMS(Cart)= 0.00497331 RMS(Int)= 0.00096964 Iteration 3 RMS(Cart)= 0.00002706 RMS(Int)= 0.00096921 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00096921 Iteration 1 RMS(Cart)= 0.00007227 RMS(Int)= 0.00002269 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00002444 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56141 -0.00379 0.00799 -0.01645 -0.00845 2.55297 R2 2.74828 -0.00411 0.00810 -0.01359 -0.00541 2.74287 R3 2.06338 -0.00114 0.00039 -0.00463 -0.00423 2.05914 R4 2.77418 -0.00531 0.00340 -0.00936 -0.00605 2.76813 R5 2.06148 -0.00092 0.00215 -0.00434 -0.00219 2.05929 R6 2.76228 0.00074 0.01723 0.00093 0.01813 2.78041 R7 2.59783 -0.00169 -0.01931 0.00810 -0.01150 2.58633 R8 2.78261 -0.00889 -0.00015 -0.01754 -0.01769 2.76492 R9 2.58012 -0.00576 0.00523 -0.01906 -0.01349 2.56663 R10 2.56034 -0.00439 0.00924 -0.01996 -0.01064 2.54969 R11 2.06165 -0.00070 0.00105 -0.00272 -0.00167 2.05998 R12 2.05797 -0.00095 0.00040 -0.00402 -0.00362 2.05435 R13 2.03043 0.00485 0.00627 0.01557 0.02183 2.05226 R14 4.34637 0.00251 0.00000 0.00000 0.00000 4.34637 R15 2.05053 0.00198 0.00837 0.00270 0.01107 2.06160 R16 2.04857 0.00044 0.00623 -0.00308 0.00315 2.05172 R17 4.32747 -0.00345 0.00000 0.00000 0.00000 4.32747 R18 2.03145 0.00288 0.00557 0.00736 0.01293 2.04438 R19 2.77114 -0.01350 -0.00309 -0.01434 -0.01739 2.75375 R20 2.71569 -0.00196 -0.00657 -0.00141 -0.00798 2.70771 A1 2.10751 0.00039 0.00020 0.00358 0.00366 2.11117 A2 2.11942 0.00022 0.00906 -0.00217 0.00694 2.12636 A3 2.05618 -0.00061 -0.00928 -0.00135 -0.01057 2.04561 A4 2.12883 -0.00112 -0.00342 -0.00221 -0.00593 2.12290 A5 2.11581 0.00056 0.01059 -0.00390 0.00683 2.12264 A6 2.03807 0.00056 -0.00715 0.00631 -0.00071 2.03736 A7 2.04401 -0.00009 0.00416 -0.00230 0.00209 2.04611 A8 2.10047 -0.00110 0.00247 0.00282 0.00623 2.10670 A9 2.13284 0.00119 -0.00878 -0.00004 -0.01094 2.12190 A10 2.06174 0.00020 -0.00309 0.00093 -0.00249 2.05925 A11 2.10500 0.00238 -0.00981 0.00929 -0.00238 2.10262 A12 2.11265 -0.00262 0.01106 -0.01080 0.00020 2.11285 A13 2.12311 -0.00010 0.00024 0.00024 0.00030 2.12340 A14 2.03907 -0.00036 -0.01371 0.00516 -0.00858 2.03049 A15 2.12078 0.00047 0.01365 -0.00511 0.00851 2.12930 A16 2.09469 0.00081 0.00190 0.00405 0.00590 2.10059 A17 2.06142 -0.00075 -0.01045 -0.00059 -0.01102 2.05040 A18 2.12695 -0.00006 0.00853 -0.00340 0.00514 2.13209 A19 2.17212 -0.00051 0.00408 -0.01745 -0.01900 2.15311 A20 1.86556 -0.00525 -0.01083 -0.03470 -0.04768 1.81787 A21 2.06982 0.00155 0.01501 0.02776 0.04238 2.11220 A22 1.54431 0.00004 -0.04458 -0.01550 -0.06163 1.48268 A23 1.93891 0.00003 0.01256 0.00124 0.01215 1.95106 A24 1.71085 0.00348 -0.00315 0.02782 0.02663 1.73748 A25 2.12586 0.00116 0.01330 0.00731 0.02011 2.14596 A26 1.61514 -0.00220 -0.01024 -0.00824 -0.01942 1.59572 A27 2.17681 -0.00117 -0.01035 -0.00397 -0.01696 2.15985 A28 1.62123 0.00422 0.00501 0.05672 0.06173 1.68296 A29 1.98051 0.00002 0.00039 -0.00329 -0.00331 1.97720 A30 1.47280 -0.00070 -0.04911 -0.00810 -0.05801 1.41479 A31 1.73843 0.00142 -0.00181 0.00737 0.00270 1.74114 A32 1.71592 -0.00014 -0.00750 -0.00482 -0.01197 1.70395 A33 2.16688 -0.00022 0.01119 0.00684 0.01891 2.18578 A34 1.94726 0.00354 -0.00018 0.02060 0.01959 1.96685 D1 -0.08434 0.00056 -0.00169 0.02553 0.02364 -0.06070 D2 3.09145 0.00047 -0.00233 0.01829 0.01586 3.10731 D3 3.07049 0.00043 0.00080 0.02027 0.02095 3.09144 D4 -0.03690 0.00034 0.00015 0.01303 0.01317 -0.02373 D5 0.00377 0.00005 0.00320 0.00226 0.00535 0.00912 D6 -3.12096 0.00000 0.00567 -0.00186 0.00388 -3.11708 D7 3.13259 0.00018 0.00088 0.00733 0.00805 3.14064 D8 0.00786 0.00013 0.00336 0.00321 0.00658 0.01443 D9 0.06844 -0.00037 -0.00065 -0.02242 -0.02267 0.04577 D10 3.09641 -0.00031 -0.02853 -0.01770 -0.04646 3.04995 D11 -3.10591 -0.00028 0.00031 -0.01567 -0.01511 -3.12101 D12 -0.07793 -0.00023 -0.02757 -0.01095 -0.03890 -0.11683 D13 0.02222 -0.00034 0.00175 -0.00681 -0.00527 0.01695 D14 3.07130 -0.00083 -0.03670 -0.01441 -0.05077 3.02053 D15 -3.00349 -0.00024 0.02977 -0.01182 0.01753 -2.98596 D16 0.04560 -0.00073 -0.00868 -0.01942 -0.02797 0.01763 D17 2.49344 0.00388 0.12633 0.09237 0.21864 2.71208 D18 -2.04332 -0.00024 0.06168 0.03887 0.10045 -1.94286 D19 -0.13450 0.00132 0.05833 0.06412 0.12143 -0.01307 D20 -0.76770 0.00384 0.09746 0.09720 0.19474 -0.57297 D21 0.97873 -0.00027 0.03281 0.04370 0.07655 1.05528 D22 2.88755 0.00128 0.02947 0.06895 0.09752 2.98507 D23 -0.10131 0.00090 -0.00048 0.03413 0.03358 -0.06773 D24 3.06299 0.00048 -0.00744 0.02040 0.01299 3.07599 D25 3.13321 0.00112 0.03833 0.04066 0.07951 -3.07046 D26 0.01434 0.00069 0.03137 0.02693 0.05892 0.07325 D27 -2.76104 -0.00275 -0.01184 -0.05718 -0.06892 -2.82996 D28 -1.10324 0.00096 -0.01079 0.00535 -0.00577 -1.10900 D29 0.37903 -0.00139 -0.07870 -0.01014 -0.08834 0.29069 D30 0.28533 -0.00310 -0.05154 -0.06434 -0.11599 0.16934 D31 1.94312 0.00062 -0.05049 -0.00181 -0.05283 1.89029 D32 -2.85779 -0.00173 -0.11840 -0.01730 -0.13540 -2.99319 D33 0.08984 -0.00069 -0.00172 -0.03207 -0.03370 0.05614 D34 -3.06927 -0.00065 -0.00443 -0.02776 -0.03231 -3.10158 D35 -3.07553 -0.00026 0.00498 -0.01756 -0.01217 -3.08770 D36 0.04855 -0.00022 0.00228 -0.01325 -0.01078 0.03777 D37 -0.47818 -0.00014 -0.03648 -0.06140 -0.09887 -0.57705 D38 -2.69269 -0.00030 -0.04536 -0.06938 -0.11589 -2.80857 D39 1.71551 -0.00164 -0.05300 -0.09186 -0.14286 1.57265 D40 -0.49899 -0.00180 -0.06188 -0.09984 -0.15988 -0.65887 D41 -2.62881 -0.00152 -0.04768 -0.09206 -0.13946 -2.76828 D42 1.43987 -0.00168 -0.05656 -0.10005 -0.15648 1.28339 D43 1.36171 -0.00127 0.00436 -0.04310 -0.03805 1.32366 D44 -2.79158 0.00006 0.01731 -0.03172 -0.01431 -2.80589 D45 -0.81382 -0.00029 0.01614 -0.03996 -0.02608 -0.83990 D46 -0.47874 0.00043 0.01434 0.05231 0.06807 -0.41067 D47 1.38841 0.00125 0.00786 0.05443 0.06222 1.45063 Item Value Threshold Converged? Maximum Force 0.013555 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.347214 0.001800 NO RMS Displacement 0.082632 0.001200 NO Predicted change in Energy=-3.498594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948819 -0.950992 -0.363741 2 6 0 1.762248 -1.491358 -0.009932 3 6 0 0.673887 -0.670859 0.526708 4 6 0 0.903010 0.780085 0.610836 5 6 0 2.184854 1.301456 0.135647 6 6 0 3.166686 0.482389 -0.295146 7 1 0 -1.254386 -0.808282 1.501544 8 1 0 3.776180 -1.564143 -0.719913 9 1 0 1.576530 -2.562368 -0.087088 10 6 0 -0.554937 -1.218153 0.778913 11 6 0 -0.106249 1.617386 0.964447 12 1 0 2.301930 2.385131 0.151299 13 1 0 4.135060 0.858480 -0.615498 14 1 0 -0.081107 2.686034 0.774298 15 16 0 -1.931679 -0.258420 -0.793822 16 8 0 -1.305593 1.052919 -0.902918 17 8 0 -3.179803 -0.527052 -0.143360 18 1 0 -1.019097 1.289638 1.443682 19 1 0 -0.753895 -2.271273 0.575126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350973 0.000000 3 C 2.459002 1.464831 0.000000 4 C 2.851624 2.506611 1.471331 0.000000 5 C 2.430340 2.828356 2.515150 1.463132 0.000000 6 C 1.451465 2.439154 2.866963 2.456350 1.349240 7 H 4.600717 3.442563 2.165047 2.823230 4.259700 8 H 1.089650 2.136654 3.460670 3.939721 3.387618 9 H 2.134537 1.089728 2.183877 3.480333 3.917755 10 C 3.695043 2.462979 1.368629 2.479277 3.777390 11 C 4.206435 3.755661 2.456887 1.358204 2.456802 12 H 3.437069 3.917195 3.482891 2.178146 1.090093 13 H 2.178242 3.393919 3.952623 3.457772 2.136293 14 H 4.868628 4.632880 3.449644 2.151243 2.731210 15 S 4.948120 3.972369 2.950064 3.329718 4.499219 16 O 4.733539 4.084411 2.988909 2.691434 3.650152 17 O 6.147219 5.037019 3.914154 4.352790 5.674578 18 H 4.902200 4.193187 2.747833 2.155869 3.460693 19 H 4.041621 2.698432 2.145281 3.472376 4.646910 6 7 8 9 10 6 C 0.000000 7 H 4.943664 0.000000 8 H 2.177200 5.550927 0.000000 9 H 3.441283 3.689805 2.497074 0.000000 10 C 4.230358 1.086011 4.596168 2.664587 0.000000 11 C 3.686041 2.736889 5.294568 4.626859 2.876809 12 H 2.137181 4.966732 4.304554 5.006074 4.641039 13 H 1.087114 6.025454 2.451285 4.304358 5.315342 14 H 4.067914 3.757088 5.930879 5.570949 3.932838 15 S 5.175983 2.455561 5.855769 4.256193 2.300000 16 O 4.549304 3.041073 5.718996 4.694945 2.924005 17 O 6.428059 2.547947 7.056463 5.173817 2.866728 18 H 4.603907 2.111866 5.984972 4.890654 2.635599 19 H 4.869392 1.802522 4.764319 2.440112 1.090951 11 12 13 14 15 11 C 0.000000 12 H 2.655177 0.000000 13 H 4.589212 2.505795 0.000000 14 H 1.085724 2.481437 4.800786 0.000000 15 S 3.153150 5.079868 6.171271 3.814896 0.000000 16 O 2.290000 3.987528 5.451708 2.641871 1.457222 17 O 3.908016 6.214260 7.459882 4.557185 1.432856 18 H 1.081839 3.728213 5.566997 1.810475 2.869793 19 H 3.961399 5.585677 5.925776 5.006716 2.704213 16 17 18 19 16 O 0.000000 17 O 2.566301 0.000000 18 H 2.375846 3.238475 0.000000 19 H 3.679569 3.073038 3.674889 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 2.799456 -1.075329 -0.422293 2 6 0 1.619652 -1.541172 0.042658 3 6 0 0.597398 -0.641508 0.582411 4 6 0 0.882372 0.801457 0.544260 5 6 0 2.148765 1.235839 -0.045925 6 6 0 3.071593 0.349462 -0.473910 7 1 0 -1.268230 -0.631548 1.680938 8 1 0 3.580246 -1.744969 -0.781859 9 1 0 1.391789 -2.606716 0.056847 10 6 0 -0.631288 -1.119888 0.949331 11 6 0 -0.072103 1.701542 0.895745 12 1 0 2.304681 2.312310 -0.118073 13 1 0 4.030138 0.662679 -0.879994 14 1 0 -0.021564 2.751879 0.625495 15 16 0 -2.071141 -0.221838 -0.603192 16 8 0 -1.407534 1.052287 -0.847583 17 8 0 -3.283797 -0.393062 0.140599 18 1 0 -0.963409 1.445733 1.452982 19 1 0 -0.879823 -2.176192 0.836957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0997778 0.6673483 0.5804306 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 336.6511068218 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.010292 0.001620 0.005462 Ang= 1.35 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) = -0.270662808362E-03 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 0.001221835 0.000548671 -0.000337510 2 6 -0.002912234 -0.000052399 0.001136818 3 6 -0.000292478 0.001864573 -0.002763218 4 6 -0.001380384 -0.003067512 0.000110393 5 6 -0.002203464 0.001425093 0.001632281 6 6 0.001600107 -0.001258010 -0.001016467 7 1 0.000468955 0.000537775 0.001077132 8 1 -0.000006065 -0.000593083 -0.000396491 9 1 0.000439818 0.000071426 0.000382551 10 6 0.003713595 -0.007880955 0.003842435 11 6 -0.000679618 0.002644552 -0.006307405 12 1 0.001140259 0.000346574 0.000632976 13 1 0.000378875 0.000630677 -0.000410632 14 1 0.001958179 -0.000739316 0.003706115 15 16 0.002125756 0.011537506 -0.007444147 16 8 -0.005278749 -0.008494392 0.003651840 17 8 -0.001099477 -0.000962448 -0.001117222 18 1 -0.000335758 0.001245094 0.000725257 19 1 0.001140847 0.002196173 0.002895292 ------------------------------------------------------------------- Cartesian Forces: Max 0.011537506 RMS 0.003067924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008283737 RMS 0.001578915 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= -3.95D-03 DEPred=-3.50D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 2.4000D+00 1.7535D+00 Trust test= 1.13D+00 RLast= 5.85D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00721 0.01891 0.01992 0.02081 0.02112 Eigenvalues --- 0.02115 0.02120 0.02124 0.02204 0.02314 Eigenvalues --- 0.03092 0.04552 0.05226 0.06139 0.06467 Eigenvalues --- 0.08292 0.09181 0.10368 0.11546 0.12121 Eigenvalues --- 0.13586 0.15985 0.15998 0.16016 0.16245 Eigenvalues --- 0.17742 0.20332 0.21984 0.22598 0.23513 Eigenvalues --- 0.24457 0.31929 0.32801 0.32833 0.33692 Eigenvalues --- 0.34881 0.34924 0.35018 0.35062 0.39023 Eigenvalues --- 0.41163 0.41864 0.42635 0.44433 0.45772 Eigenvalues --- 0.52989 0.64018 0.88803 0.938731000.00000 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=-1.93930207D-03 EMin= 7.21395582D-03 Quartic linear search produced a step of 0.40786. Iteration 1 RMS(Cart)= 0.06167726 RMS(Int)= 0.00231711 Iteration 2 RMS(Cart)= 0.00278926 RMS(Int)= 0.00070844 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00070843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070843 Iteration 1 RMS(Cart)= 0.00006238 RMS(Int)= 0.00001890 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00002003 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00002037 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55297 0.00152 -0.00344 0.00881 0.00547 2.55843 R2 2.74287 0.00026 -0.00221 0.00137 -0.00062 2.74225 R3 2.05914 0.00046 -0.00173 0.00222 0.00050 2.05964 R4 2.76813 -0.00117 -0.00247 -0.00347 -0.00603 2.76210 R5 2.05929 -0.00017 -0.00089 -0.00003 -0.00092 2.05836 R6 2.78041 -0.00082 0.00739 -0.00345 0.00389 2.78430 R7 2.58633 -0.00056 -0.00469 -0.00294 -0.00793 2.57841 R8 2.76492 0.00067 -0.00721 0.00347 -0.00384 2.76108 R9 2.56663 0.00028 -0.00550 0.00952 0.00448 2.57111 R10 2.54969 0.00226 -0.00434 0.01207 0.00784 2.55753 R11 2.05998 0.00048 -0.00068 0.00237 0.00169 2.06166 R12 2.05435 0.00068 -0.00148 0.00305 0.00157 2.05592 R13 2.05226 0.00062 0.00890 0.00271 0.01162 2.06388 R14 4.34637 0.00774 0.00000 0.00000 0.00000 4.34637 R15 2.06160 -0.00287 0.00451 -0.01080 -0.00629 2.05531 R16 2.05172 -0.00133 0.00128 -0.00396 -0.00267 2.04905 R17 4.32747 0.00007 0.00000 0.00000 0.00000 4.32747 R18 2.04438 0.00023 0.00527 0.00162 0.00689 2.05127 R19 2.75375 -0.00828 -0.00709 -0.00987 -0.01701 2.73674 R20 2.70771 0.00063 -0.00325 0.00178 -0.00148 2.70623 A1 2.11117 -0.00033 0.00149 -0.00182 -0.00047 2.11070 A2 2.12636 -0.00029 0.00283 -0.00294 -0.00005 2.12631 A3 2.04561 0.00063 -0.00431 0.00482 0.00057 2.04618 A4 2.12290 0.00063 -0.00242 0.00190 -0.00098 2.12192 A5 2.12264 -0.00059 0.00278 -0.00329 -0.00029 2.12235 A6 2.03736 -0.00004 -0.00029 0.00145 0.00137 2.03874 A7 2.04611 0.00027 0.00085 0.00389 0.00488 2.05099 A8 2.10670 -0.00173 0.00254 -0.00490 -0.00092 2.10578 A9 2.12190 0.00152 -0.00446 0.00325 -0.00295 2.11895 A10 2.05925 0.00013 -0.00102 -0.00109 -0.00235 2.05690 A11 2.10262 0.00144 -0.00097 0.01113 0.00917 2.11179 A12 2.11285 -0.00153 0.00008 -0.00801 -0.00710 2.10574 A13 2.12340 0.00006 0.00012 0.00155 0.00121 2.12461 A14 2.03049 0.00078 -0.00350 0.00628 0.00296 2.03345 A15 2.12930 -0.00084 0.00347 -0.00783 -0.00417 2.12512 A16 2.10059 -0.00070 0.00241 -0.00213 0.00013 2.10072 A17 2.05040 0.00076 -0.00450 0.00453 0.00009 2.05048 A18 2.13209 -0.00006 0.00210 -0.00228 -0.00013 2.13196 A19 2.15311 -0.00010 -0.00775 -0.00811 -0.01827 2.13485 A20 1.81787 -0.00370 -0.01945 -0.02363 -0.04504 1.77284 A21 2.11220 -0.00001 0.01728 0.00282 0.02112 2.13332 A22 1.48268 0.00192 -0.02514 0.02167 -0.00468 1.47799 A23 1.95106 -0.00012 0.00495 -0.00278 0.00197 1.95302 A24 1.73748 0.00286 0.01086 0.02542 0.03784 1.77531 A25 2.14596 0.00017 0.00820 -0.00324 0.00483 2.15079 A26 1.59572 -0.00206 -0.00792 -0.00402 -0.01308 1.58263 A27 2.15985 0.00036 -0.00692 0.01180 0.00391 2.16376 A28 1.68296 0.00347 0.02518 0.04921 0.07460 1.75756 A29 1.97720 -0.00049 -0.00135 -0.00765 -0.00887 1.96834 A30 1.41479 0.00080 -0.02366 0.00405 -0.01936 1.39543 A31 1.74114 -0.00066 0.00110 0.00441 0.00206 1.74320 A32 1.70395 0.00098 -0.00488 0.00043 -0.00432 1.69964 A33 2.18578 0.00034 0.00771 0.00831 0.01714 2.20292 A34 1.96685 0.00388 0.00799 0.02628 0.03261 1.99947 D1 -0.06070 0.00056 0.00964 0.02204 0.03155 -0.02915 D2 3.10731 0.00059 0.00647 0.01957 0.02599 3.13330 D3 3.09144 0.00030 0.00854 0.01434 0.02278 3.11422 D4 -0.02373 0.00034 0.00537 0.01188 0.01722 -0.00652 D5 0.00912 -0.00012 0.00218 -0.00200 0.00008 0.00920 D6 -3.11708 -0.00026 0.00158 -0.01040 -0.00882 -3.12591 D7 3.14064 0.00011 0.00328 0.00530 0.00846 -3.13409 D8 0.01443 -0.00002 0.00268 -0.00310 -0.00044 0.01399 D9 0.04577 -0.00027 -0.00925 -0.01629 -0.02533 0.02043 D10 3.04995 0.00041 -0.01895 0.00197 -0.01711 3.03284 D11 -3.12101 -0.00031 -0.00616 -0.01400 -0.02004 -3.14106 D12 -0.11683 0.00037 -0.01586 0.00425 -0.01183 -0.12866 D13 0.01695 -0.00038 -0.00215 -0.00780 -0.01009 0.00686 D14 3.02053 -0.00017 -0.02071 0.00802 -0.01297 3.00756 D15 -2.98596 -0.00080 0.00715 -0.02555 -0.01855 -3.00451 D16 0.01763 -0.00059 -0.01141 -0.00973 -0.02144 -0.00381 D17 2.71208 -0.00020 0.08917 0.00168 0.09060 2.80268 D18 -1.94286 -0.00036 0.04097 0.01009 0.05080 -1.89206 D19 -0.01307 0.00053 0.04953 0.02629 0.07536 0.06229 D20 -0.57297 0.00039 0.07942 0.02075 0.09978 -0.47319 D21 1.05528 0.00024 0.03122 0.02916 0.05997 1.11525 D22 2.98507 0.00113 0.03978 0.04537 0.08453 3.06960 D23 -0.06773 0.00083 0.01370 0.02758 0.04126 -0.02647 D24 3.07599 0.00070 0.00530 0.03100 0.03624 3.11223 D25 -3.07046 0.00037 0.03243 0.01007 0.04278 -3.02768 D26 0.07325 0.00025 0.02403 0.01349 0.03777 0.11102 D27 -2.82996 -0.00224 -0.02811 -0.04470 -0.07257 -2.90253 D28 -1.10900 0.00058 -0.00235 0.01120 0.00910 -1.09991 D29 0.29069 0.00012 -0.03603 0.01232 -0.02363 0.26706 D30 0.16934 -0.00189 -0.04731 -0.02778 -0.07511 0.09423 D31 1.89029 0.00094 -0.02155 0.02813 0.00656 1.89685 D32 -2.99319 0.00048 -0.05523 0.02924 -0.02617 -3.01936 D33 0.05614 -0.00062 -0.01374 -0.02327 -0.03698 0.01916 D34 -3.10158 -0.00047 -0.01318 -0.01440 -0.02765 -3.12923 D35 -3.08770 -0.00049 -0.00496 -0.02687 -0.03169 -3.11939 D36 0.03777 -0.00034 -0.00440 -0.01800 -0.02236 0.01541 D37 -0.57705 -0.00066 -0.04032 -0.06282 -0.10302 -0.68007 D38 -2.80857 -0.00113 -0.04727 -0.07309 -0.12041 -2.92898 D39 1.57265 -0.00052 -0.05827 -0.06732 -0.12449 1.44816 D40 -0.65887 -0.00099 -0.06521 -0.07760 -0.14188 -0.80075 D41 -2.76828 -0.00045 -0.05688 -0.06772 -0.12418 -2.89246 D42 1.28339 -0.00092 -0.06382 -0.07799 -0.14157 1.14182 D43 1.32366 -0.00107 -0.01552 -0.06366 -0.07950 1.24416 D44 -2.80589 -0.00084 -0.00584 -0.06242 -0.06796 -2.87385 D45 -0.83990 -0.00173 -0.01064 -0.07602 -0.08773 -0.92764 D46 -0.41067 0.00057 0.02776 0.06035 0.09031 -0.32036 D47 1.45063 0.00144 0.02538 0.06763 0.09318 1.54381 Item Value Threshold Converged? Maximum Force 0.008235 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.310503 0.001800 NO RMS Displacement 0.062165 0.001200 NO Predicted change in Energy=-1.487618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917910 -0.951569 -0.402455 2 6 0 1.740753 -1.491437 -0.007746 3 6 0 0.667044 -0.666840 0.543233 4 6 0 0.900669 0.785267 0.630870 5 6 0 2.182187 1.300453 0.154305 6 6 0 3.145215 0.479597 -0.325724 7 1 0 -1.265518 -0.732149 1.496529 8 1 0 3.730514 -1.565617 -0.790436 9 1 0 1.555698 -2.563163 -0.067748 10 6 0 -0.555057 -1.208200 0.817240 11 6 0 -0.100400 1.635900 0.985051 12 1 0 2.320913 2.381482 0.203108 13 1 0 4.106051 0.854642 -0.671796 14 1 0 -0.040051 2.710875 0.856553 15 16 0 -1.851574 -0.284974 -0.843091 16 8 0 -1.293947 1.051087 -0.879764 17 8 0 -3.127187 -0.655072 -0.307671 18 1 0 -1.030339 1.319421 1.446932 19 1 0 -0.760425 -2.269088 0.693692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353865 0.000000 3 C 2.458006 1.461639 0.000000 4 C 2.855455 2.509373 1.473389 0.000000 5 C 2.433696 2.831215 2.513398 1.461102 0.000000 6 C 1.451135 2.441025 2.865439 2.458962 1.353387 7 H 4.599495 3.446306 2.155884 2.782855 4.221340 8 H 1.089913 2.139452 3.459960 3.943956 3.391786 9 H 2.136559 1.089239 2.181523 3.482688 3.920373 10 C 3.689853 2.455926 1.364435 2.475436 3.771649 11 C 4.210744 3.762410 2.467141 1.360573 2.452115 12 H 3.439817 3.921804 3.484714 2.178985 1.090985 13 H 2.178675 3.397011 3.951958 3.460668 2.140664 14 H 4.873205 4.645181 3.465128 2.154960 2.724112 15 S 4.835957 3.880486 2.900198 3.300427 4.447427 16 O 4.688091 4.053918 2.970132 2.677503 3.635244 17 O 6.053106 4.948364 3.888491 4.379391 5.676879 18 H 4.915923 4.206658 2.764601 2.163347 3.462885 19 H 4.058022 2.711577 2.151164 3.477394 4.657417 6 7 8 9 10 6 C 0.000000 7 H 4.923769 0.000000 8 H 2.177483 5.557446 0.000000 9 H 3.442601 3.709290 2.499440 0.000000 10 C 4.224576 1.092159 4.591132 2.659778 0.000000 11 C 3.686351 2.688265 5.298865 4.634994 2.885096 12 H 2.139229 4.922410 4.307400 5.010831 4.640493 13 H 1.087947 6.006104 2.452092 4.307036 5.310224 14 H 4.064763 3.710222 5.934485 5.587147 3.952964 15 S 5.081352 2.453008 5.727349 4.171427 2.300000 16 O 4.509959 2.971113 5.665715 4.673612 2.920644 17 O 6.374232 2.593626 6.934711 5.062389 2.861333 18 H 4.613336 2.065601 5.999582 4.904723 2.647881 19 H 4.883493 1.806059 4.781845 2.455747 1.087623 11 12 13 14 15 11 C 0.000000 12 H 2.651430 0.000000 13 H 4.587999 2.506674 0.000000 14 H 1.084308 2.471769 4.792871 0.000000 15 S 3.177809 5.061044 6.068060 3.891723 0.000000 16 O 2.290000 4.001223 5.407571 2.709603 1.448223 17 O 4.010128 6.258063 7.398078 4.713324 1.432074 18 H 1.085486 3.729070 5.575620 1.807031 2.914226 19 H 3.971078 5.600279 5.941787 5.034431 2.736607 16 17 18 19 16 O 0.000000 17 O 2.568859 0.000000 18 H 2.356907 3.372540 0.000000 19 H 3.712678 3.034690 3.676632 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 2.726617 -1.130085 -0.441683 2 6 0 1.556020 -1.554476 0.089867 3 6 0 0.574046 -0.614581 0.627188 4 6 0 0.891700 0.821894 0.546488 5 6 0 2.158550 1.207193 -0.071134 6 6 0 3.036009 0.284895 -0.530576 7 1 0 -1.279923 -0.465528 1.717333 8 1 0 3.472573 -1.828569 -0.820602 9 1 0 1.309364 -2.613420 0.154968 10 6 0 -0.650688 -1.049720 1.042356 11 6 0 -0.031733 1.763559 0.880699 12 1 0 2.358720 2.277110 -0.145012 13 1 0 3.986109 0.563752 -0.981329 14 1 0 0.076404 2.814612 0.637145 15 16 0 -2.019738 -0.218597 -0.608382 16 8 0 -1.395368 1.070306 -0.823414 17 8 0 -3.268345 -0.454304 0.052116 18 1 0 -0.938982 1.552507 1.438046 19 1 0 -0.921883 -2.102988 1.044738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0439346 0.6813091 0.5913929 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 337.0207351019 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.012517 0.000265 0.005444 Ang= 1.56 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) = -0.210119643168E-02 A.U. after 16 cycles NFock= 15 Conv=0.54D-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 -0.001442223 -0.000646115 0.000632020 2 6 0.002373239 0.000725087 -0.000216848 3 6 0.001170338 0.003660261 -0.001697895 4 6 -0.004459210 -0.000872620 -0.000040015 5 6 0.003007508 -0.000750660 -0.000706059 6 6 -0.001454922 0.001431232 0.000808052 7 1 0.001357052 -0.001951933 0.000604310 8 1 -0.000263988 -0.000496188 -0.000177832 9 1 0.000390535 -0.000087171 -0.000039669 10 6 0.000033987 -0.004391394 0.008101419 11 6 0.001460832 -0.000768711 -0.001914676 12 1 0.000838208 -0.000194827 0.000105511 13 1 -0.000166250 0.000542916 0.000078234 14 1 0.001416298 -0.001013449 0.001300049 15 16 -0.002966667 0.005598188 -0.007550134 16 8 -0.002545634 -0.002962818 0.001999925 17 8 -0.000626228 -0.000708846 -0.001303613 18 1 0.001222299 0.000998651 -0.000666503 19 1 0.000654826 0.001888397 0.000683724 ------------------------------------------------------------------- Cartesian Forces: Max 0.008101419 RMS 0.002264753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008765634 RMS 0.001358215 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.83D-03 DEPred=-1.49D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 2.9490D+00 1.3717D+00 Trust test= 1.23D+00 RLast= 4.57D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00540 0.01946 0.02001 0.02081 0.02110 Eigenvalues --- 0.02115 0.02119 0.02123 0.02201 0.02286 Eigenvalues --- 0.03080 0.04427 0.04874 0.05761 0.06537 Eigenvalues --- 0.08467 0.09212 0.10116 0.11440 0.12182 Eigenvalues --- 0.13503 0.15955 0.16000 0.16007 0.16117 Eigenvalues --- 0.17674 0.20229 0.21998 0.22556 0.23325 Eigenvalues --- 0.24457 0.32200 0.32803 0.32939 0.33240 Eigenvalues --- 0.34883 0.34917 0.35018 0.35047 0.39058 Eigenvalues --- 0.41554 0.41734 0.42632 0.44426 0.45777 Eigenvalues --- 0.56325 0.64177 0.88780 0.931131000.00000 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=-8.97617613D-04 EMin= 5.40249273D-03 Quartic linear search produced a step of 0.56663. Iteration 1 RMS(Cart)= 0.05061308 RMS(Int)= 0.00209531 Iteration 2 RMS(Cart)= 0.00238487 RMS(Int)= 0.00074651 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00074650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074650 Iteration 1 RMS(Cart)= 0.00003913 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00001037 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55843 -0.00191 0.00310 -0.00552 -0.00231 2.55613 R2 2.74225 0.00012 -0.00035 0.00060 0.00047 2.74272 R3 2.05964 0.00015 0.00028 0.00030 0.00058 2.06021 R4 2.76210 0.00103 -0.00342 0.00396 0.00043 2.76253 R5 2.05836 0.00002 -0.00052 0.00057 0.00005 2.05841 R6 2.78430 -0.00182 0.00220 -0.00506 -0.00274 2.78156 R7 2.57841 0.00318 -0.00449 0.00758 0.00291 2.58132 R8 2.76108 0.00207 -0.00217 0.00567 0.00339 2.76447 R9 2.57111 -0.00320 0.00254 -0.00983 -0.00676 2.56435 R10 2.55753 -0.00270 0.00444 -0.00827 -0.00372 2.55381 R11 2.06166 -0.00008 0.00096 -0.00063 0.00033 2.06199 R12 2.05592 0.00002 0.00089 -0.00044 0.00045 2.05637 R13 2.06388 -0.00136 0.00658 -0.00563 0.00096 2.06484 R14 4.34637 0.00877 0.00000 0.00000 0.00000 4.34637 R15 2.05531 -0.00204 -0.00356 -0.00523 -0.00879 2.04652 R16 2.04905 -0.00108 -0.00152 -0.00244 -0.00395 2.04509 R17 4.32747 0.00103 0.00000 0.00000 0.00000 4.32747 R18 2.05127 -0.00162 0.00391 -0.00649 -0.00259 2.04868 R19 2.73674 -0.00211 -0.00964 -0.00089 -0.01079 2.72596 R20 2.70623 0.00025 -0.00084 -0.00030 -0.00114 2.70509 A1 2.11070 0.00005 -0.00027 -0.00025 -0.00062 2.11008 A2 2.12631 -0.00057 -0.00003 -0.00300 -0.00300 2.12331 A3 2.04618 0.00052 0.00032 0.00325 0.00361 2.04978 A4 2.12192 0.00068 -0.00055 0.00244 0.00147 2.12339 A5 2.12235 -0.00074 -0.00017 -0.00331 -0.00327 2.11908 A6 2.03874 0.00006 0.00078 0.00086 0.00184 2.04058 A7 2.05099 -0.00083 0.00277 -0.00288 0.00002 2.05101 A8 2.10578 -0.00035 -0.00052 0.00031 0.00119 2.10697 A9 2.11895 0.00124 -0.00167 0.00371 0.00037 2.11932 A10 2.05690 0.00000 -0.00133 -0.00007 -0.00163 2.05527 A11 2.11179 0.00052 0.00520 0.00269 0.00698 2.11877 A12 2.10574 -0.00046 -0.00402 0.00001 -0.00309 2.10266 A13 2.12461 0.00026 0.00069 0.00141 0.00167 2.12629 A14 2.03345 0.00064 0.00168 0.00307 0.00495 2.03840 A15 2.12512 -0.00090 -0.00237 -0.00446 -0.00662 2.11850 A16 2.10072 -0.00014 0.00007 -0.00039 -0.00042 2.10030 A17 2.05048 0.00066 0.00005 0.00374 0.00382 2.05431 A18 2.13196 -0.00052 -0.00007 -0.00334 -0.00339 2.12857 A19 2.13485 0.00054 -0.01035 0.01084 -0.00036 2.13448 A20 1.77284 -0.00198 -0.02552 -0.00963 -0.03673 1.73610 A21 2.13332 -0.00029 0.01197 -0.00841 0.00478 2.13811 A22 1.47799 0.00190 -0.00265 0.02033 0.01741 1.49541 A23 1.95302 -0.00048 0.00112 -0.00531 -0.00448 1.94854 A24 1.77531 0.00105 0.02144 0.00060 0.02317 1.79848 A25 2.15079 -0.00052 0.00274 -0.00850 -0.00596 2.14483 A26 1.58263 0.00003 -0.00741 0.00509 -0.00360 1.57904 A27 2.16376 0.00034 0.00222 0.00568 0.00702 2.17078 A28 1.75756 0.00127 0.04227 0.01862 0.06156 1.81913 A29 1.96834 0.00016 -0.00502 0.00257 -0.00244 1.96589 A30 1.39543 -0.00027 -0.01097 -0.01283 -0.02330 1.37214 A31 1.74320 -0.00245 0.00117 -0.00474 -0.00765 1.73554 A32 1.69964 0.00109 -0.00245 0.00322 0.00114 1.70078 A33 2.20292 0.00111 0.00971 0.01160 0.02264 2.22556 A34 1.99947 0.00339 0.01848 0.02032 0.03569 2.03516 D1 -0.02915 0.00024 0.01788 0.00629 0.02406 -0.00509 D2 3.13330 0.00032 0.01473 0.00702 0.02169 -3.12820 D3 3.11422 0.00011 0.01291 0.00442 0.01727 3.13149 D4 -0.00652 0.00018 0.00975 0.00515 0.01490 0.00838 D5 0.00920 -0.00014 0.00005 -0.00449 -0.00450 0.00470 D6 -3.12591 -0.00019 -0.00500 -0.00627 -0.01125 -3.13716 D7 -3.13409 -0.00001 0.00480 -0.00272 0.00201 -3.13208 D8 0.01399 -0.00006 -0.00025 -0.00450 -0.00474 0.00925 D9 0.02043 -0.00004 -0.01436 0.00000 -0.01419 0.00624 D10 3.03284 0.00050 -0.00970 0.01005 0.00022 3.03306 D11 -3.14106 -0.00011 -0.01136 -0.00075 -0.01199 3.13014 D12 -0.12866 0.00042 -0.00670 0.00930 0.00243 -0.12623 D13 0.00686 -0.00029 -0.00572 -0.00784 -0.01363 -0.00677 D14 3.00756 0.00014 -0.00735 0.01320 0.00564 3.01320 D15 -3.00451 -0.00070 -0.01051 -0.01770 -0.02822 -3.03273 D16 -0.00381 -0.00027 -0.01215 0.00334 -0.00894 -0.01275 D17 2.80268 -0.00104 0.05134 -0.01776 0.03363 2.83631 D18 -1.89206 0.00010 0.02879 0.00291 0.03110 -1.86096 D19 0.06229 -0.00022 0.04270 -0.00768 0.03480 0.09708 D20 -0.47319 -0.00065 0.05654 -0.00782 0.04859 -0.42460 D21 1.11525 0.00049 0.03398 0.01285 0.04606 1.16131 D22 3.06960 0.00017 0.04790 0.00227 0.04976 3.11936 D23 -0.02647 0.00041 0.02338 0.00991 0.03324 0.00677 D24 3.11223 0.00044 0.02054 0.01564 0.03608 -3.13488 D25 -3.02768 -0.00010 0.02424 -0.01128 0.01330 -3.01438 D26 0.11102 -0.00007 0.02140 -0.00555 0.01614 0.12716 D27 -2.90253 -0.00119 -0.04112 -0.01763 -0.05833 -2.96086 D28 -1.09991 0.00027 0.00515 0.00687 0.01248 -1.08743 D29 0.26706 -0.00007 -0.01339 -0.00592 -0.01935 0.24770 D30 0.09423 -0.00072 -0.04256 0.00400 -0.03839 0.05584 D31 1.89685 0.00075 0.00372 0.02850 0.03242 1.92928 D32 -3.01936 0.00040 -0.01483 0.01571 0.00059 -3.01878 D33 0.01916 -0.00020 -0.02096 -0.00389 -0.02475 -0.00559 D34 -3.12923 -0.00015 -0.01567 -0.00199 -0.01768 3.13628 D35 -3.11939 -0.00023 -0.01796 -0.00993 -0.02774 3.13606 D36 0.01541 -0.00018 -0.01267 -0.00804 -0.02066 -0.00525 D37 -0.68007 -0.00030 -0.05837 -0.04243 -0.09986 -0.77993 D38 -2.92898 -0.00109 -0.06823 -0.05433 -0.12187 -3.05085 D39 1.44816 0.00056 -0.07054 -0.02780 -0.09794 1.35022 D40 -0.80075 -0.00022 -0.08039 -0.03970 -0.11995 -0.92071 D41 -2.89246 0.00041 -0.07037 -0.02945 -0.09912 -2.99158 D42 1.14182 -0.00038 -0.08022 -0.04135 -0.12113 1.02069 D43 1.24416 -0.00061 -0.04505 -0.04696 -0.09283 1.15133 D44 -2.87385 -0.00096 -0.03851 -0.05184 -0.09002 -2.96387 D45 -0.92764 -0.00097 -0.04971 -0.05308 -0.10360 -1.03123 D46 -0.32036 0.00175 0.05117 0.05166 0.10519 -0.21517 D47 1.54381 0.00163 0.05280 0.05666 0.10950 1.65331 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.271020 0.001800 NO RMS Displacement 0.050751 0.001200 NO Predicted change in Energy=-7.695018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892566 -0.951273 -0.427969 2 6 0 1.722349 -1.485395 -0.009695 3 6 0 0.655830 -0.655429 0.547760 4 6 0 0.896156 0.794295 0.632324 5 6 0 2.185743 1.299747 0.161633 6 6 0 3.131908 0.477763 -0.343788 7 1 0 -1.276065 -0.694270 1.507469 8 1 0 3.691470 -1.571414 -0.835095 9 1 0 1.538540 -2.557970 -0.057560 10 6 0 -0.563326 -1.193953 0.846986 11 6 0 -0.088442 1.654030 0.996834 12 1 0 2.349609 2.375857 0.237557 13 1 0 4.089978 0.852023 -0.699002 14 1 0 0.008370 2.728543 0.911750 15 16 0 -1.802344 -0.305932 -0.875295 16 8 0 -1.318976 1.052688 -0.838453 17 8 0 -3.081788 -0.787790 -0.451089 18 1 0 -1.024007 1.354364 1.455337 19 1 0 -0.765113 -2.255267 0.771377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352645 0.000000 3 C 2.458161 1.461869 0.000000 4 C 2.856025 2.508340 1.471939 0.000000 5 C 2.431937 2.828622 2.512457 1.462897 0.000000 6 C 1.451384 2.439767 2.865300 2.459996 1.351420 7 H 4.603200 3.452267 2.157491 2.774932 4.215625 8 H 1.090217 2.136849 3.459252 3.945083 3.391791 9 H 2.133557 1.089264 2.182946 3.482281 3.917767 10 C 3.691557 2.458282 1.365975 2.475742 3.774338 11 C 4.207620 3.761389 2.467631 1.356998 2.448467 12 H 3.436207 3.919675 3.486231 2.183966 1.091159 13 H 2.181543 3.397695 3.952239 3.460674 2.137115 14 H 4.863587 4.641557 3.464528 2.146522 2.710182 15 S 4.760120 3.816262 2.861792 3.281054 4.422472 16 O 4.682033 4.047018 2.956198 2.671471 3.652980 17 O 5.976635 4.874547 3.871048 4.415973 5.699133 18 H 4.919588 4.213433 2.772150 2.162880 3.461090 19 H 4.064166 2.718500 2.151411 3.475483 4.660200 6 7 8 9 10 6 C 0.000000 7 H 4.922504 0.000000 8 H 2.180279 5.561779 0.000000 9 H 3.440411 3.720846 2.492581 0.000000 10 C 4.226977 1.092665 4.590769 2.663942 0.000000 11 C 3.681239 2.680617 5.295959 4.636783 2.891189 12 H 2.133709 4.917710 4.304895 5.008750 4.647595 13 H 1.088184 6.004494 2.459751 4.306894 5.313129 14 H 4.049553 3.704093 5.925058 5.588220 3.964468 15 S 5.024293 2.470898 5.637823 4.111189 2.300000 16 O 4.515042 2.925244 5.656013 4.670336 2.908454 17 O 6.342173 2.665583 6.829242 4.963450 2.862275 18 H 4.612690 2.064740 6.003497 4.915472 2.660120 19 H 4.888745 1.799893 4.786391 2.466897 1.082969 11 12 13 14 15 11 C 0.000000 12 H 2.653607 0.000000 13 H 4.580203 2.495615 0.000000 14 H 1.082216 2.461773 4.772355 0.000000 15 S 3.206833 5.066473 6.007612 3.959830 0.000000 16 O 2.290000 4.045626 5.414471 2.762887 1.442515 17 O 4.125419 6.323209 7.361024 4.875552 1.431473 18 H 1.084116 3.729306 5.571927 1.802681 2.965508 19 H 3.973829 5.606583 5.948880 5.045428 2.754503 16 17 18 19 16 O 0.000000 17 O 2.577773 0.000000 18 H 2.332270 3.529553 0.000000 19 H 3.720334 3.002482 3.682970 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 2.666869 -1.186001 -0.445926 2 6 0 1.502398 -1.563171 0.129744 3 6 0 0.553152 -0.583151 0.654678 4 6 0 0.905526 0.840358 0.527944 5 6 0 2.181829 1.172578 -0.105103 6 6 0 3.016718 0.217091 -0.570230 7 1 0 -1.283671 -0.338783 1.759725 8 1 0 3.378968 -1.917252 -0.829022 9 1 0 1.237033 -2.614003 0.238505 10 6 0 -0.670812 -0.975491 1.117135 11 6 0 0.022730 1.818718 0.851862 12 1 0 2.430130 2.232099 -0.185040 13 1 0 3.964337 0.461974 -1.045831 14 1 0 0.190027 2.862103 0.618302 15 16 0 -1.989311 -0.209526 -0.604741 16 8 0 -1.406408 1.097508 -0.785673 17 8 0 -3.257933 -0.525105 -0.021540 18 1 0 -0.887914 1.658638 1.417911 19 1 0 -0.955671 -2.017160 1.198404 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051392 0.6897868 0.5968042 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 337.1444479517 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012082 -0.000619 0.005776 Ang= 1.54 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) = -0.306498011270E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-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 -0.000293037 -0.000428054 0.000223914 2 6 0.001196592 -0.000090233 -0.000035255 3 6 -0.000429628 0.001322222 0.000005146 4 6 -0.000636247 -0.001569440 -0.000549639 5 6 0.001596768 0.000425840 -0.000277233 6 6 0.000032719 0.000218986 0.000146394 7 1 0.001373094 -0.001910135 0.000180058 8 1 -0.000054722 -0.000103426 -0.000030462 9 1 -0.000098245 -0.000135935 -0.000208654 10 6 0.003321421 -0.000988212 0.008649316 11 6 0.000706296 0.000786120 0.002007921 12 1 -0.000104823 -0.000053366 -0.000166097 13 1 0.000039145 0.000043956 0.000164950 14 1 0.000365279 0.000244389 -0.000315852 15 16 -0.006134308 0.001521819 -0.007309214 16 8 -0.001523320 0.000426406 0.000805909 17 8 0.000325583 0.000047426 -0.001382821 18 1 0.000365055 0.000320303 -0.001101780 19 1 -0.000047622 -0.000078665 -0.000806603 ------------------------------------------------------------------- Cartesian Forces: Max 0.008649316 RMS 0.001912005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009262906 RMS 0.001123862 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 Update second derivatives using D2CorX and points 6 7 DE= -9.64D-04 DEPred=-7.70D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 2.9490D+00 1.1914D+00 Trust test= 1.25D+00 RLast= 3.97D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.01905 0.01979 0.02081 0.02109 Eigenvalues --- 0.02109 0.02119 0.02123 0.02175 0.02272 Eigenvalues --- 0.02974 0.04415 0.04713 0.05573 0.06498 Eigenvalues --- 0.08485 0.09136 0.09971 0.11380 0.12188 Eigenvalues --- 0.13391 0.15967 0.16001 0.16006 0.16214 Eigenvalues --- 0.17718 0.19848 0.22001 0.22509 0.23184 Eigenvalues --- 0.24504 0.31891 0.32820 0.32860 0.33560 Eigenvalues --- 0.34883 0.34923 0.35025 0.35049 0.39088 Eigenvalues --- 0.41561 0.41654 0.42754 0.44424 0.45799 Eigenvalues --- 0.56087 0.64570 0.88890 0.939941000.00000 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=-4.09763099D-04 EMin= 4.32963540D-03 Quartic linear search produced a step of 0.49834. Iteration 1 RMS(Cart)= 0.03342375 RMS(Int)= 0.00127865 Iteration 2 RMS(Cart)= 0.00134952 RMS(Int)= 0.00054147 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00054147 Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55613 -0.00042 -0.00115 -0.00078 -0.00186 2.55427 R2 2.74272 0.00021 0.00023 0.00010 0.00049 2.74320 R3 2.06021 0.00003 0.00029 -0.00003 0.00026 2.06047 R4 2.76253 0.00094 0.00022 0.00165 0.00179 2.76432 R5 2.05841 0.00016 0.00002 0.00049 0.00051 2.05892 R6 2.78156 -0.00054 -0.00137 -0.00125 -0.00243 2.77913 R7 2.58132 0.00084 0.00145 -0.00076 0.00069 2.58201 R8 2.76447 0.00150 0.00169 0.00314 0.00477 2.76925 R9 2.56435 0.00079 -0.00337 0.00518 0.00216 2.56652 R10 2.55381 -0.00016 -0.00185 0.00095 -0.00082 2.55299 R11 2.06199 -0.00008 0.00016 -0.00031 -0.00014 2.06185 R12 2.05637 0.00000 0.00022 -0.00001 0.00021 2.05658 R13 2.06484 -0.00166 0.00048 -0.00607 -0.00559 2.05925 R14 4.34637 0.00926 0.00000 0.00000 0.00000 4.34637 R15 2.04652 0.00014 -0.00438 0.00198 -0.00240 2.04412 R16 2.04509 0.00030 -0.00197 0.00199 0.00002 2.04511 R17 4.32747 0.00189 0.00000 0.00000 0.00000 4.32747 R18 2.04868 -0.00087 -0.00129 -0.00233 -0.00362 2.04506 R19 2.72596 0.00134 -0.00538 0.00202 -0.00367 2.72229 R20 2.70509 -0.00072 -0.00057 -0.00121 -0.00178 2.70332 A1 2.11008 0.00004 -0.00031 -0.00051 -0.00081 2.10927 A2 2.12331 -0.00013 -0.00150 0.00000 -0.00150 2.12181 A3 2.04978 0.00010 0.00180 0.00052 0.00231 2.05209 A4 2.12339 0.00039 0.00073 0.00148 0.00200 2.12539 A5 2.11908 -0.00021 -0.00163 -0.00026 -0.00178 2.11730 A6 2.04058 -0.00018 0.00092 -0.00124 -0.00022 2.04036 A7 2.05101 -0.00035 0.00001 -0.00041 -0.00028 2.05073 A8 2.10697 -0.00059 0.00059 -0.00494 -0.00351 2.10346 A9 2.11932 0.00096 0.00019 0.00555 0.00468 2.12400 A10 2.05527 0.00003 -0.00081 -0.00075 -0.00164 2.05363 A11 2.11877 -0.00019 0.00348 0.00320 0.00595 2.12472 A12 2.10266 0.00016 -0.00154 -0.00159 -0.00256 2.10010 A13 2.12629 -0.00002 0.00083 0.00059 0.00124 2.12753 A14 2.03840 -0.00001 0.00247 -0.00171 0.00084 2.03924 A15 2.11850 0.00003 -0.00330 0.00112 -0.00209 2.11641 A16 2.10030 -0.00008 -0.00021 -0.00041 -0.00059 2.09971 A17 2.05431 0.00011 0.00191 -0.00004 0.00185 2.05616 A18 2.12857 -0.00003 -0.00169 0.00044 -0.00126 2.12731 A19 2.13448 0.00055 -0.00018 0.00793 0.00741 2.14189 A20 1.73610 -0.00002 -0.01831 0.00192 -0.01723 1.71887 A21 2.13811 -0.00045 0.00238 -0.00803 -0.00502 2.13308 A22 1.49541 0.00075 0.00868 0.01464 0.02342 1.51882 A23 1.94854 -0.00023 -0.00223 -0.00166 -0.00411 1.94443 A24 1.79848 -0.00025 0.01154 -0.00967 0.00230 1.80078 A25 2.14483 -0.00005 -0.00297 -0.00386 -0.00676 2.13806 A26 1.57904 0.00081 -0.00179 0.00770 0.00487 1.58390 A27 2.17078 -0.00009 0.00350 0.00358 0.00654 2.17732 A28 1.81913 -0.00019 0.03068 -0.00037 0.03099 1.85012 A29 1.96589 0.00015 -0.00122 0.00081 -0.00023 1.96566 A30 1.37214 -0.00093 -0.01161 -0.01580 -0.02701 1.34513 A31 1.73554 -0.00252 -0.00381 -0.00415 -0.01079 1.72475 A32 1.70078 0.00152 0.00057 0.00601 0.00699 1.70777 A33 2.22556 0.00075 0.01128 0.00617 0.01842 2.24398 A34 2.03516 0.00222 0.01779 0.01448 0.02941 2.06456 D1 -0.00509 -0.00007 0.01199 -0.00629 0.00563 0.00054 D2 -3.12820 0.00004 0.01081 -0.00534 0.00543 -3.12277 D3 3.13149 -0.00010 0.00860 -0.00389 0.00470 3.13619 D4 0.00838 0.00002 0.00743 -0.00293 0.00449 0.01288 D5 0.00470 -0.00013 -0.00224 -0.00264 -0.00489 -0.00019 D6 -3.13716 -0.00006 -0.00561 -0.00133 -0.00689 3.13914 D7 -3.13208 -0.00011 0.00100 -0.00495 -0.00398 -3.13606 D8 0.00925 -0.00004 -0.00236 -0.00363 -0.00598 0.00326 D9 0.00624 0.00025 -0.00707 0.00871 0.00173 0.00797 D10 3.03306 0.00044 0.00011 0.01100 0.01100 3.04406 D11 3.13014 0.00014 -0.00597 0.00781 0.00191 3.13205 D12 -0.12623 0.00033 0.00121 0.01010 0.01118 -0.11505 D13 -0.00677 -0.00023 -0.00679 -0.00269 -0.00947 -0.01624 D14 3.01320 -0.00014 0.00281 0.00518 0.00794 3.02114 D15 -3.03273 -0.00031 -0.01406 -0.00426 -0.01829 -3.05101 D16 -0.01275 -0.00021 -0.00446 0.00360 -0.00088 -0.01363 D17 2.83631 -0.00106 0.01676 -0.02299 -0.00609 2.83022 D18 -1.86096 -0.00007 0.01550 -0.00285 0.01221 -1.84876 D19 0.09708 -0.00061 0.01734 -0.01716 0.00012 0.09721 D20 -0.42460 -0.00096 0.02422 -0.02104 0.00322 -0.42138 D21 1.16131 0.00003 0.02295 -0.00091 0.02152 1.18283 D22 3.11936 -0.00050 0.02480 -0.01522 0.00943 3.12879 D23 0.00677 0.00004 0.01656 -0.00592 0.01058 0.01734 D24 -3.13488 0.00001 0.01798 -0.00388 0.01402 -3.12086 D25 -3.01438 -0.00003 0.00663 -0.01405 -0.00720 -3.02158 D26 0.12716 -0.00006 0.00804 -0.01202 -0.00375 0.12341 D27 -2.96086 -0.00006 -0.02907 0.00768 -0.02103 -2.98189 D28 -1.08743 0.00025 0.00622 0.01166 0.01824 -1.06919 D29 0.24770 -0.00031 -0.00964 -0.00280 -0.01250 0.23521 D30 0.05584 0.00003 -0.01913 0.01583 -0.00308 0.05276 D31 1.92928 0.00033 0.01616 0.01981 0.03619 1.96547 D32 -3.01878 -0.00023 0.00029 0.00535 0.00545 -3.01332 D33 -0.00559 0.00014 -0.01233 0.00877 -0.00349 -0.00908 D34 3.13628 0.00007 -0.00881 0.00739 -0.00140 3.13488 D35 3.13606 0.00018 -0.01382 0.00664 -0.00708 3.12898 D36 -0.00525 0.00011 -0.01030 0.00526 -0.00500 -0.01025 D37 -0.77993 -0.00019 -0.04976 -0.02163 -0.07050 -0.85043 D38 -3.05085 -0.00070 -0.06073 -0.02886 -0.08892 -3.13977 D39 1.35022 0.00048 -0.04881 -0.01137 -0.05998 1.29023 D40 -0.92071 -0.00003 -0.05978 -0.01859 -0.07841 -0.99911 D41 -2.99158 0.00041 -0.04939 -0.00995 -0.05888 -3.05045 D42 1.02069 -0.00010 -0.06036 -0.01717 -0.07730 0.94339 D43 1.15133 -0.00085 -0.04626 -0.03884 -0.08576 1.06557 D44 -2.96387 -0.00069 -0.04486 -0.04055 -0.08517 -3.04904 D45 -1.03123 -0.00069 -0.05163 -0.04275 -0.09503 -1.12626 D46 -0.21517 0.00097 0.05242 0.03286 0.08674 -0.12842 D47 1.65331 0.00114 0.05457 0.03980 0.09427 1.74758 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.185907 0.001800 NO RMS Displacement 0.033313 0.001200 NO Predicted change in Energy=-3.379700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880449 -0.953625 -0.436773 2 6 0 1.709195 -1.479478 -0.014132 3 6 0 0.647613 -0.644000 0.546989 4 6 0 0.894082 0.803580 0.628105 5 6 0 2.191263 1.300117 0.160946 6 6 0 3.130863 0.473494 -0.347986 7 1 0 -1.276905 -0.691791 1.525746 8 1 0 3.671436 -1.580143 -0.849917 9 1 0 1.520027 -2.551432 -0.061202 10 6 0 -0.567594 -1.184022 0.860880 11 6 0 -0.078512 1.673940 1.003717 12 1 0 2.367429 2.373542 0.245736 13 1 0 4.091780 0.843263 -0.700545 14 1 0 0.041332 2.746997 0.930207 15 16 0 -1.786125 -0.315897 -0.885986 16 8 0 -1.363858 1.057956 -0.788641 17 8 0 -3.052506 -0.886168 -0.543212 18 1 0 -1.015946 1.390307 1.464070 19 1 0 -0.761565 -2.246026 0.793081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351659 0.000000 3 C 2.459515 1.462818 0.000000 4 C 2.857865 2.507834 1.470652 0.000000 5 C 2.431378 2.826515 2.512265 1.465423 0.000000 6 C 1.451640 2.438585 2.866409 2.462701 1.350986 7 H 4.604740 3.450864 2.159634 2.784794 4.225939 8 H 1.090354 2.135195 3.459944 3.947199 3.392440 9 H 2.131852 1.089535 2.183872 3.481818 3.915908 10 C 3.691340 2.456972 1.366339 2.478154 3.777850 11 C 4.211242 3.765097 2.471579 1.358142 2.449874 12 H 3.434974 3.917469 3.486271 2.186718 1.091085 13 H 2.183050 3.397499 3.953553 3.462969 2.136082 14 H 4.860435 4.640758 3.466021 2.143670 2.703226 15 S 4.731322 3.785672 2.843264 3.275547 4.418957 16 O 4.710034 4.059814 2.954079 2.677718 3.687715 17 O 5.934294 4.827602 3.864980 4.450033 5.724753 18 H 4.928399 4.224587 2.783320 2.165939 3.463012 19 H 4.055504 2.709953 2.147751 3.473973 4.657673 6 7 8 9 10 6 C 0.000000 7 H 4.929216 0.000000 8 H 2.182104 5.560487 0.000000 9 H 3.439072 3.714767 2.488782 0.000000 10 C 4.229339 1.089706 4.588368 2.660490 0.000000 11 C 3.683511 2.702840 5.299728 4.641460 2.903025 12 H 2.132022 4.931112 4.304940 5.006763 4.652852 13 H 1.088296 6.011284 2.464122 4.306580 5.315798 14 H 4.043241 3.730640 5.922047 5.589525 3.978506 15 S 5.008927 2.493402 5.602195 4.075356 2.300000 16 O 4.553931 2.902682 5.684849 4.676927 2.895069 17 O 6.334102 2.733337 6.766614 4.890143 2.869666 18 H 4.617371 2.099294 6.012458 4.928988 2.681796 19 H 4.883526 1.793884 4.774342 2.455348 1.081699 11 12 13 14 15 11 C 0.000000 12 H 2.654544 0.000000 13 H 4.581033 2.492104 0.000000 14 H 1.082228 2.453304 4.763369 0.000000 15 S 3.232085 5.076011 5.993981 4.002434 0.000000 16 O 2.290000 4.089402 5.460572 2.789598 1.440575 17 O 4.218031 6.373684 7.352313 4.994265 1.430533 18 H 1.082199 3.728045 5.574377 1.800959 3.004509 19 H 3.984604 5.606300 5.943870 5.059025 2.755792 16 17 18 19 16 O 0.000000 17 O 2.586771 0.000000 18 H 2.303521 3.655010 0.000000 19 H 3.712264 2.980487 3.706461 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 2.636494 -1.225432 -0.438670 2 6 0 1.470315 -1.566705 0.153397 3 6 0 0.542598 -0.558452 0.665844 4 6 0 0.918622 0.854235 0.505414 5 6 0 2.202925 1.147797 -0.136343 6 6 0 3.015412 0.167822 -0.588755 7 1 0 -1.276581 -0.274585 1.794571 8 1 0 3.327869 -1.979911 -0.815012 9 1 0 1.186506 -2.610294 0.285544 10 6 0 -0.678775 -0.924978 1.156545 11 6 0 0.064414 1.861359 0.822555 12 1 0 2.477569 2.199543 -0.230497 13 1 0 3.966336 0.386268 -1.070849 14 1 0 0.268042 2.895538 0.577142 15 16 0 -1.979907 -0.201054 -0.596450 16 8 0 -1.434294 1.124003 -0.744059 17 8 0 -3.251859 -0.588153 -0.068514 18 1 0 -0.845550 1.740912 1.395804 19 1 0 -0.968477 -1.961275 1.267154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9820947 0.6924618 0.5963408 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 336.9542935404 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008375 -0.001014 0.003553 Ang= 1.05 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) = -0.351621044371E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 0.000451309 0.000029019 -0.000103724 2 6 0.000069490 -0.000513128 0.000067960 3 6 -0.000355966 0.000682102 0.000644983 4 6 0.000023381 0.000254518 0.000289347 5 6 0.000090251 0.000279177 0.000113688 6 6 0.000130180 -0.000025422 0.000019685 7 1 0.000562961 -0.000647162 -0.000060606 8 1 0.000093587 0.000123357 0.000057134 9 1 -0.000245383 -0.000088927 -0.000221494 10 6 0.005164395 -0.000935427 0.008225483 11 6 0.002952382 -0.000297518 0.002034962 12 1 -0.000427451 -0.000005891 -0.000259296 13 1 0.000044841 -0.000162156 0.000155841 14 1 -0.000126449 0.000420939 -0.000751367 15 16 -0.006905726 0.000406633 -0.007002914 16 8 -0.001531533 0.001247728 0.000009302 17 8 0.000761151 0.000641149 -0.001125966 18 1 -0.000229993 -0.000352328 -0.001012432 19 1 -0.000521426 -0.001056665 -0.001080586 ------------------------------------------------------------------- Cartesian Forces: Max 0.008225483 RMS 0.001958656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009129357 RMS 0.001080159 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= -4.51D-04 DEPred=-3.38D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.9490D+00 8.5333D-01 Trust test= 1.34D+00 RLast= 2.84D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00343 0.01638 0.01978 0.02080 0.02109 Eigenvalues --- 0.02113 0.02119 0.02124 0.02210 0.02274 Eigenvalues --- 0.02820 0.04263 0.04746 0.05515 0.06232 Eigenvalues --- 0.08436 0.09153 0.09869 0.11368 0.12171 Eigenvalues --- 0.13187 0.15992 0.16001 0.16015 0.16312 Eigenvalues --- 0.18191 0.18803 0.22000 0.22603 0.23159 Eigenvalues --- 0.24544 0.31797 0.32819 0.32869 0.33845 Eigenvalues --- 0.34882 0.34922 0.35024 0.35049 0.39067 Eigenvalues --- 0.41465 0.41834 0.43294 0.44560 0.45799 Eigenvalues --- 0.56380 0.64881 0.88928 0.937001000.00000 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 RFO step: Lambda=-7.52086168D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65641 -0.65641 Iteration 1 RMS(Cart)= 0.02623926 RMS(Int)= 0.00093098 Iteration 2 RMS(Cart)= 0.00098611 RMS(Int)= 0.00042597 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00042597 Iteration 1 RMS(Cart)= 0.00001798 RMS(Int)= 0.00000449 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55427 0.00056 -0.00122 0.00166 0.00049 2.55476 R2 2.74320 0.00007 0.00032 0.00093 0.00137 2.74457 R3 2.06047 -0.00002 0.00017 0.00001 0.00018 2.06065 R4 2.76432 0.00055 0.00118 0.00237 0.00349 2.76781 R5 2.05892 0.00014 0.00034 0.00047 0.00081 2.05973 R6 2.77913 -0.00027 -0.00160 -0.00044 -0.00186 2.77727 R7 2.58201 0.00025 0.00045 0.00025 0.00080 2.58280 R8 2.76925 -0.00014 0.00313 -0.00009 0.00299 2.77224 R9 2.56652 -0.00085 0.00142 -0.00523 -0.00361 2.56291 R10 2.55299 0.00023 -0.00054 0.00008 -0.00039 2.55260 R11 2.06185 -0.00009 -0.00009 -0.00026 -0.00036 2.06149 R12 2.05658 -0.00007 0.00014 -0.00017 -0.00003 2.05655 R13 2.05925 -0.00070 -0.00367 -0.00250 -0.00617 2.05307 R14 4.34637 0.00913 0.00000 0.00000 0.00000 4.34637 R15 2.04412 0.00120 -0.00158 0.00444 0.00287 2.04698 R16 2.04511 0.00045 0.00002 0.00097 0.00098 2.04610 R17 4.32747 0.00227 0.00000 0.00000 0.00000 4.32747 R18 2.04506 -0.00014 -0.00238 -0.00057 -0.00295 2.04211 R19 2.72229 0.00178 -0.00241 0.00253 -0.00018 2.72212 R20 2.70332 -0.00120 -0.00117 -0.00213 -0.00329 2.70002 A1 2.10927 -0.00004 -0.00053 -0.00005 -0.00055 2.10872 A2 2.12181 0.00017 -0.00098 0.00158 0.00057 2.12238 A3 2.05209 -0.00013 0.00151 -0.00151 -0.00002 2.05208 A4 2.12539 -0.00011 0.00131 -0.00029 0.00088 2.12626 A5 2.11730 0.00018 -0.00117 0.00134 0.00025 2.11755 A6 2.04036 -0.00007 -0.00014 -0.00107 -0.00113 2.03923 A7 2.05073 -0.00016 -0.00018 -0.00091 -0.00100 2.04972 A8 2.10346 -0.00017 -0.00230 -0.00059 -0.00228 2.10117 A9 2.12400 0.00032 0.00307 0.00135 0.00369 2.12769 A10 2.05363 0.00037 -0.00108 0.00142 0.00035 2.05397 A11 2.12472 -0.00038 0.00391 -0.00175 0.00149 2.12622 A12 2.10010 0.00000 -0.00168 0.00030 -0.00088 2.09921 A13 2.12753 -0.00007 0.00081 -0.00016 0.00054 2.12806 A14 2.03924 -0.00026 0.00055 -0.00235 -0.00174 2.03750 A15 2.11641 0.00033 -0.00137 0.00251 0.00120 2.11761 A16 2.09971 0.00002 -0.00039 0.00007 -0.00027 2.09944 A17 2.05616 -0.00014 0.00121 -0.00126 -0.00007 2.05609 A18 2.12731 0.00012 -0.00083 0.00119 0.00033 2.12765 A19 2.14189 0.00013 0.00486 0.00296 0.00753 2.14942 A20 1.71887 0.00081 -0.01131 0.00722 -0.00469 1.71418 A21 2.13308 -0.00013 -0.00330 -0.00230 -0.00527 2.12781 A22 1.51882 -0.00018 0.01537 0.00108 0.01651 1.53534 A23 1.94443 0.00004 -0.00269 0.00136 -0.00134 1.94310 A24 1.80078 -0.00077 0.00151 -0.01388 -0.01217 1.78861 A25 2.13806 0.00003 -0.00444 -0.00008 -0.00430 2.13377 A26 1.58390 0.00175 0.00319 0.01119 0.01343 1.59733 A27 2.17732 -0.00027 0.00429 -0.00162 0.00226 2.17958 A28 1.85012 -0.00110 0.02034 -0.00901 0.01189 1.86201 A29 1.96566 0.00026 -0.00015 0.00262 0.00261 1.96828 A30 1.34513 -0.00133 -0.01773 -0.01725 -0.03464 1.31048 A31 1.72475 -0.00232 -0.00709 -0.00590 -0.01508 1.70967 A32 1.70777 0.00145 0.00459 0.00637 0.01145 1.71922 A33 2.24398 0.00035 0.01209 0.00224 0.01509 2.25906 A34 2.06456 0.00112 0.01930 0.00659 0.02337 2.08793 D1 0.00054 -0.00018 0.00370 -0.00963 -0.00598 -0.00543 D2 -3.12277 -0.00009 0.00356 -0.00906 -0.00554 -3.12831 D3 3.13619 -0.00016 0.00308 -0.00659 -0.00352 3.13266 D4 0.01288 -0.00006 0.00295 -0.00603 -0.00309 0.00979 D5 -0.00019 -0.00007 -0.00321 -0.00024 -0.00345 -0.00364 D6 3.13914 0.00001 -0.00452 0.00183 -0.00266 3.13648 D7 -3.13606 -0.00009 -0.00261 -0.00317 -0.00581 3.14131 D8 0.00326 -0.00001 -0.00393 -0.00110 -0.00502 -0.00175 D9 0.00797 0.00028 0.00114 0.00891 0.01010 0.01807 D10 3.04406 0.00027 0.00722 0.00752 0.01465 3.05871 D11 3.13205 0.00019 0.00125 0.00839 0.00969 -3.14145 D12 -0.11505 0.00018 0.00734 0.00700 0.01424 -0.10080 D13 -0.01624 -0.00014 -0.00622 0.00100 -0.00520 -0.02144 D14 3.02114 -0.00023 0.00521 0.00069 0.00586 3.02699 D15 -3.05101 -0.00010 -0.01200 0.00254 -0.00944 -3.06045 D16 -0.01363 -0.00019 -0.00058 0.00222 0.00162 -0.01201 D17 2.83022 -0.00047 -0.00400 -0.00654 -0.01046 2.81976 D18 -1.84876 -0.00014 0.00801 -0.00006 0.00767 -1.84109 D19 0.09721 -0.00057 0.00008 -0.01305 -0.01298 0.08423 D20 -0.42138 -0.00051 0.00211 -0.00813 -0.00601 -0.42739 D21 1.18283 -0.00018 0.01412 -0.00165 0.01212 1.19495 D22 3.12879 -0.00061 0.00619 -0.01464 -0.00852 3.12027 D23 0.01734 -0.00010 0.00694 -0.01065 -0.00376 0.01358 D24 -3.12086 -0.00017 0.00920 -0.01149 -0.00235 -3.12321 D25 -3.02158 0.00001 -0.00472 -0.01021 -0.01479 -3.03637 D26 0.12341 -0.00006 -0.00246 -0.01105 -0.01337 0.11003 D27 -2.98189 0.00019 -0.01380 0.01207 -0.00145 -2.98334 D28 -1.06919 0.00006 0.01197 0.00878 0.02104 -1.04815 D29 0.23521 -0.00028 -0.00820 -0.00414 -0.01239 0.22282 D30 0.05276 0.00012 -0.00202 0.01181 0.00997 0.06273 D31 1.96547 -0.00001 0.02375 0.00851 0.03245 1.99792 D32 -3.01332 -0.00036 0.00358 -0.00440 -0.00097 -3.01430 D33 -0.00908 0.00022 -0.00229 0.01053 0.00830 -0.00078 D34 3.13488 0.00013 -0.00092 0.00838 0.00747 -3.14083 D35 3.12898 0.00029 -0.00465 0.01140 0.00681 3.13579 D36 -0.01025 0.00020 -0.00328 0.00925 0.00599 -0.00427 D37 -0.85043 0.00001 -0.04628 -0.01165 -0.05722 -0.90764 D38 -3.13977 -0.00010 -0.05837 -0.01423 -0.07207 3.07134 D39 1.29023 0.00014 -0.03937 -0.00826 -0.04738 1.24285 D40 -0.99911 0.00003 -0.05147 -0.01083 -0.06224 -1.06135 D41 -3.05045 0.00010 -0.03865 -0.00710 -0.04551 -3.09597 D42 0.94339 0.00000 -0.05074 -0.00968 -0.06037 0.88302 D43 1.06557 -0.00063 -0.05629 -0.02145 -0.07837 0.98720 D44 -3.04904 -0.00021 -0.05591 -0.01946 -0.07533 -3.12438 D45 -1.12626 -0.00007 -0.06238 -0.01927 -0.08214 -1.20840 D46 -0.12842 0.00077 0.05694 0.02009 0.07786 -0.05056 D47 1.74758 0.00082 0.06188 0.02437 0.08604 1.83362 Item Value Threshold Converged? Maximum Force 0.001877 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.139895 0.001800 NO RMS Displacement 0.026072 0.001200 NO Predicted change in Energy=-2.032439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877056 -0.956235 -0.437147 2 6 0 1.700532 -1.474946 -0.019511 3 6 0 0.642984 -0.634040 0.545916 4 6 0 0.896263 0.811523 0.624143 5 6 0 2.197553 1.301741 0.156766 6 6 0 3.135801 0.469963 -0.345665 7 1 0 -1.274923 -0.691188 1.541339 8 1 0 3.665128 -1.586774 -0.849993 9 1 0 1.502315 -2.545400 -0.072992 10 6 0 -0.570522 -1.173372 0.869276 11 6 0 -0.066161 1.686425 1.008404 12 1 0 2.375901 2.374872 0.238235 13 1 0 4.101292 0.833956 -0.691632 14 1 0 0.063874 2.758643 0.932362 15 16 0 -1.787475 -0.320617 -0.886240 16 8 0 -1.414716 1.062452 -0.734053 17 8 0 -3.034711 -0.960197 -0.609143 18 1 0 -1.004476 1.410391 1.467913 19 1 0 -0.763257 -2.236579 0.793103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351921 0.000000 3 C 2.461971 1.464663 0.000000 4 C 2.859168 2.507803 1.469667 0.000000 5 C 2.431649 2.826322 2.513041 1.467008 0.000000 6 C 1.452364 2.439067 2.868428 2.464289 1.350778 7 H 4.606906 3.450197 2.161597 2.795253 4.236379 8 H 1.090449 2.135848 3.462603 3.948610 3.392766 9 H 2.132596 1.089964 2.185130 3.481699 3.916202 10 C 3.693194 2.457351 1.366761 2.480192 3.781018 11 C 4.211389 3.764582 2.470089 1.356234 2.449014 12 H 3.435633 3.917098 3.485860 2.186850 1.090896 13 H 2.183644 3.398002 3.955557 3.464675 2.136076 14 H 4.856941 4.637671 3.463381 2.139895 2.697536 15 S 4.729011 3.774902 2.838386 3.281074 4.427229 16 O 4.752111 4.080898 2.958130 2.692264 3.728178 17 O 5.914269 4.799495 3.868588 4.484701 5.751484 18 H 4.929144 4.225478 2.782786 2.164116 3.461777 19 H 4.050268 2.703827 2.146333 3.474691 4.657363 6 7 8 9 10 6 C 0.000000 7 H 4.935944 0.000000 8 H 2.182820 5.560994 0.000000 9 H 3.440210 3.709072 2.490072 0.000000 10 C 4.232429 1.086440 4.589937 2.658380 0.000000 11 C 3.683184 2.719958 5.299999 4.640892 2.907262 12 H 2.132385 4.942401 4.305925 5.006904 4.655067 13 H 1.088281 6.017965 2.464802 4.307835 5.318988 14 H 4.038335 3.750276 5.918486 5.586835 3.983363 15 S 5.015564 2.508619 5.597799 4.053856 2.300000 16 O 4.605333 2.876143 5.730328 4.686434 2.877887 17 O 6.339558 2.791736 6.733383 4.835797 2.881561 18 H 4.616856 2.120181 6.013392 4.930179 2.687473 19 H 4.881067 1.791617 4.767872 2.445058 1.083217 11 12 13 14 15 11 C 0.000000 12 H 2.651563 0.000000 13 H 4.580882 2.493200 0.000000 14 H 1.082748 2.444292 4.758416 0.000000 15 S 3.252816 5.085647 6.004039 4.026990 0.000000 16 O 2.290000 4.127538 5.520901 2.800041 1.440482 17 O 4.293408 6.412133 7.358554 5.080082 1.428790 18 H 1.080638 3.724148 5.573578 1.801657 3.025146 19 H 3.990270 5.606039 5.941082 5.065154 2.745929 16 17 18 19 16 O 0.000000 17 O 2.594435 0.000000 18 H 2.266718 3.749093 0.000000 19 H 3.693265 2.958876 3.716711 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 2.623573 -1.253575 -0.427550 2 6 0 1.451193 -1.568835 0.167282 3 6 0 0.538881 -0.539297 0.670249 4 6 0 0.933100 0.864275 0.484510 5 6 0 2.221435 1.130154 -0.164807 6 6 0 3.022715 0.132487 -0.597486 7 1 0 -1.266955 -0.229777 1.817269 8 1 0 3.303901 -2.023267 -0.793349 9 1 0 1.149153 -2.606333 0.310079 10 6 0 -0.681477 -0.885640 1.178982 11 6 0 0.100118 1.888261 0.795901 12 1 0 2.506837 2.176855 -0.278903 13 1 0 3.978699 0.330153 -1.078503 14 1 0 0.321855 2.914482 0.531235 15 16 0 -1.982256 -0.193159 -0.586929 16 8 0 -1.468158 1.147743 -0.699505 17 8 0 -3.250041 -0.641521 -0.104091 18 1 0 -0.809367 1.791875 1.371508 19 1 0 -0.979673 -1.920201 1.297819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9710754 0.6915800 0.5931175 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 336.6898450836 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005865 -0.001137 0.002301 Ang= 0.73 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) = -0.378341567375E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.000143766 0.000220065 0.000091735 2 6 -0.000246410 -0.000008432 0.000078265 3 6 0.000036336 -0.000630772 0.000553071 4 6 0.002184954 -0.000408522 0.000128472 5 6 -0.000616261 -0.000099396 0.000250988 6 6 -0.000070902 -0.000364529 0.000023653 7 1 -0.000179732 0.000521007 0.000089554 8 1 -0.000000509 0.000171704 0.000129034 9 1 -0.000107731 0.000154213 -0.000131743 10 6 0.006730198 -0.002597639 0.006959837 11 6 0.002262310 0.001248946 0.002000858 12 1 -0.000277458 0.000012316 -0.000201212 13 1 -0.000014461 -0.000171155 0.000063257 14 1 -0.000475683 0.000428089 -0.000482837 15 16 -0.006167984 0.001383672 -0.006887885 16 8 -0.002056746 0.000631876 -0.001080065 17 8 0.000420655 0.000737625 -0.000639831 18 1 -0.000852615 -0.000479381 -0.000288401 19 1 -0.000424196 -0.000749688 -0.000656750 ------------------------------------------------------------------- Cartesian Forces: Max 0.006959837 RMS 0.001943535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009209817 RMS 0.001059721 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 7 8 9 DE= -2.67D-04 DEPred=-2.03D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.9490D+00 7.3231D-01 Trust test= 1.31D+00 RLast= 2.44D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00300 0.01451 0.01979 0.02080 0.02109 Eigenvalues --- 0.02115 0.02119 0.02124 0.02218 0.02276 Eigenvalues --- 0.02711 0.04196 0.04764 0.05473 0.06047 Eigenvalues --- 0.08436 0.09296 0.09791 0.11309 0.12127 Eigenvalues --- 0.13027 0.15994 0.16002 0.16019 0.16247 Eigenvalues --- 0.17917 0.18771 0.22001 0.22684 0.23310 Eigenvalues --- 0.24561 0.32298 0.32814 0.33076 0.33957 Eigenvalues --- 0.34884 0.34926 0.35021 0.35088 0.39047 Eigenvalues --- 0.41799 0.42485 0.43909 0.44860 0.45865 Eigenvalues --- 0.56976 0.65014 0.88770 0.933851000.00000 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 RFO step: Lambda=-4.20905946D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66039 -0.82658 0.16619 Iteration 1 RMS(Cart)= 0.01618043 RMS(Int)= 0.00033412 Iteration 2 RMS(Cart)= 0.00038497 RMS(Int)= 0.00011028 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011028 Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55476 -0.00022 0.00064 -0.00263 -0.00197 2.55279 R2 2.74457 -0.00034 0.00082 -0.00123 -0.00037 2.74420 R3 2.06065 -0.00015 0.00008 -0.00059 -0.00051 2.06014 R4 2.76781 -0.00058 0.00201 -0.00195 0.00004 2.76786 R5 2.05973 -0.00013 0.00045 -0.00075 -0.00030 2.05943 R6 2.77727 0.00019 -0.00082 0.00062 -0.00017 2.77710 R7 2.58280 -0.00063 0.00041 -0.00157 -0.00108 2.58172 R8 2.77224 -0.00096 0.00118 -0.00148 -0.00032 2.77192 R9 2.56291 0.00130 -0.00274 0.00628 0.00355 2.56646 R10 2.55260 0.00007 -0.00012 -0.00100 -0.00110 2.55150 R11 2.06149 -0.00005 -0.00021 -0.00014 -0.00035 2.06115 R12 2.05655 -0.00009 -0.00005 -0.00030 -0.00036 2.05620 R13 2.05307 0.00040 -0.00315 0.00146 -0.00169 2.05139 R14 4.34637 0.00921 0.00000 0.00000 0.00000 4.34637 R15 2.04698 0.00086 0.00229 0.00114 0.00343 2.05041 R16 2.04610 0.00040 0.00064 0.00080 0.00145 2.04754 R17 4.32747 0.00283 0.00000 0.00000 0.00000 4.32747 R18 2.04211 0.00074 -0.00135 0.00256 0.00121 2.04332 R19 2.72212 0.00101 0.00049 0.00067 0.00109 2.72321 R20 2.70002 -0.00082 -0.00188 -0.00076 -0.00264 2.69739 A1 2.10872 0.00011 -0.00023 0.00061 0.00038 2.10910 A2 2.12238 0.00007 0.00063 -0.00024 0.00039 2.12277 A3 2.05208 -0.00018 -0.00039 -0.00037 -0.00076 2.05131 A4 2.12626 -0.00022 0.00025 -0.00055 -0.00036 2.12590 A5 2.11755 0.00018 0.00046 0.00014 0.00063 2.11818 A6 2.03923 0.00004 -0.00071 0.00041 -0.00028 2.03895 A7 2.04972 0.00009 -0.00062 0.00056 -0.00006 2.04966 A8 2.10117 -0.00003 -0.00093 -0.00097 -0.00174 2.09943 A9 2.12769 -0.00006 0.00166 0.00030 0.00182 2.12951 A10 2.05397 0.00013 0.00050 -0.00047 0.00005 2.05402 A11 2.12622 -0.00027 0.00000 -0.00003 -0.00025 2.12597 A12 2.09921 0.00012 -0.00016 0.00023 0.00028 2.09949 A13 2.12806 -0.00020 0.00015 -0.00057 -0.00048 2.12758 A14 2.03750 -0.00008 -0.00129 0.00023 -0.00103 2.03647 A15 2.11761 0.00028 0.00114 0.00035 0.00152 2.11913 A16 2.09944 0.00009 -0.00008 0.00043 0.00035 2.09979 A17 2.05609 -0.00019 -0.00035 -0.00061 -0.00096 2.05513 A18 2.12765 0.00010 0.00043 0.00018 0.00061 2.12826 A19 2.14942 -0.00019 0.00374 -0.00276 0.00086 2.15028 A20 1.71418 0.00101 -0.00023 0.00642 0.00606 1.72024 A21 2.12781 0.00000 -0.00265 0.00079 -0.00178 2.12603 A22 1.53534 -0.00082 0.00701 -0.00212 0.00489 1.54023 A23 1.94310 0.00024 -0.00020 0.00194 0.00179 1.94489 A24 1.78861 -0.00046 -0.00842 -0.00522 -0.01358 1.77504 A25 2.13377 0.00029 -0.00171 0.00268 0.00109 2.13486 A26 1.59733 0.00162 0.00806 0.00782 0.01556 1.61289 A27 2.17958 -0.00029 0.00040 -0.00140 -0.00109 2.17848 A28 1.86201 -0.00119 0.00270 -0.00457 -0.00175 1.86026 A29 1.96828 0.00000 0.00176 -0.00112 0.00053 1.96881 A30 1.31048 -0.00096 -0.01839 -0.00796 -0.02629 1.28419 A31 1.70967 -0.00142 -0.00817 -0.00128 -0.00988 1.69979 A32 1.71922 0.00126 0.00640 0.00484 0.01143 1.73066 A33 2.25906 -0.00019 0.00690 -0.00144 0.00564 2.26470 A34 2.08793 0.00037 0.01055 0.00250 0.01239 2.10033 D1 -0.00543 -0.00015 -0.00488 -0.00456 -0.00945 -0.01489 D2 -3.12831 -0.00005 -0.00456 -0.00425 -0.00882 -3.13713 D3 3.13266 -0.00014 -0.00311 -0.00335 -0.00646 3.12621 D4 0.00979 -0.00005 -0.00278 -0.00304 -0.00582 0.00397 D5 -0.00364 -0.00005 -0.00147 0.00047 -0.00100 -0.00463 D6 3.13648 0.00004 -0.00061 0.00220 0.00160 3.13808 D7 3.14131 -0.00006 -0.00317 -0.00070 -0.00388 3.13744 D8 -0.00175 0.00004 -0.00232 0.00104 -0.00128 -0.00304 D9 0.01807 0.00024 0.00638 0.00342 0.00980 0.02787 D10 3.05871 0.00016 0.00785 0.00226 0.01009 3.06880 D11 -3.14145 0.00015 0.00608 0.00312 0.00920 -3.13224 D12 -0.10080 0.00007 0.00755 0.00196 0.00949 -0.09131 D13 -0.02144 -0.00014 -0.00186 0.00151 -0.00035 -0.02180 D14 3.02699 -0.00034 0.00255 -0.00189 0.00064 3.02764 D15 -3.06045 -0.00007 -0.00320 0.00276 -0.00042 -3.06087 D16 -0.01201 -0.00026 0.00121 -0.00064 0.00057 -0.01144 D17 2.81976 -0.00014 -0.00589 -0.00333 -0.00922 2.81054 D18 -1.84109 -0.00050 0.00304 -0.00213 0.00087 -1.84021 D19 0.08423 -0.00035 -0.00859 -0.00369 -0.01229 0.07194 D20 -0.42739 -0.00022 -0.00450 -0.00453 -0.00904 -0.43643 D21 1.19495 -0.00058 0.00443 -0.00333 0.00105 1.19600 D22 3.12027 -0.00042 -0.00720 -0.00489 -0.01211 3.10815 D23 0.01358 -0.00005 -0.00424 -0.00556 -0.00981 0.00377 D24 -3.12321 -0.00016 -0.00388 -0.00629 -0.01018 -3.13339 D25 -3.03637 0.00017 -0.00857 -0.00220 -0.01076 -3.04713 D26 0.11003 0.00006 -0.00821 -0.00293 -0.01113 0.09891 D27 -2.98334 0.00015 0.00254 0.00741 0.00999 -2.97334 D28 -1.04815 -0.00010 0.01086 0.00795 0.01893 -1.02922 D29 0.22282 -0.00006 -0.00611 0.00404 -0.00207 0.22074 D30 0.06273 -0.00005 0.00709 0.00389 0.01100 0.07373 D31 1.99792 -0.00030 0.01542 0.00443 0.01993 2.01785 D32 -3.01430 -0.00026 -0.00155 0.00052 -0.00107 -3.01537 D33 -0.00078 0.00015 0.00606 0.00467 0.01074 0.00996 D34 -3.14083 0.00005 0.00517 0.00286 0.00804 -3.13280 D35 3.13579 0.00026 0.00568 0.00543 0.01111 -3.13628 D36 -0.00427 0.00016 0.00479 0.00363 0.00841 0.00415 D37 -0.90764 -0.00002 -0.02607 -0.00569 -0.03166 -0.93930 D38 3.07134 0.00024 -0.03282 -0.00531 -0.03806 3.03328 D39 1.24285 -0.00029 -0.02132 -0.00847 -0.02969 1.21316 D40 -1.06135 -0.00002 -0.02807 -0.00809 -0.03609 -1.09744 D41 -3.09597 -0.00025 -0.02027 -0.00720 -0.02745 -3.12342 D42 0.88302 0.00001 -0.02702 -0.00682 -0.03386 0.84916 D43 0.98720 -0.00057 -0.03750 -0.01480 -0.05257 0.93464 D44 -3.12438 0.00008 -0.03559 -0.01003 -0.04581 3.11300 D45 -1.20840 0.00008 -0.03845 -0.01218 -0.05062 -1.25902 D46 -0.05056 0.00006 0.03700 0.00986 0.04686 -0.00371 D47 1.83362 0.00040 0.04115 0.01469 0.05573 1.88935 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.077261 0.001800 NO RMS Displacement 0.016111 0.001200 NO Predicted change in Energy=-8.321121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.878960 -0.958737 -0.432262 2 6 0 1.698567 -1.472957 -0.023450 3 6 0 0.644184 -0.629405 0.544002 4 6 0 0.901452 0.815369 0.622081 5 6 0 2.203239 1.302161 0.153041 6 6 0 3.142022 0.466436 -0.340186 7 1 0 -1.268241 -0.690297 1.548010 8 1 0 3.667129 -1.591272 -0.841134 9 1 0 1.493702 -2.541569 -0.084864 10 6 0 -0.568802 -1.167609 0.868768 11 6 0 -0.059292 1.693646 1.009464 12 1 0 2.379734 2.376037 0.225776 13 1 0 4.110910 0.825834 -0.680823 14 1 0 0.068585 2.766306 0.925509 15 16 0 -1.798666 -0.320597 -0.880520 16 8 0 -1.455601 1.066521 -0.693807 17 8 0 -3.032559 -0.996326 -0.638950 18 1 0 -0.998224 1.418264 1.469609 19 1 0 -0.764643 -2.231190 0.780818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350879 0.000000 3 C 2.460847 1.464686 0.000000 4 C 2.858256 2.507695 1.469576 0.000000 5 C 2.431221 2.826149 2.512857 1.466839 0.000000 6 C 1.452170 2.438263 2.867377 2.463305 1.350194 7 H 4.603564 3.447317 2.160812 2.798560 4.238749 8 H 1.090178 2.134909 3.461500 3.947390 3.391653 9 H 2.131896 1.089805 2.184839 3.481316 3.915903 10 C 3.690984 2.455658 1.366189 2.480866 3.781036 11 C 4.212722 3.766212 2.471457 1.358111 2.450667 12 H 3.435544 3.916741 3.485124 2.185878 1.090712 13 H 2.182700 3.396465 3.954252 3.463855 2.135749 14 H 4.859804 4.639905 3.465216 2.142870 2.701329 15 S 4.742187 3.780627 2.844669 3.292242 4.440364 16 O 4.791502 4.104522 2.969416 2.711150 3.762949 17 O 5.915250 4.794744 3.879748 4.510972 5.772683 18 H 4.929482 4.226235 2.783379 2.165768 3.463552 19 H 4.045558 2.699847 2.146297 3.476002 4.656930 6 7 8 9 10 6 C 0.000000 7 H 4.934950 0.000000 8 H 2.181936 5.556765 0.000000 9 H 3.439512 3.704297 2.489737 0.000000 10 C 4.231062 1.085546 4.587631 2.655392 0.000000 11 C 3.684564 2.726678 5.301095 4.641809 2.909669 12 H 2.132598 4.945546 4.305256 5.006436 4.654539 13 H 1.088092 6.016778 2.462731 4.306315 5.317401 14 H 4.041956 3.758020 5.921067 5.587965 3.985620 15 S 5.032075 2.513123 5.611691 4.050367 2.300000 16 O 4.650085 2.854339 5.773035 4.699735 2.866947 17 O 6.352510 2.826529 6.729090 4.814751 2.893553 18 H 4.617680 2.127225 6.013514 4.930148 2.689266 19 H 4.878101 1.793473 4.762439 2.438415 1.085032 11 12 13 14 15 11 C 0.000000 12 H 2.651164 0.000000 13 H 4.582658 2.494398 0.000000 14 H 1.083513 2.446088 4.762996 0.000000 15 S 3.264144 5.094580 6.023062 4.034518 0.000000 16 O 2.290000 4.155750 5.571727 2.799035 1.441059 17 O 4.335151 6.435332 7.372325 5.120745 1.427395 18 H 1.081278 3.724922 5.574816 1.803148 3.031080 19 H 3.994263 5.605508 5.937408 5.068548 2.734888 16 17 18 19 16 O 0.000000 17 O 2.597141 0.000000 18 H 2.239036 3.796681 0.000000 19 H 3.677885 2.946875 3.721224 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 2.625505 -1.264253 -0.418461 2 6 0 1.448696 -1.568866 0.170779 3 6 0 0.543099 -0.530850 0.668496 4 6 0 0.944480 0.869100 0.471811 5 6 0 2.232763 1.123343 -0.181873 6 6 0 3.032161 0.118144 -0.598481 7 1 0 -1.254770 -0.211359 1.823789 8 1 0 3.303816 -2.039595 -0.775151 9 1 0 1.137010 -2.603298 0.313877 10 6 0 -0.676801 -0.869154 1.182175 11 6 0 0.116704 1.901037 0.778986 12 1 0 2.518008 2.167971 -0.312413 13 1 0 3.991575 0.305913 -1.076196 14 1 0 0.337820 2.924123 0.498978 15 16 0 -1.990470 -0.189407 -0.579136 16 8 0 -1.498665 1.162322 -0.666345 17 8 0 -3.252703 -0.673841 -0.121369 18 1 0 -0.792877 1.811923 1.356812 19 1 0 -0.981756 -1.904032 1.297608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9699706 0.6887059 0.5889687 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 336.4294778386 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002388 -0.000983 0.000427 Ang= 0.30 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) = -0.389627144324E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.000793496 0.000411205 -0.000293317 2 6 -0.001066157 -0.000364555 0.000323995 3 6 0.000181308 -0.000229024 0.000383129 4 6 0.000247812 0.001083152 0.000749930 5 6 -0.001274829 0.000292205 0.000548328 6 6 0.000455672 -0.000436423 -0.000255190 7 1 -0.000453594 0.000792597 0.000062174 8 1 0.000128689 0.000033646 0.000014006 9 1 -0.000050737 -0.000003486 -0.000010293 10 6 0.006098650 -0.004008060 0.006615803 11 6 0.003311572 -0.000037274 0.001039214 12 1 -0.000063396 0.000071031 -0.000029665 13 1 0.000064721 -0.000046247 -0.000050540 14 1 -0.000298656 -0.000146240 -0.000183481 15 16 -0.005210392 0.002732757 -0.006764131 16 8 -0.002183196 -0.000091107 -0.001768220 17 8 -0.000081150 0.000418869 -0.000246860 18 1 -0.000434616 -0.000377589 -0.000013964 19 1 -0.000165196 -0.000095457 -0.000120918 ------------------------------------------------------------------- Cartesian Forces: Max 0.006764131 RMS 0.001899934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009049492 RMS 0.001018364 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= -1.13D-04 DEPred=-8.32D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.9490D+00 4.6304D-01 Trust test= 1.36D+00 RLast= 1.54D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00302 0.01368 0.01979 0.02081 0.02109 Eigenvalues --- 0.02115 0.02119 0.02124 0.02201 0.02270 Eigenvalues --- 0.02652 0.04201 0.04761 0.05480 0.05792 Eigenvalues --- 0.08423 0.09356 0.09704 0.10274 0.12119 Eigenvalues --- 0.13009 0.15862 0.16001 0.16006 0.16023 Eigenvalues --- 0.16897 0.19235 0.22001 0.22582 0.23308 Eigenvalues --- 0.24617 0.32484 0.32850 0.33177 0.33538 Eigenvalues --- 0.34886 0.34929 0.35030 0.35080 0.38925 Eigenvalues --- 0.41745 0.42366 0.44227 0.45723 0.48039 Eigenvalues --- 0.56753 0.64916 0.88597 0.935051000.00000 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 RFO step: Lambda=-2.41547759D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25832 0.10559 -0.76284 0.39893 Iteration 1 RMS(Cart)= 0.00785505 RMS(Int)= 0.00024604 Iteration 2 RMS(Cart)= 0.00005394 RMS(Int)= 0.00024103 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024103 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55279 0.00104 0.00041 0.00119 0.00159 2.55438 R2 2.74420 -0.00001 0.00021 0.00000 0.00015 2.74435 R3 2.06014 0.00007 -0.00017 0.00023 0.00006 2.06020 R4 2.76786 -0.00021 0.00057 -0.00053 0.00007 2.76793 R5 2.05943 0.00001 0.00001 -0.00010 -0.00009 2.05935 R6 2.77710 0.00021 0.00025 0.00041 0.00057 2.77767 R7 2.58172 -0.00014 -0.00026 0.00013 -0.00014 2.58158 R8 2.77192 -0.00081 -0.00090 -0.00063 -0.00151 2.77041 R9 2.56646 -0.00113 -0.00126 -0.00078 -0.00219 2.56427 R10 2.55150 0.00078 -0.00010 0.00135 0.00121 2.55271 R11 2.06115 0.00006 -0.00016 0.00026 0.00009 2.06124 R12 2.05620 0.00006 -0.00019 0.00026 0.00007 2.05627 R13 2.05139 0.00068 -0.00045 0.00191 0.00146 2.05285 R14 4.34637 0.00905 0.00000 0.00000 0.00000 4.34637 R15 2.05041 0.00013 0.00289 -0.00150 0.00139 2.05181 R16 2.04754 -0.00017 0.00072 -0.00104 -0.00032 2.04723 R17 4.32747 0.00298 0.00000 0.00000 0.00000 4.32747 R18 2.04332 0.00047 0.00068 0.00115 0.00184 2.04516 R19 2.72321 0.00011 0.00168 -0.00056 0.00127 2.72448 R20 2.69739 -0.00017 -0.00117 0.00003 -0.00114 2.69625 A1 2.10910 -0.00009 0.00022 0.00000 0.00018 2.10928 A2 2.12277 0.00015 0.00091 -0.00010 0.00083 2.12360 A3 2.05131 -0.00006 -0.00112 0.00010 -0.00100 2.05031 A4 2.12590 -0.00021 -0.00057 -0.00014 -0.00066 2.12524 A5 2.11818 0.00015 0.00096 -0.00018 0.00076 2.11894 A6 2.03895 0.00006 -0.00040 0.00033 -0.00010 2.03885 A7 2.04966 0.00010 -0.00027 0.00021 -0.00015 2.04951 A8 2.09943 0.00023 0.00012 0.00057 0.00038 2.09982 A9 2.12951 -0.00033 -0.00005 -0.00073 -0.00036 2.12915 A10 2.05402 0.00027 0.00080 0.00023 0.00103 2.05505 A11 2.12597 -0.00001 -0.00189 -0.00010 -0.00171 2.12426 A12 2.09949 -0.00027 0.00077 -0.00018 0.00041 2.09990 A13 2.12758 -0.00004 -0.00042 -0.00011 -0.00051 2.12706 A14 2.03647 -0.00004 -0.00124 0.00078 -0.00046 2.03601 A15 2.11913 0.00007 0.00166 -0.00068 0.00098 2.12010 A16 2.09979 -0.00004 0.00023 -0.00015 0.00002 2.09981 A17 2.05513 -0.00005 -0.00101 0.00017 -0.00082 2.05431 A18 2.12826 0.00009 0.00078 -0.00002 0.00079 2.12906 A19 2.15028 -0.00030 0.00000 -0.00307 -0.00294 2.14734 A20 1.72024 0.00053 0.00673 0.00218 0.00924 1.72948 A21 2.12603 0.00017 -0.00038 0.00185 0.00132 2.12735 A22 1.54023 -0.00075 -0.00207 -0.00322 -0.00533 1.53490 A23 1.94489 0.00019 0.00161 0.00098 0.00259 1.94748 A24 1.77504 -0.00002 -0.00886 0.00106 -0.00791 1.76712 A25 2.13486 0.00004 0.00142 0.00123 0.00261 2.13747 A26 1.61289 0.00163 0.00697 0.00504 0.01247 1.62536 A27 2.17848 -0.00010 -0.00207 -0.00088 -0.00274 2.17574 A28 1.86026 -0.00114 -0.00848 0.00101 -0.00779 1.85247 A29 1.96881 0.00005 0.00118 -0.00052 0.00035 1.96916 A30 1.28419 -0.00057 -0.00863 -0.00374 -0.01255 1.27164 A31 1.69979 -0.00105 -0.00373 -0.00068 -0.00324 1.69656 A32 1.73066 0.00082 0.00433 0.00303 0.00715 1.73781 A33 2.26470 -0.00019 -0.00040 -0.00087 -0.00168 2.26302 A34 2.10033 -0.00004 -0.00002 0.00045 0.00181 2.10214 D1 -0.01489 -0.00003 -0.00686 0.00106 -0.00578 -0.02066 D2 -3.13713 0.00003 -0.00646 0.00093 -0.00550 3.14055 D3 3.12621 -0.00006 -0.00482 0.00052 -0.00430 3.12191 D4 0.00397 0.00000 -0.00442 0.00039 -0.00402 -0.00006 D5 -0.00463 -0.00003 0.00044 0.00063 0.00107 -0.00356 D6 3.13808 0.00001 0.00219 0.00044 0.00261 3.14068 D7 3.13744 0.00000 -0.00153 0.00116 -0.00035 3.13709 D8 -0.00304 0.00004 0.00023 0.00096 0.00119 -0.00185 D9 0.02787 0.00012 0.00552 -0.00149 0.00400 0.03186 D10 3.06880 0.00010 0.00355 -0.00106 0.00254 3.07134 D11 -3.13224 0.00005 0.00514 -0.00137 0.00374 -3.12850 D12 -0.09131 0.00004 0.00317 -0.00094 0.00229 -0.08902 D13 -0.02180 -0.00014 0.00180 0.00031 0.00210 -0.01969 D14 3.02764 -0.00022 -0.00087 -0.00034 -0.00118 3.02646 D15 -3.06087 -0.00015 0.00375 -0.00020 0.00354 -3.05733 D16 -0.01144 -0.00024 0.00109 -0.00086 0.00025 -0.01119 D17 2.81054 0.00009 -0.00376 0.00201 -0.00179 2.80875 D18 -1.84021 -0.00053 -0.00185 -0.00101 -0.00269 -1.84290 D19 0.07194 -0.00013 -0.00795 0.00255 -0.00538 0.06656 D20 -0.43643 0.00009 -0.00580 0.00252 -0.00330 -0.43973 D21 1.19600 -0.00053 -0.00390 -0.00050 -0.00419 1.19180 D22 3.10815 -0.00012 -0.00999 0.00306 -0.00689 3.10126 D23 0.00377 0.00007 -0.00812 0.00132 -0.00677 -0.00301 D24 -3.13339 -0.00001 -0.00908 0.00145 -0.00759 -3.14098 D25 -3.04713 0.00014 -0.00529 0.00196 -0.00342 -3.05054 D26 0.09891 0.00006 -0.00624 0.00209 -0.00424 0.09467 D27 -2.97334 -0.00018 0.01044 -0.00091 0.00934 -2.96400 D28 -1.02922 -0.00043 0.00527 0.00418 0.00934 -1.01989 D29 0.22074 0.00006 -0.00006 0.00335 0.00331 0.22405 D30 0.07373 -0.00024 0.00770 -0.00156 0.00600 0.07973 D31 2.01785 -0.00049 0.00252 0.00353 0.00600 2.02384 D32 -3.01537 0.00000 -0.00281 0.00270 -0.00003 -3.01540 D33 0.00996 0.00001 0.00719 -0.00183 0.00532 0.01528 D34 -3.13280 -0.00003 0.00536 -0.00163 0.00372 -3.12908 D35 -3.13628 0.00010 0.00818 -0.00197 0.00617 -3.13011 D36 0.00415 0.00005 0.00635 -0.00176 0.00457 0.00872 D37 -0.93930 0.00010 -0.00088 -0.00563 -0.00694 -0.94625 D38 3.03328 0.00039 -0.00059 -0.00546 -0.00638 3.02690 D39 1.21316 -0.00029 -0.00098 -0.00912 -0.01023 1.20294 D40 -1.09744 0.00000 -0.00070 -0.00894 -0.00966 -1.10710 D41 -3.12342 -0.00026 -0.00017 -0.00875 -0.00903 -3.13245 D42 0.84916 0.00004 0.00012 -0.00857 -0.00846 0.84070 D43 0.93464 -0.00029 -0.00789 -0.00985 -0.01756 0.91708 D44 3.11300 0.00010 -0.00527 -0.00630 -0.01192 3.10107 D45 -1.25902 0.00027 -0.00506 -0.00785 -0.01243 -1.27146 D46 -0.00371 0.00013 0.00583 0.00844 0.01367 0.00996 D47 1.88935 0.00020 0.00810 0.01159 0.01976 1.90911 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.038305 0.001800 NO RMS Displacement 0.007857 0.001200 NO Predicted change in Energy=-2.851259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884482 -0.959539 -0.427746 2 6 0 1.701118 -1.473428 -0.024371 3 6 0 0.646943 -0.629233 0.542608 4 6 0 0.905623 0.815551 0.621524 5 6 0 2.206141 1.302721 0.151855 6 6 0 3.147372 0.465793 -0.336395 7 1 0 -1.264904 -0.686152 1.545578 8 1 0 3.674868 -1.591822 -0.832794 9 1 0 1.493901 -2.541305 -0.089751 10 6 0 -0.567446 -1.165717 0.864653 11 6 0 -0.055643 1.692252 1.007117 12 1 0 2.379400 2.377534 0.219061 13 1 0 4.117517 0.823969 -0.674851 14 1 0 0.065832 2.765025 0.917455 15 16 0 -1.811641 -0.318805 -0.874519 16 8 0 -1.475871 1.069422 -0.677857 17 8 0 -3.042961 -1.000095 -0.639076 18 1 0 -0.994242 1.413092 1.467949 19 1 0 -0.768031 -2.228648 0.770642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351719 0.000000 3 C 2.461152 1.464724 0.000000 4 C 2.857936 2.507872 1.469878 0.000000 5 C 2.431852 2.827208 2.513211 1.466039 0.000000 6 C 1.452250 2.439178 2.867730 2.462799 1.350834 7 H 4.602842 3.447003 2.159710 2.796457 4.236299 8 H 1.090208 2.136177 3.462172 3.947050 3.391913 9 H 2.133059 1.089759 2.184774 3.481446 3.916911 10 C 3.691695 2.455897 1.366114 2.480819 3.780747 11 C 4.211314 3.764533 2.469551 1.356951 2.449259 12 H 3.436499 3.917810 3.485217 2.184900 1.090761 13 H 2.182279 3.397079 3.954603 3.463658 2.136821 14 H 4.860734 4.639578 3.463984 2.143193 2.702851 15 S 4.760642 3.794124 2.854689 3.302791 4.452567 16 O 4.815799 4.121455 2.980151 2.724767 3.781542 17 O 5.931347 4.807098 3.892211 4.525151 5.786329 18 H 4.926210 4.221846 2.778639 2.164019 3.462187 19 H 4.048163 2.701685 2.147622 3.477139 4.658236 6 7 8 9 10 6 C 0.000000 7 H 4.933252 0.000000 8 H 2.181386 5.556819 0.000000 9 H 3.440558 3.704983 2.492036 0.000000 10 C 4.231337 1.086320 4.589130 2.655612 0.000000 11 C 3.683548 2.721958 5.299728 4.639742 2.906927 12 H 2.133792 4.942344 4.305860 5.007440 4.653527 13 H 1.088129 6.015083 2.461084 4.307061 5.317687 14 H 4.044070 3.751802 5.922046 5.586679 3.981779 15 S 5.049453 2.508133 5.632414 4.059800 2.300000 16 O 4.674969 2.840811 5.799684 4.711981 2.863638 17 O 6.368725 2.834213 6.746620 4.822883 2.901173 18 H 4.615842 2.118044 6.010284 4.924890 2.682607 19 H 4.880156 1.796302 4.766120 2.440157 1.085769 11 12 13 14 15 11 C 0.000000 12 H 2.649542 0.000000 13 H 4.582378 2.496737 0.000000 14 H 1.083346 2.447550 4.766476 0.000000 15 S 3.266256 5.102056 6.041582 4.030642 0.000000 16 O 2.290000 4.168781 5.598772 2.792299 1.441732 17 O 4.345429 6.445679 7.389244 5.124794 1.426793 18 H 1.082250 3.724423 5.573934 1.804030 3.025684 19 H 3.992101 5.606021 5.939403 5.064943 2.728218 16 17 18 19 16 O 0.000000 17 O 2.596185 0.000000 18 H 2.225884 3.802667 0.000000 19 H 3.671029 2.944818 3.714792 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 2.635784 -1.262614 -0.415943 2 6 0 1.455709 -1.568911 0.167795 3 6 0 0.548930 -0.531475 0.664681 4 6 0 0.950160 0.868957 0.468861 5 6 0 2.237044 1.125185 -0.185011 6 6 0 3.040591 0.120336 -0.596523 7 1 0 -1.248822 -0.210536 1.817692 8 1 0 3.317741 -2.036492 -0.768930 9 1 0 1.142573 -2.603395 0.306945 10 6 0 -0.672213 -0.869879 1.175135 11 6 0 0.120198 1.898100 0.774383 12 1 0 2.517391 2.170526 -0.320753 13 1 0 4.001269 0.308301 -1.071699 14 1 0 0.333255 2.921341 0.489385 15 16 0 -1.999363 -0.188511 -0.575410 16 8 0 -1.515284 1.167347 -0.652257 17 8 0 -3.259742 -0.681229 -0.123290 18 1 0 -0.789405 1.804243 1.353242 19 1 0 -0.981198 -1.904963 1.284780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9758043 0.6852039 0.5856335 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 336.2460030465 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000544 -0.000526 -0.000479 Ang= -0.10 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) = -0.393992991229E-02 A.U. after 14 cycles NFock= 13 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 -0.000021959 0.000159777 -0.000000738 2 6 -0.000238896 0.000131752 0.000098252 3 6 0.000236494 -0.000348003 0.000038811 4 6 0.000451206 0.000126871 0.000197409 5 6 -0.000293337 -0.000121921 0.000096117 6 6 -0.000038884 -0.000101846 -0.000010433 7 1 -0.000263391 0.000467195 0.000004857 8 1 -0.000013636 -0.000030984 0.000007164 9 1 0.000069255 0.000025247 0.000046795 10 6 0.005561532 -0.004218623 0.006612763 11 6 0.001777236 0.000663249 0.001482179 12 1 0.000111940 -0.000007626 0.000048104 13 1 -0.000030953 0.000039323 -0.000039755 14 1 -0.000150397 -0.000119803 0.000033442 15 16 -0.004614699 0.003718850 -0.006800971 16 8 -0.002094065 -0.000652584 -0.002040100 17 8 -0.000380238 0.000054088 -0.000059567 18 1 -0.000166728 -0.000066663 0.000102860 19 1 0.000099520 0.000281703 0.000182811 ------------------------------------------------------------------- Cartesian Forces: Max 0.006800971 RMS 0.001825465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008995380 RMS 0.000974417 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 8 9 10 11 DE= -4.37D-05 DEPred=-2.85D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 2.9490D+00 1.6643D-01 Trust test= 1.53D+00 RLast= 5.55D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00335 0.01428 0.01976 0.02081 0.02106 Eigenvalues --- 0.02109 0.02119 0.02125 0.02188 0.02278 Eigenvalues --- 0.02572 0.04234 0.04627 0.05367 0.05544 Eigenvalues --- 0.07439 0.08575 0.09420 0.09886 0.12140 Eigenvalues --- 0.13083 0.14995 0.16001 0.16004 0.16026 Eigenvalues --- 0.16536 0.19399 0.21999 0.22446 0.23228 Eigenvalues --- 0.24585 0.31416 0.32781 0.32852 0.34042 Eigenvalues --- 0.34882 0.34932 0.35033 0.35081 0.38797 Eigenvalues --- 0.41672 0.42102 0.44249 0.45794 0.51928 Eigenvalues --- 0.56280 0.64613 0.89057 0.938991000.00000 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=-8.52072983D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86661 -0.89114 -0.45210 0.76579 -0.28915 Iteration 1 RMS(Cart)= 0.00433923 RMS(Int)= 0.00008932 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00008890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008890 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55438 -0.00004 0.00065 -0.00061 0.00004 2.55442 R2 2.74435 -0.00012 -0.00037 0.00010 -0.00026 2.74409 R3 2.06020 0.00001 0.00005 -0.00001 0.00004 2.06024 R4 2.76793 -0.00031 -0.00108 0.00017 -0.00092 2.76701 R5 2.05935 -0.00004 -0.00031 0.00011 -0.00020 2.05915 R6 2.77767 0.00016 0.00068 -0.00022 0.00049 2.77816 R7 2.58158 -0.00016 -0.00028 -0.00016 -0.00047 2.58112 R8 2.77041 -0.00027 -0.00135 0.00036 -0.00099 2.76942 R9 2.56427 0.00027 0.00036 -0.00034 0.00010 2.56436 R10 2.55271 -0.00006 0.00103 -0.00116 -0.00012 2.55259 R11 2.06124 0.00001 0.00022 -0.00013 0.00008 2.06132 R12 2.05627 0.00000 0.00014 -0.00016 -0.00002 2.05625 R13 2.05285 0.00038 0.00263 -0.00048 0.00215 2.05500 R14 4.34637 0.00900 0.00000 0.00000 0.00000 4.34637 R15 2.05181 -0.00031 -0.00094 -0.00048 -0.00142 2.05039 R16 2.04723 -0.00014 -0.00077 -0.00006 -0.00083 2.04639 R17 4.32747 0.00302 0.00000 0.00000 0.00000 4.32747 R18 2.04516 0.00021 0.00192 -0.00062 0.00131 2.04646 R19 2.72448 -0.00033 0.00010 0.00004 0.00009 2.72457 R20 2.69625 0.00029 0.00013 0.00021 0.00034 2.69659 A1 2.10928 0.00002 0.00017 0.00004 0.00023 2.10951 A2 2.12360 -0.00004 0.00000 -0.00028 -0.00029 2.12331 A3 2.05031 0.00002 -0.00018 0.00024 0.00006 2.05037 A4 2.12524 -0.00003 -0.00041 0.00001 -0.00040 2.12484 A5 2.11894 -0.00003 0.00001 -0.00015 -0.00015 2.11879 A6 2.03885 0.00006 0.00040 0.00014 0.00054 2.03939 A7 2.04951 0.00004 0.00027 -0.00008 0.00024 2.04975 A8 2.09982 0.00019 0.00045 0.00093 0.00147 2.10128 A9 2.12915 -0.00022 -0.00077 -0.00081 -0.00174 2.12741 A10 2.05505 -0.00004 0.00025 -0.00014 0.00009 2.05514 A11 2.12426 0.00014 -0.00047 -0.00083 -0.00136 2.12291 A12 2.09990 -0.00010 0.00003 0.00106 0.00109 2.10099 A13 2.12706 0.00000 -0.00033 0.00012 -0.00019 2.12688 A14 2.03601 0.00009 0.00070 0.00019 0.00088 2.03689 A15 2.12010 -0.00009 -0.00037 -0.00032 -0.00069 2.11941 A16 2.09981 0.00001 -0.00004 0.00009 0.00009 2.09990 A17 2.05431 0.00003 -0.00012 0.00030 0.00017 2.05448 A18 2.12906 -0.00004 0.00015 -0.00039 -0.00026 2.12880 A19 2.14734 -0.00015 -0.00401 0.00012 -0.00387 2.14347 A20 1.72948 0.00005 0.00511 0.00082 0.00583 1.73531 A21 2.12735 0.00006 0.00224 -0.00026 0.00203 2.12937 A22 1.53490 -0.00049 -0.00584 -0.00192 -0.00771 1.52719 A23 1.94748 0.00010 0.00165 0.00022 0.00182 1.94930 A24 1.76712 0.00037 -0.00005 0.00079 0.00073 1.76786 A25 2.13747 0.00004 0.00233 -0.00008 0.00222 2.13969 A26 1.62536 0.00102 0.00543 0.00165 0.00697 1.63233 A27 2.17574 0.00001 -0.00153 0.00011 -0.00147 2.17427 A28 1.85247 -0.00082 -0.00342 -0.00104 -0.00439 1.84809 A29 1.96916 -0.00006 -0.00102 0.00002 -0.00080 1.96836 A30 1.27164 -0.00008 -0.00153 -0.00179 -0.00323 1.26842 A31 1.69656 -0.00070 0.00150 0.00011 0.00121 1.69776 A32 1.73781 0.00055 0.00248 0.00112 0.00363 1.74144 A33 2.26302 -0.00012 -0.00346 -0.00018 -0.00352 2.25951 A34 2.10214 0.00001 -0.00138 -0.00118 -0.00297 2.09917 D1 -0.02066 0.00004 -0.00030 0.00128 0.00098 -0.01969 D2 3.14055 0.00012 -0.00034 0.00138 0.00103 3.14158 D3 3.12191 -0.00002 -0.00053 0.00070 0.00017 3.12208 D4 -0.00006 0.00005 -0.00057 0.00080 0.00022 0.00017 D5 -0.00356 -0.00005 0.00118 0.00012 0.00130 -0.00226 D6 3.14068 -0.00003 0.00149 -0.00054 0.00097 -3.14154 D7 3.13709 0.00001 0.00141 0.00067 0.00208 3.13916 D8 -0.00185 0.00003 0.00172 0.00002 0.00174 -0.00011 D9 0.03186 0.00008 -0.00109 -0.00138 -0.00245 0.02941 D10 3.07134 0.00013 -0.00185 -0.00103 -0.00289 3.06844 D11 -3.12850 0.00000 -0.00105 -0.00147 -0.00251 -3.13101 D12 -0.08902 0.00006 -0.00180 -0.00113 -0.00295 -0.09197 D13 -0.01969 -0.00018 0.00157 0.00016 0.00173 -0.01796 D14 3.02646 -0.00018 -0.00153 0.00131 -0.00023 3.02623 D15 -3.05733 -0.00026 0.00229 -0.00031 0.00198 -3.05535 D16 -0.01119 -0.00026 -0.00082 0.00084 0.00002 -0.01117 D17 2.80875 0.00002 0.00190 0.00103 0.00296 2.81171 D18 -1.84290 -0.00057 -0.00248 -0.00073 -0.00329 -1.84619 D19 0.06656 -0.00005 0.00186 0.00074 0.00261 0.06917 D20 -0.43973 0.00009 0.00116 0.00144 0.00262 -0.43710 D21 1.19180 -0.00049 -0.00322 -0.00031 -0.00362 1.18818 D22 3.10126 0.00002 0.00112 0.00116 0.00228 3.10355 D23 -0.00301 0.00017 -0.00078 0.00120 0.00042 -0.00259 D24 -3.14098 0.00010 -0.00116 0.00187 0.00070 -3.14028 D25 -3.05054 0.00016 0.00227 0.00018 0.00249 -3.04805 D26 0.09467 0.00008 0.00189 0.00084 0.00277 0.09744 D27 -2.96400 -0.00031 0.00246 -0.00034 0.00218 -2.96183 D28 -1.01989 -0.00059 0.00287 -0.00048 0.00243 -1.01746 D29 0.22405 0.00004 0.00521 -0.00152 0.00367 0.22772 D30 0.07973 -0.00031 -0.00071 0.00077 0.00011 0.07983 D31 2.02384 -0.00058 -0.00030 0.00063 0.00036 2.02420 D32 -3.01540 0.00004 0.00204 -0.00041 0.00160 -3.01381 D33 0.01528 -0.00006 -0.00062 -0.00137 -0.00198 0.01331 D34 -3.12908 -0.00008 -0.00094 -0.00069 -0.00162 -3.13070 D35 -3.13011 0.00002 -0.00022 -0.00207 -0.00227 -3.13237 D36 0.00872 0.00000 -0.00054 -0.00138 -0.00191 0.00680 D37 -0.94625 0.00002 0.00165 -0.00207 -0.00022 -0.94647 D38 3.02690 0.00022 0.00405 -0.00228 0.00192 3.02882 D39 1.20294 -0.00021 -0.00289 -0.00221 -0.00511 1.19783 D40 -1.10710 -0.00001 -0.00049 -0.00242 -0.00296 -1.11006 D41 -3.13245 -0.00018 -0.00248 -0.00234 -0.00475 -3.13720 D42 0.84070 0.00001 -0.00008 -0.00255 -0.00261 0.83809 D43 0.91708 -0.00024 -0.00137 -0.00145 -0.00281 0.91427 D44 3.10107 -0.00002 0.00207 -0.00118 0.00112 3.10219 D45 -1.27146 0.00008 0.00214 -0.00128 0.00063 -1.27083 D46 0.00996 -0.00004 -0.00133 0.00205 0.00104 0.01100 D47 1.90911 0.00001 0.00200 0.00361 0.00562 1.91473 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.015552 0.001800 NO RMS Displacement 0.004338 0.001200 NO Predicted change in Energy=-6.220368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887445 -0.959660 -0.426621 2 6 0 1.704479 -1.474563 -0.023305 3 6 0 0.649444 -0.630767 0.541407 4 6 0 0.907612 0.814326 0.621182 5 6 0 2.207632 1.302166 0.152470 6 6 0 3.149059 0.465829 -0.336242 7 1 0 -1.263426 -0.679740 1.539617 8 1 0 3.678753 -1.591717 -0.830275 9 1 0 1.498945 -2.542746 -0.087237 10 6 0 -0.566162 -1.165351 0.860967 11 6 0 -0.055993 1.689354 1.004913 12 1 0 2.381518 2.376865 0.220590 13 1 0 4.118601 0.824877 -0.675474 14 1 0 0.061006 2.762183 0.915292 15 16 0 -1.818093 -0.316785 -0.871835 16 8 0 -1.484101 1.071953 -0.675392 17 8 0 -3.050887 -0.995332 -0.635083 18 1 0 -0.994087 1.406992 1.466447 19 1 0 -0.769286 -2.227267 0.769661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351739 0.000000 3 C 2.460467 1.464237 0.000000 4 C 2.857387 2.507863 1.470139 0.000000 5 C 2.431738 2.827417 2.513056 1.465514 0.000000 6 C 1.452112 2.439234 2.867205 2.462153 1.350771 7 H 4.601540 3.447162 2.158215 2.790907 4.230884 8 H 1.090230 2.136044 3.461452 3.946517 3.391834 9 H 2.132903 1.089654 2.184608 3.481590 3.917020 10 C 3.691556 2.456289 1.365868 2.479643 3.779490 11 C 4.210747 3.763889 2.468894 1.357003 2.449607 12 H 3.436168 3.918082 3.485521 2.185041 1.090805 13 H 2.182257 3.397166 3.954080 3.462930 2.136609 14 H 4.862263 4.640257 3.463836 2.144152 2.705837 15 S 4.770072 3.803810 2.860870 3.307261 4.458326 16 O 4.826981 4.132433 2.988623 2.732721 3.790415 17 O 5.942097 4.818448 3.899934 4.530207 5.792302 18 H 4.924535 4.219595 2.776573 2.163836 3.462446 19 H 4.050877 2.704602 2.147955 3.476395 4.658312 6 7 8 9 10 6 C 0.000000 7 H 4.929624 0.000000 8 H 2.181316 5.556368 0.000000 9 H 3.440408 3.707849 2.491611 0.000000 10 C 4.230475 1.087457 4.589269 2.657249 0.000000 11 C 3.683486 2.712270 5.299214 4.639105 2.903503 12 H 2.133364 4.936425 4.305436 5.007622 4.652547 13 H 1.088121 6.011382 2.461169 4.306914 5.316828 14 H 4.046684 3.740420 5.923811 5.587040 3.977665 15 S 5.056871 2.500899 5.642916 4.071025 2.300000 16 O 4.684931 2.832560 5.811556 4.723403 2.865055 17 O 6.376804 2.832656 6.758834 4.836900 2.905329 18 H 4.615315 2.105315 6.008546 4.922355 2.677065 19 H 4.881518 1.797734 4.769568 2.445133 1.085017 11 12 13 14 15 11 C 0.000000 12 H 2.651282 0.000000 13 H 4.582386 2.495808 0.000000 14 H 1.082905 2.452724 4.769462 0.000000 15 S 3.263705 5.107433 6.048660 4.025529 0.000000 16 O 2.290000 4.177151 5.608147 2.788282 1.441781 17 O 4.343560 6.450963 7.397051 5.119225 1.426976 18 H 1.082941 3.726597 5.573712 1.803756 3.019595 19 H 3.987988 5.605987 5.940997 5.060159 2.728452 16 17 18 19 16 O 0.000000 17 O 2.594246 0.000000 18 H 2.222575 3.797107 0.000000 19 H 3.672055 2.949012 3.707275 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 2.642642 -1.258182 -0.417075 2 6 0 1.463320 -1.568542 0.166083 3 6 0 0.553404 -0.534164 0.662173 4 6 0 0.951678 0.867786 0.469243 5 6 0 2.237876 1.128194 -0.183150 6 6 0 3.043569 0.125904 -0.596497 7 1 0 -1.245913 -0.211069 1.809327 8 1 0 3.327178 -2.029944 -0.769772 9 1 0 1.153862 -2.604048 0.305044 10 6 0 -0.668484 -0.873966 1.169245 11 6 0 0.117088 1.893263 0.774714 12 1 0 2.517009 2.174215 -0.316496 13 1 0 4.003393 0.317117 -1.072082 14 1 0 0.323876 2.917847 0.491607 15 16 0 -2.003432 -0.189086 -0.573985 16 8 0 -1.523591 1.168435 -0.648977 17 8 0 -3.264054 -0.681717 -0.121874 18 1 0 -0.792178 1.793819 1.354463 19 1 0 -0.977717 -1.908063 1.280057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9798847 0.6832720 0.5840880 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 336.1645523703 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000918 -0.000237 -0.000658 Ang= -0.13 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) = -0.395491552035E-02 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 0.000060400 0.000043706 -0.000032933 2 6 -0.000078793 0.000045521 0.000049525 3 6 0.000179396 -0.000056568 -0.000040306 4 6 0.000032549 0.000124362 0.000038566 5 6 -0.000125602 0.000080317 0.000052073 6 6 0.000091128 -0.000125350 -0.000051244 7 1 -0.000043147 0.000023037 -0.000014825 8 1 -0.000008643 -0.000019935 -0.000016180 9 1 0.000018513 -0.000023186 0.000037133 10 6 0.004992911 -0.003731768 0.007044371 11 6 0.001552318 0.000502353 0.001789427 12 1 0.000020846 0.000006230 0.000043106 13 1 0.000004043 0.000019086 -0.000022767 14 1 -0.000001632 0.000005061 -0.000014493 15 16 -0.004800995 0.003696638 -0.006984558 16 8 -0.001781631 -0.000638567 -0.001960594 17 8 -0.000229909 -0.000055637 -0.000028604 18 1 0.000036097 0.000059185 0.000010584 19 1 0.000082151 0.000045515 0.000101721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044371 RMS 0.001813599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008955065 RMS 0.000960059 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 8 9 10 11 12 DE= -1.50D-05 DEPred=-6.22D-06 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 2.9490D+00 6.8870D-02 Trust test= 2.41D+00 RLast= 2.30D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.01446 0.01919 0.02062 0.02105 Eigenvalues --- 0.02111 0.02119 0.02119 0.02198 0.02242 Eigenvalues --- 0.02495 0.03937 0.04367 0.05446 0.05612 Eigenvalues --- 0.06044 0.08919 0.09443 0.09917 0.12142 Eigenvalues --- 0.12858 0.14461 0.16002 0.16002 0.16027 Eigenvalues --- 0.16325 0.18628 0.22001 0.22485 0.23095 Eigenvalues --- 0.24566 0.31200 0.32851 0.32876 0.33485 Eigenvalues --- 0.34882 0.34926 0.35021 0.35089 0.38745 Eigenvalues --- 0.41740 0.41953 0.44274 0.45806 0.52921 Eigenvalues --- 0.56766 0.64946 0.88760 0.934731000.00000 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=-3.66845976D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33507 -0.37805 -0.00367 0.09486 -0.04820 Iteration 1 RMS(Cart)= 0.00127286 RMS(Int)= 0.00002139 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00002135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002135 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55442 0.00006 0.00006 0.00012 0.00018 2.55459 R2 2.74409 -0.00002 -0.00001 -0.00015 -0.00016 2.74394 R3 2.06024 0.00001 0.00004 -0.00001 0.00004 2.06027 R4 2.76701 -0.00004 -0.00015 -0.00019 -0.00034 2.76667 R5 2.05915 0.00002 -0.00001 0.00004 0.00003 2.05918 R6 2.77816 0.00023 0.00006 0.00020 0.00027 2.77843 R7 2.58112 0.00014 -0.00006 0.00049 0.00044 2.58155 R8 2.76942 -0.00001 -0.00011 -0.00019 -0.00030 2.76912 R9 2.56436 0.00016 -0.00021 0.00018 -0.00002 2.56434 R10 2.55259 0.00015 -0.00006 0.00048 0.00042 2.55301 R11 2.06132 0.00001 0.00002 0.00002 0.00005 2.06137 R12 2.05625 0.00002 0.00001 0.00004 0.00005 2.05630 R13 2.05500 0.00003 0.00044 0.00006 0.00050 2.05549 R14 4.34637 0.00896 0.00000 0.00000 0.00000 4.34637 R15 2.05039 -0.00007 -0.00056 0.00015 -0.00041 2.04998 R16 2.04639 0.00001 -0.00029 0.00022 -0.00007 2.04633 R17 4.32747 0.00297 0.00000 0.00000 0.00000 4.32747 R18 2.04646 -0.00004 0.00016 -0.00006 0.00010 2.04656 R19 2.72457 -0.00017 -0.00008 -0.00003 -0.00013 2.72444 R20 2.69659 0.00022 0.00013 0.00021 0.00034 2.69693 A1 2.10951 0.00000 0.00003 -0.00006 -0.00004 2.10947 A2 2.12331 -0.00002 -0.00012 -0.00004 -0.00016 2.12315 A3 2.05037 0.00002 0.00010 0.00011 0.00020 2.05057 A4 2.12484 0.00004 -0.00005 0.00013 0.00008 2.12492 A5 2.11879 -0.00003 -0.00010 -0.00005 -0.00015 2.11865 A6 2.03939 -0.00001 0.00014 -0.00008 0.00007 2.03946 A7 2.04975 -0.00001 0.00004 0.00000 0.00005 2.04979 A8 2.10128 0.00005 0.00045 -0.00038 0.00009 2.10138 A9 2.12741 -0.00003 -0.00047 0.00034 -0.00017 2.12724 A10 2.05514 -0.00005 0.00000 -0.00002 -0.00002 2.05512 A11 2.12291 0.00024 -0.00030 0.00039 0.00006 2.12297 A12 2.10099 -0.00019 0.00029 -0.00039 -0.00007 2.10092 A13 2.12688 0.00002 0.00001 -0.00001 -0.00001 2.12687 A14 2.03689 -0.00001 0.00028 -0.00015 0.00013 2.03702 A15 2.11941 -0.00001 -0.00029 0.00016 -0.00012 2.11929 A16 2.09990 0.00000 0.00000 -0.00002 -0.00002 2.09988 A17 2.05448 0.00001 0.00013 0.00000 0.00014 2.05462 A18 2.12880 -0.00001 -0.00013 0.00001 -0.00012 2.12868 A19 2.14347 -0.00002 -0.00085 0.00015 -0.00072 2.14275 A20 1.73531 -0.00034 0.00105 0.00003 0.00104 1.73635 A21 2.12937 0.00005 0.00045 -0.00031 0.00015 2.12953 A22 1.52719 -0.00013 -0.00179 -0.00015 -0.00194 1.52525 A23 1.94930 -0.00001 0.00035 -0.00013 0.00023 1.94953 A24 1.76786 0.00044 0.00063 0.00096 0.00160 1.76946 A25 2.13969 -0.00002 0.00038 -0.00035 0.00004 2.13973 A26 1.63233 0.00068 0.00172 0.00052 0.00219 1.63452 A27 2.17427 0.00003 -0.00022 0.00047 0.00024 2.17451 A28 1.84809 -0.00067 -0.00048 -0.00048 -0.00093 1.84716 A29 1.96836 -0.00002 -0.00018 -0.00013 -0.00030 1.96805 A30 1.26842 0.00011 -0.00098 0.00008 -0.00089 1.26753 A31 1.69776 -0.00074 0.00028 0.00094 0.00112 1.69889 A32 1.74144 0.00037 0.00093 0.00055 0.00151 1.74295 A33 2.25951 0.00011 -0.00064 -0.00025 -0.00086 2.25865 A34 2.09917 0.00022 -0.00052 -0.00047 -0.00113 2.09804 D1 -0.01969 0.00004 0.00073 0.00069 0.00142 -0.01827 D2 3.14158 0.00012 0.00073 0.00049 0.00121 -3.14039 D3 3.12208 -0.00002 0.00037 0.00066 0.00103 3.12311 D4 0.00017 0.00006 0.00037 0.00045 0.00082 0.00099 D5 -0.00226 -0.00007 0.00027 -0.00006 0.00021 -0.00204 D6 -3.14154 -0.00004 0.00001 -0.00001 0.00000 -3.14154 D7 3.13916 -0.00001 0.00061 -0.00002 0.00059 3.13975 D8 -0.00011 0.00002 0.00035 0.00002 0.00037 0.00026 D9 0.02941 0.00009 -0.00096 -0.00078 -0.00175 0.02766 D10 3.06844 0.00017 -0.00084 -0.00124 -0.00209 3.06635 D11 -3.13101 0.00001 -0.00096 -0.00059 -0.00155 -3.13256 D12 -0.09197 0.00009 -0.00084 -0.00104 -0.00189 -0.09387 D13 -0.01796 -0.00019 0.00026 0.00028 0.00053 -0.01742 D14 3.02623 -0.00016 0.00023 0.00000 0.00022 3.02645 D15 -3.05535 -0.00027 0.00008 0.00078 0.00086 -3.05449 D16 -0.01117 -0.00025 0.00005 0.00051 0.00055 -0.01062 D17 2.81171 -0.00006 0.00099 -0.00058 0.00042 2.81212 D18 -1.84619 -0.00044 -0.00066 -0.00072 -0.00139 -1.84758 D19 0.06917 -0.00012 0.00106 0.00037 0.00142 0.07060 D20 -0.43710 0.00003 0.00115 -0.00108 0.00007 -0.43703 D21 1.18818 -0.00036 -0.00050 -0.00122 -0.00173 1.18645 D22 3.10355 -0.00004 0.00122 -0.00013 0.00108 3.10463 D23 -0.00259 0.00017 0.00071 0.00033 0.00103 -0.00156 D24 -3.14028 0.00009 0.00092 0.00028 0.00120 -3.13908 D25 -3.04805 0.00012 0.00077 0.00056 0.00133 -3.04672 D26 0.09744 0.00004 0.00099 0.00051 0.00150 0.09894 D27 -2.96183 -0.00030 -0.00021 0.00046 0.00026 -2.96156 D28 -1.01746 -0.00065 0.00054 0.00013 0.00069 -1.01677 D29 0.22772 -0.00004 0.00059 0.00052 0.00110 0.22882 D30 0.07983 -0.00026 -0.00025 0.00019 -0.00006 0.07978 D31 2.02420 -0.00062 0.00050 -0.00014 0.00037 2.02457 D32 -3.01381 0.00000 0.00054 0.00025 0.00079 -3.01302 D33 0.01331 -0.00004 -0.00099 -0.00046 -0.00145 0.01186 D34 -3.13070 -0.00007 -0.00072 -0.00051 -0.00122 -3.13193 D35 -3.13237 0.00004 -0.00122 -0.00041 -0.00162 -3.13399 D36 0.00680 0.00001 -0.00094 -0.00046 -0.00140 0.00541 D37 -0.94647 0.00007 -0.00106 0.00010 -0.00093 -0.94740 D38 3.02882 0.00008 -0.00078 -0.00015 -0.00090 3.02792 D39 1.19783 0.00000 -0.00217 0.00022 -0.00193 1.19590 D40 -1.11006 0.00002 -0.00189 -0.00002 -0.00191 -1.11197 D41 -3.13720 -0.00001 -0.00212 0.00009 -0.00203 -3.13923 D42 0.83809 0.00000 -0.00184 -0.00016 -0.00201 0.83609 D43 0.91427 -0.00024 -0.00151 -0.00136 -0.00291 0.91136 D44 3.10219 -0.00018 -0.00061 -0.00166 -0.00227 3.09992 D45 -1.27083 -0.00003 -0.00085 -0.00167 -0.00255 -1.27337 D46 0.01100 0.00006 0.00133 0.00083 0.00218 0.01319 D47 1.91473 -0.00007 0.00258 0.00234 0.00491 1.91964 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.005815 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-1.368067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887983 -0.959717 -0.426708 2 6 0 1.705444 -1.474921 -0.022208 3 6 0 0.650049 -0.631254 0.541559 4 6 0 0.907947 0.814036 0.621277 5 6 0 2.207817 1.302016 0.152785 6 6 0 3.149179 0.465799 -0.336876 7 1 0 -1.263710 -0.679285 1.538144 8 1 0 3.679172 -1.591828 -0.830562 9 1 0 1.500737 -2.543361 -0.084738 10 6 0 -0.566085 -1.165827 0.860111 11 6 0 -0.055931 1.688997 1.004427 12 1 0 2.382073 2.376619 0.221868 13 1 0 4.118287 0.825247 -0.677004 14 1 0 0.060849 2.761790 0.914502 15 16 0 -1.819063 -0.315644 -0.871142 16 8 0 -1.487178 1.073408 -0.673870 17 8 0 -3.052270 -0.994686 -0.636879 18 1 0 -0.993905 1.406896 1.466491 19 1 0 -0.768938 -2.227670 0.769903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351833 0.000000 3 C 2.460442 1.464058 0.000000 4 C 2.857449 2.507867 1.470282 0.000000 5 C 2.431845 2.827433 2.513030 1.465358 0.000000 6 C 1.452029 2.439216 2.867198 2.462204 1.350995 7 H 4.601722 3.447262 2.158231 2.790474 4.230399 8 H 1.090249 2.136049 3.461358 3.946607 3.392077 9 H 2.132914 1.089669 2.184507 3.481662 3.917052 10 C 3.691744 2.456394 1.366099 2.479853 3.779563 11 C 4.210756 3.763881 2.469053 1.356990 2.449409 12 H 3.436238 3.918132 3.485600 2.185004 1.090830 13 H 2.182291 3.397255 3.954108 3.462939 2.136763 14 H 4.862216 4.640241 3.463956 2.144132 2.705666 15 S 4.771649 3.806148 2.862140 3.307578 4.458813 16 O 4.830809 4.136602 2.991802 2.735197 3.793232 17 O 5.944072 4.821233 3.902302 4.531859 5.793697 18 H 4.924846 4.219902 2.777074 2.164003 3.462347 19 H 4.051253 2.704929 2.148071 3.476493 4.658389 6 7 8 9 10 6 C 0.000000 7 H 4.929554 0.000000 8 H 2.181386 5.556580 0.000000 9 H 3.440345 3.708193 2.491435 0.000000 10 C 4.230623 1.087719 4.589342 2.657460 0.000000 11 C 3.683482 2.711521 5.299244 4.639219 2.903637 12 H 2.133514 4.935875 4.305653 5.007690 4.652732 13 H 1.088146 6.011355 2.461433 4.306956 5.316996 14 H 4.046641 3.739570 5.923808 5.587163 3.977711 15 S 5.057620 2.499062 5.644545 4.074583 2.300000 16 O 4.688129 2.831056 5.815428 4.728185 2.866302 17 O 6.378164 2.833575 6.760651 4.840777 2.907126 18 H 4.615510 2.104775 6.008863 4.922812 2.677617 19 H 4.881738 1.797912 4.769850 2.445710 1.084802 11 12 13 14 15 11 C 0.000000 12 H 2.651242 0.000000 13 H 4.582289 2.495830 0.000000 14 H 1.082871 2.452790 4.769266 0.000000 15 S 3.262665 5.108081 6.049087 4.024077 0.000000 16 O 2.290000 4.179929 5.610957 2.787462 1.441711 17 O 4.344432 6.452536 7.398017 5.119512 1.427156 18 H 1.082995 3.726483 5.573813 1.803590 3.018702 19 H 3.987939 5.606129 5.941281 5.060056 2.729768 16 17 18 19 16 O 0.000000 17 O 2.593819 0.000000 18 H 2.221639 3.798503 0.000000 19 H 3.673890 2.951760 3.707548 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 2.644069 -1.257121 -0.417993 2 6 0 1.465489 -1.568415 0.166388 3 6 0 0.554648 -0.534901 0.662053 4 6 0 0.951936 0.867525 0.469464 5 6 0 2.237807 1.128986 -0.182797 6 6 0 3.043807 0.127208 -0.597518 7 1 0 -1.245647 -0.212334 1.807850 8 1 0 3.328808 -2.028494 -0.771202 9 1 0 1.157508 -2.604235 0.306400 10 6 0 -0.667629 -0.875582 1.168217 11 6 0 0.116530 1.892351 0.774836 12 1 0 2.516850 2.175214 -0.314906 13 1 0 4.002994 0.319355 -1.074072 14 1 0 0.322514 2.917070 0.491765 15 16 0 -2.003869 -0.188856 -0.573297 16 8 0 -1.526698 1.169603 -0.646970 17 8 0 -3.264891 -0.683118 -0.123515 18 1 0 -0.792417 1.792586 1.355130 19 1 0 -0.975939 -1.909650 1.279771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9799270 0.6828730 0.5837184 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 336.1301566470 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000300 -0.000076 -0.000191 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) = -0.395680454324E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-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 -0.000012678 -0.000007881 -0.000004624 2 6 0.000032470 0.000023865 -0.000011890 3 6 -0.000101792 -0.000011637 0.000019696 4 6 -0.000073888 -0.000004832 0.000014163 5 6 0.000124423 -0.000042317 -0.000073478 6 6 -0.000055606 0.000051850 0.000024852 7 1 0.000027932 -0.000062919 -0.000041961 8 1 -0.000005961 -0.000003819 -0.000005250 9 1 0.000007703 -0.000018200 0.000021096 10 6 0.005143169 -0.003426665 0.007137099 11 6 0.001518277 0.000514257 0.001886135 12 1 0.000009211 -0.000007866 0.000012535 13 1 -0.000006732 0.000008326 0.000003733 14 1 0.000005129 0.000027888 -0.000026380 15 16 -0.005007335 0.003542980 -0.007046934 16 8 -0.001647899 -0.000594076 -0.001906946 17 8 -0.000061513 -0.000021838 -0.000021347 18 1 0.000054897 0.000043179 -0.000014402 19 1 0.000050192 -0.000010296 0.000033904 ------------------------------------------------------------------- Cartesian Forces: Max 0.007137099 RMS 0.001822474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008910429 RMS 0.000953806 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 8 9 10 11 12 13 DE= -1.89D-06 DEPred=-1.37D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 2.9490D+00 3.4706D-02 Trust test= 1.38D+00 RLast= 1.16D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00279 0.01301 0.01694 0.02040 0.02098 Eigenvalues --- 0.02110 0.02118 0.02119 0.02136 0.02268 Eigenvalues --- 0.02463 0.04003 0.04322 0.05471 0.05553 Eigenvalues --- 0.05941 0.08889 0.09455 0.09642 0.12008 Eigenvalues --- 0.12166 0.14367 0.15991 0.16006 0.16008 Eigenvalues --- 0.16289 0.17496 0.21999 0.22529 0.23216 Eigenvalues --- 0.24582 0.32038 0.32797 0.32849 0.33315 Eigenvalues --- 0.34883 0.34926 0.35036 0.35083 0.39186 Eigenvalues --- 0.41692 0.43268 0.44422 0.46770 0.54363 Eigenvalues --- 0.57946 0.65433 0.87638 0.933821000.00000 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=-3.13121475D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37624 -0.36798 -0.05682 0.05875 -0.01019 Iteration 1 RMS(Cart)= 0.00090893 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55459 -0.00002 -0.00003 0.00006 0.00003 2.55463 R2 2.74394 -0.00001 -0.00007 0.00004 -0.00003 2.74390 R3 2.06027 0.00000 0.00001 0.00001 0.00002 2.06029 R4 2.76667 0.00002 -0.00014 0.00013 -0.00001 2.76666 R5 2.05918 0.00002 0.00001 0.00006 0.00007 2.05924 R6 2.77843 0.00013 0.00008 -0.00008 -0.00001 2.77842 R7 2.58155 -0.00010 0.00016 -0.00035 -0.00019 2.58136 R8 2.76912 0.00008 -0.00005 0.00021 0.00016 2.76929 R9 2.56434 0.00015 0.00013 -0.00027 -0.00013 2.56421 R10 2.55301 -0.00009 0.00009 -0.00023 -0.00014 2.55287 R11 2.06137 -0.00001 0.00001 -0.00001 0.00000 2.06137 R12 2.05630 0.00000 0.00001 -0.00001 0.00000 2.05630 R13 2.05549 -0.00007 0.00012 -0.00024 -0.00012 2.05537 R14 4.34637 0.00891 0.00000 0.00000 0.00000 4.34637 R15 2.04998 0.00000 -0.00020 0.00005 -0.00015 2.04983 R16 2.04633 0.00003 0.00000 0.00008 0.00008 2.04640 R17 4.32747 0.00294 0.00000 0.00000 0.00000 4.32747 R18 2.04656 -0.00006 -0.00003 -0.00018 -0.00021 2.04635 R19 2.72444 -0.00010 -0.00010 0.00004 -0.00006 2.72438 R20 2.69693 0.00006 0.00016 0.00000 0.00016 2.69710 A1 2.10947 0.00001 -0.00002 -0.00002 -0.00004 2.10943 A2 2.12315 -0.00001 -0.00010 0.00003 -0.00007 2.12308 A3 2.05057 0.00000 0.00012 -0.00001 0.00011 2.05068 A4 2.12492 0.00003 0.00005 0.00004 0.00009 2.12501 A5 2.11865 -0.00002 -0.00009 -0.00001 -0.00009 2.11855 A6 2.03946 -0.00001 0.00003 -0.00004 0.00000 2.03946 A7 2.04979 -0.00003 0.00003 -0.00006 -0.00003 2.04976 A8 2.10138 0.00001 0.00001 0.00000 0.00001 2.10138 A9 2.12724 0.00003 -0.00004 0.00004 0.00000 2.12724 A10 2.05512 -0.00005 -0.00006 -0.00002 -0.00007 2.05505 A11 2.12297 0.00023 0.00009 -0.00010 -0.00001 2.12296 A12 2.10092 -0.00018 -0.00003 0.00011 0.00008 2.10100 A13 2.12687 0.00004 0.00002 0.00007 0.00009 2.12696 A14 2.03702 -0.00001 0.00007 -0.00002 0.00005 2.03707 A15 2.11929 -0.00002 -0.00008 -0.00006 -0.00014 2.11915 A16 2.09988 0.00001 0.00000 -0.00001 -0.00001 2.09987 A17 2.05462 0.00000 0.00008 0.00004 0.00013 2.05475 A18 2.12868 -0.00002 -0.00008 -0.00004 -0.00012 2.12857 A19 2.14275 0.00001 -0.00015 0.00037 0.00022 2.14297 A20 1.73635 -0.00036 0.00005 -0.00017 -0.00012 1.73624 A21 2.12953 0.00004 -0.00001 -0.00035 -0.00036 2.12916 A22 1.52525 -0.00006 -0.00049 -0.00013 -0.00061 1.52464 A23 1.94953 -0.00002 -0.00001 -0.00002 -0.00002 1.94951 A24 1.76946 0.00037 0.00086 0.00036 0.00122 1.77068 A25 2.13973 0.00000 -0.00008 -0.00017 -0.00025 2.13947 A26 1.63452 0.00060 0.00043 0.00031 0.00074 1.63527 A27 2.17451 0.00000 0.00020 0.00017 0.00036 2.17487 A28 1.84716 -0.00066 -0.00003 -0.00048 -0.00051 1.84665 A29 1.96805 -0.00001 -0.00013 0.00002 -0.00011 1.96794 A30 1.26753 0.00015 -0.00002 -0.00016 -0.00018 1.26734 A31 1.69889 -0.00082 0.00049 0.00033 0.00081 1.69970 A32 1.74295 0.00034 0.00037 0.00023 0.00060 1.74355 A33 2.25865 0.00017 -0.00021 0.00006 -0.00016 2.25849 A34 2.09804 0.00026 -0.00041 -0.00051 -0.00093 2.09712 D1 -0.01827 0.00003 0.00073 0.00026 0.00098 -0.01729 D2 -3.14039 0.00011 0.00064 0.00038 0.00102 -3.13937 D3 3.12311 -0.00003 0.00053 0.00011 0.00065 3.12376 D4 0.00099 0.00005 0.00045 0.00024 0.00069 0.00167 D5 -0.00204 -0.00007 0.00003 0.00005 0.00008 -0.00197 D6 -3.14154 -0.00004 -0.00010 -0.00021 -0.00031 3.14134 D7 3.13975 -0.00001 0.00021 0.00018 0.00040 3.14015 D8 0.00026 0.00001 0.00008 -0.00007 0.00001 0.00027 D9 0.02766 0.00010 -0.00077 -0.00043 -0.00120 0.02646 D10 3.06635 0.00019 -0.00083 -0.00062 -0.00145 3.06491 D11 -3.13256 0.00002 -0.00069 -0.00054 -0.00124 -3.13380 D12 -0.09387 0.00011 -0.00075 -0.00074 -0.00149 -0.09535 D13 -0.01742 -0.00018 0.00011 0.00030 0.00041 -0.01702 D14 3.02645 -0.00015 0.00014 0.00028 0.00043 3.02687 D15 -3.05449 -0.00027 0.00016 0.00050 0.00066 -3.05383 D16 -0.01062 -0.00024 0.00020 0.00048 0.00068 -0.00994 D17 2.81212 -0.00007 0.00017 0.00015 0.00032 2.81245 D18 -1.84758 -0.00037 -0.00041 -0.00003 -0.00044 -1.84803 D19 0.07060 -0.00015 0.00069 0.00015 0.00084 0.07144 D20 -0.43703 0.00002 0.00012 -0.00005 0.00006 -0.43697 D21 1.18645 -0.00028 -0.00047 -0.00024 -0.00071 1.18574 D22 3.10463 -0.00006 0.00064 -0.00006 0.00058 3.10521 D23 -0.00156 0.00015 0.00062 -0.00001 0.00061 -0.00095 D24 -3.13908 0.00008 0.00072 0.00014 0.00086 -3.13822 D25 -3.04672 0.00010 0.00058 0.00001 0.00059 -3.04613 D26 0.09894 0.00002 0.00068 0.00016 0.00084 0.09979 D27 -2.96156 -0.00029 -0.00024 0.00007 -0.00017 -2.96173 D28 -1.01677 -0.00067 0.00002 -0.00036 -0.00034 -1.01711 D29 0.22882 -0.00007 0.00026 -0.00036 -0.00010 0.22872 D30 0.07978 -0.00025 -0.00020 0.00004 -0.00015 0.07962 D31 2.02457 -0.00063 0.00005 -0.00038 -0.00033 2.02424 D32 -3.01302 -0.00003 0.00030 -0.00039 -0.00009 -3.01311 D33 0.01186 -0.00003 -0.00071 -0.00017 -0.00088 0.01098 D34 -3.13193 -0.00005 -0.00057 0.00010 -0.00047 -3.13240 D35 -3.13399 0.00005 -0.00082 -0.00032 -0.00114 -3.13513 D36 0.00541 0.00002 -0.00068 -0.00006 -0.00074 0.00467 D37 -0.94740 0.00005 -0.00034 -0.00082 -0.00116 -0.94856 D38 3.02792 0.00004 -0.00040 -0.00107 -0.00148 3.02644 D39 1.19590 0.00002 -0.00057 -0.00047 -0.00104 1.19485 D40 -1.11197 0.00002 -0.00064 -0.00073 -0.00136 -1.11333 D41 -3.13923 0.00001 -0.00064 -0.00050 -0.00115 -3.14038 D42 0.83609 0.00000 -0.00071 -0.00076 -0.00147 0.83462 D43 0.91136 -0.00025 -0.00080 -0.00098 -0.00178 0.90958 D44 3.09992 -0.00020 -0.00073 -0.00117 -0.00190 3.09802 D45 -1.27337 -0.00003 -0.00086 -0.00107 -0.00194 -1.27531 D46 0.01319 0.00006 0.00064 0.00112 0.00176 0.01495 D47 1.91964 -0.00016 0.00150 0.00176 0.00326 1.92290 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004726 0.001800 NO RMS Displacement 0.000909 0.001200 YES Predicted change in Energy=-4.220458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887781 -0.959773 -0.427007 2 6 0 1.705661 -1.475087 -0.021367 3 6 0 0.650077 -0.631407 0.542016 4 6 0 0.907882 0.813909 0.621504 5 6 0 2.207732 1.301858 0.152653 6 6 0 3.148764 0.465797 -0.337697 7 1 0 -1.264187 -0.679415 1.537596 8 1 0 3.678803 -1.591950 -0.831107 9 1 0 1.501513 -2.543743 -0.082648 10 6 0 -0.566094 -1.165912 0.860113 11 6 0 -0.055937 1.688793 1.004730 12 1 0 2.382355 2.376365 0.222285 13 1 0 4.117581 0.825461 -0.678424 14 1 0 0.061053 2.761593 0.914681 15 16 0 -1.818432 -0.314776 -0.871134 16 8 0 -1.488320 1.074558 -0.673094 17 8 0 -3.051622 -0.994889 -0.639380 18 1 0 -0.993836 1.407072 1.466916 19 1 0 -0.768317 -2.227839 0.770447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351850 0.000000 3 C 2.460519 1.464055 0.000000 4 C 2.857504 2.507836 1.470279 0.000000 5 C 2.431758 2.827328 2.513047 1.465444 0.000000 6 C 1.452011 2.439188 2.867261 2.462276 1.350919 7 H 4.601858 3.447239 2.158214 2.790542 4.230571 8 H 1.090257 2.136030 3.461401 3.946675 3.392043 9 H 2.132905 1.089705 2.184532 3.481675 3.916984 10 C 3.691670 2.456312 1.365999 2.479764 3.779484 11 C 4.210730 3.763807 2.468985 1.356920 2.449480 12 H 3.436110 3.918030 3.485643 2.185112 1.090828 13 H 2.182356 3.397293 3.954178 3.462963 2.136625 14 H 4.862004 4.640084 3.463852 2.143955 2.705503 15 S 4.770924 3.806265 2.861954 3.306764 4.457763 16 O 4.832114 4.138472 2.993251 2.736002 3.793986 17 O 5.943302 4.821231 3.902613 4.532025 5.793373 18 H 4.925023 4.220084 2.777280 2.164046 3.462426 19 H 4.050795 2.704473 2.147701 3.476214 4.658036 6 7 8 9 10 6 C 0.000000 7 H 4.929743 0.000000 8 H 2.181448 5.556674 0.000000 9 H 3.440322 3.708100 2.491324 0.000000 10 C 4.230531 1.087656 4.589214 2.657483 0.000000 11 C 3.683468 2.711498 5.299232 4.639224 2.903535 12 H 2.133362 4.936102 4.305570 5.007627 4.652730 13 H 1.088145 6.011557 2.461648 4.307006 5.316904 14 H 4.046368 3.739628 5.923616 5.587144 3.977635 15 S 5.056371 2.498425 5.643790 4.075787 2.300000 16 O 4.688884 2.830867 5.816734 4.730733 2.867217 17 O 6.377256 2.834373 6.759576 4.841481 2.907848 18 H 4.615600 2.105116 6.009043 4.923094 2.677951 19 H 4.881309 1.797783 4.769299 2.445341 1.084723 11 12 13 14 15 11 C 0.000000 12 H 2.651461 0.000000 13 H 4.582205 2.495514 0.000000 14 H 1.082910 2.452806 4.768859 0.000000 15 S 3.261832 5.107291 6.047605 4.023139 0.000000 16 O 2.290000 4.180733 5.611435 2.787054 1.441681 17 O 4.345040 6.452590 7.396801 5.120058 1.427242 18 H 1.082883 3.726567 5.573808 1.803463 3.018476 19 H 3.987779 5.605882 5.940864 5.059950 2.730813 16 17 18 19 16 O 0.000000 17 O 2.593773 0.000000 18 H 2.221424 3.800050 0.000000 19 H 3.675329 2.953178 3.707898 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 2.643969 -1.256819 -0.418588 2 6 0 1.466065 -1.568326 0.167080 3 6 0 0.554878 -0.535032 0.662556 4 6 0 0.951747 0.867476 0.469712 5 6 0 2.237401 1.129117 -0.183099 6 6 0 3.043148 0.127583 -0.598651 7 1 0 -1.245892 -0.212933 1.807706 8 1 0 3.328606 -2.028137 -0.772145 9 1 0 1.158969 -2.604278 0.308334 10 6 0 -0.667325 -0.875968 1.168456 11 6 0 0.116249 1.892060 0.775329 12 1 0 2.516627 2.175358 -0.314702 13 1 0 4.001890 0.320075 -1.075957 14 1 0 0.322181 2.916790 0.492108 15 16 0 -2.003262 -0.188597 -0.573035 16 8 0 -1.528024 1.170552 -0.645900 17 8 0 -3.264448 -0.684578 -0.125337 18 1 0 -0.792463 1.792488 1.355816 19 1 0 -0.974744 -1.910162 1.280530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9792242 0.6829590 0.5837722 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 336.1257174719 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000021 -0.000083 Ang= -0.02 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) = -0.395738834152E-02 A.U. after 13 cycles NFock= 12 Conv=0.19D-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 -0.000035807 -0.000038916 0.000006242 2 6 0.000063718 -0.000000917 -0.000022694 3 6 -0.000010139 0.000047795 -0.000016211 4 6 0.000006893 -0.000032401 -0.000014185 5 6 0.000028186 0.000008425 -0.000016753 6 6 -0.000003118 0.000011806 0.000005126 7 1 0.000011514 -0.000047647 -0.000010772 8 1 -0.000003625 0.000005197 -0.000000009 9 1 -0.000000405 -0.000000346 0.000004927 10 6 0.005108793 -0.003448362 0.007194534 11 6 0.001546557 0.000624646 0.001889151 12 1 -0.000015792 0.000001874 -0.000001684 13 1 0.000003692 -0.000004615 0.000000423 14 1 -0.000006427 0.000028159 -0.000022587 15 16 -0.005141628 0.003480296 -0.007104747 16 8 -0.001597211 -0.000607384 -0.001879847 17 8 0.000029265 0.000010095 -0.000016412 18 1 0.000018871 0.000014561 0.000007300 19 1 -0.000003337 -0.000052265 -0.000001803 ------------------------------------------------------------------- Cartesian Forces: Max 0.007194534 RMS 0.001833436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008917412 RMS 0.000954459 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 8 9 10 11 12 13 14 DE= -5.84D-07 DEPred=-4.22D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.64D-03 DXMaxT set to 1.75D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00268 0.01319 0.01505 0.02055 0.02089 Eigenvalues --- 0.02108 0.02119 0.02129 0.02137 0.02285 Eigenvalues --- 0.02440 0.03999 0.04296 0.05370 0.05485 Eigenvalues --- 0.06184 0.07294 0.09409 0.09758 0.11509 Eigenvalues --- 0.12168 0.14655 0.15976 0.16008 0.16015 Eigenvalues --- 0.16356 0.16703 0.21998 0.22486 0.23154 Eigenvalues --- 0.24581 0.31191 0.32715 0.32851 0.33992 Eigenvalues --- 0.34883 0.34932 0.35031 0.35089 0.39149 Eigenvalues --- 0.41634 0.43143 0.44443 0.47698 0.55012 Eigenvalues --- 0.58606 0.66205 0.89080 0.937641000.00000 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=-2.99487951D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41310 -0.29069 -0.21129 0.09342 -0.00455 Iteration 1 RMS(Cart)= 0.00074705 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55463 -0.00005 0.00004 -0.00014 -0.00010 2.55453 R2 2.74390 0.00001 -0.00001 0.00002 0.00002 2.74392 R3 2.06029 -0.00001 0.00001 -0.00002 -0.00001 2.06027 R4 2.76666 0.00004 0.00004 0.00003 0.00007 2.76673 R5 2.05924 0.00000 0.00005 -0.00002 0.00002 2.05927 R6 2.77842 0.00015 -0.00001 -0.00006 -0.00007 2.77835 R7 2.58136 0.00003 0.00002 0.00006 0.00007 2.58144 R8 2.76929 0.00002 0.00011 -0.00004 0.00007 2.76936 R9 2.56421 0.00020 -0.00008 0.00011 0.00003 2.56424 R10 2.55287 0.00000 0.00001 -0.00001 0.00000 2.55287 R11 2.06137 0.00000 0.00000 0.00000 0.00000 2.06136 R12 2.05630 0.00000 0.00001 0.00000 0.00001 2.05631 R13 2.05537 -0.00004 -0.00017 -0.00002 -0.00019 2.05518 R14 4.34637 0.00892 0.00000 0.00000 0.00000 4.34637 R15 2.04983 0.00005 0.00002 0.00014 0.00017 2.05000 R16 2.04640 0.00003 0.00010 0.00006 0.00015 2.04656 R17 4.32747 0.00295 0.00000 0.00000 0.00000 4.32747 R18 2.04635 -0.00002 -0.00018 0.00004 -0.00015 2.04621 R19 2.72438 -0.00007 -0.00004 0.00004 0.00000 2.72438 R20 2.69710 -0.00003 0.00007 -0.00005 0.00002 2.69712 A1 2.10943 0.00001 -0.00004 0.00001 -0.00003 2.10940 A2 2.12308 0.00000 -0.00002 0.00001 -0.00001 2.12306 A3 2.05068 -0.00001 0.00006 -0.00002 0.00004 2.05072 A4 2.12501 0.00002 0.00008 -0.00002 0.00006 2.12508 A5 2.11855 -0.00001 -0.00004 0.00001 -0.00003 2.11852 A6 2.03946 -0.00001 -0.00004 0.00001 -0.00003 2.03943 A7 2.04976 -0.00002 -0.00003 0.00001 -0.00002 2.04974 A8 2.10138 0.00000 -0.00011 -0.00001 -0.00013 2.10126 A9 2.12724 0.00003 0.00013 -0.00001 0.00013 2.12737 A10 2.05505 -0.00004 -0.00004 0.00002 -0.00001 2.05504 A11 2.12296 0.00024 0.00012 -0.00007 0.00005 2.12301 A12 2.10100 -0.00020 -0.00007 0.00003 -0.00004 2.10096 A13 2.12696 0.00002 0.00005 -0.00004 0.00001 2.12697 A14 2.03707 -0.00002 -0.00004 -0.00005 -0.00009 2.03697 A15 2.11915 0.00001 -0.00001 0.00009 0.00008 2.11923 A16 2.09987 0.00001 -0.00001 0.00001 0.00000 2.09987 A17 2.05475 -0.00001 0.00005 -0.00005 0.00001 2.05475 A18 2.12857 0.00000 -0.00004 0.00003 -0.00001 2.12856 A19 2.14297 0.00000 0.00033 0.00014 0.00048 2.14345 A20 1.73624 -0.00037 -0.00040 -0.00012 -0.00052 1.73572 A21 2.12916 0.00006 -0.00031 -0.00003 -0.00033 2.12883 A22 1.52464 -0.00004 0.00017 0.00000 0.00017 1.52481 A23 1.94951 -0.00002 -0.00013 -0.00006 -0.00019 1.94932 A24 1.77068 0.00033 0.00060 -0.00001 0.00059 1.77127 A25 2.13947 0.00002 -0.00029 0.00008 -0.00020 2.13927 A26 1.63527 0.00057 0.00001 0.00006 0.00007 1.63534 A27 2.17487 -0.00002 0.00030 -0.00006 0.00024 2.17511 A28 1.84665 -0.00064 0.00003 -0.00046 -0.00043 1.84622 A29 1.96794 0.00000 -0.00001 -0.00003 -0.00004 1.96791 A30 1.26734 0.00015 0.00005 0.00033 0.00037 1.26772 A31 1.69970 -0.00085 0.00035 0.00027 0.00062 1.70032 A32 1.74355 0.00032 0.00014 0.00000 0.00015 1.74370 A33 2.25849 0.00018 0.00013 -0.00008 0.00006 2.25855 A34 2.09712 0.00032 -0.00025 -0.00034 -0.00059 2.09653 D1 -0.01729 0.00002 0.00047 -0.00006 0.00040 -0.01688 D2 -3.13937 0.00010 0.00045 -0.00009 0.00036 -3.13901 D3 3.12376 -0.00004 0.00036 0.00000 0.00036 3.12412 D4 0.00167 0.00004 0.00035 -0.00003 0.00032 0.00199 D5 -0.00197 -0.00007 -0.00005 0.00009 0.00004 -0.00193 D6 3.14134 -0.00004 -0.00020 0.00011 -0.00009 3.14125 D7 3.14015 -0.00001 0.00005 0.00003 0.00008 3.14024 D8 0.00027 0.00002 -0.00010 0.00005 -0.00004 0.00023 D9 0.02646 0.00010 -0.00047 -0.00016 -0.00063 0.02583 D10 3.06491 0.00019 -0.00058 -0.00022 -0.00080 3.06410 D11 -3.13380 0.00003 -0.00046 -0.00013 -0.00059 -3.13439 D12 -0.09535 0.00011 -0.00057 -0.00019 -0.00077 -0.09612 D13 -0.01702 -0.00018 0.00009 0.00034 0.00043 -0.01659 D14 3.02687 -0.00015 0.00022 0.00021 0.00043 3.02730 D15 -3.05383 -0.00026 0.00022 0.00040 0.00062 -3.05321 D16 -0.00994 -0.00024 0.00035 0.00027 0.00062 -0.00932 D17 2.81245 -0.00007 -0.00009 -0.00005 -0.00014 2.81231 D18 -1.84803 -0.00035 -0.00007 -0.00011 -0.00018 -1.84821 D19 0.07144 -0.00018 0.00027 -0.00022 0.00005 0.07149 D20 -0.43697 0.00002 -0.00021 -0.00011 -0.00033 -0.43730 D21 1.18574 -0.00027 -0.00020 -0.00017 -0.00037 1.18537 D22 3.10521 -0.00009 0.00014 -0.00028 -0.00014 3.10507 D23 -0.00095 0.00014 0.00031 -0.00033 -0.00002 -0.00097 D24 -3.13822 0.00007 0.00040 -0.00040 0.00001 -3.13822 D25 -3.04613 0.00009 0.00017 -0.00019 -0.00002 -3.04615 D26 0.09979 0.00002 0.00027 -0.00026 0.00001 0.09979 D27 -2.96173 -0.00028 -0.00019 0.00018 -0.00001 -2.96174 D28 -1.01711 -0.00065 -0.00023 -0.00032 -0.00055 -1.01766 D29 0.22872 -0.00006 -0.00022 0.00013 -0.00008 0.22864 D30 0.07962 -0.00024 -0.00005 0.00004 -0.00001 0.07961 D31 2.02424 -0.00062 -0.00009 -0.00046 -0.00055 2.02369 D32 -3.01311 -0.00003 -0.00008 0.00000 -0.00008 -3.01319 D33 0.01098 -0.00002 -0.00034 0.00011 -0.00023 0.01075 D34 -3.13240 -0.00005 -0.00018 0.00009 -0.00010 -3.13250 D35 -3.13513 0.00006 -0.00044 0.00018 -0.00026 -3.13539 D36 0.00467 0.00003 -0.00028 0.00016 -0.00012 0.00455 D37 -0.94856 0.00005 -0.00060 -0.00023 -0.00083 -0.94939 D38 3.02644 0.00005 -0.00092 -0.00024 -0.00116 3.02528 D39 1.19485 0.00002 -0.00026 -0.00009 -0.00035 1.19450 D40 -1.11333 0.00002 -0.00058 -0.00010 -0.00068 -1.11401 D41 -3.14038 -0.00001 -0.00034 -0.00015 -0.00049 -3.14087 D42 0.83462 0.00000 -0.00066 -0.00016 -0.00082 0.83380 D43 0.90958 -0.00025 -0.00092 -0.00014 -0.00106 0.90852 D44 3.09802 -0.00018 -0.00122 -0.00016 -0.00137 3.09665 D45 -1.27531 -0.00001 -0.00122 -0.00001 -0.00124 -1.27655 D46 0.01495 0.00007 0.00097 0.00027 0.00123 0.01618 D47 1.92290 -0.00020 0.00154 0.00049 0.00203 1.92492 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004024 0.001800 NO RMS Displacement 0.000747 0.001200 YES Predicted change in Energy=-1.597418D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887511 -0.959876 -0.427095 2 6 0 1.705680 -1.475170 -0.020758 3 6 0 0.650015 -0.631417 0.542463 4 6 0 0.907788 0.813878 0.621731 5 6 0 2.207481 1.301832 0.152330 6 6 0 3.148363 0.465758 -0.338290 7 1 0 -1.264666 -0.680107 1.537696 8 1 0 3.678401 -1.592100 -0.831356 9 1 0 1.501761 -2.543923 -0.081347 10 6 0 -0.566201 -1.166042 0.860354 11 6 0 -0.055888 1.688821 1.005243 12 1 0 2.382011 2.376359 0.221846 13 1 0 4.117008 0.825447 -0.679498 14 1 0 0.061292 2.761661 0.914958 15 16 0 -1.817428 -0.314110 -0.871305 16 8 0 -1.488532 1.075429 -0.672666 17 8 0 -3.050502 -0.995120 -0.641509 18 1 0 -0.993647 1.407424 1.467728 19 1 0 -0.767989 -2.228130 0.770556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351799 0.000000 3 C 2.460551 1.464092 0.000000 4 C 2.857541 2.507820 1.470240 0.000000 5 C 2.431767 2.827278 2.513037 1.465482 0.000000 6 C 1.452020 2.439131 2.867274 2.462317 1.350920 7 H 4.602092 3.447298 2.158441 2.791154 4.231209 8 H 1.090249 2.135971 3.461418 3.946706 3.392062 9 H 2.132850 1.089719 2.184556 3.481659 3.916947 10 C 3.691633 2.456290 1.366038 2.479852 3.779551 11 C 4.210794 3.763860 2.469002 1.356937 2.449502 12 H 3.436148 3.917979 3.485588 2.185084 1.090827 13 H 2.182372 3.397246 3.954197 3.463008 2.136627 14 H 4.861939 4.640077 3.463860 2.143921 2.705334 15 S 4.769778 3.805756 2.861415 3.305800 4.456342 16 O 4.832445 4.139267 2.993868 2.736096 3.793730 17 O 5.941987 4.820482 3.902294 4.531700 5.792456 18 H 4.925225 4.220344 2.777520 2.164131 3.462462 19 H 4.050372 2.704102 2.147616 3.476232 4.657924 6 7 8 9 10 6 C 0.000000 7 H 4.930229 0.000000 8 H 2.181475 5.556803 0.000000 9 H 3.440276 3.707861 2.491233 0.000000 10 C 4.230544 1.087556 4.589124 2.657409 0.000000 11 C 3.683502 2.712282 5.299289 4.639296 2.903731 12 H 2.133411 4.936771 4.305639 5.007588 4.652768 13 H 1.088151 6.012076 2.461700 4.306965 5.316918 14 H 4.046209 3.740553 5.923540 5.587199 3.977886 15 S 5.054837 2.498557 5.642605 4.075919 2.300000 16 O 4.688742 2.831559 5.817052 4.731936 2.867932 17 O 6.375895 2.835027 6.758000 4.841040 2.908016 18 H 4.615699 2.106213 6.009240 4.923397 2.678496 19 H 4.881023 1.797656 4.768757 2.444837 1.084811 11 12 13 14 15 11 C 0.000000 12 H 2.651372 0.000000 13 H 4.582230 2.495589 0.000000 14 H 1.082991 2.452468 4.768652 0.000000 15 S 3.261317 5.105770 6.045900 4.022523 0.000000 16 O 2.290000 4.180153 5.611116 2.786734 1.441682 17 O 4.345463 6.451702 7.395208 5.120475 1.427254 18 H 1.082805 3.726409 5.573874 1.803443 3.018836 19 H 3.988067 5.605792 5.940554 5.060294 2.731393 16 17 18 19 16 O 0.000000 17 O 2.593818 0.000000 18 H 2.221805 3.801546 0.000000 19 H 3.676354 2.953660 3.708669 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 2.643553 -1.256778 -0.418857 2 6 0 1.466119 -1.568281 0.167638 3 6 0 0.554822 -0.535010 0.663070 4 6 0 0.951483 0.867478 0.469948 5 6 0 2.236811 1.129159 -0.183577 6 6 0 3.042410 0.127652 -0.599485 7 1 0 -1.246324 -0.213739 1.808287 8 1 0 3.328057 -2.028098 -0.772643 9 1 0 1.159423 -2.604266 0.309623 10 6 0 -0.667355 -0.876195 1.168971 11 6 0 0.116115 1.892081 0.775933 12 1 0 2.515824 2.175435 -0.315340 13 1 0 4.000850 0.320188 -1.077392 14 1 0 0.322085 2.916807 0.492419 15 16 0 -2.002469 -0.188364 -0.572970 16 8 0 -1.528487 1.171255 -0.645261 17 8 0 -3.263712 -0.685665 -0.126864 18 1 0 -0.792306 1.792785 1.356777 19 1 0 -0.974264 -1.910642 1.280960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9783578 0.6831715 0.5839289 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 336.1274773312 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 0.000003 -0.000039 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) = -0.395761620439E-02 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 0.000004207 -0.000008244 -0.000004933 2 6 0.000000033 -0.000023687 -0.000003582 3 6 -0.000035943 0.000018771 -0.000003758 4 6 0.000004102 -0.000012377 -0.000000115 5 6 0.000007145 -0.000001716 -0.000006956 6 6 -0.000002758 0.000020807 0.000007895 7 1 0.000002916 -0.000008972 -0.000000256 8 1 0.000005368 0.000005882 0.000002462 9 1 -0.000005404 0.000003391 -0.000000230 10 6 0.005176479 -0.003487398 0.007166063 11 6 0.001593089 0.000666259 0.001853798 12 1 -0.000009053 0.000000532 -0.000008404 13 1 0.000000877 -0.000005845 0.000000627 14 1 -0.000015341 -0.000000852 -0.000014344 15 16 -0.005188542 0.003472626 -0.007132031 16 8 -0.001571166 -0.000631791 -0.001854320 17 8 0.000048895 0.000017873 -0.000008827 18 1 -0.000000676 -0.000006920 0.000015815 19 1 -0.000014227 -0.000018338 -0.000008905 ------------------------------------------------------------------- Cartesian Forces: Max 0.007166063 RMS 0.001839568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008916087 RMS 0.000954042 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 8 9 10 11 12 13 14 15 DE= -2.28D-07 DEPred=-1.60D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.57D-03 DXMaxT set to 1.75D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.01276 0.01449 0.02063 0.02094 Eigenvalues --- 0.02108 0.02119 0.02127 0.02173 0.02261 Eigenvalues --- 0.02489 0.03834 0.04335 0.05089 0.05483 Eigenvalues --- 0.05718 0.06965 0.09415 0.09876 0.11294 Eigenvalues --- 0.12182 0.14552 0.15797 0.16007 0.16032 Eigenvalues --- 0.16085 0.16422 0.22009 0.22534 0.22905 Eigenvalues --- 0.24586 0.31054 0.32854 0.32942 0.33659 Eigenvalues --- 0.34884 0.34928 0.35035 0.35102 0.39239 Eigenvalues --- 0.41799 0.42838 0.44459 0.48446 0.55558 Eigenvalues --- 0.59998 0.66663 0.89871 0.935111000.00000 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=-2.93335758D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70127 -0.79138 -0.05770 0.18775 -0.03993 Iteration 1 RMS(Cart)= 0.00051301 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55453 0.00001 -0.00010 0.00012 0.00003 2.55456 R2 2.74392 0.00000 0.00003 0.00001 0.00004 2.74396 R3 2.06027 0.00000 -0.00002 0.00001 0.00000 2.06027 R4 2.76673 0.00002 0.00006 0.00000 0.00006 2.76679 R5 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R6 2.77835 0.00016 -0.00007 0.00002 -0.00005 2.77830 R7 2.58144 -0.00002 -0.00001 -0.00002 -0.00003 2.58141 R8 2.76936 0.00000 0.00004 -0.00002 0.00002 2.76938 R9 2.56424 0.00017 0.00004 -0.00005 0.00000 2.56424 R10 2.55287 -0.00001 -0.00005 0.00002 -0.00003 2.55284 R11 2.06136 0.00000 -0.00001 0.00000 -0.00001 2.06136 R12 2.05631 0.00000 0.00000 0.00000 0.00000 2.05630 R13 2.05518 -0.00001 -0.00011 0.00001 -0.00010 2.05509 R14 4.34637 0.00892 0.00000 0.00000 0.00000 4.34637 R15 2.05000 0.00002 0.00013 -0.00001 0.00012 2.05011 R16 2.04656 0.00000 0.00008 -0.00004 0.00003 2.04659 R17 4.32747 0.00294 0.00000 0.00000 0.00000 4.32747 R18 2.04621 0.00001 -0.00005 0.00003 -0.00002 2.04619 R19 2.72438 -0.00008 0.00003 0.00001 0.00004 2.72443 R20 2.69712 -0.00005 -0.00004 -0.00002 -0.00006 2.69706 A1 2.10940 0.00001 0.00000 0.00001 0.00000 2.10941 A2 2.12306 0.00000 0.00001 0.00004 0.00005 2.12312 A3 2.05072 -0.00001 -0.00001 -0.00005 -0.00006 2.05066 A4 2.12508 0.00001 0.00001 -0.00003 -0.00003 2.12505 A5 2.11852 0.00000 0.00000 0.00006 0.00006 2.11858 A6 2.03943 -0.00001 -0.00001 -0.00002 -0.00003 2.03940 A7 2.04974 -0.00002 -0.00001 0.00000 0.00000 2.04974 A8 2.10126 0.00001 -0.00004 0.00000 -0.00004 2.10122 A9 2.12737 0.00002 0.00004 -0.00001 0.00004 2.12741 A10 2.05504 -0.00003 0.00000 0.00004 0.00004 2.05508 A11 2.12301 0.00023 -0.00003 -0.00003 -0.00006 2.12295 A12 2.10096 -0.00020 0.00002 -0.00001 0.00001 2.10098 A13 2.12697 0.00002 -0.00001 -0.00001 -0.00002 2.12695 A14 2.03697 -0.00002 -0.00005 0.00001 -0.00005 2.03693 A15 2.11923 -0.00001 0.00006 0.00000 0.00007 2.11930 A16 2.09987 0.00001 0.00001 0.00000 0.00001 2.09988 A17 2.05475 -0.00001 -0.00002 -0.00002 -0.00004 2.05471 A18 2.12856 0.00000 0.00001 0.00002 0.00003 2.12859 A19 2.14345 -0.00002 0.00027 -0.00002 0.00024 2.14369 A20 1.73572 -0.00033 -0.00028 -0.00010 -0.00037 1.73534 A21 2.12883 0.00007 -0.00014 0.00007 -0.00008 2.12875 A22 1.52481 -0.00005 0.00015 0.00003 0.00018 1.52499 A23 1.94932 -0.00002 -0.00009 -0.00001 -0.00011 1.94921 A24 1.77127 0.00030 0.00010 0.00000 0.00010 1.77137 A25 2.13927 0.00002 -0.00004 0.00005 0.00002 2.13928 A26 1.63534 0.00058 -0.00006 0.00000 -0.00006 1.63528 A27 2.17511 -0.00003 0.00004 -0.00006 -0.00002 2.17510 A28 1.84622 -0.00063 -0.00029 -0.00026 -0.00055 1.84567 A29 1.96791 0.00000 0.00000 0.00001 0.00001 1.96791 A30 1.26772 0.00013 0.00028 0.00024 0.00052 1.26823 A31 1.70032 -0.00089 0.00025 0.00008 0.00033 1.70065 A32 1.74370 0.00033 -0.00003 -0.00004 -0.00008 1.74362 A33 2.25855 0.00018 0.00004 0.00002 0.00006 2.25861 A34 2.09653 0.00035 -0.00028 -0.00012 -0.00040 2.09613 D1 -0.01688 0.00002 0.00002 -0.00008 -0.00005 -0.01694 D2 -3.13901 0.00009 0.00003 -0.00007 -0.00004 -3.13905 D3 3.12412 -0.00004 0.00005 -0.00007 -0.00003 3.12409 D4 0.00199 0.00004 0.00005 -0.00006 -0.00001 0.00198 D5 -0.00193 -0.00006 0.00004 0.00006 0.00010 -0.00182 D6 3.14125 -0.00004 0.00000 0.00012 0.00012 3.14137 D7 3.14024 -0.00001 0.00002 0.00006 0.00008 3.14031 D8 0.00023 0.00002 -0.00002 0.00011 0.00009 0.00032 D9 0.02583 0.00011 -0.00018 -0.00006 -0.00024 0.02559 D10 3.06410 0.00019 -0.00024 -0.00007 -0.00031 3.06380 D11 -3.13439 0.00003 -0.00018 -0.00007 -0.00025 -3.13464 D12 -0.09612 0.00011 -0.00024 -0.00008 -0.00032 -0.09643 D13 -0.01659 -0.00018 0.00026 0.00021 0.00047 -0.01612 D14 3.02730 -0.00015 0.00022 0.00017 0.00039 3.02769 D15 -3.05321 -0.00026 0.00033 0.00021 0.00054 -3.05267 D16 -0.00932 -0.00024 0.00029 0.00018 0.00047 -0.00885 D17 2.81231 -0.00006 -0.00007 0.00000 -0.00007 2.81224 D18 -1.84821 -0.00035 -0.00001 -0.00004 -0.00005 -1.84826 D19 0.07149 -0.00018 -0.00015 -0.00008 -0.00023 0.07126 D20 -0.43730 0.00002 -0.00014 0.00000 -0.00015 -0.43744 D21 1.18537 -0.00026 -0.00008 -0.00004 -0.00013 1.18525 D22 3.10507 -0.00009 -0.00022 -0.00009 -0.00030 3.10476 D23 -0.00097 0.00014 -0.00020 -0.00024 -0.00044 -0.00141 D24 -3.13822 0.00006 -0.00022 -0.00023 -0.00045 -3.13867 D25 -3.04615 0.00009 -0.00016 -0.00020 -0.00036 -3.04651 D26 0.09979 0.00001 -0.00018 -0.00019 -0.00037 0.09942 D27 -2.96174 -0.00028 0.00006 0.00012 0.00018 -2.96156 D28 -1.01766 -0.00064 -0.00036 -0.00018 -0.00054 -1.01820 D29 0.22864 -0.00006 -0.00007 0.00012 0.00005 0.22869 D30 0.07961 -0.00024 0.00002 0.00008 0.00010 0.07972 D31 2.02369 -0.00060 -0.00040 -0.00022 -0.00062 2.02307 D32 -3.01319 -0.00003 -0.00010 0.00008 -0.00002 -3.01322 D33 0.01075 -0.00002 0.00005 0.00010 0.00015 0.01090 D34 -3.13250 -0.00005 0.00009 0.00005 0.00014 -3.13236 D35 -3.13539 0.00006 0.00007 0.00009 0.00016 -3.13523 D36 0.00455 0.00003 0.00011 0.00004 0.00015 0.00469 D37 -0.94939 0.00004 -0.00035 -0.00021 -0.00056 -0.94995 D38 3.02528 0.00006 -0.00047 -0.00024 -0.00072 3.02456 D39 1.19450 0.00000 -0.00007 -0.00024 -0.00031 1.19420 D40 -1.11401 0.00001 -0.00019 -0.00027 -0.00046 -1.11447 D41 -3.14087 -0.00002 -0.00013 -0.00024 -0.00038 -3.14125 D42 0.83380 -0.00001 -0.00025 -0.00028 -0.00053 0.83327 D43 0.90852 -0.00025 -0.00027 -0.00014 -0.00041 0.90811 D44 3.09665 -0.00017 -0.00041 -0.00016 -0.00057 3.09608 D45 -1.27655 0.00000 -0.00029 -0.00004 -0.00034 -1.27689 D46 0.01618 0.00006 0.00042 0.00024 0.00067 0.01685 D47 1.92492 -0.00023 0.00063 0.00026 0.00089 1.92581 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002314 0.001800 NO RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-4.988722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887400 -0.959960 -0.427010 2 6 0 1.705646 -1.475273 -0.020422 3 6 0 0.649959 -0.631436 0.542715 4 6 0 0.907760 0.813830 0.621876 5 6 0 2.207246 1.301844 0.151925 6 6 0 3.148113 0.465748 -0.338637 7 1 0 -1.264896 -0.680338 1.537782 8 1 0 3.678347 -1.592164 -0.831186 9 1 0 1.501767 -2.544051 -0.080701 10 6 0 -0.566273 -1.166037 0.860516 11 6 0 -0.055828 1.688719 1.005730 12 1 0 2.381553 2.376432 0.221004 13 1 0 4.116658 0.825413 -0.680146 14 1 0 0.061185 2.761580 0.915267 15 16 0 -1.816683 -0.313631 -0.871499 16 8 0 -1.488441 1.076028 -0.672463 17 8 0 -3.049617 -0.995174 -0.642734 18 1 0 -0.993375 1.407257 1.468578 19 1 0 -0.768064 -2.228170 0.770487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351815 0.000000 3 C 2.460576 1.464124 0.000000 4 C 2.857528 2.507821 1.470211 0.000000 5 C 2.431776 2.827311 2.513052 1.465495 0.000000 6 C 1.452042 2.439167 2.867292 2.462301 1.350902 7 H 4.602190 3.447324 2.158523 2.791390 4.231479 8 H 1.090247 2.136013 3.461465 3.946689 3.392039 9 H 2.132898 1.089719 2.184564 3.481641 3.916979 10 C 3.691618 2.456276 1.366022 2.479838 3.779543 11 C 4.210799 3.763858 2.468934 1.356936 2.449522 12 H 3.436177 3.918006 3.485568 2.185060 1.090822 13 H 2.182364 3.397260 3.954213 3.463008 2.136629 14 H 4.862001 4.640117 3.463814 2.143944 2.705383 15 S 4.769036 3.805331 2.861001 3.305136 4.455240 16 O 4.832543 4.139623 2.994135 2.736025 3.793245 17 O 5.941039 4.819781 3.901853 4.531287 5.791579 18 H 4.925178 4.220286 2.777415 2.164110 3.462465 19 H 4.050280 2.704003 2.147610 3.476239 4.657906 6 7 8 9 10 6 C 0.000000 7 H 4.930427 0.000000 8 H 2.181457 5.556896 0.000000 9 H 3.440331 3.707740 2.491349 0.000000 10 C 4.230526 1.087505 4.589144 2.657367 0.000000 11 C 3.683506 2.712445 5.299294 4.639264 2.903666 12 H 2.133430 4.937037 4.305639 5.007614 4.652713 13 H 1.088149 6.012289 2.461627 4.307004 5.316894 14 H 4.046262 3.740697 5.923601 5.587213 3.977798 15 S 5.053767 2.498716 5.641952 4.075812 2.300000 16 O 4.688444 2.831956 5.817228 4.732493 2.868323 17 O 6.374843 2.835313 6.757027 4.840454 2.907912 18 H 4.615667 2.106315 6.009195 4.923294 2.678432 19 H 4.880962 1.797601 4.768693 2.444674 1.084873 11 12 13 14 15 11 C 0.000000 12 H 2.651334 0.000000 13 H 4.582261 2.495660 0.000000 14 H 1.083008 2.452437 4.768747 0.000000 15 S 3.260982 5.104428 6.044714 4.021920 0.000000 16 O 2.290000 4.179256 5.610704 2.786272 1.441704 17 O 4.345514 6.450689 7.394014 5.120318 1.427222 18 H 1.082795 3.726377 5.573867 1.803453 3.019147 19 H 3.988062 5.605745 5.940473 5.060259 2.731516 16 17 18 19 16 O 0.000000 17 O 2.593846 0.000000 18 H 2.222354 3.802294 0.000000 19 H 3.676788 2.953465 3.708695 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 2.643335 -1.256710 -0.418890 2 6 0 1.466075 -1.568292 0.167947 3 6 0 0.554723 -0.535022 0.663375 4 6 0 0.951278 0.867449 0.470132 5 6 0 2.236276 1.129223 -0.184033 6 6 0 3.041901 0.127769 -0.599961 7 1 0 -1.246556 -0.214113 1.808640 8 1 0 3.327931 -2.027947 -0.772670 9 1 0 1.159535 -2.604279 0.310251 10 6 0 -0.667408 -0.876293 1.169287 11 6 0 0.115979 1.891979 0.776540 12 1 0 2.514942 2.175532 -0.316228 13 1 0 4.000154 0.320319 -1.078232 14 1 0 0.321668 2.916733 0.492856 15 16 0 -2.001906 -0.188219 -0.573031 16 8 0 -1.528626 1.171688 -0.644922 17 8 0 -3.263089 -0.686325 -0.127752 18 1 0 -0.792145 1.792582 1.357811 19 1 0 -0.974262 -1.910844 1.281071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9778170 0.6833410 0.5840647 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 336.1321896559 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\daexo\exo_frozents_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000009 -0.000029 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) = -0.395770470186E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 -0.000013241 -0.000005056 0.000004073 2 6 0.000009688 -0.000002307 -0.000003578 3 6 -0.000002835 -0.000001980 -0.000006550 4 6 0.000008508 0.000003269 -0.000000201 5 6 -0.000015044 0.000002064 0.000006715 6 6 0.000005070 -0.000002591 0.000000241 7 1 -0.000003972 0.000010038 0.000006544 8 1 0.000001297 0.000001733 0.000003450 9 1 -0.000000473 0.000005764 -0.000002391 10 6 0.005171170 -0.003532555 0.007147520 11 6 0.001587320 0.000684833 0.001836738 12 1 -0.000002831 0.000001301 -0.000005906 13 1 0.000000256 -0.000002971 -0.000001092 14 1 -0.000012477 -0.000008661 -0.000007257 15 16 -0.005182475 0.003506263 -0.007149432 16 8 -0.001561111 -0.000661705 -0.001838076 17 8 0.000025777 0.000006105 -0.000002070 18 1 -0.000005117 -0.000008184 0.000014830 19 1 -0.000009510 0.000004641 -0.000003558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149432 RMS 0.001841011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008923343 RMS 0.000954601 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 8 9 10 11 12 13 14 15 16 DE= -8.85D-08 DEPred=-4.99D-08 R= 1.77D+00 Trust test= 1.77D+00 RLast= 2.73D-03 DXMaxT set to 1.75D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.01084 0.01326 0.01954 0.02074 Eigenvalues --- 0.02108 0.02119 0.02121 0.02140 0.02188 Eigenvalues --- 0.02466 0.03408 0.04308 0.04841 0.05510 Eigenvalues --- 0.05607 0.07798 0.09349 0.09659 0.11372 Eigenvalues --- 0.12193 0.14402 0.15699 0.16010 0.16025 Eigenvalues --- 0.16060 0.16399 0.22008 0.22541 0.22798 Eigenvalues --- 0.24590 0.31946 0.32835 0.32875 0.33904 Eigenvalues --- 0.34887 0.34934 0.35061 0.35116 0.39304 Eigenvalues --- 0.41784 0.42946 0.44474 0.49658 0.55919 Eigenvalues --- 0.61087 0.66978 0.86921 0.934671000.00000 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=-2.91897231D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82311 -0.98868 0.06114 0.14887 -0.04443 Iteration 1 RMS(Cart)= 0.00037763 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55456 -0.00002 0.00004 -0.00009 -0.00004 2.55452 R2 2.74396 -0.00001 0.00003 -0.00001 0.00002 2.74398 R3 2.06027 0.00000 0.00000 -0.00001 -0.00001 2.06026 R4 2.76679 0.00000 0.00002 -0.00001 0.00001 2.76681 R5 2.05927 -0.00001 -0.00001 -0.00001 -0.00002 2.05925 R6 2.77830 0.00017 -0.00002 0.00002 -0.00001 2.77829 R7 2.58141 -0.00001 0.00000 -0.00002 -0.00002 2.58139 R8 2.76938 -0.00001 -0.00002 0.00000 -0.00003 2.76936 R9 2.56424 0.00017 0.00000 0.00000 0.00000 2.56424 R10 2.55284 0.00000 0.00001 0.00001 0.00002 2.55285 R11 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R12 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R13 2.05509 0.00001 -0.00001 0.00002 0.00001 2.05510 R14 4.34637 0.00892 0.00000 0.00000 0.00000 4.34637 R15 2.05011 0.00000 0.00007 -0.00004 0.00002 2.05014 R16 2.04659 -0.00001 -0.00001 -0.00002 -0.00003 2.04656 R17 4.32747 0.00294 0.00000 0.00000 0.00000 4.32747 R18 2.04619 0.00001 0.00003 0.00001 0.00004 2.04623 R19 2.72443 -0.00009 0.00003 0.00000 0.00003 2.72446 R20 2.69706 -0.00003 -0.00005 0.00000 -0.00006 2.69700 A1 2.10941 0.00001 0.00001 0.00001 0.00002 2.10943 A2 2.12312 0.00000 0.00004 -0.00002 0.00002 2.12314 A3 2.05066 -0.00001 -0.00006 0.00002 -0.00004 2.05062 A4 2.12505 0.00001 -0.00004 0.00001 -0.00003 2.12502 A5 2.11858 -0.00001 0.00006 -0.00003 0.00003 2.11861 A6 2.03940 -0.00001 -0.00002 0.00002 0.00000 2.03940 A7 2.04974 -0.00002 0.00001 0.00001 0.00002 2.04975 A8 2.10122 0.00002 -0.00001 0.00003 0.00002 2.10124 A9 2.12741 0.00001 0.00000 -0.00004 -0.00004 2.12737 A10 2.05508 -0.00004 0.00004 -0.00002 0.00002 2.05510 A11 2.12295 0.00024 -0.00005 -0.00001 -0.00007 2.12289 A12 2.10098 -0.00020 0.00001 0.00004 0.00004 2.10102 A13 2.12695 0.00002 -0.00002 -0.00001 -0.00003 2.12692 A14 2.03693 -0.00001 -0.00002 0.00002 -0.00001 2.03692 A15 2.11930 -0.00001 0.00005 -0.00001 0.00004 2.11934 A16 2.09988 0.00001 0.00001 0.00000 0.00001 2.09989 A17 2.05471 -0.00001 -0.00004 0.00000 -0.00005 2.05467 A18 2.12859 0.00000 0.00004 0.00000 0.00004 2.12863 A19 2.14369 -0.00003 0.00006 -0.00005 0.00001 2.14370 A20 1.73534 -0.00032 -0.00016 -0.00001 -0.00018 1.73517 A21 2.12875 0.00008 0.00004 0.00004 0.00008 2.12883 A22 1.52499 -0.00006 0.00010 -0.00002 0.00007 1.52506 A23 1.94921 -0.00001 -0.00004 0.00002 -0.00003 1.94918 A24 1.77137 0.00030 -0.00007 0.00001 -0.00006 1.77131 A25 2.13928 0.00002 0.00008 0.00003 0.00011 2.13939 A26 1.63528 0.00058 -0.00004 0.00000 -0.00005 1.63523 A27 2.17510 -0.00003 -0.00008 -0.00003 -0.00012 2.17498 A28 1.84567 -0.00062 -0.00037 -0.00014 -0.00051 1.84516 A29 1.96791 0.00000 0.00001 0.00000 0.00001 1.96793 A30 1.26823 0.00012 0.00034 0.00010 0.00045 1.26868 A31 1.70065 -0.00091 0.00013 -0.00002 0.00012 1.70077 A32 1.74362 0.00034 -0.00008 -0.00004 -0.00012 1.74350 A33 2.25861 0.00018 0.00002 0.00005 0.00007 2.25867 A34 2.09613 0.00037 -0.00019 -0.00002 -0.00020 2.09592 D1 -0.01694 0.00002 -0.00015 -0.00005 -0.00020 -0.01714 D2 -3.13905 0.00009 -0.00015 -0.00005 -0.00020 -3.13925 D3 3.12409 -0.00004 -0.00010 -0.00004 -0.00014 3.12395 D4 0.00198 0.00004 -0.00010 -0.00004 -0.00014 0.00184 D5 -0.00182 -0.00006 0.00008 0.00008 0.00016 -0.00166 D6 3.14137 -0.00004 0.00015 0.00007 0.00021 3.14159 D7 3.14031 -0.00001 0.00003 0.00007 0.00010 3.14041 D8 0.00032 0.00002 0.00010 0.00006 0.00016 0.00048 D9 0.02559 0.00011 -0.00004 -0.00005 -0.00010 0.02550 D10 3.06380 0.00019 -0.00006 -0.00005 -0.00011 3.06368 D11 -3.13464 0.00003 -0.00004 -0.00005 -0.00010 -3.13473 D12 -0.09643 0.00011 -0.00006 -0.00005 -0.00011 -0.09655 D13 -0.01612 -0.00018 0.00029 0.00012 0.00041 -0.01570 D14 3.02769 -0.00015 0.00022 0.00013 0.00035 3.02804 D15 -3.05267 -0.00026 0.00031 0.00011 0.00043 -3.05224 D16 -0.00885 -0.00024 0.00024 0.00013 0.00036 -0.00849 D17 2.81224 -0.00006 -0.00005 0.00003 -0.00002 2.81222 D18 -1.84826 -0.00035 -0.00003 -0.00002 -0.00005 -1.84830 D19 0.07126 -0.00017 -0.00022 0.00001 -0.00022 0.07104 D20 -0.43744 0.00002 -0.00007 0.00003 -0.00004 -0.43748 D21 1.18525 -0.00027 -0.00005 -0.00001 -0.00006 1.18519 D22 3.10476 -0.00009 -0.00024 0.00001 -0.00023 3.10453 D23 -0.00141 0.00014 -0.00038 -0.00010 -0.00047 -0.00188 D24 -3.13867 0.00007 -0.00041 -0.00009 -0.00050 -3.13916 D25 -3.04651 0.00009 -0.00030 -0.00010 -0.00040 -3.04691 D26 0.09942 0.00002 -0.00033 -0.00010 -0.00043 0.09899 D27 -2.96156 -0.00028 0.00018 0.00007 0.00025 -2.96131 D28 -1.01820 -0.00063 -0.00029 -0.00008 -0.00037 -1.01857 D29 0.22869 -0.00006 0.00012 0.00005 0.00016 0.22886 D30 0.07972 -0.00025 0.00010 0.00008 0.00018 0.07990 D31 2.02307 -0.00059 -0.00036 -0.00008 -0.00044 2.02263 D32 -3.01322 -0.00002 0.00004 0.00006 0.00009 -3.01312 D33 0.01090 -0.00002 0.00019 0.00000 0.00019 0.01109 D34 -3.13236 -0.00005 0.00012 0.00001 0.00013 -3.13223 D35 -3.13523 0.00006 0.00022 -0.00001 0.00022 -3.13501 D36 0.00469 0.00003 0.00016 0.00000 0.00016 0.00485 D37 -0.94995 0.00005 -0.00024 -0.00018 -0.00042 -0.95037 D38 3.02456 0.00006 -0.00028 -0.00021 -0.00049 3.02407 D39 1.19420 -0.00001 -0.00017 -0.00024 -0.00041 1.19379 D40 -1.11447 0.00001 -0.00021 -0.00027 -0.00048 -1.11495 D41 -3.14125 -0.00002 -0.00020 -0.00022 -0.00042 3.14151 D42 0.83327 -0.00001 -0.00024 -0.00026 -0.00050 0.83277 D43 0.90811 -0.00024 -0.00010 -0.00013 -0.00023 0.90788 D44 3.09608 -0.00017 -0.00014 -0.00013 -0.00027 3.09581 D45 -1.27689 0.00000 0.00002 -0.00008 -0.00006 -1.27694 D46 0.01685 0.00005 0.00026 0.00018 0.00043 0.01728 D47 1.92581 -0.00024 0.00027 0.00014 0.00041 1.92622 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.176121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 -DE/DX = 0.0 ! ! R2 R(1,6) 1.452 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4641 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4702 -DE/DX = 0.0002 ! ! R7 R(3,10) 1.366 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4655 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3569 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3509 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0881 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0875 -DE/DX = 0.0 ! ! R14 R(10,15) 2.3 -DE/DX = 0.0089 ! ! R15 R(10,19) 1.0849 -DE/DX = 0.0 ! ! R16 R(11,14) 1.083 -DE/DX = 0.0 ! ! R17 R(11,16) 2.29 -DE/DX = 0.0029 ! ! R18 R(11,18) 1.0828 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4417 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.4272 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8601 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6456 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.4943 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.7565 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3856 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.8491 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4413 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.391 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.8914 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.7473 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.6363 -DE/DX = 0.0002 ! ! A12 A(5,4,11) 120.3771 -DE/DX = -0.0002 ! ! A13 A(4,5,6) 121.8654 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.7072 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4268 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.3142 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7263 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.9594 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.8243 -DE/DX = 0.0 ! ! A20 A(3,10,15) 99.4279 -DE/DX = -0.0003 ! ! A21 A(3,10,19) 121.9686 -DE/DX = 0.0001 ! ! A22 A(7,10,15) 87.3753 -DE/DX = -0.0001 ! ! A23 A(7,10,19) 111.6815 -DE/DX = 0.0 ! ! A24 A(15,10,19) 101.4918 -DE/DX = 0.0003 ! ! A25 A(4,11,14) 122.572 -DE/DX = 0.0 ! ! A26 A(4,11,16) 93.6945 -DE/DX = 0.0006 ! ! A27 A(4,11,18) 124.6238 -DE/DX = 0.0 ! ! A28 A(14,11,16) 105.7489 -DE/DX = -0.0006 ! ! A29 A(14,11,18) 112.7532 -DE/DX = 0.0 ! ! A30 A(16,11,18) 72.6643 -DE/DX = 0.0001 ! ! A31 A(10,15,16) 97.4402 -DE/DX = -0.0009 ! ! A32 A(10,15,17) 99.9021 -DE/DX = 0.0003 ! ! A33 A(16,15,17) 129.4086 -DE/DX = 0.0002 ! ! A34 A(11,16,15) 120.0992 -DE/DX = 0.0004 ! ! D1 D(6,1,2,3) -0.9705 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8544 -DE/DX = 0.0001 ! ! D3 D(8,1,2,3) 178.9972 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1133 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1044 -DE/DX = -0.0001 ! ! D6 D(2,1,6,13) 179.9874 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9266 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0184 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4664 -DE/DX = 0.0001 ! ! D10 D(1,2,3,10) 175.5426 -DE/DX = 0.0002 ! ! D11 D(9,2,3,4) -179.6015 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.5253 -DE/DX = 0.0001 ! ! D13 D(2,3,4,5) -0.9236 -DE/DX = -0.0002 ! ! D14 D(2,3,4,11) 173.474 -DE/DX = -0.0002 ! ! D15 D(10,3,4,5) -174.9049 -DE/DX = -0.0003 ! ! D16 D(10,3,4,11) -0.5074 -DE/DX = -0.0002 ! ! D17 D(2,3,10,7) 161.1294 -DE/DX = -0.0001 ! ! D18 D(2,3,10,15) -105.8973 -DE/DX = -0.0003 ! ! D19 D(2,3,10,19) 4.0827 -DE/DX = -0.0002 ! ! D20 D(4,3,10,7) -25.0636 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 67.9097 -DE/DX = -0.0003 ! ! D22 D(4,3,10,19) 177.8897 -DE/DX = -0.0001 ! ! D23 D(3,4,5,6) -0.0807 -DE/DX = 0.0001 ! ! D24 D(3,4,5,12) -179.8323 -DE/DX = 0.0001 ! ! D25 D(11,4,5,6) -174.5519 -DE/DX = 0.0001 ! ! D26 D(11,4,5,12) 5.6965 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -169.6849 -DE/DX = -0.0003 ! ! D28 D(3,4,11,16) -58.3387 -DE/DX = -0.0006 ! ! D29 D(3,4,11,18) 13.1032 -DE/DX = -0.0001 ! ! D30 D(5,4,11,14) 4.5674 -DE/DX = -0.0002 ! ! D31 D(5,4,11,16) 115.9135 -DE/DX = -0.0006 ! ! D32 D(5,4,11,18) -172.6446 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.6247 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.471 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6353 -DE/DX = 0.0001 ! ! D36 D(12,5,6,13) 0.269 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -54.4283 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 173.2947 -DE/DX = 0.0001 ! ! D39 D(7,10,15,16) 68.4224 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -63.8546 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) 180.0197 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 47.7427 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 52.0311 -DE/DX = -0.0002 ! ! D44 D(14,11,16,15) 177.3924 -DE/DX = -0.0002 ! ! D45 D(18,11,16,15) -73.1602 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 0.9652 -DE/DX = 0.0001 ! ! D47 D(17,15,16,11) 110.3409 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.887400 -0.959960 -0.427010 2 6 0 1.705646 -1.475273 -0.020422 3 6 0 0.649959 -0.631436 0.542715 4 6 0 0.907760 0.813830 0.621876 5 6 0 2.207246 1.301844 0.151925 6 6 0 3.148113 0.465748 -0.338637 7 1 0 -1.264896 -0.680338 1.537782 8 1 0 3.678347 -1.592164 -0.831186 9 1 0 1.501767 -2.544051 -0.080701 10 6 0 -0.566273 -1.166037 0.860516 11 6 0 -0.055828 1.688719 1.005730 12 1 0 2.381553 2.376432 0.221004 13 1 0 4.116658 0.825413 -0.680146 14 1 0 0.061185 2.761580 0.915267 15 16 0 -1.816683 -0.313631 -0.871499 16 8 0 -1.488441 1.076028 -0.672463 17 8 0 -3.049617 -0.995174 -0.642734 18 1 0 -0.993375 1.407257 1.468578 19 1 0 -0.768064 -2.228170 0.770487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351815 0.000000 3 C 2.460576 1.464124 0.000000 4 C 2.857528 2.507821 1.470211 0.000000 5 C 2.431776 2.827311 2.513052 1.465495 0.000000 6 C 1.452042 2.439167 2.867292 2.462301 1.350902 7 H 4.602190 3.447324 2.158523 2.791390 4.231479 8 H 1.090247 2.136013 3.461465 3.946689 3.392039 9 H 2.132898 1.089719 2.184564 3.481641 3.916979 10 C 3.691618 2.456276 1.366022 2.479838 3.779543 11 C 4.210799 3.763858 2.468934 1.356936 2.449522 12 H 3.436177 3.918006 3.485568 2.185060 1.090822 13 H 2.182364 3.397260 3.954213 3.463008 2.136629 14 H 4.862001 4.640117 3.463814 2.143944 2.705383 15 S 4.769036 3.805331 2.861001 3.305136 4.455240 16 O 4.832543 4.139623 2.994135 2.736025 3.793245 17 O 5.941039 4.819781 3.901853 4.531287 5.791579 18 H 4.925178 4.220286 2.777415 2.164110 3.462465 19 H 4.050280 2.704003 2.147610 3.476239 4.657906 6 7 8 9 10 6 C 0.000000 7 H 4.930427 0.000000 8 H 2.181457 5.556896 0.000000 9 H 3.440331 3.707740 2.491349 0.000000 10 C 4.230526 1.087505 4.589144 2.657367 0.000000 11 C 3.683506 2.712445 5.299294 4.639264 2.903666 12 H 2.133430 4.937037 4.305639 5.007614 4.652713 13 H 1.088149 6.012289 2.461627 4.307004 5.316894 14 H 4.046262 3.740697 5.923601 5.587213 3.977798 15 S 5.053767 2.498716 5.641952 4.075812 2.300000 16 O 4.688444 2.831956 5.817228 4.732493 2.868323 17 O 6.374843 2.835313 6.757027 4.840454 2.907912 18 H 4.615667 2.106315 6.009195 4.923294 2.678432 19 H 4.880962 1.797601 4.768693 2.444674 1.084873 11 12 13 14 15 11 C 0.000000 12 H 2.651334 0.000000 13 H 4.582261 2.495660 0.000000 14 H 1.083008 2.452437 4.768747 0.000000 15 S 3.260982 5.104428 6.044714 4.021920 0.000000 16 O 2.290000 4.179256 5.610704 2.786272 1.441704 17 O 4.345514 6.450689 7.394014 5.120318 1.427222 18 H 1.082795 3.726377 5.573867 1.803453 3.019147 19 H 3.988062 5.605745 5.940473 5.060259 2.731516 16 17 18 19 16 O 0.000000 17 O 2.593846 0.000000 18 H 2.222354 3.802294 0.000000 19 H 3.676788 2.953465 3.708695 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 2.643335 -1.256710 -0.418890 2 6 0 1.466075 -1.568292 0.167947 3 6 0 0.554723 -0.535022 0.663375 4 6 0 0.951278 0.867449 0.470132 5 6 0 2.236276 1.129223 -0.184033 6 6 0 3.041901 0.127769 -0.599961 7 1 0 -1.246556 -0.214113 1.808640 8 1 0 3.327931 -2.027947 -0.772670 9 1 0 1.159535 -2.604279 0.310251 10 6 0 -0.667408 -0.876293 1.169287 11 6 0 0.115979 1.891979 0.776540 12 1 0 2.514942 2.175532 -0.316228 13 1 0 4.000154 0.320319 -1.078232 14 1 0 0.321668 2.916733 0.492856 15 16 0 -2.001906 -0.188219 -0.573031 16 8 0 -1.528626 1.171688 -0.644922 17 8 0 -3.263089 -0.686325 -0.127752 18 1 0 -0.792145 1.792582 1.357811 19 1 0 -0.974262 -1.910844 1.281071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9778170 0.6833410 0.5840647 ********************************************************************** 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 -- -1.16933 -1.10242 -1.08102 -1.02129 -0.99661 Alpha occ. eigenvalues -- -0.90926 -0.84965 -0.77741 -0.74284 -0.71639 Alpha occ. eigenvalues -- -0.63875 -0.61553 -0.59759 -0.55575 -0.54267 Alpha occ. eigenvalues -- -0.53794 -0.53462 -0.52053 -0.51218 -0.49703 Alpha occ. eigenvalues -- -0.48481 -0.45895 -0.43800 -0.43454 -0.42557 Alpha occ. eigenvalues -- -0.40567 -0.38932 -0.34583 -0.31460 Alpha virt. eigenvalues -- -0.04478 -0.00679 0.02629 0.03061 0.03870 Alpha virt. eigenvalues -- 0.08701 0.10419 0.13424 0.13628 0.14981 Alpha virt. eigenvalues -- 0.16134 0.17760 0.18457 0.18932 0.20054 Alpha virt. eigenvalues -- 0.20514 0.20814 0.21124 0.21329 0.21781 Alpha virt. eigenvalues -- 0.21824 0.21951 0.23044 0.28838 0.29751 Alpha virt. eigenvalues -- 0.30364 0.30862 0.34017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059648 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254008 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092715 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207884 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818810 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856983 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838980 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.525242 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155093 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853333 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845179 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850510 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.796116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.648660 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.637680 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843356 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.820954 Mulliken charges: 1 1 C -0.059648 2 C -0.254008 3 C 0.191939 4 C -0.092715 5 C -0.086788 6 C -0.207884 7 H 0.181190 8 H 0.143017 9 H 0.161020 10 C -0.525242 11 C -0.155093 12 H 0.146667 13 H 0.154821 14 H 0.149490 15 S 1.203884 16 O -0.648660 17 O -0.637680 18 H 0.156644 19 H 0.179046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083369 2 C -0.092988 3 C 0.191939 4 C -0.092715 5 C 0.059879 6 C -0.053062 10 C -0.165006 11 C 0.151041 15 S 1.203884 16 O -0.648660 17 O -0.637680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2342 Y= 0.2401 Z= -0.1966 Tot= 3.2490 N-N= 3.361321896559D+02 E-N=-6.007594396859D+02 KE=-3.428067355516D+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,2.8873995611,-0.9599600131, -0.4270099694|C,1.7056457811,-1.4752731438,-0.0204221979|C,0.649959327 7,-0.6314358985,0.5427150809|C,0.9077595025,0.8138303557,0.6218755137| C,2.2072462766,1.3018440303,0.1519253302|C,3.1481125009,0.4657482396,- 0.3386371128|H,-1.2648958866,-0.6803378948,1.5377823913|H,3.6783473076 ,-1.5921639951,-0.8311864087|H,1.5017666736,-2.5440511022,-0.080700543 3|C,-0.5662727345,-1.1660374367,0.8605161982|C,-0.0558277284,1.6887190 964,1.005729785|H,2.3815533189,2.3764317334,0.2210040049|H,4.116658368 2,0.8254128007,-0.6801461397|H,0.0611852235,2.7615797166,0.9152668892| S,-1.8166825345,-0.3136307718,-0.8714994819|O,-1.4884405065,1.07602805 79,-0.6724627559|O,-3.0496171785,-0.9951744747,-0.6427336119|H,-0.9933 750756,1.4072565364,1.468577553|H,-0.7680638672,-2.2281699864,0.770486 9551||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0039577|RMSD=9.256e-009 |RMSF=1.841e-003|Dipole=1.2568123,0.2232316,0.0676024|PG=C01 [X(C8H8O2 S1)]||@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 16:15:10 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\daexo\exo_frozents_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8873995611,-0.9599600131,-0.4270099694 C,0,1.7056457811,-1.4752731438,-0.0204221979 C,0,0.6499593277,-0.6314358985,0.5427150809 C,0,0.9077595025,0.8138303557,0.6218755137 C,0,2.2072462766,1.3018440303,0.1519253302 C,0,3.1481125009,0.4657482396,-0.3386371128 H,0,-1.2648958866,-0.6803378948,1.5377823913 H,0,3.6783473076,-1.5921639951,-0.8311864087 H,0,1.5017666736,-2.5440511022,-0.0807005433 C,0,-0.5662727345,-1.1660374367,0.8605161982 C,0,-0.0558277284,1.6887190964,1.005729785 H,0,2.3815533189,2.3764317334,0.2210040049 H,0,4.1166583682,0.8254128007,-0.6801461397 H,0,0.0611852235,2.7615797166,0.9152668892 S,0,-1.8166825345,-0.3136307718,-0.8714994819 O,0,-1.4884405065,1.0760280579,-0.6724627559 O,0,-3.0496171785,-0.9951744747,-0.6427336119 H,0,-0.9933750756,1.4072565364,1.468577553 H,0,-0.7680638672,-2.2281699864,0.7704869551 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3518 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.452 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4641 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4702 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.366 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4655 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3569 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3509 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0875 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.3 frozen, calculate D2E/DX2 analyt! ! R15 R(10,19) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,16) 2.29 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4417 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4272 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8601 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6456 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.4943 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7565 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3856 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8491 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4413 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.391 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.8914 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.7473 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6363 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3771 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8654 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.7072 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4268 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3142 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7263 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9594 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.8243 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 99.4279 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 121.9686 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 87.3753 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.6815 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 101.4918 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 122.572 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 93.6945 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 124.6238 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 105.7489 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 112.7532 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 72.6643 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.4402 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 99.9021 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 129.4086 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 120.0992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.9705 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8544 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9972 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1133 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1044 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9874 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9266 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0184 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4664 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 175.5426 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6015 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.5253 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9236 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.474 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.9049 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.5074 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.1294 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -105.8973 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 4.0827 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -25.0636 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 67.9097 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 177.8897 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0807 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8323 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -174.5519 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 5.6965 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -169.6849 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -58.3387 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 13.1032 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 4.5674 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 115.9135 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -172.6446 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.6247 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.471 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6353 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.269 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -54.4283 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 173.2947 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 68.4224 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -63.8546 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -179.9803 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 47.7427 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 52.0311 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 177.3924 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -73.1602 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 0.9652 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 110.3409 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 2.887400 -0.959960 -0.427010 2 6 0 1.705646 -1.475273 -0.020422 3 6 0 0.649959 -0.631436 0.542715 4 6 0 0.907760 0.813830 0.621876 5 6 0 2.207246 1.301844 0.151925 6 6 0 3.148113 0.465748 -0.338637 7 1 0 -1.264896 -0.680338 1.537782 8 1 0 3.678347 -1.592164 -0.831186 9 1 0 1.501767 -2.544051 -0.080701 10 6 0 -0.566273 -1.166037 0.860516 11 6 0 -0.055828 1.688719 1.005730 12 1 0 2.381553 2.376432 0.221004 13 1 0 4.116658 0.825413 -0.680146 14 1 0 0.061185 2.761580 0.915267 15 16 0 -1.816683 -0.313631 -0.871499 16 8 0 -1.488441 1.076028 -0.672463 17 8 0 -3.049617 -0.995174 -0.642734 18 1 0 -0.993375 1.407257 1.468578 19 1 0 -0.768064 -2.228170 0.770487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351815 0.000000 3 C 2.460576 1.464124 0.000000 4 C 2.857528 2.507821 1.470211 0.000000 5 C 2.431776 2.827311 2.513052 1.465495 0.000000 6 C 1.452042 2.439167 2.867292 2.462301 1.350902 7 H 4.602190 3.447324 2.158523 2.791390 4.231479 8 H 1.090247 2.136013 3.461465 3.946689 3.392039 9 H 2.132898 1.089719 2.184564 3.481641 3.916979 10 C 3.691618 2.456276 1.366022 2.479838 3.779543 11 C 4.210799 3.763858 2.468934 1.356936 2.449522 12 H 3.436177 3.918006 3.485568 2.185060 1.090822 13 H 2.182364 3.397260 3.954213 3.463008 2.136629 14 H 4.862001 4.640117 3.463814 2.143944 2.705383 15 S 4.769036 3.805331 2.861001 3.305136 4.455240 16 O 4.832543 4.139623 2.994135 2.736025 3.793245 17 O 5.941039 4.819781 3.901853 4.531287 5.791579 18 H 4.925178 4.220286 2.777415 2.164110 3.462465 19 H 4.050280 2.704003 2.147610 3.476239 4.657906 6 7 8 9 10 6 C 0.000000 7 H 4.930427 0.000000 8 H 2.181457 5.556896 0.000000 9 H 3.440331 3.707740 2.491349 0.000000 10 C 4.230526 1.087505 4.589144 2.657367 0.000000 11 C 3.683506 2.712445 5.299294 4.639264 2.903666 12 H 2.133430 4.937037 4.305639 5.007614 4.652713 13 H 1.088149 6.012289 2.461627 4.307004 5.316894 14 H 4.046262 3.740697 5.923601 5.587213 3.977798 15 S 5.053767 2.498716 5.641952 4.075812 2.300000 16 O 4.688444 2.831956 5.817228 4.732493 2.868323 17 O 6.374843 2.835313 6.757027 4.840454 2.907912 18 H 4.615667 2.106315 6.009195 4.923294 2.678432 19 H 4.880962 1.797601 4.768693 2.444674 1.084873 11 12 13 14 15 11 C 0.000000 12 H 2.651334 0.000000 13 H 4.582261 2.495660 0.000000 14 H 1.083008 2.452437 4.768747 0.000000 15 S 3.260982 5.104428 6.044714 4.021920 0.000000 16 O 2.290000 4.179256 5.610704 2.786272 1.441704 17 O 4.345514 6.450689 7.394014 5.120318 1.427222 18 H 1.082795 3.726377 5.573867 1.803453 3.019147 19 H 3.988062 5.605745 5.940473 5.060259 2.731516 16 17 18 19 16 O 0.000000 17 O 2.593846 0.000000 18 H 2.222354 3.802294 0.000000 19 H 3.676788 2.953465 3.708695 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 2.643335 -1.256710 -0.418890 2 6 0 1.466075 -1.568292 0.167947 3 6 0 0.554723 -0.535022 0.663375 4 6 0 0.951278 0.867449 0.470132 5 6 0 2.236276 1.129223 -0.184033 6 6 0 3.041901 0.127769 -0.599961 7 1 0 -1.246556 -0.214113 1.808640 8 1 0 3.327931 -2.027947 -0.772670 9 1 0 1.159535 -2.604279 0.310251 10 6 0 -0.667408 -0.876293 1.169287 11 6 0 0.115979 1.891979 0.776540 12 1 0 2.514942 2.175532 -0.316228 13 1 0 4.000154 0.320319 -1.078232 14 1 0 0.321668 2.916733 0.492856 15 16 0 -2.001906 -0.188219 -0.573031 16 8 0 -1.528626 1.171688 -0.644922 17 8 0 -3.263089 -0.686325 -0.127752 18 1 0 -0.792145 1.792582 1.357811 19 1 0 -0.974262 -1.910844 1.281071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9778170 0.6833410 0.5840647 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 336.1321896559 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\daexo\exo_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) = -0.395770470618E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -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=3.10D-01 Max=4.24D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.21D-02 Max=7.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.99D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.95D-03 Max=5.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.69D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.46D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.61D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.27D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.62D-06 Max=6.98D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.10D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=5.09D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.16D-07 Max=9.04D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.50D-08 Max=1.90D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.73D-09 Max=3.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.91 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 -- -1.16933 -1.10242 -1.08102 -1.02129 -0.99661 Alpha occ. eigenvalues -- -0.90926 -0.84965 -0.77741 -0.74284 -0.71639 Alpha occ. eigenvalues -- -0.63875 -0.61553 -0.59759 -0.55575 -0.54267 Alpha occ. eigenvalues -- -0.53794 -0.53462 -0.52053 -0.51218 -0.49703 Alpha occ. eigenvalues -- -0.48481 -0.45895 -0.43800 -0.43454 -0.42557 Alpha occ. eigenvalues -- -0.40567 -0.38932 -0.34583 -0.31460 Alpha virt. eigenvalues -- -0.04478 -0.00679 0.02629 0.03061 0.03870 Alpha virt. eigenvalues -- 0.08701 0.10419 0.13424 0.13628 0.14981 Alpha virt. eigenvalues -- 0.16134 0.17760 0.18457 0.18932 0.20054 Alpha virt. eigenvalues -- 0.20514 0.20814 0.21124 0.21329 0.21781 Alpha virt. eigenvalues -- 0.21824 0.21951 0.23044 0.28838 0.29751 Alpha virt. eigenvalues -- 0.30364 0.30862 0.34017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059648 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254008 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808061 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092715 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086788 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207884 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.818810 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856983 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838980 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.525242 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.155093 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853333 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845179 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850510 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.796116 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.648660 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.637680 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843356 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.820954 Mulliken charges: 1 1 C -0.059648 2 C -0.254008 3 C 0.191939 4 C -0.092715 5 C -0.086788 6 C -0.207884 7 H 0.181190 8 H 0.143017 9 H 0.161020 10 C -0.525242 11 C -0.155093 12 H 0.146667 13 H 0.154821 14 H 0.149490 15 S 1.203884 16 O -0.648660 17 O -0.637680 18 H 0.156644 19 H 0.179046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083369 2 C -0.092988 3 C 0.191939 4 C -0.092715 5 C 0.059879 6 C -0.053062 10 C -0.165006 11 C 0.151041 15 S 1.203884 16 O -0.648660 17 O -0.637680 APT charges: 1 1 C 0.098090 2 C -0.397660 3 C 0.441590 4 C -0.308142 5 C -0.012642 6 C -0.391485 7 H 0.194346 8 H 0.175498 9 H 0.182455 10 C -0.885539 11 C -0.108769 12 H 0.166555 13 H 0.199146 14 H 0.198795 15 S 1.418971 16 O -0.523561 17 O -0.827876 18 H 0.142972 19 H 0.237247 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.273588 2 C -0.215204 3 C 0.441590 4 C -0.308142 5 C 0.153913 6 C -0.192339 10 C -0.453945 11 C 0.232998 15 S 1.418971 16 O -0.523561 17 O -0.827876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2342 Y= 0.2401 Z= -0.1966 Tot= 3.2490 N-N= 3.361321896559D+02 E-N=-6.007594396615D+02 KE=-3.428067355866D+01 Exact polarizability: 155.470 13.810 120.096 -21.340 0.672 45.177 Approx polarizability: 119.631 13.301 105.510 -23.103 -2.763 36.126 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 --- -139.2165 -34.2412 -23.8470 -6.4893 0.0033 0.0151 Low frequencies --- 0.0337 54.5563 82.3490 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 85.2094348 48.4419653 48.3298348 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 -- -139.1719 54.2939 81.7669 Red. masses -- 5.9249 6.9484 7.1777 Frc consts -- 0.0676 0.0121 0.0283 IR Inten -- 16.7433 2.5745 1.0883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.05 0.09 0.05 -0.01 0.23 -0.03 0.21 2 6 -0.03 0.01 -0.05 0.02 0.02 -0.17 0.15 -0.04 0.06 3 6 0.01 0.04 0.03 0.01 -0.02 -0.12 0.05 -0.04 -0.12 4 6 0.09 0.06 0.06 0.02 0.00 -0.02 0.03 -0.04 -0.14 5 6 0.12 0.00 0.05 0.12 0.03 0.18 0.05 -0.03 -0.11 6 6 0.04 -0.03 -0.01 0.16 0.06 0.21 0.16 -0.03 0.10 7 1 0.04 0.15 0.01 0.04 -0.09 -0.05 0.03 -0.06 -0.16 8 1 -0.07 -0.04 -0.09 0.10 0.07 -0.03 0.32 -0.03 0.41 9 1 -0.08 0.02 -0.08 -0.03 0.01 -0.34 0.17 -0.04 0.10 10 6 0.13 0.06 0.21 0.02 -0.05 -0.11 0.03 -0.04 -0.18 11 6 0.27 0.12 0.20 -0.02 -0.02 -0.10 0.04 -0.04 -0.11 12 1 0.18 -0.01 0.09 0.16 0.04 0.32 -0.02 -0.03 -0.23 13 1 0.04 -0.08 -0.03 0.24 0.08 0.37 0.20 -0.03 0.17 14 1 0.46 0.15 0.45 0.01 -0.01 -0.03 0.02 -0.04 -0.14 15 16 -0.12 -0.01 -0.09 -0.12 -0.06 0.02 -0.14 0.10 0.02 16 8 -0.25 -0.02 -0.15 0.03 -0.13 -0.22 -0.25 0.15 0.21 17 8 -0.02 -0.15 -0.03 -0.13 0.20 0.29 -0.07 -0.11 -0.03 18 1 0.08 0.12 -0.11 -0.11 -0.03 -0.23 0.09 -0.03 -0.02 19 1 0.07 0.08 0.23 0.04 -0.06 -0.15 0.04 -0.05 -0.21 4 5 6 A A A Frequencies -- 108.4413 148.9871 207.3652 Red. masses -- 4.5992 13.6889 6.0238 Frc consts -- 0.0319 0.1790 0.1526 IR Inten -- 8.5276 7.4879 25.3821 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.08 -0.03 -0.04 0.08 -0.01 0.00 0.11 2 6 0.17 -0.03 0.17 -0.05 -0.06 0.02 -0.09 0.06 0.00 3 6 0.05 -0.07 0.06 -0.08 -0.06 -0.04 -0.08 0.11 -0.13 4 6 -0.01 -0.04 0.05 -0.10 -0.05 0.00 0.04 0.08 -0.01 5 6 -0.11 0.02 -0.13 -0.11 -0.04 0.00 0.01 0.02 -0.10 6 6 -0.07 0.06 -0.14 -0.08 -0.03 0.04 0.00 -0.03 -0.02 7 1 -0.05 -0.13 -0.08 -0.15 -0.09 -0.12 -0.12 0.12 -0.19 8 1 0.19 0.07 0.17 0.02 -0.03 0.14 0.02 -0.05 0.27 9 1 0.30 -0.05 0.33 -0.04 -0.06 0.04 -0.13 0.07 0.02 10 6 0.06 -0.12 0.02 -0.09 -0.06 -0.09 -0.17 0.13 -0.26 11 6 0.02 -0.07 0.19 -0.09 -0.06 0.06 0.17 0.12 0.22 12 1 -0.23 0.03 -0.27 -0.14 -0.03 -0.04 0.01 0.01 -0.22 13 1 -0.16 0.10 -0.30 -0.08 -0.02 0.05 -0.01 -0.08 -0.06 14 1 0.01 -0.04 0.30 -0.07 -0.04 0.15 0.25 0.15 0.38 15 16 -0.07 0.02 -0.07 0.10 0.14 -0.21 0.01 -0.14 -0.08 16 8 0.05 -0.04 -0.13 -0.15 0.22 -0.18 0.09 -0.13 0.19 17 8 -0.09 0.19 0.03 0.47 -0.17 0.53 -0.01 0.01 0.11 18 1 0.02 -0.14 0.17 -0.11 -0.09 0.02 0.16 0.08 0.21 19 1 0.08 -0.13 -0.03 -0.14 -0.06 -0.16 -0.15 0.12 -0.23 7 8 9 A A A Frequencies -- 229.9044 279.7433 295.5032 Red. masses -- 3.6338 9.0838 14.9068 Frc consts -- 0.1132 0.4188 0.7669 IR Inten -- 5.8031 43.3015 127.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.12 0.01 -0.01 0.04 0.01 -0.02 0.02 2 6 0.10 0.01 0.18 0.01 0.01 0.05 0.01 -0.02 0.02 3 6 0.07 0.02 0.11 -0.04 0.02 -0.08 -0.01 -0.01 -0.06 4 6 0.09 0.01 0.13 0.03 0.01 0.07 -0.01 0.00 0.01 5 6 0.12 -0.01 0.17 0.02 0.00 0.03 0.01 -0.02 0.03 6 6 -0.04 -0.01 -0.14 -0.05 -0.01 -0.09 -0.03 -0.02 -0.05 7 1 -0.10 -0.02 -0.16 -0.05 -0.14 -0.04 0.01 -0.12 0.03 8 1 -0.13 -0.01 -0.26 0.05 -0.02 0.16 0.04 -0.03 0.08 9 1 0.19 0.01 0.40 0.05 0.01 0.15 0.04 -0.02 0.10 10 6 -0.06 0.02 -0.16 -0.15 0.00 -0.30 -0.08 -0.03 -0.17 11 6 -0.01 0.01 -0.11 0.08 0.04 0.11 0.04 0.01 0.07 12 1 0.23 -0.01 0.38 0.04 -0.01 0.04 0.03 -0.02 0.05 13 1 -0.12 -0.01 -0.29 -0.12 -0.01 -0.24 -0.07 -0.01 -0.13 14 1 -0.04 -0.03 -0.26 0.20 0.06 0.25 0.17 0.05 0.28 15 16 -0.04 -0.02 -0.06 -0.04 0.11 0.28 0.33 -0.21 0.17 16 8 -0.05 0.01 0.06 0.13 0.00 -0.35 -0.58 0.16 -0.16 17 8 -0.02 -0.01 0.05 0.01 -0.28 -0.08 -0.04 0.35 -0.08 18 1 -0.04 0.05 -0.15 0.01 0.05 -0.02 -0.11 0.00 -0.16 19 1 -0.06 0.01 -0.24 -0.15 -0.03 -0.48 -0.01 -0.06 -0.18 10 11 12 A A A Frequencies -- 340.3021 414.7769 426.6640 Red. masses -- 2.5954 2.5092 2.5824 Frc consts -- 0.1771 0.2543 0.2770 IR Inten -- 6.1578 2.0242 8.8810 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.08 0.07 0.09 0.05 -0.05 0.14 2 6 0.02 -0.02 0.00 0.01 -0.04 -0.08 -0.10 0.04 -0.13 3 6 0.06 0.00 -0.02 -0.08 -0.12 -0.06 0.05 0.09 0.04 4 6 0.07 -0.02 -0.02 -0.01 -0.12 0.05 0.11 0.08 0.16 5 6 0.05 0.01 -0.01 -0.02 0.00 0.10 0.05 0.00 0.00 6 6 0.03 -0.01 -0.01 -0.05 0.08 -0.12 -0.04 -0.05 -0.09 7 1 0.14 0.46 -0.06 0.10 0.28 0.04 0.03 -0.20 0.12 8 1 0.01 -0.01 -0.04 0.25 0.11 0.34 0.14 -0.08 0.39 9 1 0.01 -0.02 0.00 0.09 -0.07 -0.13 -0.27 0.06 -0.33 10 6 -0.02 0.25 -0.01 -0.08 0.08 0.07 0.07 -0.04 0.00 11 6 -0.12 -0.19 0.10 0.08 -0.01 -0.08 -0.10 -0.02 -0.02 12 1 0.05 0.01 0.00 -0.07 0.03 0.20 0.04 -0.02 -0.16 13 1 0.04 -0.03 0.00 -0.18 0.14 -0.35 -0.19 -0.09 -0.39 14 1 -0.38 -0.13 0.17 0.31 -0.06 -0.09 -0.30 -0.02 -0.15 15 16 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 16 8 -0.02 0.01 -0.04 0.01 0.00 0.03 -0.02 0.00 0.00 17 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.45 0.20 -0.02 0.18 -0.22 -0.08 -0.13 -0.01 19 1 -0.19 0.33 0.19 -0.26 0.16 0.22 0.13 -0.08 -0.22 13 14 15 A A A Frequencies -- 437.7017 484.9866 556.3231 Red. masses -- 2.8502 4.5945 6.8111 Frc consts -- 0.3217 0.6367 1.2420 IR Inten -- 5.6163 1.7766 1.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.03 0.11 -0.16 -0.06 0.25 -0.06 -0.12 2 6 -0.01 0.02 -0.04 0.11 -0.15 -0.07 0.14 0.32 -0.07 3 6 0.04 -0.06 0.21 0.19 -0.04 -0.03 -0.14 0.06 0.06 4 6 0.09 -0.09 0.15 -0.12 0.07 0.15 -0.16 0.03 0.06 5 6 -0.07 0.00 -0.13 -0.19 -0.05 0.05 -0.05 -0.35 0.03 6 6 0.09 0.05 0.07 -0.16 -0.06 0.11 0.23 -0.10 -0.12 7 1 -0.08 0.04 -0.02 0.27 0.33 -0.16 -0.15 0.01 0.09 8 1 -0.12 0.07 -0.25 0.17 -0.04 -0.18 0.09 -0.24 -0.02 9 1 -0.09 0.00 -0.35 -0.02 -0.11 -0.12 0.14 0.30 -0.04 10 6 -0.11 0.03 -0.05 0.13 0.14 -0.11 -0.14 0.02 0.08 11 6 0.10 -0.03 -0.04 -0.06 0.19 0.02 -0.12 0.09 0.07 12 1 -0.31 0.02 -0.44 -0.17 -0.07 -0.12 -0.03 -0.33 0.08 13 1 0.12 0.07 0.15 -0.18 0.10 0.12 0.18 0.15 -0.09 14 1 0.05 -0.11 -0.37 0.11 0.12 -0.13 -0.10 0.08 0.07 15 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.03 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.12 0.10 -0.10 0.41 -0.03 -0.11 0.11 0.10 19 1 -0.23 0.05 -0.16 -0.05 0.21 -0.01 -0.13 0.02 0.11 16 17 18 A A A Frequencies -- 646.2959 710.5506 759.3686 Red. masses -- 1.1160 2.6214 1.1338 Frc consts -- 0.2747 0.7798 0.3852 IR Inten -- 13.4446 0.4792 13.2461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 0.00 0.07 0.00 0.00 -0.02 2 6 0.01 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.02 3 6 0.00 0.00 0.01 0.12 -0.01 0.24 0.03 0.00 0.05 4 6 0.02 0.00 0.04 -0.11 -0.01 -0.21 -0.02 -0.01 -0.04 5 6 0.00 0.00 -0.02 0.02 0.00 0.04 -0.02 0.00 -0.02 6 6 0.02 0.00 0.02 -0.03 0.00 -0.05 -0.01 0.00 -0.02 7 1 -0.02 0.00 -0.02 -0.22 0.04 -0.27 0.27 -0.16 0.46 8 1 -0.07 -0.01 -0.12 -0.02 0.01 -0.05 0.10 0.00 0.18 9 1 -0.03 0.01 -0.05 -0.29 -0.01 -0.62 0.08 -0.01 0.14 10 6 0.00 0.00 -0.01 -0.02 0.01 -0.06 0.00 0.04 0.03 11 6 -0.04 -0.03 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 12 1 -0.11 0.00 -0.25 0.15 0.00 0.33 0.08 0.00 0.18 13 1 -0.02 -0.01 -0.06 -0.09 0.01 -0.18 0.10 0.01 0.21 14 1 0.28 0.07 0.53 0.10 0.06 0.26 0.08 0.01 0.12 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.09 -0.60 0.00 -0.03 0.01 -0.06 -0.01 -0.09 19 1 0.01 0.00 0.02 0.06 -0.01 0.05 -0.29 0.05 -0.63 19 20 21 A A A Frequencies -- 816.5723 820.3322 850.8036 Red. masses -- 1.2830 5.0404 3.1269 Frc consts -- 0.5040 1.9985 1.3336 IR Inten -- 56.1498 6.4131 2.8403 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.19 0.23 0.12 -0.04 0.04 0.03 2 6 0.04 0.01 0.04 -0.10 -0.18 0.07 -0.05 0.17 0.04 3 6 -0.03 0.00 -0.05 0.08 -0.05 -0.06 0.07 0.12 -0.06 4 6 -0.01 0.00 -0.06 -0.11 0.03 0.03 -0.01 -0.16 -0.02 5 6 0.03 0.02 0.06 0.01 -0.21 0.02 -0.13 -0.11 0.07 6 6 0.00 -0.01 0.07 0.29 0.06 -0.12 -0.05 0.00 0.03 7 1 0.17 -0.09 0.30 0.36 0.12 0.03 0.05 -0.14 0.07 8 1 -0.19 0.00 -0.46 -0.33 0.14 -0.04 -0.17 -0.06 0.01 9 1 -0.09 0.01 -0.19 -0.01 -0.21 -0.09 -0.18 0.21 0.06 10 6 -0.02 0.01 0.04 0.13 0.01 -0.05 0.14 0.10 -0.06 11 6 0.01 0.01 0.00 -0.10 0.10 0.05 0.07 -0.16 -0.02 12 1 -0.13 0.02 -0.28 -0.16 -0.16 -0.03 -0.25 -0.07 0.12 13 1 -0.29 0.01 -0.50 0.17 -0.05 -0.34 -0.11 0.14 -0.02 14 1 -0.06 0.01 -0.04 -0.05 0.06 -0.05 0.43 -0.24 -0.10 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.10 -0.04 0.13 -0.09 0.24 0.09 0.09 0.12 0.03 19 1 -0.16 0.02 -0.26 -0.06 0.06 -0.15 0.53 -0.03 -0.10 22 23 24 A A A Frequencies -- 898.6770 933.9043 948.5146 Red. masses -- 1.5253 4.3226 1.7399 Frc consts -- 0.7258 2.2213 0.9223 IR Inten -- 2.2901 144.6181 24.6973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.06 0.02 -0.01 -0.02 -0.03 0.02 -0.01 2 6 -0.05 -0.01 -0.10 0.02 -0.11 0.00 -0.02 0.11 0.02 3 6 0.04 0.00 0.08 0.00 0.01 0.01 0.03 -0.03 0.02 4 6 -0.03 0.00 -0.07 0.00 0.01 0.01 0.01 0.00 -0.01 5 6 0.03 -0.01 0.08 0.05 0.03 -0.01 -0.01 -0.02 0.04 6 6 0.04 0.00 0.07 0.03 0.01 -0.03 -0.04 -0.02 0.01 7 1 -0.14 -0.02 -0.11 -0.14 -0.40 0.41 0.56 0.37 -0.01 8 1 0.18 0.01 0.33 0.13 0.06 0.01 -0.04 -0.07 0.18 9 1 0.29 -0.02 0.54 0.05 -0.12 -0.07 -0.08 0.10 -0.03 10 6 0.00 0.02 -0.01 -0.07 0.07 0.04 0.04 -0.13 -0.05 11 6 0.01 0.01 0.00 -0.06 0.02 0.02 0.05 0.03 -0.04 12 1 -0.24 0.00 -0.42 0.03 0.03 -0.08 -0.07 -0.02 -0.12 13 1 -0.17 0.02 -0.34 0.07 -0.03 0.04 0.00 0.00 0.09 14 1 -0.03 0.03 0.05 0.22 0.00 0.08 -0.15 0.11 0.18 15 16 0.00 0.00 0.00 0.04 -0.09 -0.04 0.01 -0.02 -0.01 16 8 0.00 0.00 0.00 0.11 0.30 -0.04 0.03 0.09 -0.01 17 8 0.00 0.00 0.00 -0.23 -0.11 0.07 -0.06 -0.03 0.02 18 1 0.05 -0.05 0.06 -0.02 0.25 0.10 0.10 -0.28 0.04 19 1 0.06 -0.01 -0.02 0.45 -0.11 0.17 -0.43 0.08 0.24 25 26 27 A A A Frequencies -- 954.2408 962.3814 986.2545 Red. masses -- 1.5323 1.5164 1.6832 Frc consts -- 0.8221 0.8275 0.9646 IR Inten -- 2.8340 4.3147 3.6380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.03 0.01 0.07 -0.07 0.00 -0.14 2 6 -0.02 0.06 -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 -0.01 -0.01 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 0.07 0.06 0.00 0.12 7 1 0.21 0.19 -0.07 -0.03 0.01 -0.04 0.01 -0.03 0.06 8 1 -0.10 -0.10 -0.03 -0.15 0.04 -0.34 0.30 0.00 0.57 9 1 0.03 0.07 0.20 0.20 -0.02 0.36 -0.18 0.00 -0.37 10 6 0.01 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 -0.08 -0.06 0.08 0.04 0.03 -0.03 0.01 0.00 0.00 12 1 0.20 0.05 0.12 0.23 -0.03 0.56 0.13 -0.01 0.28 13 1 -0.07 -0.17 -0.24 -0.19 0.07 -0.32 -0.23 0.02 -0.45 14 1 0.38 -0.20 -0.26 -0.17 0.10 0.13 -0.03 0.01 0.00 15 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 17 8 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 18 1 -0.18 0.55 -0.04 0.03 -0.27 -0.07 -0.01 -0.04 -0.02 19 1 -0.23 0.05 0.10 0.03 -0.01 0.03 0.04 -0.01 0.01 28 29 30 A A A Frequencies -- 1048.2958 1056.5859 1103.0941 Red. masses -- 1.3135 1.3001 1.8236 Frc consts -- 0.8504 0.8552 1.3074 IR Inten -- 37.4149 129.5668 4.1799 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 -0.03 0.17 0.02 2 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.06 -0.02 3 6 0.00 0.00 0.00 0.02 0.00 0.04 0.00 -0.04 -0.01 4 6 -0.01 0.00 -0.05 0.00 0.00 -0.01 0.02 0.03 -0.01 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.06 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.11 -0.12 0.05 7 1 -0.02 0.01 -0.03 0.44 -0.19 0.58 -0.06 -0.02 -0.01 8 1 0.00 0.00 0.01 0.01 0.01 -0.02 0.10 0.29 -0.05 9 1 -0.01 0.00 -0.02 0.05 -0.02 0.05 0.52 -0.12 -0.27 10 6 0.01 0.00 0.00 -0.08 0.01 -0.09 0.00 0.02 0.01 11 6 0.08 0.01 0.12 0.01 0.02 0.02 -0.01 -0.01 0.01 12 1 -0.04 -0.01 -0.03 0.02 0.00 0.00 0.48 -0.22 -0.25 13 1 -0.01 0.04 0.01 0.00 -0.01 0.00 -0.06 -0.34 0.03 14 1 -0.39 -0.08 -0.54 -0.04 0.01 -0.03 0.06 -0.02 -0.02 15 16 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 16 8 0.02 0.02 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 17 8 -0.03 -0.01 0.01 0.05 0.02 -0.02 0.00 0.00 0.00 18 1 -0.37 -0.12 -0.60 -0.04 -0.02 -0.05 -0.01 0.05 0.01 19 1 0.00 0.00 -0.04 0.32 -0.05 0.55 0.05 -0.01 -0.05 31 32 33 A A A Frequencies -- 1165.3914 1193.9155 1195.5936 Red. masses -- 1.3729 1.3349 3.9352 Frc consts -- 1.0986 1.1211 3.3142 IR Inten -- 11.5073 71.3999 163.6660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.07 0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 3 6 -0.02 0.09 0.02 0.01 -0.04 -0.01 -0.01 0.04 0.00 4 6 0.06 0.06 -0.04 0.03 0.03 -0.01 -0.03 -0.02 0.02 5 6 -0.02 -0.07 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 6 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.05 -0.01 -0.02 -0.05 0.04 0.05 -0.04 0.08 8 1 0.37 0.42 -0.18 -0.39 -0.44 0.19 0.38 0.43 -0.19 9 1 -0.28 0.04 0.14 0.23 -0.10 -0.12 -0.25 0.11 0.13 10 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 11 6 -0.01 -0.05 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 12 1 0.27 -0.15 -0.14 0.27 -0.08 -0.14 -0.21 0.05 0.10 13 1 -0.09 0.55 0.05 -0.10 0.64 0.06 0.08 -0.54 -0.05 14 1 0.17 -0.09 -0.07 0.04 -0.01 -0.01 -0.02 0.00 0.02 15 16 0.00 0.00 0.00 0.04 0.04 -0.01 0.15 0.14 -0.04 16 8 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.06 -0.19 0.01 17 8 0.01 0.00 0.00 -0.07 -0.03 0.02 -0.23 -0.09 0.08 18 1 -0.01 0.07 0.01 0.00 0.05 0.02 0.02 -0.02 0.02 19 1 -0.19 0.03 0.08 0.02 0.00 0.03 -0.03 0.03 0.13 34 35 36 A A A Frequencies -- 1269.8774 1300.6229 1325.1029 Red. masses -- 1.3372 1.1485 1.2208 Frc consts -- 1.2705 1.1447 1.2630 IR Inten -- 1.0817 25.2717 21.0791 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 0.02 0.03 -0.06 -0.02 4 6 0.07 0.06 -0.04 -0.03 -0.04 0.02 0.03 -0.03 -0.01 5 6 0.00 -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 -0.01 -0.02 -0.06 0.01 7 1 0.10 0.11 -0.02 0.35 0.48 -0.13 -0.13 -0.18 0.04 8 1 0.03 0.01 -0.02 0.16 0.15 -0.08 0.10 0.15 -0.05 9 1 0.58 -0.24 -0.30 0.09 -0.03 -0.04 -0.05 0.05 0.03 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.02 0.02 0.02 -0.01 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.01 12 1 -0.57 0.16 0.29 0.08 0.00 -0.04 -0.22 0.07 0.11 13 1 -0.02 0.04 0.01 -0.02 0.18 0.01 -0.06 0.26 0.03 14 1 0.11 -0.05 -0.04 -0.14 0.05 0.08 -0.51 0.17 0.28 15 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.09 0.00 -0.01 0.09 0.00 -0.06 0.60 -0.01 19 1 -0.07 0.00 0.02 0.55 -0.22 -0.34 -0.12 0.06 0.09 37 38 39 A A A Frequencies -- 1355.5217 1381.0102 1435.7865 Red. masses -- 1.7487 1.8877 6.4447 Frc consts -- 1.8931 2.1212 7.8277 IR Inten -- 7.4881 8.1834 28.4071 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.02 0.02 0.14 -0.01 0.03 0.19 -0.01 2 6 0.07 -0.09 -0.04 0.06 -0.01 -0.03 0.14 -0.18 -0.08 3 6 -0.03 0.07 0.02 0.03 -0.10 -0.01 -0.08 0.37 0.05 4 6 0.09 0.04 -0.05 0.06 0.07 -0.03 -0.26 -0.26 0.13 5 6 -0.09 -0.04 0.05 0.06 -0.03 -0.03 0.20 0.06 -0.10 6 6 -0.02 0.06 0.01 -0.05 -0.13 0.03 -0.06 -0.18 0.03 7 1 0.14 0.21 -0.04 0.04 0.14 -0.03 0.07 0.06 -0.01 8 1 -0.29 -0.32 0.14 -0.15 -0.07 0.07 -0.30 -0.24 0.15 9 1 -0.24 0.05 0.12 -0.44 0.18 0.22 -0.05 -0.04 0.03 10 6 -0.05 -0.03 0.02 -0.06 0.00 0.04 0.04 -0.03 -0.02 11 6 0.03 -0.07 -0.01 -0.05 0.04 0.02 0.05 0.01 -0.02 12 1 0.11 -0.09 -0.05 -0.48 0.15 0.24 0.00 0.06 0.00 13 1 0.04 -0.39 -0.03 -0.08 0.18 0.04 -0.11 0.39 0.06 14 1 -0.31 0.07 0.19 0.30 -0.06 -0.15 -0.23 0.05 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.49 -0.02 -0.01 -0.21 0.02 0.01 -0.12 -0.02 19 1 0.13 -0.09 -0.09 0.22 -0.12 -0.13 -0.23 0.11 0.10 40 41 42 A A A Frequencies -- 1620.9051 1679.8552 1688.9352 Red. masses -- 9.1958 9.7919 9.6580 Frc consts -- 14.2349 16.2802 16.2317 IR Inten -- 131.3044 41.7663 21.9590 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.06 -0.34 -0.17 0.17 0.16 0.12 -0.08 2 6 -0.19 0.00 0.09 0.29 0.09 -0.14 -0.19 -0.04 0.09 3 6 0.44 0.19 -0.20 0.37 0.07 -0.17 0.14 -0.01 -0.07 4 6 0.17 -0.32 -0.06 -0.19 0.14 0.08 -0.33 0.38 0.13 5 6 -0.15 0.12 0.07 0.17 -0.17 -0.09 -0.15 0.21 0.08 6 6 0.08 -0.13 -0.04 -0.08 0.22 0.04 0.16 -0.30 -0.08 7 1 -0.16 0.19 -0.08 -0.13 0.14 0.07 -0.03 0.04 0.02 8 1 0.10 0.03 -0.04 -0.13 0.10 0.07 0.14 0.04 -0.07 9 1 0.17 -0.11 -0.08 0.12 0.12 -0.05 -0.01 -0.10 0.00 10 6 -0.30 -0.13 0.18 -0.31 -0.08 0.15 -0.10 -0.02 0.04 11 6 -0.12 0.21 0.07 0.11 -0.14 -0.05 0.26 -0.33 -0.11 12 1 0.14 0.01 -0.06 -0.05 -0.09 0.02 -0.06 0.17 0.02 13 1 0.07 -0.07 -0.03 -0.10 0.15 0.05 0.14 -0.01 -0.07 14 1 -0.04 0.16 0.00 -0.06 -0.08 0.04 -0.06 -0.20 0.06 15 16 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 -0.01 -0.01 0.09 0.02 -0.03 0.24 0.05 -0.09 19 1 -0.11 -0.16 -0.05 -0.01 -0.17 -0.03 0.01 -0.06 -0.01 43 44 45 A A A Frequencies -- 1743.7651 2705.3653 2710.2487 Red. masses -- 9.6044 1.0933 1.0959 Frc consts -- 17.2067 4.7147 4.7430 IR Inten -- 36.1680 57.8982 44.0728 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.10 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.38 -0.04 0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 -0.02 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.26 0.32 0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.46 0.46 0.50 0.06 -0.05 -0.06 8 1 -0.04 -0.27 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 9 1 0.02 -0.18 -0.01 -0.02 -0.05 0.01 0.00 0.00 0.00 10 6 -0.03 -0.01 0.02 0.02 -0.08 -0.03 0.00 0.01 0.00 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.01 -0.06 -0.05 0.04 12 1 -0.12 -0.15 0.06 0.00 -0.01 0.00 -0.01 -0.06 0.01 13 1 -0.11 -0.23 0.05 0.01 0.00 0.00 0.01 0.00 -0.01 14 1 -0.01 -0.03 0.01 0.01 0.07 -0.02 0.08 0.62 -0.15 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.08 0.01 -0.05 0.63 0.02 -0.41 19 1 0.00 -0.02 0.00 0.19 0.51 -0.08 -0.02 -0.06 0.01 46 47 48 A A A Frequencies -- 2742.9629 2746.0301 2754.9337 Red. masses -- 1.0703 1.0697 1.0722 Frc consts -- 4.7447 4.7526 4.7946 IR Inten -- 71.1840 52.7144 69.9267 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 0.03 -0.01 -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 -0.01 0.02 7 1 -0.01 0.01 0.01 0.02 -0.02 -0.02 -0.07 0.08 0.07 8 1 0.32 -0.36 -0.17 -0.40 0.45 0.21 -0.25 0.28 0.13 9 1 0.11 0.36 -0.05 -0.11 -0.37 0.05 0.22 0.72 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 0.64 -0.08 0.16 0.62 -0.08 0.03 0.13 -0.02 13 1 -0.34 -0.06 0.17 -0.09 -0.02 0.05 0.40 0.08 -0.20 14 1 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.05 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.00 -0.02 0.04 0.00 -0.03 0.04 0.00 -0.02 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.04 -0.13 0.01 49 50 51 A A A Frequencies -- 2763.3457 2765.9095 2773.1938 Red. masses -- 1.0766 1.0550 1.0566 Frc consts -- 4.8439 4.7555 4.7875 IR Inten -- 254.2282 278.5754 39.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 2 6 0.01 0.02 0.00 0.00 -0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 7 1 0.08 -0.09 -0.08 0.18 -0.21 -0.20 -0.21 0.25 0.24 8 1 0.24 -0.26 -0.12 -0.05 0.05 0.02 0.09 -0.10 -0.05 9 1 -0.08 -0.26 0.04 0.03 0.11 -0.02 -0.05 -0.17 0.02 10 6 -0.01 -0.01 0.01 -0.03 -0.02 0.02 0.03 0.02 -0.02 11 6 -0.01 0.01 0.00 0.03 -0.04 -0.01 0.02 -0.03 -0.01 12 1 0.08 0.29 -0.04 0.01 0.04 0.00 0.03 0.12 -0.01 13 1 0.67 0.13 -0.34 0.07 0.01 -0.03 0.18 0.03 -0.09 14 1 -0.03 -0.15 0.04 0.11 0.55 -0.15 0.09 0.44 -0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.01 -0.08 -0.41 -0.05 0.26 -0.33 -0.04 0.21 19 1 0.06 0.19 -0.02 0.15 0.50 -0.06 -0.17 -0.56 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 912.491492641.055133089.96821 X 0.99982 -0.00259 -0.01881 Y 0.00271 0.99998 0.00627 Z 0.01880 -0.00632 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09492 0.03280 0.02803 Rotational constants (GHZ): 1.97782 0.68334 0.58406 1 imaginary frequencies ignored. Zero-point vibrational energy 346204.7 (Joules/Mol) 82.74491 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.12 117.64 156.02 214.36 298.35 (Kelvin) 330.78 402.49 425.16 489.62 596.77 613.87 629.75 697.79 800.42 929.87 1022.32 1092.56 1174.86 1180.27 1224.12 1292.99 1343.68 1364.70 1372.94 1384.65 1419.00 1508.26 1520.19 1587.10 1676.74 1717.78 1720.19 1827.07 1871.30 1906.53 1950.29 1986.96 2065.77 2332.12 2416.93 2430.00 2508.89 3892.41 3899.44 3946.51 3950.92 3963.73 3975.83 3979.52 3990.00 Zero-point correction= 0.131862 (Hartree/Particle) Thermal correction to Energy= 0.142263 Thermal correction to Enthalpy= 0.143207 Thermal correction to Gibbs Free Energy= 0.095320 Sum of electronic and zero-point Energies= 0.127905 Sum of electronic and thermal Energies= 0.138305 Sum of electronic and thermal Enthalpies= 0.139249 Sum of electronic and thermal Free Energies= 0.091362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.271 38.428 100.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.389 Vibrational 87.494 32.467 29.133 Vibration 1 0.596 1.976 4.655 Vibration 2 0.600 1.962 3.848 Vibration 3 0.606 1.942 3.297 Vibration 4 0.618 1.904 2.685 Vibration 5 0.641 1.829 2.067 Vibration 6 0.652 1.795 1.880 Vibration 7 0.680 1.711 1.535 Vibration 8 0.690 1.682 1.442 Vibration 9 0.720 1.595 1.211 Vibration 10 0.778 1.438 0.910 Vibration 11 0.788 1.412 0.870 Vibration 12 0.798 1.388 0.834 Vibration 13 0.841 1.283 0.697 Vibration 14 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.143253D-43 -43.843897 -100.954304 Total V=0 0.643379D+17 16.808467 38.702926 Vib (Bot) 0.171302D-57 -57.766238 -133.011679 Vib (Bot) 1 0.380583D+01 0.580449 1.336534 Vib (Bot) 2 0.251797D+01 0.401051 0.923453 Vib (Bot) 3 0.188931D+01 0.276303 0.636211 Vib (Bot) 4 0.136138D+01 0.133979 0.308499 Vib (Bot) 5 0.958815D+00 -0.018265 -0.042057 Vib (Bot) 6 0.856733D+00 -0.067155 -0.154629 Vib (Bot) 7 0.687372D+00 -0.162808 -0.374879 Vib (Bot) 8 0.645189D+00 -0.190313 -0.438212 Vib (Bot) 9 0.545543D+00 -0.263171 -0.605973 Vib (Bot) 10 0.425018D+00 -0.371592 -0.855623 Vib (Bot) 11 0.409435D+00 -0.387815 -0.892977 Vib (Bot) 12 0.395673D+00 -0.402663 -0.927166 Vib (Bot) 13 0.343370D+00 -0.464238 -1.068947 Vib (Bot) 14 0.280374D+00 -0.552262 -1.271631 Vib (V=0) 0.769354D+03 2.886126 6.645552 Vib (V=0) 1 0.433853D+01 0.637343 1.467536 Vib (V=0) 2 0.306713D+01 0.486733 1.120743 Vib (V=0) 3 0.245435D+01 0.389937 0.897862 Vib (V=0) 4 0.195029D+01 0.290100 0.667981 Vib (V=0) 5 0.158135D+01 0.199029 0.458281 Vib (V=0) 6 0.149196D+01 0.173758 0.400093 Vib (V=0) 7 0.134999D+01 0.130330 0.300096 Vib (V=0) 8 0.131625D+01 0.119339 0.274789 Vib (V=0) 9 0.124001D+01 0.093426 0.215121 Vib (V=0) 10 0.115623D+01 0.063045 0.145167 Vib (V=0) 11 0.114625D+01 0.059279 0.136495 Vib (V=0) 12 0.113762D+01 0.055997 0.128937 Vib (V=0) 13 0.110655D+01 0.043971 0.101247 Vib (V=0) 14 0.107324D+01 0.030699 0.070687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.976847D+06 5.989827 13.792085 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013242 -0.000005058 0.000004073 2 6 0.000009691 -0.000002308 -0.000003577 3 6 -0.000002838 -0.000001979 -0.000006550 4 6 0.000008506 0.000003271 -0.000000201 5 6 -0.000015043 0.000002064 0.000006714 6 6 0.000005069 -0.000002589 0.000000241 7 1 -0.000003973 0.000010039 0.000006544 8 1 0.000001297 0.000001733 0.000003450 9 1 -0.000000472 0.000005763 -0.000002391 10 6 0.005171173 -0.003532556 0.007147521 11 6 0.001587321 0.000684832 0.001836740 12 1 -0.000002831 0.000001301 -0.000005907 13 1 0.000000256 -0.000002971 -0.000001093 14 1 -0.000012478 -0.000008661 -0.000007258 15 16 -0.005182479 0.003506262 -0.007149430 16 8 -0.001561109 -0.000661706 -0.001838079 17 8 0.000025777 0.000006107 -0.000002069 18 1 -0.000005116 -0.000008183 0.000014830 19 1 -0.000009510 0.000004640 -0.000003558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149430 RMS 0.001841012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008923344 RMS 0.000954601 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 --- 0.00205 0.00480 0.00806 0.01037 0.01460 Eigenvalues --- 0.01559 0.01784 0.01955 0.02146 0.02261 Eigenvalues --- 0.02313 0.02852 0.02986 0.03069 0.03585 Eigenvalues --- 0.03676 0.04193 0.04770 0.05076 0.05564 Eigenvalues --- 0.06375 0.06725 0.10308 0.10507 0.10937 Eigenvalues --- 0.11095 0.11150 0.14092 0.14734 0.14899 Eigenvalues --- 0.16475 0.25847 0.26028 0.26116 0.26221 Eigenvalues --- 0.27266 0.27586 0.27779 0.27998 0.32052 Eigenvalues --- 0.37371 0.39184 0.42178 0.45938 0.51296 Eigenvalues --- 0.63418 0.64865 0.66506 0.713811000.00000 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= 61.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064117 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 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 2.55456 -0.00002 0.00000 -0.00002 -0.00002 2.55454 R2 2.74396 -0.00001 0.00000 0.00000 0.00000 2.74396 R3 2.06027 0.00000 0.00000 0.00000 0.00000 2.06027 R4 2.76679 0.00000 0.00000 -0.00002 -0.00002 2.76678 R5 2.05927 -0.00001 0.00000 -0.00002 -0.00002 2.05925 R6 2.77830 0.00017 0.00000 0.00002 0.00002 2.77832 R7 2.58141 -0.00001 0.00000 0.00000 0.00000 2.58140 R8 2.76938 -0.00001 0.00000 -0.00005 -0.00005 2.76933 R9 2.56424 0.00017 0.00000 0.00001 0.00001 2.56425 R10 2.55284 0.00000 0.00000 0.00002 0.00002 2.55285 R11 2.06136 0.00000 0.00000 0.00000 0.00000 2.06136 R12 2.05630 0.00000 0.00000 0.00000 0.00000 2.05630 R13 2.05509 0.00001 0.00000 0.00006 0.00006 2.05515 R14 4.34637 0.00892 0.00000 0.00000 0.00000 4.34637 R15 2.05011 0.00000 0.00000 -0.00003 -0.00003 2.05009 R16 2.04659 -0.00001 0.00000 -0.00006 -0.00006 2.04653 R17 4.32747 0.00294 0.00000 0.00000 0.00000 4.32747 R18 2.04619 0.00001 0.00000 0.00007 0.00007 2.04625 R19 2.72443 -0.00009 0.00000 0.00000 0.00000 2.72443 R20 2.69706 -0.00003 0.00000 -0.00007 -0.00007 2.69699 A1 2.10941 0.00001 0.00000 0.00002 0.00002 2.10943 A2 2.12312 0.00000 0.00000 0.00001 0.00001 2.12313 A3 2.05066 -0.00001 0.00000 -0.00003 -0.00003 2.05063 A4 2.12505 0.00001 0.00000 -0.00003 -0.00003 2.12502 A5 2.11858 -0.00001 0.00000 0.00003 0.00003 2.11861 A6 2.03940 -0.00001 0.00000 0.00000 0.00000 2.03940 A7 2.04974 -0.00002 0.00000 0.00002 0.00002 2.04976 A8 2.10122 0.00002 0.00000 0.00007 0.00007 2.10128 A9 2.12741 0.00001 0.00000 -0.00009 -0.00009 2.12732 A10 2.05508 -0.00004 0.00000 0.00001 0.00001 2.05509 A11 2.12295 0.00024 0.00000 -0.00007 -0.00007 2.12288 A12 2.10098 -0.00020 0.00000 0.00006 0.00006 2.10103 A13 2.12695 0.00002 0.00000 -0.00002 -0.00002 2.12693 A14 2.03693 -0.00001 0.00000 0.00001 0.00001 2.03694 A15 2.11930 -0.00001 0.00000 0.00001 0.00001 2.11931 A16 2.09988 0.00001 0.00000 0.00001 0.00001 2.09989 A17 2.05471 -0.00001 0.00000 -0.00003 -0.00003 2.05468 A18 2.12859 0.00000 0.00000 0.00002 0.00002 2.12862 A19 2.14369 -0.00003 0.00000 -0.00009 -0.00009 2.14359 A20 1.73534 -0.00032 0.00000 -0.00011 -0.00011 1.73524 A21 2.12875 0.00008 0.00000 0.00014 0.00014 2.12890 A22 1.52499 -0.00006 0.00000 -0.00004 -0.00004 1.52495 A23 1.94921 -0.00001 0.00000 0.00001 0.00001 1.94922 A24 1.77137 0.00030 0.00000 -0.00003 -0.00003 1.77133 A25 2.13928 0.00002 0.00000 0.00016 0.00016 2.13945 A26 1.63528 0.00058 0.00000 -0.00014 -0.00014 1.63514 A27 2.17510 -0.00003 0.00000 -0.00019 -0.00019 2.17491 A28 1.84567 -0.00062 0.00000 -0.00075 -0.00075 1.84492 A29 1.96791 0.00000 0.00000 0.00003 0.00003 1.96795 A30 1.26823 0.00012 0.00000 0.00076 0.00076 1.26899 A31 1.70065 -0.00091 0.00000 -0.00001 -0.00001 1.70064 A32 1.74362 0.00034 0.00000 -0.00020 -0.00020 1.74342 A33 2.25861 0.00018 0.00000 0.00019 0.00019 2.25880 A34 2.09613 0.00037 0.00000 -0.00008 -0.00008 2.09605 D1 -0.01694 0.00002 0.00000 -0.00025 -0.00025 -0.01719 D2 -3.13905 0.00009 0.00000 -0.00025 -0.00025 -3.13931 D3 3.12409 -0.00004 0.00000 -0.00020 -0.00020 3.12389 D4 0.00198 0.00004 0.00000 -0.00020 -0.00020 0.00177 D5 -0.00182 -0.00006 0.00000 0.00032 0.00032 -0.00151 D6 3.14137 -0.00004 0.00000 0.00041 0.00041 -3.14141 D7 3.14031 -0.00001 0.00000 0.00027 0.00027 3.14058 D8 0.00032 0.00002 0.00000 0.00036 0.00036 0.00068 D9 0.02559 0.00011 0.00000 -0.00032 -0.00032 0.02527 D10 3.06380 0.00019 0.00000 -0.00036 -0.00036 3.06344 D11 -3.13464 0.00003 0.00000 -0.00032 -0.00032 -3.13496 D12 -0.09643 0.00011 0.00000 -0.00036 -0.00036 -0.09679 D13 -0.01612 -0.00018 0.00000 0.00081 0.00081 -0.01531 D14 3.02769 -0.00015 0.00000 0.00075 0.00075 3.02844 D15 -3.05267 -0.00026 0.00000 0.00084 0.00084 -3.05183 D16 -0.00885 -0.00024 0.00000 0.00078 0.00078 -0.00807 D17 2.81224 -0.00006 0.00000 -0.00004 -0.00004 2.81220 D18 -1.84826 -0.00035 0.00000 -0.00018 -0.00018 -1.84843 D19 0.07126 -0.00017 0.00000 -0.00024 -0.00024 0.07102 D20 -0.43744 0.00002 0.00000 -0.00008 -0.00008 -0.43752 D21 1.18525 -0.00027 0.00000 -0.00021 -0.00021 1.18504 D22 3.10476 -0.00009 0.00000 -0.00027 -0.00027 3.10449 D23 -0.00141 0.00014 0.00000 -0.00078 -0.00078 -0.00219 D24 -3.13867 0.00007 0.00000 -0.00080 -0.00080 -3.13946 D25 -3.04651 0.00009 0.00000 -0.00072 -0.00072 -3.04722 D26 0.09942 0.00002 0.00000 -0.00074 -0.00074 0.09868 D27 -2.96156 -0.00028 0.00000 0.00040 0.00040 -2.96116 D28 -1.01820 -0.00063 0.00000 -0.00057 -0.00057 -1.01877 D29 0.22869 -0.00006 0.00000 0.00029 0.00029 0.22898 D30 0.07972 -0.00025 0.00000 0.00034 0.00034 0.08006 D31 2.02307 -0.00059 0.00000 -0.00063 -0.00063 2.02244 D32 -3.01322 -0.00002 0.00000 0.00023 0.00023 -3.01299 D33 0.01090 -0.00002 0.00000 0.00022 0.00022 0.01112 D34 -3.13236 -0.00005 0.00000 0.00012 0.00012 -3.13224 D35 -3.13523 0.00006 0.00000 0.00024 0.00024 -3.13499 D36 0.00469 0.00003 0.00000 0.00015 0.00015 0.00484 D37 -0.94995 0.00005 0.00000 -0.00060 -0.00060 -0.95056 D38 3.02456 0.00006 0.00000 -0.00074 -0.00074 3.02383 D39 1.19420 -0.00001 0.00000 -0.00071 -0.00071 1.19348 D40 -1.11447 0.00001 0.00000 -0.00084 -0.00084 -1.11532 D41 -3.14125 -0.00002 0.00000 -0.00071 -0.00071 3.14123 D42 0.83327 -0.00001 0.00000 -0.00084 -0.00084 0.83243 D43 0.90811 -0.00024 0.00000 -0.00035 -0.00035 0.90776 D44 3.09608 -0.00017 0.00000 -0.00044 -0.00044 3.09564 D45 -1.27689 0.00000 0.00000 -0.00009 -0.00009 -1.27698 D46 0.01685 0.00005 0.00000 0.00064 0.00064 0.01749 D47 1.92581 -0.00024 0.00000 0.00044 0.00044 1.92625 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002586 0.001800 NO RMS Displacement 0.000641 0.001200 YES Predicted change in Energy=-4.488107D-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,2.8873995611,-0.9599600131,-0.4270099694|C,1. 7056457811,-1.4752731438,-0.0204221979|C,0.6499593277,-0.6314358985,0. 5427150809|C,0.9077595025,0.8138303557,0.6218755137|C,2.2072462766,1.3 018440303,0.1519253302|C,3.1481125009,0.4657482396,-0.3386371128|H,-1. 2648958866,-0.6803378948,1.5377823913|H,3.6783473076,-1.5921639951,-0. 8311864087|H,1.5017666736,-2.5440511022,-0.0807005433|C,-0.5662727345, -1.1660374367,0.8605161982|C,-0.0558277284,1.6887190964,1.005729785|H, 2.3815533189,2.3764317334,0.2210040049|H,4.1166583682,0.8254128007,-0. 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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 16:15:14 2018.