Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6540. 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 10-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo _extra_new_minimisation_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.71632 0.46261 -0.22104 C 3.24255 0.46261 -0.22104 C 2.37205 2.87074 -0.22104 C 1.19858 1.89485 -0.22026 C 3.72693 1.23351 -1.46412 H 3.37644 0.69406 -2.38071 C 3.2368 2.58753 -1.46448 H 2.6215 2.77686 -2.38075 H 1.99096 3.92499 -0.22101 H 3.62363 -0.59164 -0.22104 S 3.22398 2.627 1.0216 O 3.50242 3.6272 2.06169 O 3.74117 1.19455 1.02193 C 0.42604 2.11565 0.87702 H 0.41199 3.16237 1.09856 H -0.57107 1.77832 0.68494 C 1.26626 -0.19765 0.86707 H 0.1973 -0.23819 0.84284 H 1.66094 -1.1922 0.86934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,17) 1.35 estimate D2E/DX2 ! ! R4 R(2,5) 1.5408 estimate D2E/DX2 ! ! R5 R(2,10) 1.121 estimate D2E/DX2 ! ! R6 R(2,13) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.5408 estimate D2E/DX2 ! ! R9 R(3,9) 1.121 estimate D2E/DX2 ! ! R10 R(3,11) 1.5262 estimate D2E/DX2 ! ! R11 R(4,14) 1.36 estimate D2E/DX2 ! ! R12 R(5,6) 1.1198 estimate D2E/DX2 ! ! R13 R(5,7) 1.44 estimate D2E/DX2 ! ! R14 R(7,8) 1.1198 estimate D2E/DX2 ! ! R15 R(11,12) 1.4696 estimate D2E/DX2 ! ! R16 R(11,13) 1.523 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,17) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,5) 108.3224 estimate D2E/DX2 ! ! A5 A(1,2,10) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,13) 109.0686 estimate D2E/DX2 ! ! A7 A(5,2,10) 111.325 estimate D2E/DX2 ! ! A8 A(5,2,13) 108.324 estimate D2E/DX2 ! ! A9 A(10,2,13) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,7) 108.3243 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,11) 109.0651 estimate D2E/DX2 ! ! A13 A(7,3,9) 111.3257 estimate D2E/DX2 ! ! A14 A(7,3,11) 108.3259 estimate D2E/DX2 ! ! A15 A(9,3,11) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,14) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,14) 109.4724 estimate D2E/DX2 ! ! A19 A(2,5,6) 108.7192 estimate D2E/DX2 ! ! A20 A(2,5,7) 111.3243 estimate D2E/DX2 ! ! A21 A(6,5,7) 110.2569 estimate D2E/DX2 ! ! A22 A(3,7,5) 111.3246 estimate D2E/DX2 ! ! A23 A(3,7,8) 108.7147 estimate D2E/DX2 ! ! A24 A(5,7,8) 110.2551 estimate D2E/DX2 ! ! A25 A(3,11,12) 124.9807 estimate D2E/DX2 ! ! A26 A(3,11,13) 109.8738 estimate D2E/DX2 ! ! A27 A(12,11,13) 125.1456 estimate D2E/DX2 ! ! A28 A(2,13,11) 109.8743 estimate D2E/DX2 ! ! A29 A(4,14,15) 109.4712 estimate D2E/DX2 ! ! A30 A(4,14,16) 109.4712 estimate D2E/DX2 ! ! A31 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A32 A(1,17,18) 109.4712 estimate D2E/DX2 ! ! A33 A(1,17,19) 109.4712 estimate D2E/DX2 ! ! A34 A(18,17,19) 109.4713 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -58.2258 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 59.4764 estimate D2E/DX2 ! ! D4 D(17,1,2,5) -179.4437 estimate D2E/DX2 ! ! D5 D(17,1,2,10) 58.7508 estimate D2E/DX2 ! ! D6 D(17,1,2,13) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,14) -120.693 estimate D2E/DX2 ! ! D9 D(17,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(17,1,4,14) 0.0547 estimate D2E/DX2 ! ! D11 D(2,1,17,18) -177.3168 estimate D2E/DX2 ! ! D12 D(2,1,17,19) -57.3168 estimate D2E/DX2 ! ! D13 D(4,1,17,18) 61.6961 estimate D2E/DX2 ! ! D14 D(4,1,17,19) -178.3039 estimate D2E/DX2 ! ! D15 D(1,2,5,6) -62.5911 estimate D2E/DX2 ! ! D16 D(1,2,5,7) 59.0579 estimate D2E/DX2 ! ! D17 D(10,2,5,6) 58.319 estimate D2E/DX2 ! ! D18 D(10,2,5,7) 179.968 estimate D2E/DX2 ! ! D19 D(13,2,5,6) 179.2316 estimate D2E/DX2 ! ! D20 D(13,2,5,7) -59.1194 estimate D2E/DX2 ! ! D21 D(1,2,13,11) -59.5342 estimate D2E/DX2 ! ! D22 D(5,2,13,11) 58.1671 estimate D2E/DX2 ! ! D23 D(10,2,13,11) 179.9743 estimate D2E/DX2 ! ! D24 D(7,3,4,1) 58.1623 estimate D2E/DX2 ! ! D25 D(7,3,4,14) 179.3792 estimate D2E/DX2 ! ! D26 D(9,3,4,1) 179.9705 estimate D2E/DX2 ! ! D27 D(9,3,4,14) -58.8127 estimate D2E/DX2 ! ! D28 D(11,3,4,1) -59.5413 estimate D2E/DX2 ! ! D29 D(11,3,4,14) 61.6755 estimate D2E/DX2 ! ! D30 D(4,3,7,5) -59.1195 estimate D2E/DX2 ! ! D31 D(4,3,7,8) 62.5245 estimate D2E/DX2 ! ! D32 D(9,3,7,5) 179.9675 estimate D2E/DX2 ! ! D33 D(9,3,7,8) -58.3885 estimate D2E/DX2 ! ! D34 D(11,3,7,5) 59.0558 estimate D2E/DX2 ! ! D35 D(11,3,7,8) -179.3002 estimate D2E/DX2 ! ! D36 D(4,3,11,12) -120.5165 estimate D2E/DX2 ! ! D37 D(4,3,11,13) 59.4837 estimate D2E/DX2 ! ! D38 D(7,3,11,12) 121.7808 estimate D2E/DX2 ! ! D39 D(7,3,11,13) -58.219 estimate D2E/DX2 ! ! D40 D(9,3,11,12) -0.0272 estimate D2E/DX2 ! ! D41 D(9,3,11,13) 179.973 estimate D2E/DX2 ! ! D42 D(1,4,14,15) 156.1776 estimate D2E/DX2 ! ! D43 D(1,4,14,16) -83.8224 estimate D2E/DX2 ! ! D44 D(3,4,14,15) 35.1922 estimate D2E/DX2 ! ! D45 D(3,4,14,16) 155.1922 estimate D2E/DX2 ! ! D46 D(2,5,7,3) 0.0517 estimate D2E/DX2 ! ! D47 D(2,5,7,8) -120.692 estimate D2E/DX2 ! ! D48 D(6,5,7,3) 120.8021 estimate D2E/DX2 ! ! D49 D(6,5,7,8) 0.0584 estimate D2E/DX2 ! ! D50 D(3,11,13,2) 0.0447 estimate D2E/DX2 ! ! D51 D(12,11,13,2) -179.9551 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.716321 0.462609 -0.221044 2 6 0 3.242554 0.462609 -0.221044 3 6 0 2.372048 2.870740 -0.221044 4 6 0 1.198583 1.894851 -0.220263 5 6 0 3.726935 1.233510 -1.464118 6 1 0 3.376438 0.694057 -2.380705 7 6 0 3.236803 2.587530 -1.464480 8 1 0 2.621499 2.776856 -2.380752 9 1 0 1.990960 3.924995 -0.221012 10 1 0 3.623630 -0.591642 -0.221042 11 16 0 3.223979 2.626996 1.021604 12 8 0 3.502422 3.627203 2.061690 13 8 0 3.741170 1.194554 1.021931 14 6 0 0.426039 2.115654 0.877016 15 1 0 0.411990 3.162373 1.098559 16 1 0 -0.571066 1.778325 0.684943 17 6 0 1.266259 -0.197654 0.867073 18 1 0 0.197302 -0.238192 0.842844 19 1 0 1.660939 -1.192200 0.869342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 C 2.486381 1.540827 2.462006 2.894324 0.000000 6 H 2.733806 2.176150 3.226590 3.294309 1.119817 7 C 2.893664 2.462003 1.540825 2.486407 1.440000 8 H 3.292328 3.225800 2.176092 2.733191 2.108109 9 H 3.473261 3.681658 1.121018 2.179300 3.435551 10 H 2.179283 1.121010 3.681650 3.473255 2.210677 11 S 2.915781 2.495815 1.526228 2.486061 2.893714 12 O 4.291351 3.910635 2.657227 3.676415 4.267493 13 O 2.486110 1.526220 2.495813 2.915169 2.486395 14 C 2.367092 3.445439 2.358568 1.360000 4.141860 15 H 3.275875 4.128216 2.380804 1.991138 4.612666 16 H 2.789993 4.134684 3.267430 1.991138 4.836124 17 C 1.350000 2.350678 3.438285 2.359121 3.679349 18 H 1.982523 3.300991 3.940411 2.585079 4.466127 19 H 1.982523 2.535515 4.266391 3.306190 3.949360 6 7 8 9 10 6 H 0.000000 7 C 2.108129 0.000000 8 H 2.215397 1.119820 0.000000 9 H 4.125867 2.210689 2.525921 0.000000 10 H 2.525524 3.435536 4.124972 4.802668 0.000000 11 S 3.916019 2.486430 3.458535 2.179273 3.473258 12 O 5.324856 3.685830 4.608080 2.753893 4.798355 13 O 3.458534 2.894306 3.916069 3.473248 2.179287 14 C 4.619366 3.688586 3.983753 2.632177 4.331256 15 H 5.194787 3.857353 4.139583 2.194539 5.113571 16 H 5.114354 4.446875 4.537402 3.463080 4.902349 17 C 3.974426 4.132364 4.607900 4.324968 2.626103 18 H 4.622474 4.748370 5.035754 4.656299 3.605067 19 H 4.130824 4.713431 5.219117 5.242467 2.324169 11 12 13 14 15 11 S 0.000000 12 O 1.469600 0.000000 13 O 1.522950 2.656291 0.000000 14 C 2.847955 3.626619 3.443765 0.000000 15 H 2.863535 3.270238 3.868026 1.070000 0.000000 16 H 3.903325 4.680500 4.364599 1.070000 1.747303 17 C 3.440231 4.588798 2.843837 2.461191 3.474643 18 H 4.171574 5.229788 3.826726 2.365181 3.416918 19 H 4.129471 5.295224 3.169737 3.530855 4.535937 16 17 18 19 16 H 0.000000 17 C 2.704334 0.000000 18 H 2.163715 1.070000 0.000000 19 H 3.720197 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678772 -0.070116 -0.035732 2 6 0 -0.936535 1.055351 -0.751130 3 6 0 0.562442 0.035849 1.057339 4 6 0 -0.786976 -0.676982 1.039341 5 6 0 -0.527308 2.108356 0.296660 6 1 0 -1.454091 2.536665 0.756676 7 6 0 0.315066 1.534861 1.314063 8 1 0 -0.158628 1.653423 2.321810 9 1 0 1.218695 -0.410492 1.849041 10 1 0 -1.592779 1.501661 -1.542847 11 16 0 1.223749 -0.114114 -0.309978 12 8 0 2.527178 -0.748937 -0.550386 13 8 0 0.331920 0.491653 -1.385648 14 6 0 -0.596508 -2.002189 0.800282 15 1 0 0.310941 -2.322218 1.268276 16 1 0 -1.418950 -2.558388 1.199198 17 6 0 -2.038053 -1.013355 -0.932235 18 1 0 -2.598878 -1.779345 -0.438643 19 1 0 -2.639215 -0.567864 -1.697115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5283603 1.2106994 1.0322711 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.172420113972 -0.132499346938 -0.067523005237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.769794542419 1.994325189234 -1.419429644489 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.062861292725 0.067744072234 1.998080294195 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.487168616088 -1.279311254507 1.964070443185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.996468158583 3.984214970698 0.560605973476 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 -2.747833840249 4.793601231608 1.429910097658 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 0.595389137802 2.900467381266 2.483219200168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.299764015596 3.124516229266 4.387585276165 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.303000112768 -0.775718325045 3.494181440249 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.009915525496 2.837727467160 -2.915558485803 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 2.312550468230 -0.215643867629 -0.585774455117 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 4.775674945958 -1.415285472780 -1.040079266503 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 0.627238597109 0.929089432719 -2.618495357395 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -1.127237518950 -3.783589170058 1.512314670320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 0.587592621080 -4.388356538116 2.396693653167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -2.681425956801 -4.834652836611 2.266155230776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -3.851362565431 -1.914962546508 -1.761668168716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -4.911168557632 -3.362475658407 -0.828914588592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -4.987394164810 -1.073107139831 -3.207082927972 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 359.6774913525 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) = 0.345835391564 A.U. after 26 cycles NFock= 25 Conv=0.51D-08 -V/T= 1.0100 ********************************************************************** 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 -- -1.21146 -1.09403 -1.07151 -1.03179 -1.00297 Alpha occ. eigenvalues -- -0.90859 -0.85797 -0.79313 -0.77414 -0.68357 Alpha occ. eigenvalues -- -0.66106 -0.61559 -0.61398 -0.59037 -0.54674 Alpha occ. eigenvalues -- -0.52646 -0.52261 -0.51338 -0.49977 -0.48402 Alpha occ. eigenvalues -- -0.47021 -0.45945 -0.44584 -0.43721 -0.40533 Alpha occ. eigenvalues -- -0.39611 -0.36940 -0.36134 -0.24514 Alpha virt. eigenvalues -- -0.03217 -0.02734 -0.01686 -0.00211 0.05155 Alpha virt. eigenvalues -- 0.09327 0.09754 0.11167 0.12201 0.12552 Alpha virt. eigenvalues -- 0.12755 0.14346 0.16710 0.16784 0.17870 Alpha virt. eigenvalues -- 0.18086 0.18727 0.19384 0.19503 0.20016 Alpha virt. eigenvalues -- 0.20161 0.21577 0.22566 0.29888 0.32509 Alpha virt. eigenvalues -- 0.33627 0.33817 0.35761 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21146 -1.09403 -1.07151 -1.03179 -1.00297 1 1 C 1S 0.25108 -0.35080 -0.10273 -0.23295 -0.23085 2 1PX 0.10236 -0.02125 0.01478 0.06059 0.02247 3 1PY -0.01712 0.06880 0.11285 0.12552 -0.08951 4 1PZ -0.00352 0.06010 -0.03942 0.11995 0.12531 5 2 C 1S 0.23137 -0.19131 0.19316 -0.02211 -0.30986 6 1PX 0.06572 0.06455 0.13407 0.01837 0.09919 7 1PY -0.07180 0.05429 -0.01016 0.11509 -0.03600 8 1PZ 0.06374 -0.02676 -0.03562 0.09348 -0.09066 9 3 C 1S 0.40571 0.10752 -0.14107 0.31954 0.06979 10 1PX -0.03957 0.12650 0.00088 -0.03479 -0.03110 11 1PY -0.00644 0.00132 0.10627 0.08667 -0.13590 12 1PZ -0.12443 -0.06739 -0.02706 0.03936 0.00036 13 4 C 1S 0.31704 -0.20463 -0.27294 0.03637 0.23463 14 1PX 0.07866 0.07574 -0.02649 0.12532 0.08357 15 1PY 0.02614 0.03060 0.10596 0.08467 -0.17428 16 1PZ -0.08722 0.07699 0.02742 0.06919 0.02613 17 5 C 1S 0.15943 -0.07213 0.11807 0.25034 -0.32200 18 1PX 0.02086 0.03118 0.01044 0.03676 0.03219 19 1PY -0.09671 0.03110 -0.04588 -0.06535 0.08207 20 1PZ 0.00532 0.01412 -0.02781 0.08669 -0.01778 21 6 H 1S 0.04986 -0.03709 0.03526 0.10141 -0.14755 22 7 C 1S 0.20089 0.00034 0.04498 0.35299 -0.20470 23 1PX -0.02495 0.04234 -0.02486 -0.06065 0.08289 24 1PY -0.09008 -0.02350 0.02973 -0.06293 -0.03908 25 1PZ -0.06912 0.00028 -0.04177 -0.04429 0.05917 26 8 H 1S 0.06441 -0.00908 0.00708 0.14814 -0.08508 27 9 H 1S 0.12874 0.05762 -0.09438 0.12382 0.04683 28 10 H 1S 0.05675 -0.08314 0.05914 -0.02947 -0.14189 29 11 S 1S 0.44868 0.46355 -0.02962 -0.13065 -0.01229 30 1PX -0.14981 0.17305 -0.22067 -0.10254 -0.19060 31 1PY 0.04509 -0.06115 0.17936 0.05855 0.04940 32 1PZ 0.07662 -0.01189 -0.17754 0.22063 -0.02818 33 1D 0 0.01433 -0.00592 0.01208 0.02320 0.02816 34 1D+1 -0.00827 -0.00833 0.04607 -0.02537 0.01993 35 1D-1 -0.00742 -0.00143 -0.02103 0.01520 -0.02182 36 1D+2 0.02551 0.03534 -0.00998 -0.02374 -0.01319 37 1D-2 -0.03133 -0.05215 -0.00298 0.03207 0.01942 38 12 O 1S 0.06478 0.45724 -0.29628 -0.31077 -0.31953 39 1PX -0.07809 -0.19908 0.09081 0.10327 0.07152 40 1PY 0.03319 0.09953 -0.03173 -0.04758 -0.04393 41 1PZ 0.02429 0.04640 -0.04983 0.00881 -0.02350 42 13 O 1S 0.30080 0.09929 0.61849 -0.33438 0.27032 43 1PX -0.00174 0.12524 -0.02175 -0.02396 0.07407 44 1PY -0.03199 -0.04889 0.01043 0.05081 -0.04975 45 1PZ 0.16632 0.04686 0.13359 -0.03096 0.02214 46 14 C 1S 0.17962 -0.15288 -0.28284 -0.05169 0.34466 47 1PX 0.00933 0.05159 0.00933 0.05285 0.01354 48 1PY 0.10441 -0.06419 -0.09355 -0.00030 0.08088 49 1PZ 0.00319 0.00017 -0.03563 0.02439 0.06821 50 15 H 1S 0.08070 -0.03570 -0.12651 0.00649 0.16692 51 16 H 1S 0.05765 -0.07622 -0.11799 -0.04371 0.14199 52 17 C 1S 0.13289 -0.29927 -0.12593 -0.34357 -0.19186 53 1PX 0.03899 -0.01888 -0.00054 0.00675 0.01596 54 1PY 0.04588 -0.07936 0.00279 -0.06858 -0.09564 55 1PZ 0.05443 -0.08753 -0.05951 -0.06960 -0.00639 56 18 H 1S 0.05266 -0.12875 -0.07775 -0.15254 -0.05072 57 19 H 1S 0.04471 -0.11995 -0.03509 -0.14896 -0.11245 6 7 8 9 10 O O O O O Eigenvalues -- -0.90859 -0.85797 -0.79313 -0.77414 -0.68357 1 1 C 1S -0.07785 -0.07547 0.28594 0.06064 0.20711 2 1PX 0.09428 -0.13411 0.16864 0.01062 0.04128 3 1PY 0.10474 -0.21332 -0.03696 -0.00210 0.09590 4 1PZ 0.10802 0.02933 0.24211 0.06694 -0.09343 5 2 C 1S 0.22713 -0.41504 -0.17433 -0.07146 0.07707 6 1PX 0.04539 0.07455 -0.01157 -0.07247 -0.08944 7 1PY 0.11127 0.03019 -0.15243 0.10073 -0.22676 8 1PZ 0.03655 0.04474 0.12655 0.22188 -0.01029 9 3 C 1S -0.29024 -0.08886 -0.05371 -0.22723 -0.11242 10 1PX -0.12597 -0.02532 -0.24933 0.05925 0.14554 11 1PY -0.02784 0.17451 0.02367 -0.05253 0.30280 12 1PZ 0.06045 0.08085 0.01858 -0.29808 -0.05020 13 4 C 1S 0.17195 -0.03452 0.33425 -0.04540 -0.21524 14 1PX -0.04565 -0.07774 -0.12560 -0.11404 -0.18423 15 1PY -0.17142 -0.06589 0.23646 -0.05517 -0.05711 16 1PZ 0.01835 0.02723 -0.12517 -0.10459 -0.06124 17 5 C 1S 0.32305 0.17930 -0.13104 0.24386 -0.27863 18 1PX -0.05746 0.12134 0.02281 -0.07717 0.16985 19 1PY -0.03622 0.04334 -0.01206 0.02315 -0.09947 20 1PZ -0.01166 0.26275 0.08686 -0.01175 0.06086 21 6 H 1S 0.16196 0.09568 -0.05595 0.14943 -0.22976 22 7 C 1S 0.03107 0.43049 0.02200 -0.19467 0.26322 23 1PX -0.12375 -0.10119 -0.04741 -0.05566 0.08752 24 1PY 0.13744 0.08962 -0.02414 0.14653 -0.05781 25 1PZ -0.04397 0.02000 0.04801 -0.16614 0.09298 26 8 H 1S 0.02995 0.23480 0.04227 -0.15570 0.15034 27 9 H 1S -0.12578 -0.04876 -0.10649 -0.19445 -0.08798 28 10 H 1S 0.09379 -0.21289 -0.16625 -0.07639 0.01081 29 11 S 1S -0.16595 -0.03083 -0.09340 0.35332 0.09431 30 1PX 0.12599 0.03106 -0.00612 -0.10257 0.02742 31 1PY -0.06134 0.06308 -0.02158 0.04695 0.08429 32 1PZ -0.17902 -0.15536 -0.14183 -0.05827 -0.00194 33 1D 0 -0.04089 0.00318 -0.01526 0.01581 -0.00728 34 1D+1 0.01009 0.02557 0.00667 0.01331 0.01113 35 1D-1 -0.00419 -0.00670 -0.00396 -0.01521 0.01998 36 1D+2 0.01029 -0.00458 0.01164 -0.00249 0.00092 37 1D-2 -0.01656 -0.00923 -0.00646 0.00020 -0.00923 38 12 O 1S 0.31350 0.03925 0.13508 -0.33101 -0.06985 39 1PX -0.01904 0.00621 0.01671 -0.10434 -0.03134 40 1PY 0.00718 0.01540 -0.01266 0.05022 0.05427 41 1PZ -0.02628 -0.03443 -0.04587 -0.00627 0.00735 42 13 O 1S 0.13526 0.15413 0.02743 -0.28180 -0.11488 43 1PX -0.06822 0.20626 0.08400 0.29791 -0.02649 44 1PY 0.06216 -0.07009 -0.09233 -0.15662 -0.04035 45 1PZ -0.02656 -0.03594 -0.00799 0.16248 0.08790 46 14 C 1S 0.35837 0.08220 -0.27982 0.04137 0.21422 47 1PX -0.02385 -0.07033 -0.06072 -0.04403 -0.08115 48 1PY 0.02838 -0.03298 0.18720 -0.00891 -0.23649 49 1PZ 0.08253 0.00717 -0.08635 -0.03568 0.03474 50 15 H 1S 0.16185 0.00972 -0.22534 -0.01554 0.11355 51 16 H 1S 0.17979 0.08544 -0.18685 0.03581 0.22938 52 17 C 1S -0.29141 0.25985 -0.21760 -0.04523 -0.17911 53 1PX 0.05224 -0.08653 0.13557 0.01813 0.15365 54 1PY -0.04571 -0.07855 0.04379 -0.02146 0.15789 55 1PZ -0.00637 0.04034 0.13123 0.05584 0.09031 56 18 H 1S -0.12054 0.19137 -0.13736 -0.00117 -0.17349 57 19 H 1S -0.15309 0.10768 -0.19800 -0.05985 -0.14462 11 12 13 14 15 O O O O O Eigenvalues -- -0.66106 -0.61559 -0.61398 -0.59037 -0.54674 1 1 C 1S -0.10639 0.10100 0.13973 0.19098 0.03269 2 1PX 0.04772 -0.09890 -0.04551 -0.03183 -0.15298 3 1PY -0.20579 -0.01340 -0.18216 0.03316 -0.12083 4 1PZ 0.17886 0.18898 -0.02569 -0.05495 -0.17818 5 2 C 1S 0.01540 0.06733 -0.09295 -0.16049 -0.04204 6 1PX 0.35715 -0.16330 0.03746 0.08245 -0.05287 7 1PY 0.08456 0.27664 -0.07334 -0.11459 0.13962 8 1PZ -0.04268 0.04379 -0.16726 0.30426 -0.05826 9 3 C 1S -0.02361 0.12943 -0.00441 0.15029 -0.01306 10 1PX 0.07089 0.17718 0.35071 0.09549 0.07613 11 1PY 0.17572 0.13538 -0.19540 -0.01606 0.08500 12 1PZ -0.20506 0.28549 -0.00543 0.05755 0.03483 13 4 C 1S 0.02783 0.04302 -0.07617 -0.19316 0.08828 14 1PX -0.18100 -0.22176 -0.12918 0.02485 0.04317 15 1PY -0.03196 0.03471 -0.11091 0.14475 -0.27562 16 1PZ -0.10551 0.06657 -0.10762 -0.01837 0.04314 17 5 C 1S 0.03047 0.00321 0.13792 0.14898 0.07066 18 1PX 0.19134 -0.21096 -0.07175 -0.04269 0.24113 19 1PY -0.11643 0.00508 0.23192 -0.01615 -0.04854 20 1PZ -0.12985 -0.21174 0.17186 0.00480 -0.04056 21 6 H 1S -0.15194 0.06723 0.22292 0.08992 -0.12994 22 7 C 1S -0.00966 -0.06693 -0.00744 -0.17140 0.07140 23 1PX 0.08843 0.13169 -0.03154 0.02538 0.10488 24 1PY -0.04597 -0.22460 0.22336 -0.08300 0.02575 25 1PZ -0.23342 0.10501 0.07186 -0.25896 -0.26687 26 8 H 1S -0.16938 -0.01531 0.07203 -0.26489 -0.16493 27 9 H 1S -0.12269 0.22040 0.17275 0.14609 0.01526 28 10 H 1S -0.08633 0.14480 -0.00715 -0.29703 0.07338 29 11 S 1S -0.03900 0.00234 0.03480 -0.20007 -0.02821 30 1PX 0.02952 0.14247 0.08088 -0.08438 0.10573 31 1PY 0.11599 0.16716 -0.13839 0.06931 0.22015 32 1PZ 0.22215 -0.08535 0.23429 0.07035 -0.03411 33 1D 0 -0.02571 0.03304 0.01596 0.03423 0.01442 34 1D+1 -0.03491 0.02178 -0.01028 0.01250 -0.00495 35 1D-1 0.02387 -0.01382 0.00763 -0.00953 -0.01226 36 1D+2 0.00148 -0.01852 -0.00377 -0.01237 -0.01588 37 1D-2 -0.01193 0.00311 0.01648 0.01062 0.01306 38 12 O 1S 0.09640 -0.06406 -0.13637 0.24776 0.01987 39 1PX 0.07860 0.00921 -0.09395 0.26594 0.10674 40 1PY 0.01858 0.11323 -0.00206 -0.11566 0.13413 41 1PZ 0.06742 -0.01958 0.14681 -0.01156 -0.03194 42 13 O 1S -0.05355 0.09749 0.16921 0.09331 0.01380 43 1PX 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1D+2 0.11271 37 1D-2 0.00000 0.16060 38 12 O 1S 0.00000 0.00000 1.89887 39 1PX 0.00000 0.00000 0.00000 1.49409 40 1PY 0.00000 0.00000 0.00000 0.00000 1.53733 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.72927 42 13 O 1S 0.00000 1.88898 43 1PX 0.00000 0.00000 1.33935 44 1PY 0.00000 0.00000 0.00000 1.63786 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.64522 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.17229 47 1PX 0.00000 1.14413 48 1PY 0.00000 0.00000 1.04368 49 1PZ 0.00000 0.00000 0.00000 1.02548 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85314 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83597 52 17 C 1S 0.00000 1.16132 53 1PX 0.00000 0.00000 0.95833 54 1PY 0.00000 0.00000 0.00000 1.04864 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.04358 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85021 57 19 H 1S 0.00000 0.85740 Gross orbital populations: 1 1 1 C 1S 1.17048 2 1PX 1.00001 3 1PY 0.97598 4 1PZ 0.95297 5 2 C 1S 1.12058 6 1PX 0.89081 7 1PY 0.93339 8 1PZ 0.98946 9 3 C 1S 1.12919 10 1PX 1.12609 11 1PY 1.08800 12 1PZ 1.28809 13 4 C 1S 1.15707 14 1PX 0.87834 15 1PY 0.93620 16 1PZ 0.90916 17 5 C 1S 1.18327 18 1PX 0.96679 19 1PY 1.04699 20 1PZ 1.02219 21 6 H 1S 0.83424 22 7 C 1S 1.16205 23 1PX 1.01792 24 1PY 0.88407 25 1PZ 1.04400 26 8 H 1S 0.83525 27 9 H 1S 0.78176 28 10 H 1S 0.85791 29 11 S 1S 1.85658 30 1PX 0.76371 31 1PY 0.73908 32 1PZ 0.82960 33 1D 0 0.04436 34 1D+1 0.10741 35 1D-1 0.03854 36 1D+2 0.11271 37 1D-2 0.16060 38 12 O 1S 1.89887 39 1PX 1.49409 40 1PY 1.53733 41 1PZ 1.72927 42 13 O 1S 1.88898 43 1PX 1.33935 44 1PY 1.63786 45 1PZ 1.64522 46 14 C 1S 1.17229 47 1PX 1.14413 48 1PY 1.04368 49 1PZ 1.02548 50 15 H 1S 0.85314 51 16 H 1S 0.83597 52 17 C 1S 1.16132 53 1PX 0.95833 54 1PY 1.04864 55 1PZ 1.04358 56 18 H 1S 0.85021 57 19 H 1S 0.85740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.099450 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.934242 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.631373 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.880767 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.219239 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834236 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.108029 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835251 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.781758 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857911 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.652587 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659573 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.511412 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.385578 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853142 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835973 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.211872 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850205 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.857402 Mulliken charges: 1 1 C -0.099450 2 C 0.065758 3 C -0.631373 4 C 0.119233 5 C -0.219239 6 H 0.165764 7 C -0.108029 8 H 0.164749 9 H 0.218242 10 H 0.142089 11 S 1.347413 12 O -0.659573 13 O -0.511412 14 C -0.385578 15 H 0.146858 16 H 0.164027 17 C -0.211872 18 H 0.149795 19 H 0.142598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099450 2 C 0.207847 3 C -0.413131 4 C 0.119233 5 C -0.053476 7 C 0.056721 11 S 1.347413 12 O -0.659573 13 O -0.511412 14 C -0.074693 17 C 0.080520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4683 Y= 0.1852 Z= 3.5620 Tot= 5.7174 N-N= 3.596774913525D+02 E-N=-6.469018171662D+02 KE=-3.457515602006D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.211456 -1.131983 2 O -1.094030 -0.979593 3 O -1.071506 -0.948546 4 O -1.031794 -0.977038 5 O -1.002969 -0.961494 6 O -0.908590 -0.880864 7 O -0.857966 -0.842784 8 O -0.793132 -0.785082 9 O -0.774139 -0.698620 10 O -0.683569 -0.684380 11 O -0.661065 -0.600322 12 O -0.615590 -0.567832 13 O -0.613984 -0.557377 14 O -0.590369 -0.581378 15 O -0.546738 -0.508048 16 O -0.526463 -0.442122 17 O -0.522608 -0.514338 18 O -0.513375 -0.474141 19 O -0.499769 -0.447241 20 O -0.484018 -0.447433 21 O -0.470205 -0.432080 22 O -0.459449 -0.410142 23 O -0.445840 -0.412281 24 O -0.437214 -0.424719 25 O -0.405334 -0.300100 26 O -0.396114 -0.292405 27 O -0.369399 -0.377098 28 O -0.361344 -0.381926 29 O -0.245140 -0.226212 30 V -0.032175 -0.316432 31 V -0.027341 -0.322134 32 V -0.016864 -0.188466 33 V -0.002107 -0.268415 34 V 0.051554 -0.166752 35 V 0.093266 -0.167051 36 V 0.097535 -0.203283 37 V 0.111666 -0.218675 38 V 0.122006 -0.169893 39 V 0.125520 -0.170374 40 V 0.127548 -0.153628 41 V 0.143462 -0.183937 42 V 0.167099 -0.215392 43 V 0.167844 -0.199602 44 V 0.178700 -0.253267 45 V 0.180855 -0.210337 46 V 0.187274 -0.267620 47 V 0.193836 -0.254869 48 V 0.195026 -0.246367 49 V 0.200162 -0.250406 50 V 0.201614 -0.238469 51 V 0.215769 -0.251633 52 V 0.225656 -0.248147 53 V 0.298880 -0.087235 54 V 0.325085 -0.132542 55 V 0.336274 -0.128208 56 V 0.338173 -0.096053 57 V 0.357611 -0.074457 Total kinetic energy from orbitals=-3.457515602006D+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 0.032348732 0.059863527 0.043275607 2 6 0.053252702 -0.018629793 -0.026108369 3 6 -0.087248919 0.053623662 -0.191302614 4 6 0.048356957 -0.028995640 0.038239380 5 6 -0.089366942 0.053798174 0.009887341 6 1 0.039134042 0.000816056 0.001597734 7 6 -0.032696132 -0.097661841 -0.005379567 8 1 0.029504768 0.025031860 0.002539333 9 1 -0.004939356 0.008050592 -0.010722485 10 1 0.004014706 0.009975410 0.006323978 11 16 0.138203983 0.062814122 0.241986409 12 8 -0.016272573 -0.012796012 -0.030600185 13 8 -0.007256415 -0.084154656 -0.052630015 14 6 -0.050073968 0.056782972 -0.075103433 15 1 -0.007269605 0.010117810 0.030477352 16 1 -0.013469699 -0.018586445 0.031257803 17 6 -0.029785159 -0.069258944 -0.081080450 18 1 -0.017041262 0.001973535 0.033713717 19 1 0.010604141 -0.012764389 0.033628466 ------------------------------------------------------------------- Cartesian Forces: Max 0.241986409 RMS 0.060557932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.203955134 RMS 0.030268536 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00692 0.01061 0.02163 0.02618 0.02750 Eigenvalues --- 0.02935 0.03090 0.03486 0.03903 0.04206 Eigenvalues --- 0.05421 0.05684 0.06735 0.06827 0.06951 Eigenvalues --- 0.07059 0.08775 0.08837 0.10329 0.11333 Eigenvalues --- 0.11866 0.12099 0.12723 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17249 0.17817 0.21024 Eigenvalues --- 0.25000 0.26550 0.26840 0.27187 0.28108 Eigenvalues --- 0.28963 0.29838 0.31461 0.31462 0.31582 Eigenvalues --- 0.31582 0.36628 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.52948 0.55021 0.60278 0.65467 Eigenvalues --- 0.87694 RFO step: Lambda=-1.93782331D-01 EMin= 6.91614565D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.05807040 RMS(Int)= 0.00232179 Iteration 2 RMS(Cart)= 0.00214353 RMS(Int)= 0.00166075 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00166074 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00166074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.02087 0.00000 0.02030 0.02021 2.90438 R2 2.87795 0.04604 0.00000 0.05158 0.05173 2.92969 R3 2.55113 0.04015 0.00000 0.03175 0.03175 2.58288 R4 2.91174 -0.01177 0.00000 -0.02304 -0.02309 2.88865 R5 2.11840 -0.00802 0.00000 -0.00928 -0.00928 2.10912 R6 2.88414 -0.01539 0.00000 -0.02659 -0.02682 2.85732 R7 2.88416 0.01923 0.00000 0.02553 0.02571 2.90987 R8 2.91174 -0.01158 0.00000 -0.01635 -0.01641 2.89533 R9 2.11842 0.00925 0.00000 0.01071 0.01071 2.12912 R10 2.88415 0.20396 0.00000 0.14758 0.14781 3.03196 R11 2.57003 0.03728 0.00000 0.03033 0.03033 2.60036 R12 2.11615 -0.01395 0.00000 -0.01611 -0.01611 2.10004 R13 2.72121 -0.05427 0.00000 -0.06604 -0.06618 2.65503 R14 2.11615 -0.01406 0.00000 -0.01623 -0.01623 2.09992 R15 2.77714 -0.03345 0.00000 -0.01838 -0.01838 2.75876 R16 2.87796 0.06174 0.00000 0.05050 0.05048 2.92844 R17 2.02201 0.01630 0.00000 0.01695 0.01695 2.03895 R18 2.02201 0.01280 0.00000 0.01330 0.01330 2.03531 R19 2.02201 0.01619 0.00000 0.01682 0.01682 2.03883 R20 2.02201 0.01585 0.00000 0.01647 0.01647 2.03848 A1 1.91767 0.00304 0.00000 0.00042 -0.00025 1.91742 A2 1.91068 0.00297 0.00000 0.02428 0.02279 1.93347 A3 1.92432 0.03025 0.00000 0.05546 0.05434 1.97866 A4 1.89058 -0.01584 0.00000 -0.00679 -0.00636 1.88422 A5 1.91765 0.00853 0.00000 0.01896 0.01870 1.93635 A6 1.90361 0.01004 0.00000 -0.00634 -0.00636 1.89725 A7 1.94299 0.00611 0.00000 0.00112 0.00095 1.94393 A8 1.89061 0.00790 0.00000 0.00364 0.00353 1.89414 A9 1.91767 -0.01654 0.00000 -0.01093 -0.01080 1.90687 A10 1.89062 -0.00501 0.00000 -0.00626 -0.00606 1.88455 A11 1.91767 0.00270 0.00000 0.00617 0.00582 1.92349 A12 1.90355 -0.00182 0.00000 -0.00675 -0.00647 1.89708 A13 1.94300 0.00122 0.00000 -0.00821 -0.00827 1.93473 A14 1.89064 -0.00512 0.00000 -0.00273 -0.00281 1.88783 A15 1.91763 0.00768 0.00000 0.01727 0.01717 1.93480 A16 1.91766 -0.00672 0.00000 -0.00742 -0.00782 1.90984 A17 1.92433 0.02894 0.00000 0.05743 0.05648 1.98081 A18 1.91065 0.01102 0.00000 0.02569 0.02428 1.93494 A19 1.89751 0.01090 0.00000 0.02889 0.02798 1.92548 A20 1.94298 0.02729 0.00000 0.02805 0.02778 1.97075 A21 1.92435 -0.00802 0.00000 0.00901 0.00785 1.93220 A22 1.94298 0.01417 0.00000 0.01934 0.01914 1.96212 A23 1.89743 0.00948 0.00000 0.03081 0.03010 1.92752 A24 1.92431 0.00080 0.00000 0.01339 0.01229 1.93660 A25 2.18132 0.00974 0.00000 -0.00088 -0.00113 2.18019 A26 1.91766 -0.06280 0.00000 -0.05566 -0.05520 1.86246 A27 2.18420 0.05305 0.00000 0.05654 0.05629 2.24049 A28 1.91767 0.03472 0.00000 0.03964 0.03963 1.95730 A29 1.91063 0.04733 0.00000 0.08576 0.08124 1.99187 A30 1.91063 0.04875 0.00000 0.08811 0.08359 1.99423 A31 1.91063 -0.01225 0.00000 -0.00630 -0.01352 1.89712 A32 1.91063 0.05162 0.00000 0.09344 0.08842 1.99905 A33 1.91063 0.04741 0.00000 0.08643 0.08139 1.99202 A34 1.91063 -0.01040 0.00000 -0.00212 -0.01008 1.90056 D1 -1.01623 0.01855 0.00000 0.02630 0.02590 -0.99034 D2 3.14105 0.01580 0.00000 0.01757 0.01724 -3.12490 D3 1.03806 0.02462 0.00000 0.02330 0.02306 1.06112 D4 -3.13188 -0.02269 0.00000 -0.05804 -0.05800 3.09331 D5 1.02539 -0.02544 0.00000 -0.06677 -0.06665 0.95874 D6 -1.07759 -0.01661 0.00000 -0.06105 -0.06083 -1.13842 D7 0.00091 0.00376 0.00000 -0.00237 -0.00254 -0.00162 D8 -2.10649 -0.02414 0.00000 -0.06629 -0.06643 -2.17292 D9 2.10836 0.02878 0.00000 0.06359 0.06366 2.17202 D10 0.00095 0.00088 0.00000 -0.00033 -0.00023 0.00072 D11 -3.09476 -0.01038 0.00000 -0.02509 -0.02690 -3.12166 D12 -1.00037 0.03752 0.00000 0.08245 0.08626 -0.91410 D13 1.07680 -0.03524 0.00000 -0.07639 -0.08020 0.99660 D14 -3.11199 0.01266 0.00000 0.03116 0.03296 -3.07903 D15 -1.09242 -0.01864 0.00000 -0.05795 -0.05809 -1.15052 D16 1.03076 -0.00395 0.00000 -0.00950 -0.00892 1.02183 D17 1.01786 -0.01463 0.00000 -0.03820 -0.03848 0.97938 D18 3.14103 0.00006 0.00000 0.01025 0.01069 -3.13146 D19 3.12818 -0.02619 0.00000 -0.04867 -0.04897 3.07921 D20 -1.03183 -0.01150 0.00000 -0.00022 0.00020 -1.03163 D21 -1.03907 -0.00970 0.00000 -0.01831 -0.01865 -1.05772 D22 1.01521 -0.01860 0.00000 -0.02789 -0.02779 0.98742 D23 3.14114 -0.01627 0.00000 -0.03093 -0.03103 3.11012 D24 1.01512 -0.01694 0.00000 -0.01935 -0.01891 0.99622 D25 3.13076 0.02164 0.00000 0.06337 0.06330 -3.08913 D26 3.14108 -0.01694 0.00000 -0.02960 -0.02931 3.11177 D27 -1.02647 0.02164 0.00000 0.05312 0.05290 -0.97358 D28 -1.03919 -0.00698 0.00000 -0.00881 -0.00866 -1.04785 D29 1.07644 0.03160 0.00000 0.07391 0.07355 1.14999 D30 -1.03183 0.00356 0.00000 0.00267 0.00209 -1.02974 D31 1.09126 0.01993 0.00000 0.05231 0.05232 1.14358 D32 3.14103 0.00273 0.00000 0.00420 0.00388 -3.13828 D33 -1.01907 0.01910 0.00000 0.05384 0.05411 -0.96496 D34 1.03072 -0.00421 0.00000 -0.01033 -0.01042 1.02030 D35 -3.12938 0.01216 0.00000 0.03931 0.03981 -3.08957 D36 -2.10341 -0.00122 0.00000 -0.00082 -0.00046 -2.10387 D37 1.03819 0.00698 0.00000 0.00831 0.00872 1.04691 D38 2.12548 0.00867 0.00000 0.01195 0.01186 2.13734 D39 -1.01611 0.01687 0.00000 0.02108 0.02105 -0.99506 D40 -0.00048 0.00568 0.00000 0.01315 0.01325 0.01277 D41 3.14112 0.01388 0.00000 0.02228 0.02244 -3.11963 D42 2.72581 -0.00686 0.00000 -0.01012 -0.01152 2.71430 D43 -1.46298 0.03697 0.00000 0.08864 0.09237 -1.37060 D44 0.61422 -0.02396 0.00000 -0.05384 -0.05757 0.55665 D45 2.70861 0.01987 0.00000 0.04491 0.04631 2.75493 D46 0.00090 -0.00418 0.00000 0.00209 0.00224 0.00314 D47 -2.10647 -0.02605 0.00000 -0.05859 -0.05869 -2.16516 D48 2.10839 0.02222 0.00000 0.06315 0.06342 2.17181 D49 0.00102 0.00035 0.00000 0.00248 0.00249 0.00351 D50 0.00078 0.00106 0.00000 0.00562 0.00552 0.00630 D51 -3.14081 0.00927 0.00000 0.01477 0.01513 -3.12568 Item Value Threshold Converged? Maximum Force 0.203955 0.000450 NO RMS Force 0.030269 0.000300 NO Maximum Displacement 0.206320 0.001800 NO RMS Displacement 0.058054 0.001200 NO Predicted change in Energy=-9.759790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722799 0.455850 -0.206652 2 6 0 3.259502 0.459179 -0.232836 3 6 0 2.382275 2.890339 -0.236158 4 6 0 1.192829 1.912774 -0.209982 5 6 0 3.708194 1.247327 -1.463339 6 1 0 3.407979 0.716421 -2.392309 7 6 0 3.231446 2.568928 -1.470283 8 1 0 2.660699 2.780722 -2.399921 9 1 0 2.011421 3.953688 -0.270370 10 1 0 3.660522 -0.582275 -0.248237 11 16 0 3.281822 2.640815 1.068756 12 8 0 3.571878 3.644750 2.088174 13 8 0 3.763974 1.169541 1.002930 14 6 0 0.351406 2.192790 0.842212 15 1 0 0.305809 3.238467 1.104224 16 1 0 -0.652766 1.824383 0.715990 17 6 0 1.257290 -0.287983 0.841281 18 1 0 0.181958 -0.347372 0.905829 19 1 0 1.665765 -1.285172 0.890189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536929 0.000000 3 C 2.522402 2.584585 0.000000 4 C 1.550324 2.526776 1.539837 0.000000 5 C 2.479414 1.528607 2.442033 2.888042 0.000000 6 H 2.772151 2.179803 3.229082 3.331771 1.111294 7 C 2.887538 2.446038 1.532143 2.484926 1.404979 8 H 3.330932 3.231777 2.184355 2.775574 2.079839 9 H 3.510304 3.710891 1.126683 2.199789 3.409781 10 H 2.198683 1.116101 3.700421 3.509450 2.196859 11 S 2.971748 2.540507 1.604446 2.555211 2.921491 12 O 4.342165 3.953799 2.717868 3.733783 4.287128 13 O 2.477668 1.512026 2.530924 2.938424 2.468126 14 C 2.449040 3.552205 2.402891 1.376050 4.180610 15 H 3.386623 4.270419 2.495902 2.066738 4.704599 16 H 2.892656 4.250870 3.354746 2.066751 4.909220 17 C 1.366804 2.391826 3.539519 2.439803 3.698025 18 H 2.063243 3.379106 4.077781 2.715723 4.537661 19 H 2.058512 2.616093 4.383712 3.414806 4.015491 6 7 8 9 10 6 H 0.000000 7 C 2.076795 0.000000 8 H 2.195409 1.111232 0.000000 9 H 4.114960 2.201321 2.516425 0.000000 10 H 2.519411 3.406991 4.115719 4.826488 0.000000 11 S 3.962092 2.540556 3.526626 2.265130 3.502313 12 O 5.355062 3.733082 4.660449 2.844855 4.830571 13 O 3.443791 2.891133 3.923329 3.527635 2.155222 14 C 4.688755 3.712647 4.023670 2.663504 4.454247 15 H 5.311301 3.954203 4.246654 2.304379 5.261305 16 H 5.232471 4.518987 4.647853 3.550315 5.032514 17 C 4.011284 4.171638 4.678878 4.449299 2.655030 18 H 4.734615 4.842529 5.182384 4.819699 3.672527 19 H 4.220957 4.783019 5.324116 5.376991 2.401902 11 12 13 14 15 11 S 0.000000 12 O 1.459874 0.000000 13 O 1.549661 2.709486 0.000000 14 C 2.973111 3.745938 3.566299 0.000000 15 H 3.035638 3.435176 4.031082 1.078967 0.000000 16 H 4.033855 4.800442 4.474231 1.077040 1.751920 17 C 3.567679 4.730587 2.904130 2.640997 3.662009 18 H 4.308707 5.369035 3.891181 2.546602 3.593458 19 H 4.249340 5.419646 3.231223 3.718341 4.728488 16 17 18 19 16 H 0.000000 17 C 2.850632 0.000000 18 H 2.334379 1.078903 0.000000 19 H 3.882687 1.078716 1.755390 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 -1.686278 -0.044354 -0.063423 2 6 0 -0.916831 1.123020 -0.701657 3 6 0 0.557983 -0.018526 1.087722 4 6 0 -0.805091 -0.730806 1.011657 5 6 0 -0.497987 2.078349 0.415732 6 1 0 -1.393122 2.545996 0.879427 7 6 0 0.302002 1.461128 1.391961 8 1 0 -0.143754 1.577916 2.403147 9 1 0 1.198079 -0.487525 1.887555 10 1 0 -1.541741 1.641562 -1.467346 11 16 0 1.271073 -0.118279 -0.346084 12 8 0 2.566038 -0.745255 -0.593465 13 8 0 0.330256 0.578866 -1.361122 14 6 0 -0.641419 -2.081528 0.806051 15 1 0 0.252440 -2.490257 1.251165 16 1 0 -1.483357 -2.680623 1.109764 17 6 0 -2.142408 -0.905901 -1.021460 18 1 0 -2.709732 -1.740554 -0.639979 19 1 0 -2.706152 -0.431222 -1.809179 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4872874 1.1564424 0.9994361 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 356.2123636660 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 -0.024924 0.001201 0.007635 Ang= -2.99 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) = 0.251113052715 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 1.0073 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 0.014069404 0.052698646 0.065032241 2 6 0.039146133 -0.012808187 -0.016401203 3 6 -0.063783958 0.039065088 -0.135718845 4 6 0.040212492 -0.029885824 0.065007567 5 6 -0.073934855 0.034722351 0.003811167 6 1 0.036471596 -0.002773235 -0.000082189 7 6 -0.037239823 -0.073222420 0.000490879 8 1 0.026041125 0.026143903 0.000637398 9 1 -0.001849362 -0.000282058 -0.006237366 10 1 0.002375764 0.007107618 0.006575665 11 16 0.098381793 0.051872613 0.179729764 12 8 -0.015911327 -0.010869810 -0.030185795 13 8 -0.012555653 -0.067370103 -0.051124668 14 6 -0.027953928 0.035608113 -0.085436923 15 1 -0.001364922 0.002500386 0.019078635 16 1 -0.002659998 -0.016085084 0.024931764 17 6 -0.023271720 -0.040479089 -0.088536571 18 1 -0.005592090 0.006486200 0.024343769 19 1 0.009419331 -0.002429110 0.024084710 ------------------------------------------------------------------- Cartesian Forces: Max 0.179729764 RMS 0.048018609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135859779 RMS 0.020603024 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.47D-02 DEPred=-9.76D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 5.0454D-01 1.2597D+00 Trust test= 9.71D-01 RLast= 4.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.588 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10679286 RMS(Int)= 0.01441592 Iteration 2 RMS(Cart)= 0.01578927 RMS(Int)= 0.00868471 Iteration 3 RMS(Cart)= 0.00016432 RMS(Int)= 0.00868365 Iteration 4 RMS(Cart)= 0.00000409 RMS(Int)= 0.00868365 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00868365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90438 0.00722 0.04043 0.00000 0.03986 2.94424 R2 2.92969 0.00627 0.10347 0.00000 0.10407 3.03376 R3 2.58288 -0.00431 0.06351 0.00000 0.06351 2.64639 R4 2.88865 -0.00794 -0.04618 0.00000 -0.04636 2.84229 R5 2.10912 -0.00587 -0.01856 0.00000 -0.01856 2.09057 R6 2.85732 -0.02171 -0.05365 0.00000 -0.05493 2.80238 R7 2.90987 0.00179 0.05143 0.00000 0.05239 2.96226 R8 2.89533 -0.01223 -0.03281 0.00000 -0.03309 2.86224 R9 2.12912 0.00053 0.02141 0.00000 0.02141 2.15053 R10 3.03196 0.13586 0.29562 0.00000 0.29685 3.32882 R11 2.60036 -0.00764 0.06066 0.00000 0.06066 2.66102 R12 2.10004 -0.00846 -0.03221 0.00000 -0.03221 2.06783 R13 2.65503 -0.03293 -0.13236 0.00000 -0.13289 2.52213 R14 2.09992 -0.00893 -0.03246 0.00000 -0.03246 2.06746 R15 2.75876 -0.03171 -0.03676 0.00000 -0.03676 2.72200 R16 2.92844 0.04752 0.10095 0.00000 0.10066 3.02910 R17 2.03895 0.00711 0.03389 0.00000 0.03389 2.07284 R18 2.03531 0.00506 0.02661 0.00000 0.02661 2.06192 R19 2.03883 0.00667 0.03365 0.00000 0.03365 2.07248 R20 2.03848 0.00690 0.03294 0.00000 0.03294 2.07142 A1 1.91742 0.00484 -0.00050 0.00000 -0.00438 1.91303 A2 1.93347 0.00674 0.04557 0.00000 0.03609 1.96956 A3 1.97866 0.01351 0.10868 0.00000 0.10224 2.08090 A4 1.88422 -0.01308 -0.01273 0.00000 -0.01023 1.87399 A5 1.93635 0.00957 0.03740 0.00000 0.03586 1.97221 A6 1.89725 0.00264 -0.01272 0.00000 -0.01272 1.88453 A7 1.94393 0.00464 0.00189 0.00000 0.00089 1.94483 A8 1.89414 0.00920 0.00706 0.00000 0.00634 1.90049 A9 1.90687 -0.01284 -0.02159 0.00000 -0.02089 1.88599 A10 1.88455 -0.00612 -0.01212 0.00000 -0.01095 1.87361 A11 1.92349 0.00497 0.01164 0.00000 0.00954 1.93302 A12 1.89708 -0.00375 -0.01294 0.00000 -0.01138 1.88570 A13 1.93473 0.00038 -0.01653 0.00000 -0.01676 1.91798 A14 1.88783 0.00129 -0.00563 0.00000 -0.00601 1.88183 A15 1.93480 0.00284 0.03433 0.00000 0.03369 1.96849 A16 1.90984 0.00054 -0.01564 0.00000 -0.01789 1.89194 A17 1.98081 0.01401 0.11297 0.00000 0.10733 2.08814 A18 1.93494 0.00973 0.04857 0.00000 0.03933 1.97426 A19 1.92548 0.00950 0.05595 0.00000 0.05043 1.97592 A20 1.97075 0.01479 0.05555 0.00000 0.05386 2.02461 A21 1.93220 -0.00223 0.01570 0.00000 0.00886 1.94106 A22 1.96212 0.00948 0.03829 0.00000 0.03691 1.99903 A23 1.92752 0.00805 0.06019 0.00000 0.05577 1.98330 A24 1.93660 0.00250 0.02458 0.00000 0.01802 1.95462 A25 2.18019 0.00057 -0.00226 0.00000 -0.00368 2.17652 A26 1.86246 -0.04696 -0.11040 0.00000 -0.10774 1.75472 A27 2.24049 0.04634 0.11257 0.00000 0.11102 2.35151 A28 1.95730 0.02661 0.07927 0.00000 0.07940 2.03670 A29 1.99187 0.02455 0.16247 0.00000 0.13369 2.12555 A30 1.99423 0.02970 0.16719 0.00000 0.13847 2.13269 A31 1.89712 -0.00726 -0.02704 0.00000 -0.06228 1.83484 A32 1.99905 0.02817 0.17683 0.00000 0.14491 2.14396 A33 1.99202 0.02690 0.16277 0.00000 0.13066 2.12268 A34 1.90056 -0.00604 -0.02015 0.00000 -0.05875 1.84181 D1 -0.99034 0.01117 0.05179 0.00000 0.04931 -0.94103 D2 -3.12490 0.00803 0.03448 0.00000 0.03229 -3.09261 D3 1.06112 0.01631 0.04613 0.00000 0.04454 1.10566 D4 3.09331 -0.01469 -0.11599 0.00000 -0.11508 2.97822 D5 0.95874 -0.01782 -0.13330 0.00000 -0.13210 0.82664 D6 -1.13842 -0.00954 -0.12165 0.00000 -0.11985 -1.25827 D7 -0.00162 0.00209 -0.00507 0.00000 -0.00601 -0.00763 D8 -2.17292 -0.02123 -0.13285 0.00000 -0.13349 -2.30641 D9 2.17202 0.02464 0.12732 0.00000 0.12756 2.29958 D10 0.00072 0.00132 -0.00046 0.00000 0.00008 0.00080 D11 -3.12166 -0.00921 -0.05379 0.00000 -0.05749 3.10404 D12 -0.91410 0.03162 0.17252 0.00000 0.18706 -0.72704 D13 0.99660 -0.03099 -0.16039 0.00000 -0.17493 0.82167 D14 -3.07903 0.00984 0.06592 0.00000 0.06962 -3.00941 D15 -1.15052 -0.02026 -0.11619 0.00000 -0.11687 -1.26739 D16 1.02183 -0.00497 -0.01785 0.00000 -0.01446 1.00738 D17 0.97938 -0.01414 -0.07696 0.00000 -0.07845 0.90093 D18 -3.13146 0.00115 0.02139 0.00000 0.02396 -3.10749 D19 3.07921 -0.02120 -0.09794 0.00000 -0.09965 2.97956 D20 -1.03163 -0.00591 0.00040 0.00000 0.00276 -1.02886 D21 -1.05772 -0.00352 -0.03731 0.00000 -0.03913 -1.09685 D22 0.98742 -0.01256 -0.05557 0.00000 -0.05477 0.93265 D23 3.11012 -0.00904 -0.06205 0.00000 -0.06246 3.04766 D24 0.99622 -0.00974 -0.03781 0.00000 -0.03499 0.96123 D25 -3.08913 0.01559 0.12660 0.00000 0.12567 -2.96345 D26 3.11177 -0.01012 -0.05862 0.00000 -0.05661 3.05516 D27 -0.97358 0.01521 0.10579 0.00000 0.10405 -0.86953 D28 -1.04785 -0.00591 -0.01731 0.00000 -0.01618 -1.06402 D29 1.14999 0.01941 0.14710 0.00000 0.14449 1.29448 D30 -1.02974 0.00396 0.00418 0.00000 0.00082 -1.02892 D31 1.14358 0.02030 0.10464 0.00000 0.10470 1.24827 D32 -3.13828 0.00152 0.00776 0.00000 0.00588 -3.13240 D33 -0.96496 0.01786 0.10822 0.00000 0.10975 -0.85521 D34 1.02030 -0.00307 -0.02083 0.00000 -0.02141 0.99889 D35 -3.08957 0.01327 0.07962 0.00000 0.08247 -3.00710 D36 -2.10387 -0.00217 -0.00092 0.00000 0.00139 -2.10248 D37 1.04691 0.00294 0.01745 0.00000 0.01972 1.06663 D38 2.13734 0.00640 0.02373 0.00000 0.02348 2.16082 D39 -0.99506 0.01151 0.04210 0.00000 0.04181 -0.95325 D40 0.01277 0.00333 0.02650 0.00000 0.02724 0.04002 D41 -3.11963 0.00844 0.04487 0.00000 0.04558 -3.07405 D42 2.71430 -0.00332 -0.02303 0.00000 -0.02533 2.68897 D43 -1.37060 0.03426 0.18474 0.00000 0.19972 -1.17088 D44 0.55665 -0.02204 -0.11514 0.00000 -0.13012 0.42652 D45 2.75493 0.01554 0.09263 0.00000 0.09493 2.84986 D46 0.00314 -0.00243 0.00447 0.00000 0.00530 0.00844 D47 -2.16516 -0.02195 -0.11738 0.00000 -0.11752 -2.28269 D48 2.17181 0.01938 0.12684 0.00000 0.12788 2.29969 D49 0.00351 -0.00014 0.00498 0.00000 0.00505 0.00856 D50 0.00630 0.00048 0.01105 0.00000 0.01041 0.01671 D51 -3.12568 0.00618 0.03026 0.00000 0.03265 -3.09303 Item Value Threshold Converged? Maximum Force 0.135860 0.000450 NO RMS Force 0.020603 0.000300 NO Maximum Displacement 0.434474 0.001800 NO RMS Displacement 0.111636 0.001200 NO Predicted change in Energy=-8.150342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729943 0.439893 -0.167656 2 6 0 3.285608 0.455148 -0.251987 3 6 0 2.397878 2.923525 -0.260988 4 6 0 1.174954 1.946260 -0.179376 5 6 0 3.662019 1.272593 -1.457118 6 1 0 3.457425 0.764096 -2.404193 7 6 0 3.211265 2.528683 -1.476149 8 1 0 2.728809 2.776472 -2.426303 9 1 0 2.046784 4.001159 -0.363518 10 1 0 3.725976 -0.558682 -0.297658 11 16 0 3.399037 2.664937 1.165132 12 8 0 3.712978 3.676658 2.141182 13 8 0 3.803325 1.126856 0.964542 14 6 0 0.213684 2.341710 0.770606 15 1 0 0.109416 3.386976 1.086421 16 1 0 -0.801273 1.941204 0.772023 17 6 0 1.246124 -0.459628 0.790432 18 1 0 0.178066 -0.577286 1.009925 19 1 0 1.682786 -1.457403 0.914182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558024 0.000000 3 C 2.573573 2.623172 0.000000 4 C 1.605395 2.585256 1.567561 0.000000 5 C 2.467594 1.504075 2.398823 2.876098 0.000000 6 H 2.844539 2.181046 3.221661 3.399558 1.094248 7 C 2.875677 2.409076 1.514634 2.483425 1.334655 8 H 3.399827 3.228966 2.195387 2.855240 2.017883 9 H 3.580693 3.757834 1.138013 2.239777 3.354104 10 H 2.235665 1.106282 3.727057 3.577211 2.168411 11 S 3.084318 2.627597 1.761535 2.696431 2.980600 12 O 4.442950 4.035844 2.840267 3.849783 4.327804 13 O 2.460224 1.482958 2.589445 2.981326 2.430153 14 C 2.606969 3.747203 2.484632 1.408150 4.242261 15 H 3.589446 4.524948 2.695804 2.193918 4.853987 16 H 3.089334 4.467612 3.502375 2.193322 5.033595 17 C 1.400411 2.466363 3.725285 2.594975 3.726744 18 H 2.197651 3.509296 4.335719 2.962517 4.652556 19 H 2.184565 2.754422 4.591831 3.610912 4.122294 6 7 8 9 10 6 H 0.000000 7 C 2.008887 0.000000 8 H 2.140333 1.094054 0.000000 9 H 4.078337 2.182235 2.494012 0.000000 10 H 2.501870 3.344487 4.080285 4.859647 0.000000 11 S 4.044340 2.651451 3.655140 2.439435 3.555048 12 O 5.404513 3.828139 4.758239 3.025727 4.887353 13 O 3.405821 2.876218 3.920924 3.620883 2.107170 14 C 4.805213 3.750781 4.090855 2.720342 4.678638 15 H 5.502095 4.113989 4.424157 2.496585 5.528418 16 H 5.441547 4.636795 4.836159 3.693819 5.281063 17 C 4.073449 4.234286 4.797716 4.676674 2.709874 18 H 4.920336 5.002790 5.437062 5.132310 3.781241 19 H 4.369899 4.892731 5.493514 5.617909 2.539858 11 12 13 14 15 11 S 0.000000 12 O 1.440421 0.000000 13 O 1.602929 2.809651 0.000000 14 C 3.225925 3.988185 3.794602 0.000000 15 H 3.368849 3.765912 4.332201 1.096901 0.000000 16 H 4.280295 5.026416 4.680016 1.091121 1.737371 17 C 3.812918 5.001875 3.014386 2.985603 4.021950 18 H 4.572828 5.645475 4.006078 2.929007 3.965595 19 H 4.472380 5.655598 3.343294 4.075798 5.096388 16 17 18 19 16 H 0.000000 17 C 3.155340 0.000000 18 H 2.712654 1.096708 0.000000 19 H 4.212040 1.096148 1.745839 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 -1.699756 -0.007494 -0.127133 2 6 0 -0.884411 1.246327 -0.563695 3 6 0 0.537531 -0.157363 1.135943 4 6 0 -0.841242 -0.870963 0.919131 5 6 0 -0.472131 1.971940 0.687606 6 1 0 -1.302102 2.487035 1.180764 7 6 0 0.246966 1.266446 1.563094 8 1 0 -0.150590 1.347072 2.579166 9 1 0 1.143594 -0.686957 1.940487 10 1 0 -1.445031 1.909297 -1.249286 11 16 0 1.369802 -0.095605 -0.415352 12 8 0 2.655802 -0.687928 -0.680247 13 8 0 0.332446 0.777788 -1.270020 14 6 0 -0.721489 -2.262650 0.740940 15 1 0 0.137108 -2.823256 1.130457 16 1 0 -1.572740 -2.937355 0.844342 17 6 0 -2.318535 -0.655522 -1.203387 18 1 0 -2.904711 -1.575046 -1.086579 19 1 0 -2.809934 -0.094309 -2.006573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4158975 1.0607934 0.9386243 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 350.2163891613 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998061 -0.061296 0.004647 0.009802 Ang= -7.14 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) = 0.158069827015 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0046 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 -0.012556662 0.029806801 0.089240835 2 6 0.012535086 -0.006148621 -0.000820665 3 6 -0.038871732 0.020856346 -0.057033793 4 6 0.022396921 -0.021005715 0.093997335 5 6 -0.036010550 -0.023956512 -0.006466844 6 1 0.032125426 -0.011328178 -0.005472897 7 6 -0.051123297 -0.002453284 0.008962572 8 1 0.018412614 0.029634154 -0.004725732 9 1 0.002491651 -0.013268658 0.002780486 10 1 -0.000058851 0.000776433 0.006866942 11 16 0.041340465 0.022647193 0.081664275 12 8 -0.014091096 -0.006378211 -0.026601035 13 8 -0.015469826 -0.033726681 -0.035854335 14 6 0.010006027 0.001898964 -0.087714635 15 1 0.008554270 -0.007899512 0.001571563 16 1 0.012466842 -0.012591808 0.012344156 17 6 -0.008494120 0.007025855 -0.088060224 18 1 0.008313348 0.013449423 0.007321718 19 1 0.008033484 0.012662009 0.008000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.093997335 RMS 0.032668905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076188941 RMS 0.016095113 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00704 0.01003 0.01598 0.02403 0.02526 Eigenvalues --- 0.02617 0.02648 0.02750 0.03386 0.03877 Eigenvalues --- 0.03883 0.04364 0.05323 0.05710 0.06916 Eigenvalues --- 0.07174 0.08902 0.10089 0.10157 0.11875 Eigenvalues --- 0.12190 0.13050 0.13646 0.15960 0.16000 Eigenvalues --- 0.16000 0.16154 0.18510 0.18878 0.20931 Eigenvalues --- 0.23341 0.26698 0.27266 0.27349 0.27909 Eigenvalues --- 0.29481 0.29921 0.31428 0.31495 0.31582 Eigenvalues --- 0.31847 0.37092 0.37223 0.37230 0.37230 Eigenvalues --- 0.37340 0.42105 0.53895 0.63066 0.64240 Eigenvalues --- 0.87444 RFO step: Lambda=-1.05368580D-01 EMin= 7.04007879D-03 Quartic linear search produced a step of 0.46638. Iteration 1 RMS(Cart)= 0.05733836 RMS(Int)= 0.00889657 Iteration 2 RMS(Cart)= 0.01036826 RMS(Int)= 0.00567093 Iteration 3 RMS(Cart)= 0.00010909 RMS(Int)= 0.00567003 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00567003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94424 -0.01246 0.01859 -0.04660 -0.02811 2.91612 R2 3.03376 -0.04257 0.04854 -0.14840 -0.09883 2.93492 R3 2.64639 -0.07376 0.02962 -0.13764 -0.10802 2.53837 R4 2.84229 0.00050 -0.02162 0.00971 -0.01194 2.83035 R5 2.09057 -0.00102 -0.00865 0.00015 -0.00850 2.08207 R6 2.80238 -0.02221 -0.02562 -0.05556 -0.08223 2.72016 R7 2.96226 -0.02619 0.02443 -0.08646 -0.06118 2.90108 R8 2.86224 -0.01202 -0.01543 -0.02848 -0.04414 2.81811 R9 2.15053 -0.01358 0.00999 -0.03991 -0.02993 2.12060 R10 3.32882 0.04121 0.13845 0.02012 0.15915 3.48796 R11 2.66102 -0.07619 0.02829 -0.14550 -0.11721 2.54381 R12 2.06783 0.00399 -0.01502 0.01608 0.00105 2.06888 R13 2.52213 0.03172 -0.06198 0.09858 0.03631 2.55844 R14 2.06746 0.00270 -0.01514 0.01256 -0.00258 2.06488 R15 2.72200 -0.02558 -0.01714 -0.02350 -0.04064 2.68136 R16 3.02910 0.02101 0.04695 0.02067 0.06669 3.09579 R17 2.07284 -0.00789 0.01581 -0.02382 -0.00801 2.06483 R18 2.06192 -0.00696 0.01241 -0.02043 -0.00802 2.05390 R19 2.07248 -0.00807 0.01569 -0.02410 -0.00841 2.06407 R20 2.07142 -0.00742 0.01536 -0.02252 -0.00716 2.06426 A1 1.91303 0.00964 -0.00204 0.03307 0.02885 1.94189 A2 1.96956 0.00953 0.01683 0.06241 0.07055 2.04011 A3 2.08090 -0.00847 0.04768 -0.01951 0.01730 2.09820 A4 1.87399 -0.00800 -0.00477 -0.01914 -0.02174 1.85225 A5 1.97221 0.01099 0.01672 0.04073 0.05604 2.02825 A6 1.88453 -0.00940 -0.00593 -0.04617 -0.05159 1.83295 A7 1.94483 0.00027 0.00042 0.01391 0.01259 1.95742 A8 1.90049 0.01253 0.00296 0.02443 0.02673 1.92722 A9 1.88599 -0.00628 -0.00974 -0.01534 -0.02432 1.86167 A10 1.87361 -0.00416 -0.00511 -0.01294 -0.01620 1.85740 A11 1.93302 0.00915 0.00445 0.03579 0.03897 1.97200 A12 1.88570 -0.01005 -0.00531 -0.04008 -0.04479 1.84091 A13 1.91798 -0.00328 -0.00781 -0.00337 -0.01227 1.90571 A14 1.88183 0.00970 -0.00280 0.02575 0.02326 1.90509 A15 1.96849 -0.00156 0.01571 -0.00624 0.00920 1.97769 A16 1.89194 0.01203 -0.00834 0.04460 0.03480 1.92674 A17 2.08814 -0.00682 0.05006 -0.00790 0.03213 2.12027 A18 1.97426 0.00637 0.01834 0.04555 0.05347 2.02773 A19 1.97592 0.00762 0.02352 0.04626 0.06045 2.03637 A20 2.02461 -0.00715 0.02512 -0.02464 -0.00093 2.02368 A21 1.94106 0.00968 0.00413 0.08155 0.07601 2.01706 A22 1.99903 -0.00117 0.01721 -0.00077 0.01418 2.01321 A23 1.98330 0.00435 0.02601 0.03877 0.05491 2.03820 A24 1.95462 0.00870 0.00840 0.07431 0.07234 2.02697 A25 2.17652 -0.01431 -0.00172 -0.05573 -0.05811 2.11841 A26 1.75472 -0.01786 -0.05025 -0.02083 -0.06971 1.68501 A27 2.35151 0.03220 0.05178 0.07662 0.12756 2.47907 A28 2.03670 0.01264 0.03703 0.03016 0.06708 2.10378 A29 2.12555 -0.00125 0.06235 -0.00541 0.03877 2.16432 A30 2.13269 0.00565 0.06458 0.02230 0.06878 2.20147 A31 1.83484 0.00696 -0.02905 0.05750 0.00886 1.84370 A32 2.14396 0.00114 0.06758 0.00359 0.05112 2.19508 A33 2.12268 0.00266 0.06094 0.01143 0.05228 2.17496 A34 1.84181 0.00771 -0.02740 0.06061 0.01184 1.85365 D1 -0.94103 -0.00183 0.02300 0.00023 0.02111 -0.91991 D2 -3.09261 -0.00364 0.01506 -0.03033 -0.01661 -3.10922 D3 1.10566 0.00376 0.02077 -0.00517 0.01607 1.12173 D4 2.97822 -0.00789 -0.05367 -0.06203 -0.11780 2.86042 D5 0.82664 -0.00970 -0.06161 -0.09259 -0.15552 0.67112 D6 -1.25827 -0.00230 -0.05590 -0.06743 -0.12284 -1.38111 D7 -0.00763 0.00081 -0.00280 -0.00017 -0.00337 -0.01101 D8 -2.30641 -0.01495 -0.06226 -0.10791 -0.16946 -2.47587 D9 2.29958 0.01725 0.05949 0.11062 0.16819 2.46777 D10 0.00080 0.00149 0.00004 0.00288 0.00211 0.00291 D11 3.10404 -0.00313 -0.02681 -0.02687 -0.05346 3.05058 D12 -0.72704 0.01988 0.08724 0.12787 0.22132 -0.50572 D13 0.82167 -0.01975 -0.08158 -0.12652 -0.21431 0.60737 D14 -3.00941 0.00326 0.03247 0.02822 0.06047 -2.94894 D15 -1.26739 -0.02237 -0.05451 -0.17527 -0.23016 -1.49754 D16 1.00738 -0.00737 -0.00674 -0.03217 -0.03682 0.97055 D17 0.90093 -0.01393 -0.03659 -0.12842 -0.16643 0.73450 D18 -3.10749 0.00107 0.01118 0.01469 0.02690 -3.08059 D19 2.97956 -0.01351 -0.04647 -0.12326 -0.17134 2.80822 D20 -1.02886 0.00149 0.00129 0.01985 0.02199 -1.00687 D21 -1.09685 0.00630 -0.01825 0.02643 0.00706 -1.08979 D22 0.93265 -0.00161 -0.02554 -0.00826 -0.03273 0.89992 D23 3.04766 0.00234 -0.02913 0.01377 -0.01663 3.03103 D24 0.96123 0.00265 -0.01632 0.00339 -0.01054 0.95069 D25 -2.96345 0.01006 0.05861 0.07515 0.13514 -2.82832 D26 3.05516 0.00139 -0.02640 0.01203 -0.01325 3.04191 D27 -0.86953 0.00880 0.04853 0.08379 0.13243 -0.73710 D28 -1.06402 -0.00144 -0.00754 0.00031 -0.00782 -1.07184 D29 1.29448 0.00597 0.06739 0.07207 0.13786 1.43234 D30 -1.02892 0.00590 0.00038 0.02695 0.02535 -1.00357 D31 1.24827 0.02174 0.04883 0.17264 0.22182 1.47010 D32 -3.13240 -0.00076 0.00274 -0.00658 -0.00488 -3.13728 D33 -0.85521 0.01508 0.05119 0.13910 0.19160 -0.66361 D34 0.99889 -0.00304 -0.00998 -0.01338 -0.02358 0.97531 D35 -3.00710 0.01280 0.03846 0.13231 0.17290 -2.83421 D36 -2.10248 -0.00364 0.00065 -0.01855 -0.01557 -2.11805 D37 1.06663 -0.00536 0.00920 -0.02217 -0.01124 1.05539 D38 2.16082 0.00138 0.01095 0.00389 0.01469 2.17551 D39 -0.95325 -0.00034 0.01950 0.00027 0.01902 -0.93423 D40 0.04002 -0.00019 0.01271 -0.00567 0.00779 0.04781 D41 -3.07405 -0.00191 0.02126 -0.00930 0.01212 -3.06193 D42 2.68897 0.00388 -0.01181 0.02626 0.01486 2.70383 D43 -1.17088 0.02538 0.09315 0.17155 0.27118 -0.89970 D44 0.42652 -0.01463 -0.06069 -0.08413 -0.15130 0.27522 D45 2.84986 0.00687 0.04427 0.06116 0.10502 2.95488 D46 0.00844 -0.00114 0.00247 -0.00105 0.00191 0.01035 D47 -2.28269 -0.01470 -0.05481 -0.12783 -0.18502 -2.46771 D48 2.29969 0.01281 0.05964 0.12390 0.18625 2.48594 D49 0.00856 -0.00075 0.00236 -0.00287 -0.00068 0.00788 D50 0.01671 0.00111 0.00486 0.00372 0.00812 0.02484 D51 -3.09303 0.00046 0.01523 0.00317 0.02049 -3.07254 Item Value Threshold Converged? Maximum Force 0.076189 0.000450 NO RMS Force 0.016095 0.000300 NO Maximum Displacement 0.205786 0.001800 NO RMS Displacement 0.061448 0.001200 NO Predicted change in Energy=-7.897775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753328 0.476188 -0.088142 2 6 0 3.287242 0.438099 -0.252329 3 6 0 2.383724 2.926886 -0.253412 4 6 0 1.221919 1.935507 -0.097952 5 6 0 3.594893 1.245990 -1.475412 6 1 0 3.547259 0.721905 -2.435446 7 6 0 3.126995 2.516427 -1.479374 8 1 0 2.744061 2.885369 -2.433947 9 1 0 2.040926 3.989231 -0.368252 10 1 0 3.748106 -0.562021 -0.288280 11 16 0 3.458424 2.661728 1.223581 12 8 0 3.742856 3.716405 2.129159 13 8 0 3.804470 1.088983 0.922758 14 6 0 0.214768 2.322342 0.707074 15 1 0 0.058096 3.351742 1.038281 16 1 0 -0.750273 1.832404 0.806882 17 6 0 1.207292 -0.436620 0.732190 18 1 0 0.153941 -0.490996 1.015962 19 1 0 1.626776 -1.426397 0.926156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543146 0.000000 3 C 2.535870 2.647717 0.000000 4 C 1.553095 2.555704 1.535185 0.000000 5 C 2.430736 1.497754 2.405332 2.829105 0.000000 6 H 2.964524 2.216789 3.313160 3.513391 1.094806 7 C 2.825786 2.418836 1.491278 2.423863 1.353866 8 H 3.505497 3.323197 2.210497 2.945510 2.080930 9 H 3.535909 3.765273 1.122175 2.227469 3.341555 10 H 2.257670 1.101784 3.746361 3.557456 2.168331 11 S 3.066685 2.674349 1.845751 2.697370 3.050820 12 O 4.401551 4.077543 2.854334 3.806145 4.372387 13 O 2.367408 1.439446 2.603802 2.903106 2.412424 14 C 2.531367 3.729735 2.447933 1.346128 4.164976 15 H 3.522989 4.536780 2.693979 2.156671 4.823046 16 H 2.984695 4.400857 3.484832 2.172302 4.942997 17 C 1.343249 2.461830 3.697104 2.513232 3.661328 18 H 2.170835 3.505617 4.273776 2.875638 4.589577 19 H 2.159779 2.760856 4.573339 3.537670 4.096666 6 7 8 9 10 6 H 0.000000 7 C 2.076296 0.000000 8 H 2.307750 1.092688 0.000000 9 H 4.149428 2.140862 2.445405 0.000000 10 H 2.509806 3.358768 4.182881 4.861559 0.000000 11 S 4.142377 2.727073 3.733342 2.511075 3.572422 12 O 5.462683 3.852368 4.744486 3.034479 4.914159 13 O 3.387985 2.875206 3.952081 3.631562 2.048317 14 C 4.852043 3.646819 4.071895 2.696238 4.668485 15 H 5.581853 4.056412 4.414553 2.513234 5.540169 16 H 5.496788 4.552808 4.880787 3.718015 5.212299 17 C 4.105063 4.158938 4.839597 4.636171 2.740953 18 H 4.989784 4.910228 5.478178 5.054621 3.824149 19 H 4.427621 4.856243 5.579422 5.583552 2.592691 11 12 13 14 15 11 S 0.000000 12 O 1.418913 0.000000 13 O 1.638222 2.891806 0.000000 14 C 3.302009 4.051313 3.801797 0.000000 15 H 3.474577 3.860110 4.378212 1.092661 0.000000 16 H 4.309820 5.048374 4.616469 1.086879 1.736489 17 C 3.861195 5.062432 3.018132 2.932167 3.970646 18 H 4.571912 5.641075 3.978867 2.830897 3.843997 19 H 4.489562 5.689765 3.327086 4.011834 5.030302 16 17 18 19 16 H 0.000000 17 C 2.997684 0.000000 18 H 2.501900 1.092259 0.000000 19 H 4.035390 1.092359 1.747078 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 -1.631924 -0.039251 -0.199848 2 6 0 -0.888431 1.265310 -0.555712 3 6 0 0.508141 -0.199935 1.151054 4 6 0 -0.817237 -0.894733 0.808387 5 6 0 -0.551927 1.921258 0.748038 6 1 0 -1.322713 2.561135 1.189678 7 6 0 0.156114 1.169894 1.623872 8 1 0 -0.117455 1.272140 2.676808 9 1 0 1.086106 -0.730004 1.953712 10 1 0 -1.409791 1.950530 -1.243160 11 16 0 1.424688 -0.072442 -0.445970 12 8 0 2.706448 -0.658268 -0.610933 13 8 0 0.311011 0.839576 -1.228093 14 6 0 -0.778630 -2.237454 0.720810 15 1 0 0.036795 -2.852037 1.109756 16 1 0 -1.637277 -2.900131 0.650883 17 6 0 -2.323073 -0.633179 -1.186702 18 1 0 -2.832768 -1.596832 -1.118782 19 1 0 -2.775783 -0.107647 -2.030573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4375626 1.0481072 0.9345079 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 351.0491900109 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.013619 0.009124 -0.003274 Ang= -1.92 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) = 0.771360846267E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0022 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 -0.004854260 0.030972186 0.040181974 2 6 0.005928346 -0.002814158 -0.010165390 3 6 -0.015395334 0.017554230 -0.029195959 4 6 0.033022020 -0.020197864 0.048988114 5 6 -0.032326552 0.002854160 -0.016409969 6 1 0.024524571 -0.003587574 0.002822962 7 6 -0.024247770 -0.024958895 -0.001820587 8 1 0.017184293 0.019527107 0.001511459 9 1 0.000400852 -0.007204369 0.006246018 10 1 -0.002113335 -0.003342260 0.003939863 11 16 0.020740596 -0.004441313 0.033970623 12 8 -0.009345637 0.003527189 -0.015578559 13 8 -0.001460616 -0.004518184 -0.008210321 14 6 -0.022129874 0.011179901 -0.034255675 15 1 0.005859204 -0.003157030 -0.001355833 16 1 0.009764818 -0.009516017 0.007517686 17 6 -0.017189527 -0.019673289 -0.033789781 18 1 0.005403987 0.009755929 0.002905513 19 1 0.006234216 0.008040250 0.002697862 ------------------------------------------------------------------- Cartesian Forces: Max 0.048988114 RMS 0.017859424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023556510 RMS 0.006991846 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.09D-02 DEPred=-7.90D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-01 DXNew= 8.4853D-01 2.7524D+00 Trust test= 1.02D+00 RLast= 9.17D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00673 0.00983 0.01359 0.01843 0.01935 Eigenvalues --- 0.02211 0.02593 0.02750 0.03010 0.03093 Eigenvalues --- 0.03701 0.03881 0.05130 0.05670 0.06839 Eigenvalues --- 0.07286 0.08984 0.09952 0.11294 0.11813 Eigenvalues --- 0.12391 0.13774 0.15491 0.15768 0.16000 Eigenvalues --- 0.16007 0.16021 0.19172 0.19535 0.20327 Eigenvalues --- 0.21910 0.26670 0.27477 0.27831 0.28059 Eigenvalues --- 0.29007 0.30103 0.31400 0.31494 0.31583 Eigenvalues --- 0.31864 0.36779 0.37134 0.37230 0.37230 Eigenvalues --- 0.37234 0.41905 0.53980 0.63428 0.67443 Eigenvalues --- 0.87105 RFO step: Lambda=-3.49414663D-02 EMin= 6.73369579D-03 Quartic linear search produced a step of 0.96339. Iteration 1 RMS(Cart)= 0.07276398 RMS(Int)= 0.03960117 Iteration 2 RMS(Cart)= 0.03440300 RMS(Int)= 0.00903842 Iteration 3 RMS(Cart)= 0.00161256 RMS(Int)= 0.00889025 Iteration 4 RMS(Cart)= 0.00000417 RMS(Int)= 0.00889025 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00889025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91612 0.00017 -0.02709 0.02674 -0.00116 2.91496 R2 2.93492 -0.02177 -0.09521 -0.02568 -0.11899 2.81593 R3 2.53837 -0.01368 -0.10407 0.05868 -0.04539 2.49298 R4 2.83035 0.00628 -0.01151 0.03708 0.02669 2.85704 R5 2.08207 0.00202 -0.00819 0.01514 0.00695 2.08902 R6 2.72016 0.00021 -0.07922 0.07104 -0.01004 2.71012 R7 2.90108 -0.00718 -0.05894 0.01755 -0.03914 2.86194 R8 2.81811 0.00034 -0.04252 0.03963 -0.00219 2.81592 R9 2.12060 -0.00758 -0.02883 -0.00812 -0.03696 2.08365 R10 3.48796 0.01245 0.15332 -0.05466 0.09805 3.58601 R11 2.54381 -0.01236 -0.11291 0.06918 -0.04374 2.50007 R12 2.06888 -0.00183 0.00102 -0.01423 -0.01322 2.05567 R13 2.55844 -0.00083 0.03498 -0.04838 -0.01130 2.54713 R14 2.06488 -0.00075 -0.00249 -0.00572 -0.00821 2.05668 R15 2.68136 -0.00919 -0.03916 0.01080 -0.02836 2.65300 R16 3.09579 0.00269 0.06425 -0.02673 0.03346 3.12925 R17 2.06483 -0.00423 -0.00772 -0.00621 -0.01393 2.05090 R18 2.05390 -0.00369 -0.00772 -0.00486 -0.01259 2.04132 R19 2.06407 -0.00494 -0.00810 -0.00884 -0.01694 2.04713 R20 2.06426 -0.00441 -0.00690 -0.00785 -0.01474 2.04952 A1 1.94189 0.00173 0.02780 -0.01205 0.01302 1.95491 A2 2.04011 0.00646 0.06797 0.03212 0.08064 2.12075 A3 2.09820 -0.00201 0.01667 0.03509 0.02815 2.12635 A4 1.85225 -0.00030 -0.02095 0.02750 0.01090 1.86315 A5 2.02825 0.00267 0.05399 -0.03566 0.01509 2.04334 A6 1.83295 -0.00378 -0.04970 0.01293 -0.03528 1.79766 A7 1.95742 -0.00033 0.01213 0.00411 0.01237 1.96979 A8 1.92722 0.00403 0.02575 -0.02160 0.00492 1.93214 A9 1.86167 -0.00222 -0.02343 0.01172 -0.01195 1.84972 A10 1.85740 0.00089 -0.01561 0.03767 0.02581 1.88321 A11 1.97200 0.00390 0.03755 0.00550 0.03805 2.01005 A12 1.84091 -0.00479 -0.04315 -0.01451 -0.05622 1.78469 A13 1.90571 0.00013 -0.01182 0.03711 0.02148 1.92719 A14 1.90509 0.00290 0.02241 -0.02738 -0.00272 1.90237 A15 1.97769 -0.00285 0.00886 -0.03684 -0.02854 1.94914 A16 1.92674 0.00525 0.03352 0.00844 0.03872 1.96546 A17 2.12027 -0.00313 0.03095 0.02598 0.02798 2.14825 A18 2.02773 0.00527 0.05151 0.04769 0.07306 2.10079 A19 2.03637 0.00327 0.05824 0.02167 0.05146 2.08783 A20 2.02368 -0.00368 -0.00090 -0.01040 -0.01430 2.00938 A21 2.01706 0.00631 0.07322 0.06084 0.10778 2.12484 A22 2.01321 0.00081 0.01366 0.00852 0.01693 2.03015 A23 2.03820 0.00111 0.05290 0.01591 0.03883 2.07703 A24 2.02697 0.00455 0.06969 0.04830 0.08992 2.11688 A25 2.11841 -0.01910 -0.05598 -0.07235 -0.12737 1.99103 A26 1.68501 -0.00449 -0.06716 0.03390 -0.03409 1.65092 A27 2.47907 0.02356 0.12288 0.03750 0.15973 2.63880 A28 2.10378 0.00104 0.06462 -0.04170 0.02229 2.12607 A29 2.16432 -0.00237 0.03735 -0.02176 -0.00068 2.16364 A30 2.20147 -0.00165 0.06626 -0.04580 0.00422 2.20569 A31 1.84370 0.00749 0.00854 0.06203 0.05403 1.89773 A32 2.19508 -0.00296 0.04925 -0.03884 -0.00682 2.18826 A33 2.17496 -0.00200 0.05037 -0.03466 -0.00153 2.17343 A34 1.85365 0.00813 0.01141 0.06406 0.05806 1.91171 D1 -0.91991 -0.00029 0.02034 -0.01096 0.00696 -0.91296 D2 -3.10922 -0.00149 -0.01600 -0.01351 -0.02996 -3.13918 D3 1.12173 0.00240 0.01548 -0.01715 0.00106 1.12280 D4 2.86042 -0.00780 -0.11349 -0.09848 -0.21660 2.64382 D5 0.67112 -0.00901 -0.14983 -0.10104 -0.25352 0.41760 D6 -1.38111 -0.00511 -0.11834 -0.10468 -0.22250 -1.60361 D7 -0.01101 0.00111 -0.00325 0.03138 0.02883 0.01783 D8 -2.47587 -0.01165 -0.16326 -0.10150 -0.25808 -2.73395 D9 2.46777 0.01248 0.16203 0.12015 0.27494 2.74271 D10 0.00291 -0.00028 0.00203 -0.01273 -0.01198 -0.00907 D11 3.05058 -0.00143 -0.05150 0.03886 -0.00877 3.04181 D12 -0.50572 0.01096 0.21321 0.02109 0.24022 -0.26550 D13 0.60737 -0.01147 -0.20646 -0.03900 -0.25137 0.35600 D14 -2.94894 0.00092 0.05826 -0.05677 -0.00238 -2.95132 D15 -1.49754 -0.01397 -0.22173 -0.12466 -0.34424 -1.84179 D16 0.97055 -0.00320 -0.03548 0.00069 -0.03264 0.93791 D17 0.73450 -0.01100 -0.16034 -0.14704 -0.30742 0.42708 D18 -3.08059 -0.00023 0.02592 -0.02169 0.00418 -3.07641 D19 2.80822 -0.01131 -0.16507 -0.14408 -0.31110 2.49712 D20 -1.00687 -0.00055 0.02119 -0.01872 0.00051 -1.00636 D21 -1.08979 0.00134 0.00680 0.00939 0.01403 -1.07576 D22 0.89992 0.00085 -0.03153 0.03823 0.01041 0.91032 D23 3.03103 0.00142 -0.01602 0.03792 0.02082 3.05185 D24 0.95069 -0.00155 -0.01016 -0.05026 -0.05837 0.89232 D25 -2.82832 0.00688 0.13019 0.06666 0.20109 -2.62723 D26 3.04191 0.00147 -0.01277 0.02348 0.01181 3.05372 D27 -0.73710 0.00989 0.12758 0.14040 0.27126 -0.46583 D28 -1.07184 -0.00303 -0.00753 -0.02944 -0.04032 -1.11217 D29 1.43234 0.00539 0.13281 0.08748 0.21913 1.65147 D30 -1.00357 0.00432 0.02442 0.04393 0.06645 -0.93712 D31 1.47010 0.01520 0.21370 0.16511 0.37679 1.84688 D32 -3.13728 -0.00098 -0.00470 -0.00628 -0.01052 3.13539 D33 -0.66361 0.00991 0.18458 0.11490 0.29982 -0.36380 D34 0.97531 0.00058 -0.02272 0.03327 0.01285 0.98817 D35 -2.83421 0.01147 0.16657 0.15445 0.32319 -2.51102 D36 -2.11805 -0.00068 -0.01500 -0.00577 -0.01292 -2.13097 D37 1.05539 -0.00046 -0.01083 0.01465 0.00594 1.06133 D38 2.17551 -0.00062 0.01415 -0.02938 -0.01372 2.16179 D39 -0.93423 -0.00040 0.01832 -0.00896 0.00514 -0.92910 D40 0.04781 -0.00096 0.00751 -0.03219 -0.02005 0.02776 D41 -3.06193 -0.00073 0.01167 -0.01177 -0.00119 -3.06313 D42 2.70383 0.00534 0.01432 0.12426 0.14170 2.84552 D43 -0.89970 0.01749 0.26125 0.12283 0.38968 -0.51002 D44 0.27522 -0.00785 -0.14576 -0.00123 -0.15258 0.12264 D45 2.95488 0.00431 0.10118 -0.00265 0.09540 3.05028 D46 0.01035 -0.00085 0.00184 -0.01738 -0.01527 -0.00492 D47 -2.46771 -0.01033 -0.17825 -0.12522 -0.31245 -2.78015 D48 2.48594 0.00867 0.17943 0.09174 0.28042 2.76636 D49 0.00788 -0.00081 -0.00066 -0.01610 -0.01676 -0.00887 D50 0.02484 -0.00012 0.00783 -0.01640 -0.00881 0.01603 D51 -3.07254 0.00205 0.01974 0.01604 0.04316 -3.02938 Item Value Threshold Converged? Maximum Force 0.023557 0.000450 NO RMS Force 0.006992 0.000300 NO Maximum Displacement 0.310443 0.001800 NO RMS Displacement 0.096010 0.001200 NO Predicted change in Energy=-5.622509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.761448 0.510897 0.045122 2 6 0 3.273430 0.426964 -0.248586 3 6 0 2.369633 2.918910 -0.239721 4 6 0 1.272826 1.918554 0.060175 5 6 0 3.516589 1.220758 -1.512132 6 1 0 3.711538 0.698377 -2.446182 7 6 0 3.054205 2.486672 -1.490716 8 1 0 2.866666 3.035580 -2.411599 9 1 0 2.037855 3.966952 -0.325161 10 1 0 3.724321 -0.581820 -0.281691 11 16 0 3.549574 2.674494 1.226232 12 8 0 3.779793 3.838599 1.976438 13 8 0 3.858941 1.084201 0.883645 14 6 0 0.179994 2.296863 0.702736 15 1 0 -0.051581 3.327835 0.950378 16 1 0 -0.691715 1.689210 0.897029 17 6 0 1.129604 -0.451854 0.688748 18 1 0 0.093884 -0.420339 1.004684 19 1 0 1.527797 -1.447681 0.850100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542531 0.000000 3 C 2.499911 2.650797 0.000000 4 C 1.490127 2.514477 1.514475 0.000000 5 C 2.451421 1.511881 2.412106 2.827285 0.000000 6 H 3.169321 2.257217 3.405870 3.703779 1.087813 7 C 2.816684 2.415232 1.490120 2.429266 1.347885 8 H 3.692020 3.413058 2.231078 3.146068 2.127209 9 H 3.486808 3.750204 1.102619 2.220290 3.337234 10 H 2.270178 1.105461 3.753938 3.518320 2.192356 11 S 3.045253 2.702358 1.897635 2.667343 3.100496 12 O 4.344801 4.104435 2.783117 3.693714 4.369495 13 O 2.330510 1.434131 2.616514 2.839409 2.423964 14 C 2.474495 3.737765 2.463673 1.322982 4.146867 15 H 3.470116 4.572556 2.728705 2.128987 4.820328 16 H 2.851697 4.316026 3.489443 2.147637 4.871686 17 C 1.319231 2.499381 3.709687 2.456512 3.652287 18 H 2.137458 3.521097 4.228258 2.784317 4.554390 19 H 2.130402 2.787228 4.578594 3.467064 4.081177 6 7 8 9 10 6 H 0.000000 7 C 2.131431 0.000000 8 H 2.485462 1.088346 0.000000 9 H 4.240699 2.140728 2.430557 0.000000 10 H 2.514774 3.365477 4.284584 4.851534 0.000000 11 S 4.173476 2.768118 3.718947 2.522413 3.592764 12 O 5.424502 3.791483 4.553407 2.889322 4.964104 13 O 3.355345 2.872650 3.956150 3.617710 2.037586 14 C 4.994261 3.620545 4.178874 2.701373 4.670992 15 H 5.710669 4.038862 4.461443 2.530062 5.573225 16 H 5.616712 4.513224 5.042005 3.759310 5.103757 17 C 4.221042 4.133895 4.979130 4.623719 2.773301 18 H 5.123224 4.841615 5.594881 4.979542 3.854985 19 H 4.498863 4.825814 5.703585 5.564140 2.618279 11 12 13 14 15 11 S 0.000000 12 O 1.403905 0.000000 13 O 1.655930 2.964315 0.000000 14 C 3.430848 4.117987 3.877877 0.000000 15 H 3.670322 3.999138 4.508939 1.085291 0.000000 16 H 4.366657 5.077340 4.590718 1.080218 1.760031 17 C 3.989886 5.204770 3.137950 2.908161 3.968588 18 H 4.644229 5.715661 4.056346 2.735284 3.751389 19 H 4.606668 5.855329 3.441771 3.982449 5.030909 16 17 18 19 16 H 0.000000 17 C 2.818641 0.000000 18 H 2.253654 1.083293 0.000000 19 H 3.842984 1.084558 1.770716 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 -1.574393 -0.011823 -0.238878 2 6 0 -0.845565 1.324565 -0.488433 3 6 0 0.509597 -0.296611 1.112207 4 6 0 -0.793070 -0.916296 0.651032 5 6 0 -0.488028 1.886018 0.869036 6 1 0 -1.051290 2.726485 1.268647 7 6 0 0.203625 1.050980 1.669737 8 1 0 0.229311 1.194119 2.748323 9 1 0 1.080696 -0.894224 1.841916 10 1 0 -1.353557 2.061153 -1.137606 11 16 0 1.456951 -0.089727 -0.518970 12 8 0 2.696203 -0.748736 -0.549141 13 8 0 0.334228 0.921148 -1.197004 14 6 0 -0.949981 -2.229886 0.663028 15 1 0 -0.232466 -2.922394 1.091351 16 1 0 -1.857331 -2.768857 0.432603 17 6 0 -2.473628 -0.475367 -1.085562 18 1 0 -2.957714 -1.442218 -1.019341 19 1 0 -2.943653 0.112790 -1.866210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4573709 1.0334721 0.9129838 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 350.9624980354 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999432 -0.023201 -0.006868 0.023461 Ang= -3.86 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) = 0.203676581380E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0006 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 0.015178183 0.015451019 0.007902957 2 6 -0.001616349 -0.000625917 -0.012815422 3 6 -0.001201798 0.007276737 -0.014286064 4 6 0.026706415 -0.000461022 0.014020912 5 6 -0.017858261 -0.001601114 -0.004826396 6 1 0.012511716 0.000387722 0.006162975 7 6 -0.011829635 -0.012674994 -0.002950261 8 1 0.010409244 0.008548499 0.004776798 9 1 -0.002583276 -0.000037279 0.004555049 10 1 -0.003655127 -0.000763507 0.002293645 11 16 0.009384067 -0.025301283 0.006599752 12 8 -0.003876682 0.014122699 -0.004297456 13 8 0.004008213 0.009809782 -0.000979620 14 6 -0.029932653 0.014482368 -0.006403153 15 1 0.001892868 0.000284780 -0.001363439 16 1 0.004412862 -0.005127406 0.004581874 17 6 -0.015701944 -0.029177441 -0.005394452 18 1 0.000751532 0.003892775 0.001917215 19 1 0.003000625 0.001513581 0.000505088 ------------------------------------------------------------------- Cartesian Forces: Max 0.029932653 RMS 0.010647319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021620988 RMS 0.004961921 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.68D-02 DEPred=-5.62D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.33D+00 DXNew= 1.4270D+00 3.9820D+00 Trust test= 1.01D+00 RLast= 1.33D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00628 0.00925 0.00942 0.01326 0.01519 Eigenvalues --- 0.01778 0.02499 0.02737 0.02754 0.02813 Eigenvalues --- 0.03115 0.03822 0.04883 0.05273 0.07149 Eigenvalues --- 0.07541 0.08459 0.10103 0.11774 0.12698 Eigenvalues --- 0.13985 0.14969 0.15868 0.16000 0.16008 Eigenvalues --- 0.16024 0.17583 0.18555 0.19796 0.22610 Eigenvalues --- 0.23030 0.26577 0.27697 0.27856 0.28064 Eigenvalues --- 0.29919 0.30327 0.31396 0.31536 0.31582 Eigenvalues --- 0.32053 0.36945 0.37218 0.37230 0.37232 Eigenvalues --- 0.37260 0.41697 0.53979 0.63284 0.71851 Eigenvalues --- 0.87794 RFO step: Lambda=-1.97633419D-02 EMin= 6.27943331D-03 Quartic linear search produced a step of 0.78816. Iteration 1 RMS(Cart)= 0.08303511 RMS(Int)= 0.04634702 Iteration 2 RMS(Cart)= 0.03550278 RMS(Int)= 0.01083843 Iteration 3 RMS(Cart)= 0.00207648 RMS(Int)= 0.01062109 Iteration 4 RMS(Cart)= 0.00000952 RMS(Int)= 0.01062109 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.01062109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91496 -0.00178 -0.00092 -0.01937 -0.02315 2.89181 R2 2.81593 0.00945 -0.09379 0.08489 -0.01105 2.80488 R3 2.49298 0.02162 -0.03577 0.06766 0.03189 2.52487 R4 2.85704 -0.00335 0.02104 -0.03191 -0.00687 2.85017 R5 2.08902 -0.00086 0.00548 -0.00745 -0.00197 2.08705 R6 2.71012 0.00550 -0.00792 0.02793 0.01856 2.72867 R7 2.86194 0.00007 -0.03085 0.00577 -0.02378 2.83816 R8 2.81592 -0.00224 -0.00172 -0.00839 -0.00775 2.80817 R9 2.08365 0.00039 -0.02913 0.01558 -0.01355 2.07010 R10 3.58601 0.00206 0.07728 -0.03961 0.03579 3.62180 R11 2.50007 0.02073 -0.03447 0.06544 0.03097 2.53104 R12 2.05567 -0.00324 -0.01042 -0.00511 -0.01553 2.04014 R13 2.54713 -0.00230 -0.00891 0.02037 0.01886 2.56599 R14 2.05668 -0.00152 -0.00647 0.00001 -0.00646 2.05022 R15 2.65300 0.00878 -0.02235 0.02781 0.00546 2.65846 R16 3.12925 -0.00637 0.02637 -0.02857 -0.00719 3.12206 R17 2.05090 -0.00044 -0.01098 0.00178 -0.00920 2.04170 R18 2.04132 0.00015 -0.00992 0.00422 -0.00570 2.03562 R19 2.04713 -0.00005 -0.01335 0.00517 -0.00818 2.03895 R20 2.04952 -0.00021 -0.01162 0.00344 -0.00818 2.04134 A1 1.95491 -0.00251 0.01026 -0.00996 -0.00272 1.95219 A2 2.12075 -0.00241 0.06356 -0.02637 0.01328 2.13403 A3 2.12635 0.00681 0.02219 0.05553 0.05486 2.18121 A4 1.86315 0.00291 0.00859 0.01267 0.02778 1.89093 A5 2.04334 -0.00236 0.01190 -0.03191 -0.02566 2.01768 A6 1.79766 0.00192 -0.02781 0.03802 0.01363 1.81129 A7 1.96979 0.00008 0.00975 0.01015 0.01693 1.98672 A8 1.93214 -0.00291 0.00388 -0.03910 -0.03548 1.89666 A9 1.84972 0.00022 -0.00942 0.00928 -0.00114 1.84858 A10 1.88321 0.00253 0.02034 0.01326 0.03809 1.92130 A11 2.01005 -0.00092 0.02999 -0.01748 0.00264 2.01269 A12 1.78469 -0.00012 -0.04431 0.01314 -0.02731 1.75738 A13 1.92719 0.00186 0.01693 0.02911 0.04258 1.96976 A14 1.90237 -0.00307 -0.00215 -0.03512 -0.03680 1.86557 A15 1.94914 -0.00056 -0.02250 -0.00612 -0.02894 1.92020 A16 1.96546 -0.00110 0.03052 -0.01103 0.01678 1.98224 A17 2.14825 0.00303 0.02205 0.03277 0.02416 2.17241 A18 2.10079 0.00000 0.05758 -0.00778 0.01996 2.12075 A19 2.08783 -0.00226 0.04056 -0.01185 -0.01139 2.07644 A20 2.00938 0.00114 -0.01127 0.00893 -0.00756 2.00182 A21 2.12484 0.00300 0.08495 0.03400 0.07966 2.20450 A22 2.03015 0.00037 0.01335 -0.00086 0.00622 2.03636 A23 2.07703 -0.00173 0.03060 -0.00675 -0.01490 2.06214 A24 2.11688 0.00310 0.07087 0.03447 0.06721 2.18409 A25 1.99103 -0.01673 -0.10039 -0.04358 -0.13932 1.85171 A26 1.65092 0.00167 -0.02687 0.02998 0.00061 1.65153 A27 2.63880 0.01490 0.12589 0.01059 0.13282 2.77162 A28 2.12607 -0.00101 0.01757 -0.01716 -0.00122 2.12485 A29 2.16364 -0.00040 -0.00054 -0.00379 -0.01259 2.15105 A30 2.20569 -0.00326 0.00333 -0.02983 -0.03477 2.17092 A31 1.89773 0.00436 0.04259 0.02822 0.06253 1.96027 A32 2.18826 -0.00180 -0.00537 -0.01410 -0.02678 2.16148 A33 2.17343 -0.00159 -0.00120 -0.01387 -0.02237 2.15106 A34 1.91171 0.00386 0.04576 0.02004 0.05849 1.97020 D1 -0.91296 0.00094 0.00548 -0.00223 0.00101 -0.91195 D2 -3.13918 0.00011 -0.02361 -0.00250 -0.02627 3.11773 D3 1.12280 -0.00027 0.00084 -0.02369 -0.02105 1.10175 D4 2.64382 -0.00533 -0.17072 -0.06284 -0.23299 2.41083 D5 0.41760 -0.00616 -0.19981 -0.06312 -0.26027 0.15733 D6 -1.60361 -0.00654 -0.17536 -0.08430 -0.25504 -1.85865 D7 0.01783 0.00083 0.02273 0.00763 0.03128 0.04911 D8 -2.73395 -0.00429 -0.20341 -0.02735 -0.22608 -2.96003 D9 2.74271 0.00460 0.21670 0.04608 0.26096 3.00367 D10 -0.00907 -0.00052 -0.00944 0.01110 0.00360 -0.00547 D11 3.04181 -0.00045 -0.00692 0.04188 0.04012 3.08193 D12 -0.26550 0.00377 0.18933 -0.02309 0.17158 -0.09392 D13 0.35600 -0.00485 -0.19812 -0.00665 -0.21011 0.14589 D14 -2.95132 -0.00063 -0.00187 -0.07162 -0.07864 -3.02996 D15 -1.84179 -0.00533 -0.27132 -0.08070 -0.34195 -2.18373 D16 0.93791 0.00067 -0.02572 0.01500 -0.00951 0.92840 D17 0.42708 -0.00604 -0.24230 -0.10499 -0.34008 0.08700 D18 -3.07641 -0.00004 0.00330 -0.00929 -0.00765 -3.08405 D19 2.49712 -0.00772 -0.24520 -0.11333 -0.35491 2.14221 D20 -1.00636 -0.00172 0.00040 -0.01763 -0.02248 -1.02884 D21 -1.07576 -0.00113 0.01106 0.02614 0.03417 -1.04159 D22 0.91032 0.00197 0.00820 0.04388 0.05772 0.96805 D23 3.05185 0.00050 0.01641 0.03932 0.05724 3.10909 D24 0.89232 -0.00263 -0.04600 -0.01778 -0.06312 0.82920 D25 -2.62723 0.00309 0.15849 0.02631 0.18678 -2.44045 D26 3.05372 0.00114 0.00931 0.01842 0.02851 3.08223 D27 -0.46583 0.00687 0.21380 0.06251 0.27841 -0.18742 D28 -1.11217 -0.00013 -0.03178 0.01042 -0.02336 -1.13552 D29 1.65147 0.00560 0.17271 0.05451 0.22654 1.87802 D30 -0.93712 0.00149 0.05237 0.01482 0.06744 -0.86968 D31 1.84688 0.00718 0.29697 0.10015 0.38996 2.23684 D32 3.13539 -0.00040 -0.00829 0.00781 0.00201 3.13740 D33 -0.36380 0.00530 0.23630 0.09314 0.32453 -0.03927 D34 0.98817 0.00114 0.01013 0.01992 0.03596 1.02412 D35 -2.51102 0.00683 0.25472 0.10525 0.35848 -2.15254 D36 -2.13097 0.00069 -0.01018 -0.01928 -0.01271 -2.14369 D37 1.06133 0.00149 0.00468 0.01106 0.01546 1.07679 D38 2.16179 -0.00091 -0.01082 -0.02672 -0.02929 2.13250 D39 -0.92910 -0.00010 0.00405 0.00362 -0.00112 -0.93021 D40 0.02776 -0.00078 -0.01580 -0.03526 -0.03972 -0.01196 D41 -3.06313 0.00002 -0.00094 -0.00492 -0.01154 -3.07467 D42 2.84552 0.00326 0.11168 0.07108 0.18583 3.03135 D43 -0.51002 0.00833 0.30713 0.03895 0.34946 -0.16056 D44 0.12264 -0.00208 -0.12026 0.03321 -0.09042 0.03222 D45 3.05028 0.00299 0.07519 0.00108 0.07321 3.12349 D46 -0.00492 -0.00043 -0.01204 -0.01311 -0.02485 -0.02976 D47 -2.78015 -0.00519 -0.24626 -0.09126 -0.35338 -3.13354 D48 2.76636 0.00450 0.22102 0.07424 0.31349 3.07985 D49 -0.00887 -0.00025 -0.01321 -0.00391 -0.01505 -0.02393 D50 0.01603 -0.00118 -0.00694 -0.03064 -0.03624 -0.02021 D51 -3.02938 0.00368 0.03402 0.03078 0.07852 -2.95086 Item Value Threshold Converged? Maximum Force 0.021621 0.000450 NO RMS Force 0.004962 0.000300 NO Maximum Displacement 0.430765 0.001800 NO RMS Displacement 0.106771 0.001200 NO Predicted change in Energy=-2.573398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765520 0.517601 0.169627 2 6 0 3.237184 0.414995 -0.237111 3 6 0 2.344062 2.916045 -0.223547 4 6 0 1.299457 1.926327 0.206489 5 6 0 3.429515 1.183176 -1.520744 6 1 0 3.867097 0.680798 -2.370254 7 6 0 2.984520 2.465597 -1.486548 8 1 0 3.031676 3.165218 -2.314421 9 1 0 2.012787 3.959460 -0.262978 10 1 0 3.655450 -0.606860 -0.261657 11 16 0 3.641231 2.691688 1.169389 12 8 0 3.815324 3.961889 1.748487 13 8 0 3.935703 1.103423 0.822667 14 6 0 0.126710 2.323682 0.717058 15 1 0 -0.151400 3.362221 0.823850 16 1 0 -0.660323 1.655753 1.024978 17 6 0 1.081812 -0.527931 0.643526 18 1 0 0.060576 -0.472233 0.987240 19 1 0 1.487903 -1.527677 0.693447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530281 0.000000 3 C 2.498365 2.655767 0.000000 4 C 1.484278 2.497136 1.501890 0.000000 5 C 2.463579 1.508246 2.421520 2.841259 0.000000 6 H 3.300644 2.240031 3.453160 3.844960 1.079597 7 C 2.832589 2.414518 1.486022 2.448800 1.357863 8 H 3.844935 3.452706 2.215097 3.300065 2.171794 9 H 3.477741 3.750073 1.095451 2.205192 3.361078 10 H 2.241039 1.104417 3.759262 3.490974 2.200132 11 S 3.040472 2.706442 1.916574 2.645158 3.091480 12 O 4.307855 4.105764 2.673447 3.584810 4.307895 13 O 2.340800 1.443951 2.629351 2.829601 2.398784 14 C 2.499462 3.772078 2.480379 1.339368 4.149341 15 H 3.492055 4.614572 2.742890 2.132583 4.802948 16 H 2.812780 4.280527 3.489052 2.140998 4.840538 17 C 1.336104 2.512023 3.769093 2.502349 3.622659 18 H 2.134267 3.518103 4.261542 2.810246 4.514434 19 H 2.129465 2.774869 4.617418 3.493248 4.002652 6 7 8 9 10 6 H 0.000000 7 C 2.178390 0.000000 8 H 2.621715 1.084928 0.000000 9 H 4.316098 2.161716 2.424330 0.000000 10 H 2.479726 3.374981 4.339529 4.852795 0.000000 11 S 4.077225 2.745248 3.568294 2.512121 3.595625 12 O 5.266143 3.659860 4.213788 2.700951 4.993967 13 O 3.221500 2.844775 3.861294 3.610150 2.044351 14 C 5.120650 3.611523 4.282158 2.682075 4.690199 15 H 5.791428 3.996982 4.474319 2.494312 5.605714 16 H 5.742444 4.499832 5.202013 3.756516 5.039915 17 C 4.278049 4.137477 5.117692 4.671738 2.729322 18 H 5.204983 4.826999 5.741033 5.001407 3.808016 19 H 4.463652 4.789413 5.783924 5.594544 2.541335 11 12 13 14 15 11 S 0.000000 12 O 1.406795 0.000000 13 O 1.652125 3.007068 0.000000 14 C 3.562568 4.165746 4.001077 0.000000 15 H 3.866919 4.116971 4.669752 1.080422 0.000000 16 H 4.426894 5.086566 4.633515 1.077203 1.792063 17 C 4.146457 5.371360 3.292128 3.008210 4.084925 18 H 4.781701 5.859955 4.186453 2.809718 3.843783 19 H 4.760923 6.055190 3.595986 4.084896 5.159013 16 17 18 19 16 H 0.000000 17 C 2.819400 0.000000 18 H 2.247097 1.078965 0.000000 19 H 3.854739 1.080229 1.799316 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 -1.554724 0.029822 -0.261945 2 6 0 -0.826333 1.374256 -0.322806 3 6 0 0.531468 -0.473336 1.017298 4 6 0 -0.760783 -0.996532 0.458704 5 6 0 -0.414699 1.754873 1.077370 6 1 0 -0.720681 2.712773 1.470221 7 6 0 0.295560 0.804646 1.737970 8 1 0 0.669220 0.896809 2.752343 9 1 0 1.112989 -1.192126 1.604825 10 1 0 -1.352812 2.178110 -0.867210 11 16 0 1.466376 -0.037338 -0.597976 12 8 0 2.667867 -0.768254 -0.562621 13 8 0 0.361552 1.087324 -1.091956 14 6 0 -1.059510 -2.301782 0.490179 15 1 0 -0.416310 -3.046024 0.937068 16 1 0 -1.977693 -2.724858 0.118274 17 6 0 -2.659279 -0.215899 -0.972405 18 1 0 -3.162661 -1.170082 -0.989862 19 1 0 -3.159616 0.533949 -1.567624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4806355 1.0188430 0.8874080 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 350.3006640135 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998082 -0.056814 -0.015597 0.019030 Ang= -7.10 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) = -0.554407784927E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077544 -0.003195531 0.008717841 2 6 -0.004048373 -0.000809976 -0.007680324 3 6 0.001198259 -0.002993022 -0.007503803 4 6 -0.004472156 0.002724272 0.008271835 5 6 -0.006479879 0.014188928 0.001640720 6 1 0.001310403 0.002198148 0.001059216 7 6 0.005341082 -0.014374950 -0.000555251 8 1 0.001996859 -0.001099619 0.000933625 9 1 -0.002779568 0.003009462 0.001525995 10 1 -0.001043513 -0.000428475 0.001564084 11 16 0.005516487 -0.025968403 0.002204401 12 8 0.000326606 0.014288199 -0.000197373 13 8 0.002402542 0.012526531 0.000745519 14 6 -0.000194459 0.000522093 -0.005413910 15 1 -0.000125914 0.000227242 -0.000757429 16 1 0.000606730 -0.001583583 0.001628830 17 6 0.000865337 0.000612289 -0.006645966 18 1 -0.000684439 0.000575272 0.000751029 19 1 0.000186451 -0.000418877 -0.000289037 ------------------------------------------------------------------- Cartesian Forces: Max 0.025968403 RMS 0.005927601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016672223 RMS 0.002902347 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.59D-02 DEPred=-2.57D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 2.4000D+00 4.0254D+00 Trust test= 1.01D+00 RLast= 1.34D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00610 0.00770 0.00928 0.01095 0.01450 Eigenvalues --- 0.01608 0.02312 0.02663 0.02745 0.02790 Eigenvalues --- 0.02970 0.03801 0.04760 0.04896 0.07488 Eigenvalues --- 0.07786 0.07832 0.10656 0.11433 0.12859 Eigenvalues --- 0.15096 0.15970 0.16000 0.16002 0.16020 Eigenvalues --- 0.16490 0.17167 0.18959 0.19952 0.24372 Eigenvalues --- 0.24760 0.26520 0.27708 0.27795 0.28287 Eigenvalues --- 0.29815 0.30362 0.31402 0.31536 0.31584 Eigenvalues --- 0.32016 0.37099 0.37229 0.37230 0.37232 Eigenvalues --- 0.37911 0.42321 0.53978 0.63656 0.71905 Eigenvalues --- 0.87508 RFO step: Lambda=-4.26880985D-03 EMin= 6.10386473D-03 Quartic linear search produced a step of 0.32371. Iteration 1 RMS(Cart)= 0.06164270 RMS(Int)= 0.00549024 Iteration 2 RMS(Cart)= 0.00467384 RMS(Int)= 0.00332493 Iteration 3 RMS(Cart)= 0.00010360 RMS(Int)= 0.00332415 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00332415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89181 0.00042 -0.00749 -0.00016 -0.00868 2.88313 R2 2.80488 0.00085 -0.00358 -0.01443 -0.01903 2.78585 R3 2.52487 -0.00298 0.01032 -0.02510 -0.01477 2.51010 R4 2.85017 -0.00093 -0.00222 -0.00395 -0.00408 2.84609 R5 2.08705 -0.00003 -0.00064 0.00012 -0.00052 2.08652 R6 2.72867 0.00447 0.00601 0.00971 0.01562 2.74429 R7 2.83816 0.00306 -0.00770 0.00475 -0.00260 2.83556 R8 2.80817 -0.00059 -0.00251 -0.00470 -0.00696 2.80121 R9 2.07010 0.00365 -0.00438 0.01066 0.00628 2.07638 R10 3.62180 0.00344 0.01159 0.01814 0.02868 3.65047 R11 2.53104 -0.00223 0.01002 -0.02427 -0.01425 2.51679 R12 2.04014 -0.00133 -0.00503 -0.00302 -0.00804 2.03210 R13 2.56599 -0.01667 0.00610 -0.04785 -0.03901 2.52698 R14 2.05022 -0.00133 -0.00209 -0.00415 -0.00624 2.04398 R15 2.65846 0.01286 0.00177 0.01399 0.01576 2.67422 R16 3.12206 -0.01013 -0.00233 -0.01238 -0.01621 3.10585 R17 2.04170 0.00018 -0.00298 -0.00105 -0.00402 2.03768 R18 2.03562 0.00100 -0.00184 0.00181 -0.00003 2.03558 R19 2.03895 0.00092 -0.00265 0.00130 -0.00134 2.03760 R20 2.04134 0.00044 -0.00265 -0.00011 -0.00276 2.03858 A1 1.95219 -0.00149 -0.00088 0.00112 -0.00190 1.95029 A2 2.13403 0.00009 0.00430 0.00979 0.00409 2.13811 A3 2.18121 0.00180 0.01776 0.00565 0.01349 2.19470 A4 1.89093 0.00137 0.00899 0.01126 0.02229 1.91323 A5 2.01768 -0.00201 -0.00831 -0.00837 -0.01900 1.99869 A6 1.81129 0.00325 0.00441 0.01577 0.02266 1.83394 A7 1.98672 0.00120 0.00548 0.00882 0.01416 2.00088 A8 1.89666 -0.00360 -0.01149 -0.02388 -0.03687 1.85979 A9 1.84858 -0.00031 -0.00037 -0.00545 -0.00609 1.84249 A10 1.92130 0.00172 0.01233 0.01539 0.02867 1.94997 A11 2.01269 -0.00237 0.00085 -0.01471 -0.01748 1.99521 A12 1.75738 0.00245 -0.00884 0.01050 0.00364 1.76102 A13 1.96976 0.00146 0.01378 0.00511 0.01922 1.98898 A14 1.86557 -0.00345 -0.01191 -0.01744 -0.03031 1.83527 A15 1.92020 0.00007 -0.00937 0.00067 -0.00867 1.91153 A16 1.98224 -0.00283 0.00543 -0.00989 -0.00393 1.97831 A17 2.17241 0.00058 0.00782 0.00026 -0.00130 2.17112 A18 2.12075 0.00248 0.00646 0.01593 0.01299 2.13374 A19 2.07644 0.00008 -0.00369 0.00650 -0.00584 2.07060 A20 2.00182 0.00222 -0.00245 0.00386 0.00010 2.00191 A21 2.20450 -0.00229 0.02579 -0.01139 0.00539 2.20989 A22 2.03636 0.00097 0.00201 0.00243 0.00211 2.03847 A23 2.06214 0.00071 -0.00482 0.00705 -0.00497 2.05717 A24 2.18409 -0.00167 0.02176 -0.01119 0.00332 2.18741 A25 1.85171 -0.00604 -0.04510 -0.03100 -0.07178 1.77993 A26 1.65153 -0.00028 0.00020 -0.00872 -0.00898 1.64255 A27 2.77162 0.00612 0.04299 0.03403 0.07222 2.84384 A28 2.12485 -0.00035 -0.00039 -0.00118 -0.00255 2.12230 A29 2.15105 0.00045 -0.00407 0.00177 -0.00375 2.14730 A30 2.17092 -0.00138 -0.01126 -0.00727 -0.01997 2.15095 A31 1.96027 0.00096 0.02024 0.00582 0.02462 1.98489 A32 2.16148 -0.00047 -0.00867 -0.00349 -0.01294 2.14854 A33 2.15106 0.00010 -0.00724 0.00140 -0.00663 2.14442 A34 1.97020 0.00038 0.01893 0.00187 0.02002 1.99022 D1 -0.91195 0.00170 0.00033 0.01177 0.01131 -0.90063 D2 3.11773 0.00047 -0.00851 -0.00353 -0.01236 3.10538 D3 1.10175 -0.00024 -0.00681 -0.00294 -0.00982 1.09193 D4 2.41083 -0.00074 -0.07542 -0.08287 -0.15673 2.25410 D5 0.15733 -0.00196 -0.08425 -0.09818 -0.18040 -0.02307 D6 -1.85865 -0.00268 -0.08256 -0.09759 -0.17787 -2.03652 D7 0.04911 0.00020 0.01013 0.00090 0.01126 0.06037 D8 -2.96003 -0.00185 -0.07318 -0.05363 -0.12572 -3.08575 D9 3.00367 0.00249 0.08448 0.09909 0.18463 -3.09488 D10 -0.00547 0.00044 0.00117 0.04456 0.04765 0.04218 D11 3.08193 0.00070 0.01299 0.04624 0.06049 -3.14077 D12 -0.09392 0.00095 0.05554 0.03776 0.09456 0.00064 D13 0.14589 -0.00169 -0.06801 -0.06075 -0.13002 0.01586 D14 -3.02996 -0.00144 -0.02546 -0.06923 -0.09595 -3.12591 D15 -2.18373 0.00002 -0.11069 0.02670 -0.08071 -2.26444 D16 0.92840 0.00049 -0.00308 -0.00912 -0.01153 0.91688 D17 0.08700 -0.00057 -0.11009 0.03209 -0.07544 0.01156 D18 -3.08405 -0.00010 -0.00248 -0.00374 -0.00625 -3.09031 D19 2.14221 -0.00267 -0.11489 0.01451 -0.09934 2.04287 D20 -1.02884 -0.00220 -0.00728 -0.02131 -0.03015 -1.05899 D21 -1.04159 -0.00086 0.01106 0.01306 0.02251 -1.01908 D22 0.96805 0.00074 0.01869 0.02333 0.04249 1.01054 D23 3.10909 -0.00001 0.01853 0.01741 0.03601 -3.13808 D24 0.82920 -0.00169 -0.02043 -0.01187 -0.03195 0.79725 D25 -2.44045 0.00015 0.06046 0.03959 0.10052 -2.33993 D26 3.08223 -0.00013 0.00923 -0.00336 0.00632 3.08855 D27 -0.18742 0.00171 0.09012 0.04810 0.13879 -0.04863 D28 -1.13552 0.00040 -0.00756 -0.00276 -0.00981 -1.14533 D29 1.87802 0.00224 0.07333 0.04871 0.12266 2.00068 D30 -0.86968 -0.00011 0.02183 0.00779 0.03024 -0.83944 D31 2.23684 0.00013 0.12623 -0.04281 0.08210 2.31894 D32 3.13740 0.00044 0.00065 0.01037 0.01188 -3.13391 D33 -0.03927 0.00068 0.10505 -0.04023 0.06374 0.02447 D34 1.02412 0.00179 0.01164 0.01821 0.03167 1.05579 D35 -2.15254 0.00203 0.11604 -0.03239 0.08353 -2.06901 D36 -2.14369 0.00116 -0.00412 -0.01220 -0.00639 -2.15008 D37 1.07679 0.00136 0.00500 0.01061 0.01408 1.09087 D38 2.13250 -0.00056 -0.00948 -0.02750 -0.02877 2.10373 D39 -0.93021 -0.00036 -0.00036 -0.00469 -0.00829 -0.93850 D40 -0.01196 -0.00021 -0.01286 -0.02314 -0.02841 -0.04037 D41 -3.07467 -0.00001 -0.00374 -0.00033 -0.00794 -3.08261 D42 3.03135 0.00156 0.06015 0.05279 0.11359 -3.13825 D43 -0.16056 0.00239 0.11312 0.06132 0.17507 0.01451 D44 0.03222 -0.00026 -0.02927 -0.00389 -0.03379 -0.00157 D45 3.12349 0.00058 0.02370 0.00463 0.02769 -3.13200 D46 -0.02976 -0.00011 -0.00804 -0.00113 -0.00871 -0.03847 D47 -3.13354 -0.00043 -0.11439 0.05300 -0.06472 3.08493 D48 3.07985 0.00045 0.10148 -0.03964 0.06672 -3.13662 D49 -0.02393 0.00014 -0.00487 0.01448 0.01071 -0.01322 D50 -0.02021 -0.00052 -0.01173 -0.01323 -0.02377 -0.04398 D51 -2.95086 0.00377 0.02542 0.06927 0.10238 -2.84848 Item Value Threshold Converged? Maximum Force 0.016672 0.000450 NO RMS Force 0.002902 0.000300 NO Maximum Displacement 0.255460 0.001800 NO RMS Displacement 0.061541 0.001200 NO Predicted change in Energy=-3.880438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.776344 0.526724 0.257399 2 6 0 3.225624 0.420625 -0.207417 3 6 0 2.341080 2.903503 -0.201137 4 6 0 1.316818 1.926908 0.297554 5 6 0 3.400033 1.179316 -1.496705 6 1 0 3.879221 0.686697 -2.323785 7 6 0 2.968036 2.444399 -1.463467 8 1 0 3.054425 3.156321 -2.273172 9 1 0 1.996545 3.946527 -0.227616 10 1 0 3.628668 -0.607249 -0.219975 11 16 0 3.714326 2.711206 1.143805 12 8 0 3.850689 4.038145 1.616291 13 8 0 3.997566 1.129674 0.797711 14 6 0 0.115552 2.312569 0.724167 15 1 0 -0.198967 3.343831 0.741233 16 1 0 -0.628292 1.626422 1.093256 17 6 0 1.054404 -0.536827 0.592069 18 1 0 0.029535 -0.473085 0.921025 19 1 0 1.443197 -1.542532 0.558263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525687 0.000000 3 C 2.485611 2.635743 0.000000 4 C 1.474210 2.483431 1.500515 0.000000 5 C 2.477724 1.506085 2.402644 2.849218 0.000000 6 H 3.333195 2.230918 3.433037 3.869813 1.075340 7 C 2.838835 2.395762 1.482338 2.468909 1.337222 8 H 3.866789 3.432300 2.205925 3.337569 2.151951 9 H 3.461038 3.734037 1.098774 2.194697 3.352286 10 H 2.223709 1.104141 3.739468 3.469070 2.207743 11 S 3.051795 2.703959 1.931748 2.660698 3.068837 12 O 4.298787 4.099155 2.620949 3.552026 4.250498 13 O 2.364172 1.452215 2.624521 2.841153 2.371467 14 C 2.483011 3.757638 2.481605 1.331830 4.123632 15 H 3.474484 4.601401 2.744775 2.121820 4.758812 16 H 2.773133 4.242447 3.481890 2.122942 4.809906 17 C 1.328286 2.504014 3.757737 2.495114 3.579119 18 H 2.119283 3.505293 4.243093 2.793883 4.464986 19 H 2.117386 2.759945 4.598925 3.481516 3.931991 6 7 8 9 10 6 H 0.000000 7 C 2.158686 0.000000 8 H 2.604207 1.081627 0.000000 9 H 4.308699 2.174283 2.434714 0.000000 10 H 2.482557 3.360843 4.325486 4.837433 0.000000 11 S 4.018707 2.725069 3.508465 2.521426 3.588785 12 O 5.172737 3.578269 4.066887 2.616531 5.000085 13 O 3.154992 2.810936 3.798307 3.604170 2.046625 14 C 5.108685 3.597191 4.281697 2.667179 4.664624 15 H 5.752070 3.962270 4.439184 2.474305 5.584420 16 H 5.733840 4.487704 5.218795 3.743976 4.983530 17 C 4.240142 4.095720 5.084194 4.654028 2.700224 18 H 5.166620 4.778316 5.703108 4.972070 3.778047 19 H 4.382906 4.723150 5.717717 5.572573 2.501338 11 12 13 14 15 11 S 0.000000 12 O 1.415134 0.000000 13 O 1.643548 3.025037 0.000000 14 C 3.645022 4.210077 4.058901 0.000000 15 H 3.984488 4.200894 4.745163 1.078293 0.000000 16 H 4.476343 5.113828 4.661830 1.077185 1.804919 17 C 4.234303 5.458810 3.388468 3.002990 4.080771 18 H 4.875144 5.952798 4.281274 2.793926 3.827975 19 H 4.857486 6.169229 3.704432 4.080682 5.158170 16 17 18 19 16 H 0.000000 17 C 2.786090 0.000000 18 H 2.206883 1.078254 0.000000 19 H 3.823552 1.078770 1.809351 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 -1.541790 0.060334 -0.312842 2 6 0 -0.789647 1.386869 -0.264814 3 6 0 0.504363 -0.558195 0.955598 4 6 0 -0.779976 -1.023157 0.334446 5 6 0 -0.361535 1.674527 1.150200 6 1 0 -0.585108 2.638817 1.570338 7 6 0 0.315498 0.684446 1.741409 8 1 0 0.745569 0.725856 2.732994 9 1 0 1.059519 -1.342805 1.488040 10 1 0 -1.303844 2.223634 -0.769348 11 16 0 1.494198 -0.018213 -0.612935 12 8 0 2.663856 -0.807897 -0.508510 13 8 0 0.425562 1.159900 -1.026838 14 6 0 -1.172950 -2.294806 0.381865 15 1 0 -0.599066 -3.069751 0.864393 16 1 0 -2.087081 -2.647410 -0.065755 17 6 0 -2.730651 -0.065570 -0.891721 18 1 0 -3.270918 -0.997896 -0.930604 19 1 0 -3.241457 0.758249 -1.365159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5174167 1.0118076 0.8726970 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 350.6316456235 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 -0.027183 0.000259 0.015352 Ang= -3.58 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) = -0.901596955919E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9997 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 0.006112390 -0.000588413 -0.002542132 2 6 0.001651028 -0.002399249 -0.001309584 3 6 0.000529805 -0.000196115 -0.000201709 4 6 0.000981890 0.004515311 -0.002954918 5 6 0.002488974 -0.009057725 0.001029349 6 1 0.000909631 -0.000256371 -0.002146101 7 6 -0.002506773 0.009494615 -0.000091227 8 1 0.000341941 0.000565995 -0.001863937 9 1 -0.000954213 0.001933204 0.000470369 10 1 0.000372593 -0.000305555 0.000643653 11 16 0.000450757 -0.017627109 0.000696893 12 8 0.002619116 0.008977002 0.000103292 13 8 0.000279192 0.009613841 0.002424600 14 6 -0.004851148 0.002876088 0.003231692 15 1 -0.001591945 0.000969995 0.000148161 16 1 -0.002081674 -0.000318298 0.000501250 17 6 -0.002149509 -0.005047210 0.000770803 18 1 -0.001782023 -0.001232581 0.000877229 19 1 -0.000820030 -0.001917425 0.000212316 ------------------------------------------------------------------- Cartesian Forces: Max 0.017627109 RMS 0.003915101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009953795 RMS 0.002418469 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.47D-03 DEPred=-3.88D-03 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 4.0363D+00 1.8047D+00 Trust test= 8.95D-01 RLast= 6.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00813 0.00929 0.01073 0.01284 Eigenvalues --- 0.01575 0.02317 0.02664 0.02743 0.02809 Eigenvalues --- 0.02971 0.03767 0.04662 0.04773 0.07583 Eigenvalues --- 0.07669 0.07990 0.11013 0.11431 0.12799 Eigenvalues --- 0.14981 0.15978 0.15993 0.16001 0.16018 Eigenvalues --- 0.16289 0.17341 0.18909 0.20298 0.24924 Eigenvalues --- 0.25086 0.26457 0.27601 0.27920 0.28377 Eigenvalues --- 0.29665 0.30331 0.31365 0.31512 0.31583 Eigenvalues --- 0.31899 0.36937 0.37223 0.37230 0.37232 Eigenvalues --- 0.38276 0.48883 0.53967 0.61767 0.74631 Eigenvalues --- 0.85619 RFO step: Lambda=-1.52071344D-03 EMin= 6.02366658D-03 Quartic linear search produced a step of -0.05541. Iteration 1 RMS(Cart)= 0.02566878 RMS(Int)= 0.00030540 Iteration 2 RMS(Cart)= 0.00036336 RMS(Int)= 0.00012418 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00012418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88313 0.00250 0.00048 0.00665 0.00717 2.89030 R2 2.78585 0.00960 0.00105 0.02538 0.02648 2.81233 R3 2.51010 0.00961 0.00082 0.00995 0.01077 2.52086 R4 2.84609 0.00077 0.00023 0.00473 0.00484 2.85093 R5 2.08652 0.00041 0.00003 0.00174 0.00177 2.08829 R6 2.74429 0.00332 -0.00087 0.01306 0.01215 2.75644 R7 2.83556 0.00299 0.00014 0.00924 0.00938 2.84494 R8 2.80121 0.00159 0.00039 0.00769 0.00811 2.80933 R9 2.07638 0.00212 -0.00035 0.00880 0.00845 2.08483 R10 3.65047 0.00308 -0.00159 -0.00151 -0.00302 3.64746 R11 2.51679 0.00995 0.00079 0.01143 0.01222 2.52901 R12 2.03210 0.00217 0.00045 0.00680 0.00724 2.03934 R13 2.52698 0.00928 0.00216 0.01836 0.02043 2.54741 R14 2.04398 0.00180 0.00035 0.00541 0.00575 2.04973 R15 2.67422 0.00870 -0.00087 0.01471 0.01384 2.68806 R16 3.10585 -0.00616 0.00090 -0.01795 -0.01702 3.08884 R17 2.03768 0.00139 0.00022 0.00233 0.00255 2.04023 R18 2.03558 0.00181 0.00000 0.00436 0.00436 2.03995 R19 2.03760 0.00189 0.00007 0.00426 0.00433 2.04194 R20 2.03858 0.00149 0.00015 0.00286 0.00301 2.04159 A1 1.95029 0.00009 0.00011 0.00190 0.00198 1.95227 A2 2.13811 -0.00093 -0.00023 -0.00377 -0.00371 2.13441 A3 2.19470 0.00082 -0.00075 0.00224 0.00178 2.19648 A4 1.91323 0.00068 -0.00124 -0.00202 -0.00328 1.90994 A5 1.99869 -0.00041 0.00105 -0.00372 -0.00257 1.99612 A6 1.83394 0.00009 -0.00126 0.01171 0.01030 1.84424 A7 2.00088 -0.00012 -0.00078 0.00882 0.00799 2.00887 A8 1.85979 -0.00094 0.00204 -0.01148 -0.00931 1.85048 A9 1.84249 0.00067 0.00034 -0.00378 -0.00341 1.83908 A10 1.94997 0.00139 -0.00159 0.00543 0.00385 1.95382 A11 1.99521 -0.00089 0.00097 -0.00651 -0.00540 1.98981 A12 1.76102 0.00035 -0.00020 0.00900 0.00872 1.76974 A13 1.98898 -0.00027 -0.00106 0.00493 0.00375 1.99273 A14 1.83527 -0.00170 0.00168 -0.00963 -0.00784 1.82743 A15 1.91153 0.00112 0.00048 -0.00364 -0.00318 1.90835 A16 1.97831 -0.00192 0.00022 -0.00895 -0.00883 1.96948 A17 2.17112 0.00165 0.00007 0.00468 0.00503 2.17615 A18 2.13374 0.00028 -0.00072 0.00424 0.00380 2.13754 A19 2.07060 0.00115 0.00032 0.00693 0.00720 2.07779 A20 2.00191 -0.00052 -0.00001 -0.00135 -0.00139 2.00052 A21 2.20989 -0.00066 -0.00030 -0.00665 -0.00699 2.20290 A22 2.03847 -0.00081 -0.00012 -0.00204 -0.00213 2.03634 A23 2.05717 0.00124 0.00028 0.00726 0.00733 2.06449 A24 2.18741 -0.00044 -0.00018 -0.00576 -0.00613 2.18128 A25 1.77993 -0.00110 0.00398 -0.01027 -0.00670 1.77323 A26 1.64255 0.00204 0.00050 0.00630 0.00671 1.64926 A27 2.84384 -0.00113 -0.00400 -0.00168 -0.00557 2.83827 A28 2.12230 0.00149 0.00014 0.00288 0.00306 2.12536 A29 2.14730 0.00086 0.00021 0.00271 0.00286 2.15016 A30 2.15095 0.00073 0.00111 -0.00058 0.00047 2.15142 A31 1.98489 -0.00158 -0.00136 -0.00194 -0.00336 1.98153 A32 2.14854 0.00086 0.00072 0.00104 0.00175 2.15029 A33 2.14442 0.00106 0.00037 0.00401 0.00437 2.14879 A34 1.99022 -0.00192 -0.00111 -0.00505 -0.00617 1.98405 D1 -0.90063 -0.00098 -0.00063 -0.01621 -0.01687 -0.91750 D2 3.10538 -0.00106 0.00068 -0.02350 -0.02283 3.08254 D3 1.09193 -0.00171 0.00054 -0.02440 -0.02388 1.06805 D4 2.25410 -0.00035 0.00868 -0.04642 -0.03778 2.21633 D5 -0.02307 -0.00044 0.01000 -0.05370 -0.04374 -0.06682 D6 -2.03652 -0.00109 0.00986 -0.05460 -0.04479 -2.08131 D7 0.06037 0.00022 -0.00062 0.01921 0.01855 0.07892 D8 -3.08575 0.00099 0.00697 0.01034 0.01723 -3.06852 D9 -3.09488 -0.00045 -0.01023 0.05054 0.04030 -3.05458 D10 0.04218 0.00032 -0.00264 0.04167 0.03898 0.08117 D11 -3.14077 -0.00051 -0.00335 0.01346 0.01008 -3.13069 D12 0.00064 -0.00055 -0.00524 0.00411 -0.00116 -0.00052 D13 0.01586 0.00022 0.00720 -0.02109 -0.01385 0.00201 D14 -3.12591 0.00017 0.00532 -0.03044 -0.02509 3.13219 D15 -2.26444 0.00012 0.00447 -0.02765 -0.02328 -2.28772 D16 0.91688 0.00074 0.00064 -0.00051 0.00011 0.91698 D17 0.01156 0.00005 0.00418 -0.02709 -0.02298 -0.01142 D18 -3.09031 0.00067 0.00035 0.00004 0.00040 -3.08991 D19 2.04287 0.00018 0.00550 -0.03439 -0.02892 2.01396 D20 -1.05899 0.00080 0.00167 -0.00726 -0.00553 -1.06452 D21 -1.01908 -0.00011 -0.00125 0.00332 0.00221 -1.01687 D22 1.01054 0.00028 -0.00235 0.00134 -0.00096 1.00958 D23 -3.13808 0.00000 -0.00200 0.00368 0.00176 -3.13632 D24 0.79725 0.00066 0.00177 -0.00898 -0.00715 0.79009 D25 -2.33993 -0.00010 -0.00557 -0.00033 -0.00587 -2.34580 D26 3.08855 0.00077 -0.00035 -0.00277 -0.00313 3.08542 D27 -0.04863 0.00002 -0.00769 0.00588 -0.00185 -0.05048 D28 -1.14533 0.00191 0.00054 -0.00454 -0.00406 -1.14939 D29 2.00068 0.00116 -0.00680 0.00411 -0.00278 1.99790 D30 -0.83944 -0.00107 -0.00168 -0.00924 -0.01094 -0.85038 D31 2.31894 -0.00052 -0.00455 0.02395 0.01948 2.33842 D32 -3.13391 -0.00086 -0.00066 -0.00960 -0.01032 3.13895 D33 0.02447 -0.00031 -0.00353 0.02359 0.02010 0.04457 D34 1.05579 -0.00095 -0.00175 -0.00148 -0.00329 1.05250 D35 -2.06901 -0.00040 -0.00463 0.03171 0.02713 -2.04188 D36 -2.15008 -0.00043 0.00035 -0.01886 -0.01896 -2.16903 D37 1.09087 0.00030 -0.00078 -0.00249 -0.00323 1.08764 D38 2.10373 -0.00150 0.00159 -0.02502 -0.02385 2.07988 D39 -0.93850 -0.00077 0.00046 -0.00864 -0.00813 -0.94663 D40 -0.04037 -0.00078 0.00157 -0.02316 -0.02195 -0.06232 D41 -3.08261 -0.00004 0.00044 -0.00679 -0.00623 -3.08883 D42 -3.13825 -0.00012 -0.00629 0.02526 0.01895 -3.11930 D43 0.01451 -0.00070 -0.00970 0.00307 -0.00665 0.00786 D44 -0.00157 0.00072 0.00187 0.01560 0.01748 0.01591 D45 -3.13200 0.00013 -0.00153 -0.00659 -0.00812 -3.14012 D46 -0.03847 -0.00015 0.00048 0.00894 0.00940 -0.02907 D47 3.08493 -0.00073 0.00359 -0.02689 -0.02314 3.06179 D48 -3.13662 0.00048 -0.00370 0.03823 0.03435 -3.10227 D49 -0.01322 -0.00010 -0.00059 0.00241 0.00181 -0.01141 D50 -0.04398 0.00042 0.00132 0.00586 0.00719 -0.03680 D51 -2.84848 0.00179 -0.00567 0.06227 0.05619 -2.79228 Item Value Threshold Converged? Maximum Force 0.009954 0.000450 NO RMS Force 0.002418 0.000300 NO Maximum Displacement 0.096274 0.001800 NO RMS Displacement 0.025684 0.001200 NO Predicted change in Energy=-7.961945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774833 0.520121 0.265750 2 6 0 3.230703 0.416936 -0.191535 3 6 0 2.336112 2.905600 -0.198224 4 6 0 1.308092 1.932429 0.314195 5 6 0 3.403711 1.167433 -1.488778 6 1 0 3.908510 0.683575 -2.310773 7 6 0 2.959193 2.439844 -1.465076 8 1 0 3.063730 3.150263 -2.278026 9 1 0 1.989628 3.952722 -0.223426 10 1 0 3.638639 -0.610076 -0.186129 11 16 0 3.727169 2.724304 1.127511 12 8 0 3.881950 4.068823 1.565344 13 8 0 4.008667 1.147225 0.802997 14 6 0 0.106054 2.322565 0.754578 15 1 0 -0.215351 3.353239 0.760521 16 1 0 -0.639957 1.636292 1.125799 17 6 0 1.044305 -0.554856 0.566186 18 1 0 0.012153 -0.499682 0.881150 19 1 0 1.426662 -1.563585 0.507434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529481 0.000000 3 C 2.494156 2.644577 0.000000 4 C 1.488222 2.499783 1.505477 0.000000 5 C 2.480045 1.508648 2.413819 2.868370 0.000000 6 H 3.349294 2.240913 3.445677 3.900290 1.079174 7 C 2.843203 2.405781 1.486631 2.479800 1.348031 8 H 3.879395 3.442732 2.216950 3.359315 2.161046 9 H 3.473929 3.747408 1.103246 2.198889 3.370250 10 H 2.226053 1.105077 3.749227 3.485126 2.216218 11 S 3.068007 2.703758 1.930150 2.672168 3.061607 12 O 4.326912 4.104513 2.617799 3.571316 4.239628 13 O 2.381576 1.458644 2.625217 2.854571 2.370361 14 C 2.504511 3.780209 2.494177 1.338297 4.152290 15 H 3.497454 4.626399 2.762162 2.130443 4.789019 16 H 2.795842 4.266638 3.495879 2.131031 4.838087 17 C 1.333983 2.509753 3.771982 2.513896 3.571548 18 H 2.127382 3.514243 4.261664 2.813549 4.460772 19 H 2.126375 2.768680 4.615048 3.503358 3.918169 6 7 8 9 10 6 H 0.000000 7 C 2.168152 0.000000 8 H 2.607542 1.084672 0.000000 9 H 4.327407 2.184159 2.453369 0.000000 10 H 2.502095 3.376294 4.341280 4.851779 0.000000 11 S 4.002406 2.718862 3.495608 2.520534 3.584910 12 O 5.146348 3.562092 4.035435 2.606542 5.001896 13 O 3.149693 2.813612 3.794440 3.605674 2.050219 14 C 5.151828 3.616769 4.316204 2.676146 4.686626 15 H 5.793633 3.983127 4.475080 2.487863 5.608676 16 H 5.779814 4.506907 5.253136 3.755126 5.007365 17 C 4.244323 4.094026 5.088766 4.672835 2.701777 18 H 5.173979 4.778141 5.710921 4.995438 3.781887 19 H 4.376253 4.718781 5.714819 5.592919 2.506602 11 12 13 14 15 11 S 0.000000 12 O 1.422458 0.000000 13 O 1.634543 3.022080 0.000000 14 C 3.662369 4.238413 4.076046 0.000000 15 H 4.009203 4.236469 4.765567 1.079642 0.000000 16 H 4.500618 5.153450 4.685412 1.079494 1.805997 17 C 4.273844 5.516245 3.426457 3.032385 4.110682 18 H 4.925051 6.026166 4.323254 2.826644 3.861516 19 H 4.905388 6.234712 3.755343 4.111842 5.189935 16 17 18 19 16 H 0.000000 17 C 2.819758 0.000000 18 H 2.246661 1.080547 0.000000 19 H 3.859081 1.080362 1.808974 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 -1.553326 0.074224 -0.312269 2 6 0 -0.782206 1.394060 -0.260087 3 6 0 0.501869 -0.582615 0.938951 4 6 0 -0.788889 -1.039164 0.312878 5 6 0 -0.348016 1.665902 1.158926 6 1 0 -0.536203 2.638368 1.587309 7 6 0 0.321695 0.653423 1.745066 8 1 0 0.770538 0.693610 2.731695 9 1 0 1.057213 -1.382885 1.456940 10 1 0 -1.286829 2.237275 -0.765596 11 16 0 1.498608 -0.014321 -0.613155 12 8 0 2.681211 -0.795990 -0.495557 13 8 0 0.442254 1.165146 -1.018993 14 6 0 -1.186465 -2.316824 0.336483 15 1 0 -0.621668 -3.102888 0.814744 16 1 0 -2.108373 -2.658438 -0.109269 17 6 0 -2.768405 -0.020291 -0.854635 18 1 0 -3.330202 -0.942608 -0.890642 19 1 0 -3.287456 0.821172 -1.290191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5201528 1.0039785 0.8612792 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 349.8244300352 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006944 -0.001034 0.002655 Ang= -0.86 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) = -0.977164557446E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9997 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 0.001298097 0.001713263 -0.000771074 2 6 -0.000008375 0.000928545 -0.001824644 3 6 -0.002236299 -0.002533714 -0.002815224 4 6 -0.000215727 -0.000140743 -0.001262538 5 6 -0.000854946 0.002058990 0.002651357 6 1 -0.001070610 0.000375984 -0.000218835 7 6 0.001680605 -0.001156389 0.002583234 8 1 -0.000849521 -0.000952708 -0.000184371 9 1 -0.000142190 -0.000365769 0.000005752 10 1 0.000092944 0.000727062 0.000253859 11 16 -0.000250509 -0.010050776 0.004736319 12 8 0.002454929 0.003232916 -0.002363249 13 8 -0.002135492 0.006128924 -0.000215058 14 6 0.002775006 -0.001165339 -0.001285213 15 1 -0.000362886 0.000066823 0.000590780 16 1 -0.000367952 0.000314003 0.000396464 17 6 0.000924437 0.001879057 -0.001251114 18 1 -0.000260183 -0.000642005 0.000433778 19 1 -0.000471328 -0.000418123 0.000539777 ------------------------------------------------------------------- Cartesian Forces: Max 0.010050776 RMS 0.002150657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006216235 RMS 0.001084209 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.56D-04 DEPred=-7.96D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 4.0363D+00 4.8445D-01 Trust test= 9.49D-01 RLast= 1.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00587 0.00822 0.00927 0.01074 0.01432 Eigenvalues --- 0.01588 0.02312 0.02670 0.02726 0.02815 Eigenvalues --- 0.02944 0.03161 0.04667 0.04767 0.07614 Eigenvalues --- 0.07654 0.07993 0.11015 0.11269 0.12782 Eigenvalues --- 0.14926 0.15822 0.15935 0.16001 0.16012 Eigenvalues --- 0.16049 0.17000 0.18881 0.20187 0.24931 Eigenvalues --- 0.25058 0.26471 0.27594 0.27869 0.28247 Eigenvalues --- 0.30004 0.31303 0.31455 0.31583 0.31807 Eigenvalues --- 0.33495 0.36935 0.37212 0.37230 0.37237 Eigenvalues --- 0.37958 0.50752 0.54166 0.58327 0.84052 Eigenvalues --- 0.86400 RFO step: Lambda=-6.32757343D-04 EMin= 5.86916094D-03 Quartic linear search produced a step of -0.01540. Iteration 1 RMS(Cart)= 0.01742759 RMS(Int)= 0.00021077 Iteration 2 RMS(Cart)= 0.00021053 RMS(Int)= 0.00007018 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89030 -0.00222 -0.00011 -0.00408 -0.00423 2.88608 R2 2.81233 -0.00278 -0.00041 0.00236 0.00191 2.81424 R3 2.52086 -0.00083 -0.00017 0.00257 0.00240 2.52327 R4 2.85093 -0.00250 -0.00007 -0.00687 -0.00697 2.84396 R5 2.08829 -0.00064 -0.00003 -0.00137 -0.00139 2.08690 R6 2.75644 -0.00049 -0.00019 0.00055 0.00033 2.75677 R7 2.84494 -0.00261 -0.00014 -0.00515 -0.00530 2.83964 R8 2.80933 -0.00286 -0.00012 -0.00683 -0.00693 2.80239 R9 2.08483 -0.00030 -0.00013 0.00128 0.00115 2.08598 R10 3.64746 0.00213 0.00005 0.00639 0.00651 3.65396 R11 2.52901 -0.00216 -0.00019 0.00049 0.00031 2.52932 R12 2.03934 -0.00050 -0.00011 0.00143 0.00132 2.04066 R13 2.54741 -0.00373 -0.00031 0.00188 0.00155 2.54896 R14 2.04973 -0.00057 -0.00009 0.00067 0.00058 2.05031 R15 2.68806 0.00260 -0.00021 0.00693 0.00672 2.69478 R16 3.08884 -0.00622 0.00026 -0.01387 -0.01357 3.07527 R17 2.04023 0.00018 -0.00004 0.00148 0.00144 2.04167 R18 2.03995 0.00019 -0.00007 0.00214 0.00208 2.04203 R19 2.04194 0.00034 -0.00007 0.00253 0.00246 2.04440 R20 2.04159 0.00019 -0.00005 0.00168 0.00163 2.04322 A1 1.95227 0.00019 -0.00003 0.00205 0.00196 1.95423 A2 2.13441 0.00030 0.00006 -0.00006 0.00002 2.13443 A3 2.19648 -0.00049 -0.00003 -0.00206 -0.00207 2.19441 A4 1.90994 -0.00055 0.00005 -0.00754 -0.00745 1.90249 A5 1.99612 0.00014 0.00004 0.00226 0.00230 1.99842 A6 1.84424 0.00012 -0.00016 0.00273 0.00256 1.84680 A7 2.00887 0.00031 -0.00012 0.00529 0.00516 2.01403 A8 1.85048 0.00022 0.00014 0.00148 0.00160 1.85208 A9 1.83908 -0.00022 0.00005 -0.00414 -0.00406 1.83502 A10 1.95382 0.00009 -0.00006 0.00138 0.00135 1.95517 A11 1.98981 -0.00013 0.00008 -0.00040 -0.00033 1.98948 A12 1.76974 0.00001 -0.00013 0.00236 0.00223 1.77197 A13 1.99273 -0.00005 -0.00006 -0.00037 -0.00046 1.99226 A14 1.82743 -0.00032 0.00012 -0.00221 -0.00205 1.82537 A15 1.90835 0.00040 0.00005 -0.00071 -0.00069 1.90767 A16 1.96948 -0.00040 0.00014 -0.00374 -0.00365 1.96584 A17 2.17615 -0.00005 -0.00008 0.00132 0.00125 2.17739 A18 2.13754 0.00044 -0.00006 0.00247 0.00241 2.13995 A19 2.07779 0.00043 -0.00011 0.00625 0.00608 2.08387 A20 2.00052 0.00027 0.00002 -0.00003 -0.00004 2.00048 A21 2.20290 -0.00068 0.00011 -0.00508 -0.00505 2.19786 A22 2.03634 0.00009 0.00003 0.00012 0.00012 2.03647 A23 2.06449 0.00039 -0.00011 0.00514 0.00488 2.06937 A24 2.18128 -0.00046 0.00009 -0.00410 -0.00415 2.17713 A25 1.77323 0.00082 0.00010 -0.00330 -0.00365 1.76958 A26 1.64926 -0.00057 -0.00010 -0.00242 -0.00267 1.64659 A27 2.83827 -0.00056 0.00009 -0.00351 -0.00380 2.83447 A28 2.12536 0.00087 -0.00005 0.00614 0.00617 2.13154 A29 2.15016 0.00036 -0.00004 0.00347 0.00338 2.15354 A30 2.15142 0.00037 -0.00001 0.00341 0.00336 2.15478 A31 1.98153 -0.00072 0.00005 -0.00667 -0.00667 1.97486 A32 2.15029 0.00043 -0.00003 0.00386 0.00376 2.15405 A33 2.14879 0.00053 -0.00007 0.00533 0.00519 2.15398 A34 1.98405 -0.00096 0.00009 -0.00898 -0.00896 1.97510 D1 -0.91750 -0.00004 0.00026 -0.01406 -0.01380 -0.93131 D2 3.08254 -0.00010 0.00035 -0.01656 -0.01622 3.06632 D3 1.06805 0.00002 0.00037 -0.01444 -0.01411 1.05394 D4 2.21633 0.00012 0.00058 -0.02234 -0.02177 2.19456 D5 -0.06682 0.00006 0.00067 -0.02484 -0.02418 -0.09100 D6 -2.08131 0.00018 0.00069 -0.02272 -0.02207 -2.10337 D7 0.07892 0.00017 -0.00029 0.01566 0.01536 0.09428 D8 -3.06852 0.00044 -0.00027 0.02484 0.02456 -3.04396 D9 -3.05458 0.00000 -0.00062 0.02428 0.02364 -3.03094 D10 0.08117 0.00027 -0.00060 0.03347 0.03284 0.11401 D11 -3.13069 -0.00035 -0.00016 -0.00914 -0.00930 -3.13999 D12 -0.00052 0.00021 0.00002 0.01433 0.01434 0.01383 D13 0.00201 -0.00016 0.00021 -0.01859 -0.01837 -0.01636 D14 3.13219 0.00039 0.00039 0.00487 0.00527 3.13745 D15 -2.28772 0.00035 0.00036 0.02311 0.02350 -2.26422 D16 0.91698 0.00019 0.00000 0.00504 0.00501 0.92200 D17 -0.01142 0.00031 0.00035 0.02394 0.02432 0.01290 D18 -3.08991 0.00015 -0.00001 0.00587 0.00583 -3.08407 D19 2.01396 0.00036 0.00045 0.02272 0.02321 2.03717 D20 -1.06452 0.00020 0.00009 0.00464 0.00472 -1.05980 D21 -1.01687 0.00001 -0.00003 -0.00240 -0.00246 -1.01933 D22 1.00958 -0.00046 0.00001 -0.00904 -0.00903 1.00055 D23 -3.13632 -0.00010 -0.00003 -0.00430 -0.00434 -3.14066 D24 0.79009 0.00004 0.00011 -0.00839 -0.00826 0.78183 D25 -2.34580 -0.00022 0.00009 -0.01734 -0.01723 -2.36303 D26 3.08542 -0.00006 0.00005 -0.00799 -0.00795 3.07747 D27 -0.05048 -0.00032 0.00003 -0.01694 -0.01692 -0.06739 D28 -1.14939 0.00037 0.00006 -0.00759 -0.00756 -1.15695 D29 1.99790 0.00010 0.00004 -0.01654 -0.01653 1.98137 D30 -0.85038 -0.00019 0.00017 -0.00129 -0.00110 -0.85149 D31 2.33842 -0.00061 -0.00030 -0.02671 -0.02706 2.31136 D32 3.13895 -0.00004 0.00016 -0.00167 -0.00148 3.13747 D33 0.04457 -0.00046 -0.00031 -0.02709 -0.02744 0.01714 D34 1.05250 -0.00030 0.00005 0.00088 0.00097 1.05348 D35 -2.04188 -0.00072 -0.00042 -0.02454 -0.02498 -2.06686 D36 -2.16903 -0.00081 0.00029 -0.02713 -0.02683 -2.19586 D37 1.08764 0.00007 0.00005 -0.00367 -0.00361 1.08403 D38 2.07988 -0.00080 0.00037 -0.02878 -0.02845 2.05143 D39 -0.94663 0.00008 0.00013 -0.00532 -0.00523 -0.95186 D40 -0.06232 -0.00077 0.00034 -0.02666 -0.02633 -0.08866 D41 -3.08883 0.00011 0.00010 -0.00320 -0.00311 -3.09195 D42 -3.11930 -0.00051 -0.00029 -0.01174 -0.01205 -3.13134 D43 0.00786 0.00008 0.00010 0.00720 0.00729 0.01515 D44 0.01591 -0.00021 -0.00027 -0.00173 -0.00198 0.01393 D45 -3.14012 0.00037 0.00012 0.01721 0.01735 -3.12276 D46 -0.02907 -0.00028 -0.00014 -0.00076 -0.00090 -0.02996 D47 3.06179 0.00020 0.00036 0.02685 0.02712 3.08891 D48 -3.10227 -0.00051 -0.00053 -0.02084 -0.02128 -3.12354 D49 -0.01141 -0.00003 -0.00003 0.00677 0.00674 -0.00467 D50 -0.03680 0.00020 -0.00011 0.00910 0.00900 -0.02780 D51 -2.79228 0.00250 -0.00087 0.08729 0.08635 -2.70594 Item Value Threshold Converged? Maximum Force 0.006216 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.067916 0.001800 NO RMS Displacement 0.017457 0.001200 NO Predicted change in Energy=-3.235264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.776436 0.520785 0.259526 2 6 0 3.235891 0.419785 -0.178960 3 6 0 2.334152 2.903416 -0.199045 4 6 0 1.307125 1.933137 0.312618 5 6 0 3.410684 1.163670 -1.475484 6 1 0 3.903779 0.676740 -2.303664 7 6 0 2.962259 2.435686 -1.458365 8 1 0 3.048377 3.132804 -2.285277 9 1 0 1.986212 3.950549 -0.229723 10 1 0 3.649764 -0.603907 -0.160762 11 16 0 3.725640 2.731047 1.132432 12 8 0 3.899537 4.087870 1.535308 13 8 0 4.002646 1.158500 0.818306 14 6 0 0.109258 2.322637 0.765251 15 1 0 -0.212194 3.353918 0.785277 16 1 0 -0.632790 1.638757 1.151717 17 6 0 1.038014 -0.557132 0.534723 18 1 0 0.002899 -0.506829 0.845210 19 1 0 1.417115 -1.568262 0.480409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527246 0.000000 3 C 2.489631 2.642341 0.000000 4 C 1.489231 2.500405 1.502672 0.000000 5 C 2.468669 1.504957 2.411418 2.866069 0.000000 6 H 3.334644 2.241978 3.442562 3.894364 1.079872 7 C 2.832696 2.403250 1.482962 2.475561 1.348852 8 H 3.862189 3.439798 2.217003 3.349659 2.159750 9 H 3.470828 3.745740 1.103852 2.196643 3.368640 10 H 2.225069 1.104340 3.746147 3.485490 2.215848 11 S 3.073535 2.702136 1.933593 2.675439 3.058937 12 O 4.342725 4.102924 2.619416 3.585867 4.225492 13 O 2.382209 1.458818 2.619849 2.849845 2.368949 14 C 2.506374 3.779975 2.493456 1.338459 4.154938 15 H 3.501100 4.629058 2.766897 2.133156 4.799320 16 H 2.801827 4.268874 3.496665 2.134014 4.845366 17 C 1.335255 2.508859 3.767463 2.514596 3.554104 18 H 2.131772 3.515647 4.260866 2.817463 4.448504 19 H 2.131202 2.773994 4.615032 3.507143 3.906826 6 7 8 9 10 6 H 0.000000 7 C 2.166767 0.000000 8 H 2.600827 1.084977 0.000000 9 H 4.323900 2.181063 2.454018 0.000000 10 H 2.509304 3.375731 4.340304 4.849250 0.000000 11 S 4.007326 2.717024 3.507254 2.523542 3.577712 12 O 5.135516 3.545458 4.029080 2.606723 4.995178 13 O 3.160468 2.810131 3.800096 3.599987 2.046748 14 C 5.150301 3.618958 4.312831 2.676383 4.685866 15 H 5.800868 3.994274 4.484252 2.493829 5.610177 16 H 5.783216 4.513535 5.253199 3.756585 5.009232 17 C 4.217995 4.078244 5.060591 4.669330 2.703169 18 H 5.151030 4.766829 5.685228 4.995721 3.784314 19 H 4.355984 4.709343 5.692983 5.593338 2.515115 11 12 13 14 15 11 S 0.000000 12 O 1.426014 0.000000 13 O 1.627364 3.017604 0.000000 14 C 3.657847 4.251500 4.064049 0.000000 15 H 4.001877 4.243531 4.752454 1.080404 0.000000 16 H 4.493260 5.165973 4.672159 1.080594 1.803596 17 C 4.288672 5.546668 3.436983 3.034600 4.113649 18 H 4.942180 6.063933 4.332669 2.832593 3.867199 19 H 4.923259 6.266343 3.772847 4.114695 5.193789 16 17 18 19 16 H 0.000000 17 C 2.827401 0.000000 18 H 2.258669 1.081848 0.000000 19 H 3.864936 1.081227 1.805471 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 -1.556028 0.077802 -0.308117 2 6 0 -0.779371 1.392125 -0.265262 3 6 0 0.496162 -0.586222 0.935206 4 6 0 -0.791066 -1.041692 0.307819 5 6 0 -0.349776 1.661545 1.151691 6 1 0 -0.550374 2.626988 1.591925 7 6 0 0.317095 0.646918 1.739243 8 1 0 0.741229 0.681680 2.737280 9 1 0 1.050473 -1.387296 1.454349 10 1 0 -1.276331 2.234670 -0.777818 11 16 0 1.500726 -0.015109 -0.615105 12 8 0 2.699349 -0.773732 -0.469125 13 8 0 0.445334 1.155032 -1.021592 14 6 0 -1.182461 -2.321638 0.312405 15 1 0 -0.613766 -3.115632 0.774392 16 1 0 -2.096608 -2.666773 -0.149005 17 6 0 -2.782633 -0.009347 -0.828456 18 1 0 -3.349504 -0.929985 -0.866921 19 1 0 -3.305727 0.830743 -1.263968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5314859 1.0017514 0.8585129 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 349.8854825301 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001445 0.000755 -0.000606 Ang= -0.20 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) = -0.102808891994E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9997 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 -0.002010804 -0.000174254 0.000181500 2 6 0.000599351 0.000250028 -0.001314094 3 6 -0.001808170 0.000194931 -0.001516470 4 6 -0.000956389 -0.001463140 -0.000061114 5 6 -0.000860927 0.003028690 -0.000161289 6 1 -0.000564079 0.000401988 0.000402946 7 6 0.001323295 -0.002704513 -0.000232529 8 1 -0.000049358 -0.000481053 0.000373553 9 1 0.000017699 -0.000370531 0.000173762 10 1 0.000136786 0.000216320 0.000022217 11 16 -0.002167767 -0.005396497 0.006108545 12 8 0.002725513 0.000383802 -0.003610015 13 8 -0.000705096 0.004547252 0.000180209 14 6 0.002666961 -0.001124380 0.000039599 15 1 -0.000021782 -0.000270342 -0.000029961 16 1 0.000109387 0.000286138 -0.000435536 17 6 0.001568125 0.002480898 0.000485696 18 1 0.000237874 -0.000107789 -0.000496957 19 1 -0.000240617 0.000302452 -0.000110062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006108545 RMS 0.001707796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004390596 RMS 0.000880376 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -5.09D-04 DEPred=-3.24D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.0363D+00 4.5371D-01 Trust test= 1.57D+00 RLast= 1.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00840 0.00926 0.01002 0.01187 Eigenvalues --- 0.01514 0.01614 0.02492 0.02674 0.02771 Eigenvalues --- 0.02852 0.03178 0.04668 0.04800 0.07598 Eigenvalues --- 0.07813 0.07982 0.10847 0.11232 0.13017 Eigenvalues --- 0.14942 0.15972 0.15997 0.16006 0.16019 Eigenvalues --- 0.16621 0.16830 0.18994 0.20291 0.24927 Eigenvalues --- 0.25051 0.26464 0.27603 0.28135 0.28929 Eigenvalues --- 0.30838 0.31425 0.31583 0.31748 0.31760 Eigenvalues --- 0.34281 0.36920 0.37228 0.37231 0.37255 Eigenvalues --- 0.40758 0.51342 0.53592 0.54808 0.82977 Eigenvalues --- 1.00276 RFO step: Lambda=-1.28035746D-03 EMin= 3.85788879D-03 Quartic linear search produced a step of 1.48982. Iteration 1 RMS(Cart)= 0.05578357 RMS(Int)= 0.01929323 Iteration 2 RMS(Cart)= 0.01229629 RMS(Int)= 0.00201577 Iteration 3 RMS(Cart)= 0.00063961 RMS(Int)= 0.00192705 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00192705 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00192705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88608 -0.00048 -0.00629 0.00064 -0.00589 2.88018 R2 2.81424 -0.00282 0.00284 0.00834 0.01064 2.82488 R3 2.52327 -0.00305 0.00358 0.00116 0.00474 2.52801 R4 2.84396 -0.00013 -0.01039 -0.00293 -0.01473 2.82922 R5 2.08690 -0.00015 -0.00208 -0.00069 -0.00277 2.08413 R6 2.75677 0.00039 0.00049 0.01057 0.00977 2.76653 R7 2.83964 -0.00078 -0.00790 0.00196 -0.00631 2.83333 R8 2.80239 -0.00026 -0.01033 0.00042 -0.00963 2.79276 R9 2.08598 -0.00036 0.00171 0.00558 0.00729 2.09327 R10 3.65396 0.00139 0.00969 0.00763 0.01985 3.67381 R11 2.52932 -0.00293 0.00046 0.00120 0.00166 2.53098 R12 2.04066 -0.00075 0.00197 0.00127 0.00324 2.04390 R13 2.54896 -0.00363 0.00231 -0.00361 -0.00258 2.54638 R14 2.05031 -0.00060 0.00086 0.00072 0.00158 2.05189 R15 2.69478 -0.00032 0.01001 0.01407 0.02408 2.71885 R16 3.07527 -0.00439 -0.02021 -0.03536 -0.05422 3.02105 R17 2.04167 -0.00025 0.00215 0.00220 0.00435 2.04602 R18 2.04203 -0.00041 0.00309 0.00285 0.00594 2.04797 R19 2.04440 -0.00038 0.00366 0.00344 0.00710 2.05150 R20 2.04322 -0.00036 0.00243 0.00197 0.00440 2.04762 A1 1.95423 -0.00004 0.00292 0.00197 0.00416 1.95839 A2 2.13443 0.00044 0.00003 0.00031 0.00059 2.13502 A3 2.19441 -0.00039 -0.00308 -0.00232 -0.00509 2.18933 A4 1.90249 -0.00016 -0.01110 -0.00914 -0.01934 1.88315 A5 1.99842 0.00013 0.00342 0.00374 0.00698 2.00540 A6 1.84680 -0.00022 0.00381 0.00259 0.00529 1.85209 A7 2.01403 0.00005 0.00769 0.00895 0.01633 2.03036 A8 1.85208 0.00036 0.00238 0.00003 0.00234 1.85442 A9 1.83502 -0.00016 -0.00605 -0.00667 -0.01197 1.82305 A10 1.95517 0.00001 0.00201 0.00255 0.00467 1.95984 A11 1.98948 0.00027 -0.00049 0.00249 0.00221 1.99168 A12 1.77197 -0.00050 0.00333 0.00207 0.00603 1.77799 A13 1.99226 -0.00009 -0.00069 0.00014 -0.00139 1.99088 A14 1.82537 0.00003 -0.00306 -0.00559 -0.00755 1.81783 A15 1.90767 0.00022 -0.00102 -0.00252 -0.00463 1.90304 A16 1.96584 0.00005 -0.00543 -0.00712 -0.01356 1.95227 A17 2.17739 -0.00044 0.00186 0.00101 0.00311 2.18050 A18 2.13995 0.00039 0.00359 0.00604 0.00980 2.14975 A19 2.08387 0.00010 0.00905 0.01121 0.02062 2.10449 A20 2.00048 0.00014 -0.00006 0.00134 0.00018 2.00066 A21 2.19786 -0.00024 -0.00752 -0.01292 -0.02013 2.17773 A22 2.03647 0.00007 0.00018 0.00033 0.00096 2.03743 A23 2.06937 0.00008 0.00727 0.00975 0.01646 2.08583 A24 2.17713 -0.00016 -0.00618 -0.01045 -0.01720 2.15993 A25 1.76958 0.00116 -0.00543 -0.00322 -0.02428 1.74531 A26 1.64659 -0.00011 -0.00398 0.00185 -0.00640 1.64018 A27 2.83447 -0.00158 -0.00567 -0.03441 -0.04544 2.78903 A28 2.13154 0.00030 0.00920 0.00848 0.02086 2.15239 A29 2.15354 0.00006 0.00504 0.00663 0.01160 2.16514 A30 2.15478 0.00005 0.00500 0.00467 0.00960 2.16437 A31 1.97486 -0.00011 -0.00993 -0.01117 -0.02118 1.95368 A32 2.15405 0.00005 0.00560 0.00610 0.01160 2.16565 A33 2.15398 0.00006 0.00773 0.00873 0.01635 2.17033 A34 1.97510 -0.00010 -0.01334 -0.01454 -0.02799 1.94711 D1 -0.93131 0.00003 -0.02057 -0.02182 -0.04273 -0.97404 D2 3.06632 0.00000 -0.02417 -0.02920 -0.05384 3.01248 D3 1.05394 0.00026 -0.02101 -0.02470 -0.04632 1.00763 D4 2.19456 0.00010 -0.03243 -0.02475 -0.05758 2.13698 D5 -0.09100 0.00006 -0.03603 -0.03214 -0.06869 -0.15968 D6 -2.10337 0.00033 -0.03287 -0.02764 -0.06116 -2.16454 D7 0.09428 0.00011 0.02289 0.02685 0.04914 0.14342 D8 -3.04396 0.00020 0.03659 0.04801 0.08379 -2.96017 D9 -3.03094 0.00003 0.03522 0.02988 0.06447 -2.96647 D10 0.11401 0.00012 0.04893 0.05103 0.09913 0.21313 D11 -3.13999 0.00031 -0.01385 0.01914 0.00526 -3.13473 D12 0.01383 -0.00017 0.02137 -0.01204 0.00930 0.02313 D13 -0.01636 0.00039 -0.02737 0.01583 -0.01152 -0.02788 D14 3.13745 -0.00009 0.00785 -0.01535 -0.00748 3.12998 D15 -2.26422 -0.00001 0.03501 -0.00478 0.03027 -2.23395 D16 0.92200 0.00003 0.00747 0.00387 0.01105 0.93305 D17 0.01290 0.00006 0.03624 -0.00025 0.03614 0.04904 D18 -3.08407 0.00010 0.00869 0.00840 0.01692 -3.06715 D19 2.03717 0.00014 0.03458 -0.00353 0.03196 2.06912 D20 -1.05980 0.00018 0.00703 0.00511 0.01274 -1.04707 D21 -1.01933 -0.00013 -0.00367 -0.00847 -0.01293 -1.03225 D22 1.00055 -0.00026 -0.01345 -0.01765 -0.03141 0.96914 D23 -3.14066 -0.00009 -0.00646 -0.01072 -0.01755 3.12498 D24 0.78183 -0.00015 -0.01230 -0.01579 -0.02777 0.75407 D25 -2.36303 -0.00024 -0.02567 -0.03643 -0.06172 -2.42475 D26 3.07747 -0.00002 -0.01184 -0.01083 -0.02320 3.05427 D27 -0.06739 -0.00010 -0.02520 -0.03147 -0.05715 -0.12455 D28 -1.15695 0.00006 -0.01126 -0.01141 -0.02401 -1.18096 D29 1.98137 -0.00002 -0.02462 -0.03206 -0.05796 1.92341 D30 -0.85149 0.00010 -0.00164 -0.00487 -0.00692 -0.85841 D31 2.31136 0.00015 -0.04031 0.01343 -0.02741 2.28396 D32 3.13747 -0.00021 -0.00221 -0.01103 -0.01329 3.12418 D33 0.01714 -0.00017 -0.04087 0.00727 -0.03378 -0.01665 D34 1.05348 -0.00045 0.00145 -0.00432 -0.00195 1.05153 D35 -2.06686 -0.00041 -0.03721 0.01398 -0.02244 -2.08930 D36 -2.19586 -0.00132 -0.03997 -0.08725 -0.12938 -2.32525 D37 1.08403 0.00014 -0.00538 -0.00735 -0.01210 1.07193 D38 2.05143 -0.00114 -0.04238 -0.08884 -0.13413 1.91730 D39 -0.95186 0.00031 -0.00779 -0.00894 -0.01685 -0.96871 D40 -0.08866 -0.00118 -0.03923 -0.08441 -0.12574 -0.21439 D41 -3.09195 0.00028 -0.00464 -0.00451 -0.00846 -3.10040 D42 -3.13134 0.00001 -0.01795 0.00085 -0.01723 3.13461 D43 0.01515 -0.00033 0.01086 -0.03397 -0.02324 -0.00809 D44 0.01393 0.00010 -0.00296 0.02406 0.02124 0.03516 D45 -3.12276 -0.00023 0.02585 -0.01076 0.01523 -3.10753 D46 -0.02996 -0.00012 -0.00134 0.00490 0.00395 -0.02601 D47 3.08891 -0.00017 0.04041 -0.01437 0.02586 3.11477 D48 -3.12354 -0.00009 -0.03170 0.01345 -0.01744 -3.14098 D49 -0.00467 -0.00013 0.01004 -0.00582 0.00448 -0.00020 D50 -0.02780 -0.00001 0.01341 0.01819 0.03232 0.00452 D51 -2.70594 0.00261 0.12864 0.25115 0.37413 -2.33180 Item Value Threshold Converged? Maximum Force 0.004391 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.296505 0.001800 NO RMS Displacement 0.060269 0.001200 NO Predicted change in Energy=-9.502339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773655 0.519372 0.246580 2 6 0 3.245263 0.428360 -0.139488 3 6 0 2.321037 2.897224 -0.197963 4 6 0 1.294611 1.933610 0.317686 5 6 0 3.426528 1.154650 -1.436073 6 1 0 3.917724 0.674635 -2.271623 7 6 0 2.963628 2.420125 -1.440357 8 1 0 3.040315 3.087712 -2.293254 9 1 0 1.972711 3.947727 -0.244147 10 1 0 3.678909 -0.583998 -0.081080 11 16 0 3.717916 2.750871 1.146218 12 8 0 3.988198 4.144806 1.378404 13 8 0 3.977913 1.198337 0.867298 14 6 0 0.114477 2.319266 0.820055 15 1 0 -0.215691 3.349183 0.870160 16 1 0 -0.624390 1.637118 1.224085 17 6 0 1.019805 -0.566277 0.453200 18 1 0 -0.031312 -0.534730 0.722835 19 1 0 1.383508 -1.584818 0.386961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524126 0.000000 3 C 2.480207 2.636836 0.000000 4 C 1.494860 2.505958 1.499332 0.000000 5 C 2.442722 1.497160 2.406573 2.868365 0.000000 6 H 3.310964 2.249190 3.433566 3.894901 1.081587 7 C 2.806181 2.395560 1.477866 2.472454 1.347488 8 H 3.827735 3.428246 2.223486 3.346108 2.149569 9 H 3.469013 3.743834 1.107710 2.198214 3.366832 10 H 2.225934 1.102873 3.738501 3.490307 2.218694 11 S 3.093394 2.696386 1.944097 2.688269 3.049763 12 O 4.396475 4.082636 2.611670 3.642790 4.144609 13 O 2.388522 1.463987 2.601200 2.835985 2.368850 14 C 2.514232 3.781278 2.497860 1.339337 4.173264 15 H 3.514851 4.639913 2.789290 2.142449 4.837401 16 H 2.820548 4.277223 3.505086 2.142903 4.870232 17 C 1.337765 2.508634 3.756735 2.518594 3.510451 18 H 2.143794 3.522369 4.261423 2.831063 4.412658 19 H 2.144654 2.792161 4.616254 3.520232 3.873251 6 7 8 9 10 6 H 0.000000 7 C 2.155931 0.000000 8 H 2.567733 1.085812 0.000000 9 H 4.313568 2.178624 2.465410 0.000000 10 H 2.537650 3.374021 4.333933 4.845022 0.000000 11 S 4.004037 2.714537 3.521729 2.532059 3.553749 12 O 5.036839 3.459722 3.936623 2.594937 4.958562 13 O 3.182878 2.801216 3.799726 3.579846 2.040966 14 C 5.169910 3.638310 4.340937 2.690250 4.684673 15 H 5.840302 4.038527 4.547211 2.527654 5.616287 16 H 5.811811 4.537204 5.282609 3.773533 5.015496 17 C 4.166828 4.035171 4.997710 4.665893 2.712307 18 H 5.101394 4.730775 5.626168 5.004356 3.796636 19 H 4.312244 4.677119 5.635699 5.599511 2.547464 11 12 13 14 15 11 S 0.000000 12 O 1.438756 0.000000 13 O 1.598673 2.990487 0.000000 14 C 3.643822 4.318572 4.023040 0.000000 15 H 3.988414 4.308596 4.713010 1.082705 0.000000 16 H 4.483540 5.252454 4.636919 1.083739 1.795401 17 C 4.331691 5.644613 3.469257 3.046400 4.126879 18 H 5.003112 6.203570 4.370157 2.859370 3.891077 19 H 4.982382 6.371496 3.835051 4.127939 5.209154 16 17 18 19 16 H 0.000000 17 C 2.855274 0.000000 18 H 2.306494 1.085608 0.000000 19 H 3.887583 1.083556 1.793659 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 -1.571076 0.106862 -0.285241 2 6 0 -0.753816 1.393318 -0.276499 3 6 0 0.476838 -0.610952 0.915682 4 6 0 -0.815823 -1.046246 0.293153 5 6 0 -0.316270 1.650862 1.131945 6 1 0 -0.498113 2.609815 1.597963 7 6 0 0.325890 0.621165 1.717673 8 1 0 0.727514 0.655620 2.725888 9 1 0 1.025889 -1.422185 1.432852 10 1 0 -1.217290 2.241515 -0.807616 11 16 0 1.498368 -0.044462 -0.638371 12 8 0 2.749859 -0.700465 -0.367356 13 8 0 0.463417 1.106693 -1.037714 14 6 0 -1.205770 -2.326140 0.232847 15 1 0 -0.643966 -3.151475 0.651714 16 1 0 -2.122147 -2.658966 -0.240409 17 6 0 -2.830966 0.062738 -0.732843 18 1 0 -3.440648 -0.835397 -0.746441 19 1 0 -3.365380 0.912991 -1.139740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5700577 0.9930653 0.8496548 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 349.9746374822 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.004246 -0.000509 0.004475 Ang= -0.71 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) = -0.116848985681E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9997 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 -0.008783438 -0.002765800 0.002946241 2 6 0.000918253 -0.000496920 -0.000204183 3 6 -0.002784962 0.005290813 0.000335354 4 6 -0.000469940 -0.004386518 0.003252472 5 6 0.001503614 0.001510177 -0.005319218 6 1 0.000048778 -0.000700666 0.001875422 7 6 0.000376508 -0.001110609 -0.003576586 8 1 0.000125122 0.001049897 0.001510642 9 1 0.000598445 -0.001931891 0.000573588 10 1 0.000111296 -0.000513078 -0.000524471 11 16 -0.009783541 0.013092909 0.008594821 12 8 0.004248118 -0.008732801 -0.005624565 13 8 0.003681716 -0.004997689 -0.000562286 14 6 0.001800036 -0.001622693 -0.000711079 15 1 0.001664904 -0.001109189 -0.000783030 16 1 0.002141536 0.000265581 -0.001312974 17 6 0.001382575 0.003118278 0.001268492 18 1 0.002132086 0.001702902 -0.001324430 19 1 0.001088894 0.002337296 -0.000414210 ------------------------------------------------------------------- Cartesian Forces: Max 0.013092909 RMS 0.003681009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008570405 RMS 0.002036092 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.40D-03 DEPred=-9.50D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 4.0363D+00 1.5578D+00 Trust test= 1.48D+00 RLast= 5.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00757 0.00900 0.00948 0.01112 Eigenvalues --- 0.01523 0.01649 0.02489 0.02677 0.02770 Eigenvalues --- 0.02908 0.03212 0.04667 0.04776 0.07526 Eigenvalues --- 0.07965 0.07992 0.10078 0.11287 0.13089 Eigenvalues --- 0.14498 0.15988 0.15998 0.16006 0.16022 Eigenvalues --- 0.16253 0.18317 0.19296 0.20404 0.24909 Eigenvalues --- 0.25085 0.26449 0.27415 0.28089 0.29112 Eigenvalues --- 0.30966 0.31435 0.31582 0.31707 0.32412 Eigenvalues --- 0.34515 0.36934 0.37230 0.37234 0.37255 Eigenvalues --- 0.41667 0.51744 0.54249 0.70121 0.82876 Eigenvalues --- 1.13755 RFO step: Lambda=-1.73807143D-03 EMin= 1.86796136D-03 Quartic linear search produced a step of 0.42751. Iteration 1 RMS(Cart)= 0.05083399 RMS(Int)= 0.02673918 Iteration 2 RMS(Cart)= 0.01737479 RMS(Int)= 0.00714249 Iteration 3 RMS(Cart)= 0.00464726 RMS(Int)= 0.00465676 Iteration 4 RMS(Cart)= 0.00014667 RMS(Int)= 0.00465466 Iteration 5 RMS(Cart)= 0.00000200 RMS(Int)= 0.00465466 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00465466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88018 0.00219 -0.00252 -0.00072 -0.00414 2.87604 R2 2.82488 -0.00418 0.00455 0.00068 0.00326 2.82813 R3 2.52801 -0.00848 0.00203 -0.00195 0.00007 2.52808 R4 2.82922 0.00340 -0.00630 -0.00389 -0.01288 2.81635 R5 2.08413 0.00049 -0.00118 -0.00128 -0.00246 2.08167 R6 2.76653 0.00053 0.00418 0.00791 0.00902 2.77555 R7 2.83333 0.00061 -0.00270 -0.00354 -0.00738 2.82595 R8 2.79276 0.00293 -0.00412 -0.00272 -0.00609 2.78667 R9 2.09327 -0.00204 0.00312 0.00056 0.00368 2.09695 R10 3.67381 -0.00092 0.00849 0.00865 0.02306 3.69687 R11 2.53098 -0.00670 0.00071 -0.00302 -0.00231 2.52867 R12 2.04390 -0.00112 0.00139 0.00053 0.00191 2.04582 R13 2.54638 0.00091 -0.00110 0.00381 0.00052 2.54690 R14 2.05189 -0.00053 0.00067 0.00055 0.00123 2.05312 R15 2.71885 -0.00857 0.01029 0.01136 0.02166 2.74051 R16 3.02105 0.00462 -0.02318 -0.03241 -0.05253 2.96852 R17 2.04602 -0.00160 0.00186 0.00067 0.00253 2.04855 R18 2.04797 -0.00212 0.00254 0.00077 0.00331 2.05128 R19 2.05150 -0.00234 0.00304 0.00130 0.00434 2.05584 R20 2.04762 -0.00181 0.00188 0.00045 0.00233 2.04995 A1 1.95839 0.00000 0.00178 0.00212 0.00302 1.96141 A2 2.13502 0.00048 0.00025 0.00116 0.00175 2.13677 A3 2.18933 -0.00049 -0.00217 -0.00322 -0.00490 2.18442 A4 1.88315 0.00044 -0.00827 -0.00413 -0.01008 1.87308 A5 2.00540 0.00055 0.00298 0.00441 0.00614 2.01154 A6 1.85209 -0.00150 0.00226 -0.00634 -0.00645 1.84564 A7 2.03036 -0.00066 0.00698 0.00644 0.01305 2.04341 A8 1.85442 0.00133 0.00100 0.00293 0.00350 1.85792 A9 1.82305 -0.00023 -0.00512 -0.00459 -0.00791 1.81514 A10 1.95984 -0.00035 0.00200 0.00194 0.00402 1.96386 A11 1.99168 0.00170 0.00094 0.00637 0.00706 1.99875 A12 1.77799 -0.00200 0.00258 0.00026 0.00573 1.78372 A13 1.99088 -0.00067 -0.00059 -0.00358 -0.00529 1.98559 A14 1.81783 0.00138 -0.00323 -0.00420 -0.00596 1.81187 A15 1.90304 -0.00025 -0.00198 -0.00162 -0.00633 1.89670 A16 1.95227 0.00197 -0.00580 -0.00285 -0.00987 1.94240 A17 2.18050 -0.00155 0.00133 -0.00141 0.00044 2.18094 A18 2.14975 -0.00040 0.00419 0.00402 0.00848 2.15824 A19 2.10449 -0.00127 0.00881 0.00711 0.01687 2.12136 A20 2.00066 -0.00077 0.00008 -0.00082 -0.00320 1.99746 A21 2.17773 0.00204 -0.00860 -0.00575 -0.01338 2.16434 A22 2.03743 0.00015 0.00041 0.00013 0.00138 2.03880 A23 2.08583 -0.00160 0.00703 0.00421 0.01055 2.09638 A24 2.15993 0.00145 -0.00735 -0.00432 -0.01242 2.14751 A25 1.74531 0.00283 -0.01038 -0.01365 -0.06284 1.68246 A26 1.64018 0.00050 -0.00274 0.00020 -0.01238 1.62780 A27 2.78903 -0.00562 -0.01943 -0.07764 -0.10604 2.68299 A28 2.15239 -0.00149 0.00892 0.00918 0.02620 2.17860 A29 2.16514 -0.00103 0.00496 0.00453 0.00948 2.17462 A30 2.16437 -0.00087 0.00410 0.00370 0.00780 2.17217 A31 1.95368 0.00190 -0.00906 -0.00822 -0.01728 1.93639 A32 2.16565 -0.00115 0.00496 0.00418 0.00913 2.17478 A33 2.17033 -0.00135 0.00699 0.00621 0.01318 2.18351 A34 1.94711 0.00251 -0.01197 -0.01051 -0.02249 1.92462 D1 -0.97404 0.00038 -0.01827 -0.00835 -0.02755 -1.00159 D2 3.01248 0.00044 -0.02302 -0.01726 -0.04171 2.97077 D3 1.00763 0.00139 -0.01980 -0.00990 -0.03111 0.97652 D4 2.13698 0.00005 -0.02462 -0.00646 -0.03186 2.10512 D5 -0.15968 0.00010 -0.02936 -0.01536 -0.04602 -0.20570 D6 -2.16454 0.00105 -0.02615 -0.00801 -0.03542 -2.19995 D7 0.14342 -0.00009 0.02101 0.00968 0.02951 0.17293 D8 -2.96017 -0.00066 0.03582 0.01635 0.05074 -2.90943 D9 -2.96647 0.00023 0.02756 0.00762 0.03382 -2.93265 D10 0.21313 -0.00033 0.04238 0.01430 0.05504 0.26818 D11 -3.13473 0.00079 0.00225 -0.00080 0.00135 -3.13338 D12 0.02313 0.00012 0.00398 0.00898 0.01286 0.03598 D13 -0.02788 0.00042 -0.00492 0.00146 -0.00336 -0.03124 D14 3.12998 -0.00025 -0.00320 0.01124 0.00814 3.13812 D15 -2.23395 -0.00084 0.01294 0.02384 0.03696 -2.19699 D16 0.93305 -0.00103 0.00472 0.00147 0.00574 0.93879 D17 0.04904 -0.00022 0.01545 0.03168 0.04733 0.09637 D18 -3.06715 -0.00040 0.00723 0.00931 0.01612 -3.05103 D19 2.06912 0.00004 0.01366 0.03160 0.04727 2.11639 D20 -1.04707 -0.00014 0.00545 0.00922 0.01605 -1.03101 D21 -1.03225 0.00018 -0.00553 -0.01137 -0.02067 -1.05293 D22 0.96914 0.00060 -0.01343 -0.01760 -0.03344 0.93570 D23 3.12498 0.00038 -0.00750 -0.01108 -0.02073 3.10426 D24 0.75407 -0.00062 -0.01187 -0.00576 -0.01706 0.73701 D25 -2.42475 -0.00010 -0.02639 -0.01243 -0.03815 -2.46290 D26 3.05427 -0.00032 -0.00992 -0.00303 -0.01407 3.04020 D27 -0.12455 0.00020 -0.02443 -0.00970 -0.03517 -0.15971 D28 -1.18096 -0.00104 -0.01026 -0.00182 -0.01475 -1.19571 D29 1.92341 -0.00052 -0.02478 -0.00849 -0.03585 1.88756 D30 -0.85841 0.00129 -0.00296 -0.00023 -0.00452 -0.86293 D31 2.28396 0.00151 -0.01172 -0.02478 -0.03782 2.24613 D32 3.12418 -0.00020 -0.00568 -0.00794 -0.01362 3.11055 D33 -0.01665 0.00003 -0.01444 -0.03249 -0.04693 -0.06357 D34 1.05153 -0.00044 -0.00083 -0.00133 0.00062 1.05215 D35 -2.08930 -0.00022 -0.00959 -0.02588 -0.03268 -2.12198 D36 -2.32525 -0.00455 -0.05531 -0.12906 -0.18552 -2.51076 D37 1.07193 0.00009 -0.00517 -0.00836 -0.01397 1.05796 D38 1.91730 -0.00390 -0.05734 -0.12975 -0.18995 1.72735 D39 -0.96871 0.00074 -0.00720 -0.00905 -0.01840 -0.98711 D40 -0.21439 -0.00377 -0.05375 -0.12233 -0.17725 -0.39165 D41 -3.10040 0.00087 -0.00362 -0.00163 -0.00570 -3.10610 D42 3.13461 0.00043 -0.00737 -0.01379 -0.02124 3.11337 D43 -0.00809 0.00010 -0.00994 -0.00472 -0.01474 -0.02283 D44 0.03516 -0.00023 0.00908 -0.00623 0.00293 0.03810 D45 -3.10753 -0.00057 0.00651 0.00283 0.00943 -3.09811 D46 -0.02601 0.00012 0.00169 -0.00048 0.00249 -0.02352 D47 3.11477 -0.00012 0.01106 0.02522 0.03687 -3.13154 D48 -3.14098 -0.00001 -0.00746 -0.02415 -0.03011 3.11210 D49 -0.00020 -0.00025 0.00191 0.00155 0.00427 0.00408 D50 0.00452 -0.00063 0.01382 0.01752 0.03522 0.03974 D51 -2.33180 0.00144 0.15995 0.28112 0.42420 -1.90760 Item Value Threshold Converged? Maximum Force 0.008570 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.413606 0.001800 NO RMS Displacement 0.058082 0.001200 NO Predicted change in Energy=-1.212698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769471 0.519862 0.235697 2 6 0 3.249723 0.438293 -0.108530 3 6 0 2.310000 2.893892 -0.180442 4 6 0 1.281857 1.932045 0.323622 5 6 0 3.445626 1.158660 -1.398423 6 1 0 3.926864 0.684664 -2.244448 7 6 0 2.971658 2.420278 -1.410265 8 1 0 3.032303 3.067766 -2.280599 9 1 0 1.967251 3.947900 -0.234536 10 1 0 3.698045 -0.564094 -0.020865 11 16 0 3.706375 2.758531 1.182982 12 8 0 4.091199 4.156562 1.159533 13 8 0 3.941872 1.228134 0.918276 14 6 0 0.110033 2.307221 0.849573 15 1 0 -0.226586 3.334303 0.932904 16 1 0 -0.628741 1.622657 1.254390 17 6 0 1.008463 -0.569101 0.393012 18 1 0 -0.052831 -0.552002 0.631543 19 1 0 1.362220 -1.592400 0.326075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521937 0.000000 3 C 2.470094 2.630251 0.000000 4 C 1.496582 2.508096 1.495429 0.000000 5 C 2.426501 1.490346 2.405027 2.871491 0.000000 6 H 3.291295 2.254188 3.428565 3.891915 1.082599 7 C 2.786759 2.387488 1.474641 2.469850 1.347763 8 H 3.797144 3.417497 2.227692 3.337048 2.143305 9 H 3.465788 3.738711 1.109656 2.201131 3.364534 10 H 2.227147 1.101571 3.729585 3.491038 2.220195 11 S 3.108149 2.694447 1.956301 2.701827 3.048152 12 O 4.412423 4.017660 2.561745 3.679623 3.993409 13 O 2.384720 1.468758 2.577778 2.815099 2.370271 14 C 2.515001 3.777367 2.498993 1.338115 4.183163 15 H 3.520145 4.642864 2.804954 2.147779 4.863502 16 H 2.829367 4.278172 3.508701 2.147659 4.883972 17 C 1.337805 2.507914 3.743684 2.517000 3.483413 18 H 2.150900 3.526366 4.256345 2.836670 4.391620 19 H 2.153061 2.806290 4.613205 3.525362 3.857824 6 7 8 9 10 6 H 0.000000 7 C 2.149566 0.000000 8 H 2.545726 1.086462 0.000000 9 H 4.304479 2.173661 2.468875 0.000000 10 H 2.560484 3.371135 4.328975 4.837293 0.000000 11 S 4.012084 2.716460 3.542089 2.539392 3.534000 12 O 4.864994 3.297258 3.760484 2.549142 4.881854 13 O 3.209113 2.790094 3.800574 3.553201 2.038018 14 C 5.174345 3.648088 4.349260 2.704880 4.677173 15 H 5.862362 4.068740 4.584539 2.559754 5.613368 16 H 5.820244 4.549666 5.290343 3.789833 5.012908 17 C 4.128582 4.005288 4.946809 4.660085 2.721245 18 H 5.063461 4.706481 5.576858 5.007988 3.807211 19 H 4.286025 4.659050 5.594736 5.601364 2.575628 11 12 13 14 15 11 S 0.000000 12 O 1.450216 0.000000 13 O 1.570874 2.942141 0.000000 14 C 3.639851 4.400661 3.981474 0.000000 15 H 3.982742 4.401220 4.670354 1.084045 0.000000 16 H 4.482025 5.357939 4.599906 1.085492 1.787404 17 C 4.356136 5.694094 3.480064 3.047761 4.129574 18 H 5.039380 6.294627 4.382779 2.872145 3.901842 19 H 5.015970 6.418141 3.867909 4.129051 5.212000 16 17 18 19 16 H 0.000000 17 C 2.868137 0.000000 18 H 2.334257 1.087903 0.000000 19 H 3.893879 1.084789 1.782725 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 -1.579880 0.158906 -0.251132 2 6 0 -0.706387 1.405138 -0.265492 3 6 0 0.460380 -0.656535 0.877477 4 6 0 -0.855136 -1.038873 0.277857 5 6 0 -0.234265 1.632129 1.129753 6 1 0 -0.384604 2.579598 1.631471 7 6 0 0.374683 0.569520 1.692346 8 1 0 0.764144 0.578282 2.706566 9 1 0 0.998080 -1.488813 1.377005 10 1 0 -1.131257 2.270698 -0.798174 11 16 0 1.485468 -0.102281 -0.693863 12 8 0 2.763142 -0.620574 -0.244365 13 8 0 0.481028 1.050592 -1.053903 14 6 0 -1.282167 -2.302499 0.170867 15 1 0 -0.740290 -3.168189 0.534326 16 1 0 -2.216453 -2.597549 -0.296411 17 6 0 -2.861334 0.176575 -0.634910 18 1 0 -3.519152 -0.689913 -0.632055 19 1 0 -3.386686 1.046067 -1.015376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6102138 0.9887379 0.8488372 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 350.5360775290 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.006498 -0.003766 0.012017 Ang= -1.62 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) = -0.129802849839E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9996 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 -0.012495302 -0.004652177 0.004038580 2 6 0.000956112 -0.000371646 0.000992635 3 6 -0.003755653 0.007621428 0.002972151 4 6 0.000393151 -0.005951647 0.003946696 5 6 0.001754434 0.001907748 -0.009218300 6 1 0.001045991 -0.001273683 0.003102406 7 6 -0.000837173 -0.001853582 -0.006475356 8 1 0.000938363 0.002458157 0.002483577 9 1 0.000726842 -0.002718516 0.001126488 10 1 0.000416470 -0.000981207 -0.000619924 11 16 -0.018718388 0.032541018 0.000691060 12 8 0.008085840 -0.013703190 -0.000589724 13 8 0.010613706 -0.018645252 0.000865423 14 6 -0.000664952 -0.000969455 0.000516210 15 1 0.002658517 -0.001409286 -0.001787049 16 1 0.003271495 0.000004099 -0.001945132 17 6 0.000307070 0.001451696 0.002574182 18 1 0.003108281 0.003113463 -0.001757207 19 1 0.002195198 0.003432031 -0.000916716 ------------------------------------------------------------------- Cartesian Forces: Max 0.032541018 RMS 0.006887083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016825748 RMS 0.003310508 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.30D-03 DEPred=-1.21D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 4.0363D+00 1.7581D+00 Trust test= 1.07D+00 RLast= 5.86D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00695 0.00881 0.00931 0.01137 Eigenvalues --- 0.01546 0.01660 0.02490 0.02678 0.02766 Eigenvalues --- 0.03187 0.03373 0.04613 0.04731 0.07599 Eigenvalues --- 0.07937 0.07994 0.09850 0.11357 0.12938 Eigenvalues --- 0.14041 0.15978 0.15998 0.16006 0.16022 Eigenvalues --- 0.16113 0.18030 0.19207 0.20324 0.24875 Eigenvalues --- 0.25094 0.26439 0.27313 0.28058 0.29024 Eigenvalues --- 0.30893 0.31434 0.31582 0.31686 0.32076 Eigenvalues --- 0.34359 0.36880 0.37230 0.37232 0.37255 Eigenvalues --- 0.41137 0.52430 0.54256 0.74227 0.83041 Eigenvalues --- 1.01644 RFO step: Lambda=-2.63349759D-03 EMin= 4.15500466D-03 Quartic linear search produced a step of -0.09189. Iteration 1 RMS(Cart)= 0.03056326 RMS(Int)= 0.00207477 Iteration 2 RMS(Cart)= 0.00193810 RMS(Int)= 0.00028363 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00028356 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87604 0.00483 0.00038 0.00159 0.00202 2.87806 R2 2.82813 -0.00289 -0.00030 -0.00322 -0.00349 2.82464 R3 2.52808 -0.00971 -0.00001 -0.00324 -0.00325 2.52484 R4 2.81635 0.00595 0.00118 -0.00132 -0.00037 2.81598 R5 2.08167 0.00101 0.00023 -0.00066 -0.00043 2.08124 R6 2.77555 0.00032 -0.00083 0.00379 0.00278 2.77833 R7 2.82595 0.00240 0.00068 -0.00166 -0.00105 2.82490 R8 2.78667 0.00564 0.00056 0.00020 0.00080 2.78747 R9 2.09695 -0.00286 -0.00034 -0.00214 -0.00248 2.09447 R10 3.69687 -0.00185 -0.00212 0.00347 0.00166 3.69853 R11 2.52867 -0.00654 0.00021 -0.00313 -0.00292 2.52576 R12 2.04582 -0.00140 -0.00018 -0.00165 -0.00183 2.04399 R13 2.54690 0.00283 -0.00005 -0.00387 -0.00413 2.54277 R14 2.05312 -0.00047 -0.00011 -0.00067 -0.00079 2.05233 R15 2.74051 -0.01105 -0.00199 0.00758 0.00559 2.74610 R16 2.96852 0.01683 0.00483 -0.01262 -0.00766 2.96086 R17 2.04855 -0.00230 -0.00023 -0.00080 -0.00103 2.04752 R18 2.05128 -0.00295 -0.00030 -0.00157 -0.00187 2.04941 R19 2.05584 -0.00337 -0.00040 -0.00121 -0.00161 2.05423 R20 2.04995 -0.00247 -0.00021 -0.00104 -0.00125 2.04870 A1 1.96141 0.00013 -0.00028 0.00035 0.00004 1.96145 A2 2.13677 -0.00003 -0.00016 0.00107 0.00085 2.13762 A3 2.18442 -0.00012 0.00045 -0.00085 -0.00046 2.18397 A4 1.87308 0.00040 0.00093 0.00194 0.00303 1.87611 A5 2.01154 0.00070 -0.00056 0.00254 0.00193 2.01346 A6 1.84564 -0.00189 0.00059 -0.01270 -0.01238 1.83327 A7 2.04341 -0.00069 -0.00120 0.00129 0.00002 2.04343 A8 1.85792 0.00232 -0.00032 0.00821 0.00794 1.86586 A9 1.81514 -0.00091 0.00073 -0.00265 -0.00180 1.81334 A10 1.96386 -0.00112 -0.00037 -0.00251 -0.00285 1.96101 A11 1.99875 0.00263 -0.00065 0.01033 0.00974 2.00849 A12 1.78372 -0.00151 -0.00053 0.00401 0.00354 1.78727 A13 1.98559 -0.00089 0.00049 -0.00559 -0.00524 1.98035 A14 1.81187 0.00203 0.00055 -0.00456 -0.00393 1.80793 A15 1.89670 -0.00130 0.00058 -0.00223 -0.00178 1.89493 A16 1.94240 0.00272 0.00091 0.00019 0.00097 1.94337 A17 2.18094 -0.00172 -0.00004 -0.00206 -0.00206 2.17888 A18 2.15824 -0.00095 -0.00078 0.00100 0.00024 2.15848 A19 2.12136 -0.00237 -0.00155 0.00075 -0.00075 2.12061 A20 1.99746 -0.00110 0.00029 -0.00037 -0.00029 1.99718 A21 2.16434 0.00347 0.00123 -0.00050 0.00079 2.16513 A22 2.03880 0.00091 -0.00013 0.00174 0.00171 2.04052 A23 2.09638 -0.00307 -0.00097 -0.00159 -0.00259 2.09379 A24 2.14751 0.00219 0.00114 -0.00011 0.00100 2.14852 A25 1.68246 0.00542 0.00577 -0.01067 -0.00681 1.67566 A26 1.62780 0.00021 0.00114 0.00119 0.00175 1.62955 A27 2.68299 -0.00854 0.00974 -0.10640 -0.09558 2.58741 A28 2.17860 -0.00344 -0.00241 0.00061 -0.00166 2.17693 A29 2.17462 -0.00189 -0.00087 0.00019 -0.00069 2.17392 A30 2.17217 -0.00148 -0.00072 0.00090 0.00017 2.17234 A31 1.93639 0.00338 0.00159 -0.00105 0.00052 1.93691 A32 2.17478 -0.00203 -0.00084 0.00032 -0.00056 2.17422 A33 2.18351 -0.00240 -0.00121 0.00065 -0.00060 2.18291 A34 1.92462 0.00445 0.00207 -0.00064 0.00139 1.92601 D1 -1.00159 0.00062 0.00253 0.00093 0.00341 -0.99818 D2 2.97077 0.00061 0.00383 -0.00484 -0.00109 2.96969 D3 0.97652 0.00257 0.00286 0.00527 0.00804 0.98456 D4 2.10512 -0.00010 0.00293 0.01783 0.02072 2.12584 D5 -0.20570 -0.00011 0.00423 0.01206 0.01622 -0.18948 D6 -2.19995 0.00185 0.00325 0.02217 0.02535 -2.17461 D7 0.17293 -0.00023 -0.00271 0.00184 -0.00097 0.17197 D8 -2.90943 -0.00134 -0.00466 0.01781 0.01305 -2.89638 D9 -2.93265 0.00051 -0.00311 -0.01566 -0.01885 -2.95150 D10 0.26818 -0.00060 -0.00506 0.00032 -0.00484 0.26334 D11 -3.13338 0.00127 -0.00012 0.00485 0.00473 -3.12865 D12 0.03598 0.00007 -0.00118 -0.01122 -0.01240 0.02358 D13 -0.03124 0.00046 0.00031 0.02400 0.02431 -0.00693 D14 3.13812 -0.00074 -0.00075 0.00793 0.00718 -3.13789 D15 -2.19699 -0.00146 -0.00340 0.01073 0.00728 -2.18972 D16 0.93879 -0.00163 -0.00053 -0.01033 -0.01084 0.92794 D17 0.09637 -0.00067 -0.00435 0.01732 0.01294 0.10932 D18 -3.05103 -0.00084 -0.00148 -0.00374 -0.00518 -3.05621 D19 2.11639 -0.00056 -0.00434 0.02054 0.01635 2.13274 D20 -1.03101 -0.00073 -0.00148 -0.00052 -0.00177 -1.03278 D21 -1.05293 -0.00075 0.00190 -0.03605 -0.03424 -1.08716 D22 0.93570 -0.00011 0.00307 -0.03594 -0.03293 0.90276 D23 3.10426 -0.00022 0.00190 -0.03171 -0.02985 3.07441 D24 0.73701 -0.00101 0.00157 -0.00054 0.00103 0.73804 D25 -2.46290 0.00004 0.00351 -0.01639 -0.01288 -2.47579 D26 3.04020 -0.00088 0.00129 -0.00120 -0.00004 3.04016 D27 -0.15971 0.00018 0.00323 -0.01706 -0.01395 -0.17366 D28 -1.19571 -0.00212 0.00136 0.00357 0.00480 -1.19090 D29 1.88756 -0.00107 0.00329 -0.01228 -0.00911 1.87846 D30 -0.86293 0.00148 0.00042 -0.00928 -0.00901 -0.87193 D31 2.24613 0.00227 0.00348 -0.00802 -0.00459 2.24154 D32 3.11055 -0.00040 0.00125 -0.01650 -0.01537 3.09518 D33 -0.06357 0.00039 0.00431 -0.01524 -0.01096 -0.07453 D34 1.05215 0.00035 -0.00006 -0.00808 -0.00814 1.04401 D35 -2.12198 0.00114 0.00300 -0.00682 -0.00373 -2.12570 D36 -2.51076 -0.00761 0.01705 -0.14013 -0.12364 -2.63441 D37 1.05796 -0.00057 0.00128 -0.02191 -0.02055 1.03741 D38 1.72735 -0.00655 0.01746 -0.13726 -0.12044 1.60691 D39 -0.98711 0.00049 0.00169 -0.01903 -0.01735 -1.00446 D40 -0.39165 -0.00598 0.01629 -0.12715 -0.11135 -0.50300 D41 -3.10610 0.00106 0.00052 -0.00893 -0.00826 -3.11437 D42 3.11337 0.00115 0.00195 -0.01396 -0.01199 3.10139 D43 -0.02283 0.00038 0.00135 -0.02477 -0.02340 -0.04623 D44 0.03810 -0.00020 -0.00027 0.00398 0.00369 0.04179 D45 -3.09811 -0.00097 -0.00087 -0.00684 -0.00773 -3.10583 D46 -0.02352 0.00050 -0.00023 0.01355 0.01339 -0.01014 D47 -3.13154 -0.00021 -0.00339 0.01227 0.00889 -3.12265 D48 3.11210 0.00030 0.00277 -0.00810 -0.00527 3.10683 D49 0.00408 -0.00040 -0.00039 -0.00937 -0.00976 -0.00568 D50 0.03974 0.00037 -0.00324 0.03917 0.03604 0.07579 D51 -1.90760 -0.00584 -0.03898 0.15408 0.11388 -1.79372 Item Value Threshold Converged? Maximum Force 0.016826 0.000450 NO RMS Force 0.003311 0.000300 NO Maximum Displacement 0.202486 0.001800 NO RMS Displacement 0.030794 0.001200 NO Predicted change in Energy=-1.370174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.762620 0.520520 0.229014 2 6 0 3.246980 0.445462 -0.103533 3 6 0 2.298168 2.897330 -0.170438 4 6 0 1.270013 1.928873 0.319089 5 6 0 3.456218 1.175359 -1.385729 6 1 0 3.941012 0.705628 -2.230864 7 6 0 2.969914 2.429927 -1.397675 8 1 0 3.030073 3.081123 -2.264753 9 1 0 1.961508 3.951852 -0.225867 10 1 0 3.700020 -0.554579 -0.016199 11 16 0 3.691125 2.758783 1.197417 12 8 0 4.182510 4.118645 1.052382 13 8 0 3.913454 1.228065 0.947617 14 6 0 0.099517 2.295929 0.849782 15 1 0 -0.237587 3.321244 0.944954 16 1 0 -0.641772 1.605920 1.237756 17 6 0 1.008399 -0.569884 0.394230 18 1 0 -0.054773 -0.556082 0.620414 19 1 0 1.367401 -1.590945 0.331899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523005 0.000000 3 C 2.468927 2.629900 0.000000 4 C 1.494735 2.507492 1.494875 0.000000 5 C 2.429914 1.490153 2.404827 2.872922 0.000000 6 H 3.290996 2.252754 3.427513 3.890093 1.081631 7 C 2.783795 2.385303 1.475066 2.467387 1.345577 8 H 3.792360 3.415351 2.226121 3.331926 2.141546 9 H 3.467061 3.736599 1.108346 2.206261 3.359815 10 H 2.229234 1.101342 3.728894 3.490686 2.219851 11 S 3.109140 2.690946 1.957180 2.705919 3.038923 12 O 4.413649 3.962780 2.556882 3.716916 3.890349 13 O 2.375520 1.470229 2.577914 2.806058 2.378307 14 C 2.510645 3.773534 2.497319 1.336572 4.185765 15 H 3.515317 4.638066 2.802474 2.145522 4.866324 16 H 2.824315 4.274121 3.506280 2.145500 4.884832 17 C 1.336086 2.507975 3.742182 2.513538 3.493700 18 H 2.148298 3.525445 4.252979 2.832111 4.398813 19 H 2.150597 2.805240 4.611212 3.521188 3.868571 6 7 8 9 10 6 H 0.000000 7 C 2.147194 0.000000 8 H 2.544392 1.086047 0.000000 9 H 4.298421 2.169395 2.461109 0.000000 10 H 2.559481 3.368800 4.327026 4.834698 0.000000 11 S 4.003873 2.713447 3.539423 2.537859 3.528641 12 O 4.742015 3.213244 3.661686 2.567994 4.818058 13 O 3.221248 2.799131 3.812283 3.550517 2.037723 14 C 5.174603 3.648041 4.347990 2.714058 4.673215 15 H 5.864125 4.070679 4.586663 2.569923 5.608081 16 H 5.817539 4.546291 5.284528 3.797717 5.009124 17 C 4.137423 4.007160 4.948454 4.662514 2.722776 18 H 5.068333 4.705068 5.574022 5.010294 3.808379 19 H 4.297147 4.661211 5.597794 5.602380 2.576109 11 12 13 14 15 11 S 0.000000 12 O 1.453176 0.000000 13 O 1.566820 2.904964 0.000000 14 C 3.637957 4.475955 3.961820 0.000000 15 H 3.976793 4.492733 4.648930 1.083499 0.000000 16 H 4.483828 5.442596 4.580070 1.084502 1.786459 17 C 4.349960 5.700039 3.460954 3.040802 4.122700 18 H 5.035177 6.324099 4.363149 2.865375 3.895177 19 H 5.006890 6.406508 3.848157 4.121106 5.203982 16 17 18 19 16 H 0.000000 17 C 2.858098 0.000000 18 H 2.323775 1.087053 0.000000 19 H 3.882950 1.084128 1.782347 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 -1.580781 0.202772 -0.226959 2 6 0 -0.662963 1.418052 -0.242759 3 6 0 0.446358 -0.697455 0.857429 4 6 0 -0.891801 -1.024327 0.276796 5 6 0 -0.154445 1.613381 1.144256 6 1 0 -0.267074 2.557552 1.659795 7 6 0 0.415392 0.521884 1.686931 8 1 0 0.817227 0.502046 2.695708 9 1 0 0.968893 -1.546969 1.340867 10 1 0 -1.062845 2.304551 -0.759643 11 16 0 1.468065 -0.153966 -0.720953 12 8 0 2.764557 -0.570640 -0.213793 13 8 0 0.486556 1.017251 -1.067099 14 6 0 -1.360408 -2.269616 0.149965 15 1 0 -0.840429 -3.159074 0.485310 16 1 0 -2.314907 -2.523541 -0.297918 17 6 0 -2.860172 0.264988 -0.606978 18 1 0 -3.547826 -0.576882 -0.598520 19 1 0 -3.358045 1.154817 -0.975297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6281375 0.9859071 0.8520759 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 350.8571253428 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.005275 -0.003714 0.011716 Ang= -1.53 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) = -0.153925342139E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9996 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 -0.010482642 -0.004322300 0.003846197 2 6 0.000387400 -0.000048371 0.001511426 3 6 -0.003286489 0.007015634 0.003931641 4 6 0.001839251 -0.005011575 0.003955277 5 6 0.001264500 -0.000794779 -0.008413143 6 1 0.001704259 -0.001434123 0.002781192 7 6 -0.001024715 0.000629443 -0.006540562 8 1 0.001070816 0.002725460 0.002114358 9 1 -0.000070253 -0.002489964 0.001446627 10 1 0.000479210 -0.001024325 -0.000506162 11 16 -0.020238804 0.037182437 -0.001848520 12 8 0.008487641 -0.013649056 0.001146668 13 8 0.012907164 -0.023057185 -0.000052895 14 6 -0.002594049 -0.000106998 0.000234041 15 1 0.002437803 -0.001071297 -0.001720488 16 1 0.002990057 -0.000233841 -0.001301961 17 6 -0.000779893 -0.000214663 0.001239473 18 1 0.002667577 0.002957506 -0.001140587 19 1 0.002241167 0.002947997 -0.000682583 ------------------------------------------------------------------- Cartesian Forces: Max 0.037182437 RMS 0.007530922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021040941 RMS 0.003485150 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.41D-03 DEPred=-1.37D-03 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.0363D+00 8.2565D-01 Trust test= 1.76D+00 RLast= 2.75D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00554 0.00873 0.00924 0.01138 Eigenvalues --- 0.01543 0.01604 0.02431 0.02677 0.02757 Eigenvalues --- 0.03077 0.03648 0.04541 0.04656 0.06109 Eigenvalues --- 0.07971 0.08093 0.08219 0.11375 0.12132 Eigenvalues --- 0.13480 0.15461 0.15983 0.15998 0.16006 Eigenvalues --- 0.16023 0.16391 0.18786 0.20331 0.24750 Eigenvalues --- 0.25002 0.26447 0.27125 0.28022 0.28587 Eigenvalues --- 0.30206 0.31179 0.31446 0.31582 0.31734 Eigenvalues --- 0.34517 0.36903 0.37183 0.37232 0.37256 Eigenvalues --- 0.37402 0.51124 0.54311 0.57302 0.84238 Eigenvalues --- 1.02334 RFO step: Lambda=-1.22695895D-02 EMin= 2.48189403D-03 Quartic linear search produced a step of 1.95671. Iteration 1 RMS(Cart)= 0.06482308 RMS(Int)= 0.03746150 Iteration 2 RMS(Cart)= 0.04823554 RMS(Int)= 0.00471439 Iteration 3 RMS(Cart)= 0.00442724 RMS(Int)= 0.00079572 Iteration 4 RMS(Cart)= 0.00000771 RMS(Int)= 0.00079571 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87806 0.00499 0.00395 0.02072 0.02428 2.90235 R2 2.82464 -0.00053 -0.00683 -0.02445 -0.03048 2.79416 R3 2.52484 -0.00705 -0.00635 -0.01971 -0.02607 2.49877 R4 2.81598 0.00544 -0.00072 0.02723 0.02609 2.84207 R5 2.08124 0.00109 -0.00084 0.00400 0.00316 2.08439 R6 2.77833 0.00004 0.00544 0.00379 0.00946 2.78779 R7 2.82490 0.00276 -0.00205 0.00930 0.00823 2.83313 R8 2.78747 0.00607 0.00157 0.02716 0.02814 2.81561 R9 2.09447 -0.00242 -0.00485 -0.02000 -0.02484 2.06963 R10 3.69853 -0.00240 0.00325 -0.03872 -0.03543 3.66310 R11 2.52576 -0.00398 -0.00571 -0.01212 -0.01782 2.50793 R12 2.04399 -0.00079 -0.00358 -0.01136 -0.01494 2.02905 R13 2.54277 0.00545 -0.00809 -0.00287 -0.01209 2.53068 R14 2.05233 0.00001 -0.00154 -0.00477 -0.00631 2.04602 R15 2.74610 -0.01002 0.01094 -0.01932 -0.00838 2.73773 R16 2.96086 0.02104 -0.01499 0.06560 0.05096 3.01182 R17 2.04752 -0.00192 -0.00202 -0.01129 -0.01331 2.03421 R18 2.04941 -0.00236 -0.00366 -0.01613 -0.01979 2.02962 R19 2.05423 -0.00281 -0.00314 -0.01754 -0.02068 2.03355 R20 2.04870 -0.00200 -0.00244 -0.01193 -0.01437 2.03433 A1 1.96145 0.00034 0.00008 -0.00357 -0.00515 1.95630 A2 2.13762 -0.00050 0.00166 -0.00145 0.00058 2.13820 A3 2.18397 0.00014 -0.00089 0.00508 0.00454 2.18851 A4 1.87611 0.00019 0.00593 0.02012 0.02651 1.90262 A5 2.01346 0.00076 0.00377 -0.00311 0.00142 2.01488 A6 1.83327 -0.00157 -0.02422 -0.02015 -0.04651 1.78676 A7 2.04343 -0.00064 0.00004 -0.01758 -0.01844 2.02499 A8 1.86586 0.00233 0.01554 0.02075 0.03745 1.90331 A9 1.81334 -0.00107 -0.00351 0.00005 -0.00308 1.81026 A10 1.96101 -0.00123 -0.00558 -0.00727 -0.01248 1.94853 A11 2.00849 0.00233 0.01906 0.03001 0.04928 2.05777 A12 1.78727 -0.00093 0.00693 -0.02129 -0.01522 1.77205 A13 1.98035 -0.00063 -0.01025 -0.00714 -0.01797 1.96238 A14 1.80793 0.00169 -0.00770 -0.00739 -0.01584 1.79209 A15 1.89493 -0.00135 -0.00347 0.00818 0.00524 1.90017 A16 1.94337 0.00261 0.00189 0.02642 0.02827 1.97163 A17 2.17888 -0.00131 -0.00404 -0.01184 -0.01610 2.16278 A18 2.15848 -0.00121 0.00047 -0.01438 -0.01410 2.14438 A19 2.12061 -0.00252 -0.00147 -0.03647 -0.03808 2.08254 A20 1.99718 -0.00083 -0.00056 -0.00044 -0.00145 1.99572 A21 2.16513 0.00335 0.00154 0.03694 0.03825 2.20338 A22 2.04052 0.00073 0.00335 0.00816 0.01103 2.05155 A23 2.09379 -0.00290 -0.00508 -0.03715 -0.04222 2.05156 A24 2.14852 0.00218 0.00196 0.02959 0.03154 2.18006 A25 1.67566 0.00665 -0.01332 0.12374 0.11234 1.78799 A26 1.62955 0.00044 0.00343 0.04165 0.04353 1.67309 A27 2.58741 -0.00856 -0.18702 -0.19518 -0.38187 2.20553 A28 2.17693 -0.00411 -0.00325 -0.05986 -0.06480 2.11213 A29 2.17392 -0.00181 -0.00135 -0.02271 -0.02449 2.14944 A30 2.17234 -0.00141 0.00033 -0.01723 -0.01733 2.15501 A31 1.93691 0.00322 0.00102 0.03979 0.04038 1.97730 A32 2.17422 -0.00192 -0.00109 -0.02289 -0.02499 2.14923 A33 2.18291 -0.00230 -0.00117 -0.03012 -0.03230 2.15061 A34 1.92601 0.00423 0.00272 0.05342 0.05513 1.98114 D1 -0.99818 0.00049 0.00667 0.03803 0.04464 -0.95354 D2 2.96969 0.00056 -0.00213 0.04661 0.04436 3.01405 D3 0.98456 0.00248 0.01573 0.06092 0.07614 1.06070 D4 2.12584 -0.00031 0.04054 0.04127 0.08184 2.20768 D5 -0.18948 -0.00023 0.03174 0.04984 0.08156 -0.10792 D6 -2.17461 0.00169 0.04959 0.06416 0.11334 -2.06127 D7 0.17197 -0.00010 -0.00189 -0.02890 -0.03075 0.14122 D8 -2.89638 -0.00140 0.02553 -0.03149 -0.00569 -2.90207 D9 -2.95150 0.00072 -0.03688 -0.03215 -0.06918 -3.02067 D10 0.26334 -0.00057 -0.00946 -0.03474 -0.04412 0.21922 D11 -3.12865 0.00090 0.00925 0.03520 0.04426 -3.08439 D12 0.02358 0.00030 -0.02427 -0.01792 -0.04232 -0.01874 D13 -0.00693 0.00000 0.04757 0.03875 0.08644 0.07951 D14 -3.13789 -0.00059 0.01405 -0.01437 -0.00014 -3.13802 D15 -2.18972 -0.00154 0.01424 -0.02694 -0.01371 -2.20343 D16 0.92794 -0.00153 -0.02122 -0.02490 -0.04585 0.88209 D17 0.10932 -0.00084 0.02533 -0.02737 -0.00246 0.10686 D18 -3.05621 -0.00084 -0.01013 -0.02533 -0.03460 -3.09081 D19 2.13274 -0.00091 0.03199 -0.02276 0.00927 2.14201 D20 -1.03278 -0.00090 -0.00346 -0.02072 -0.02288 -1.05566 D21 -1.08716 -0.00064 -0.06699 -0.03170 -0.09572 -1.18288 D22 0.90276 -0.00014 -0.06444 -0.00917 -0.07191 0.83086 D23 3.07441 -0.00028 -0.05841 -0.01903 -0.07582 2.99858 D24 0.73804 -0.00109 0.00201 -0.00050 0.00168 0.73972 D25 -2.47579 0.00018 -0.02521 0.00215 -0.02320 -2.49899 D26 3.04016 -0.00098 -0.00007 0.01093 0.01092 3.05108 D27 -0.17366 0.00029 -0.02729 0.01358 -0.01397 -0.18763 D28 -1.19090 -0.00207 0.00940 0.02192 0.03204 -1.15887 D29 1.87846 -0.00080 -0.01782 0.02457 0.00715 1.88561 D30 -0.87193 0.00154 -0.01762 0.01825 0.00025 -0.87169 D31 2.24154 0.00216 -0.00898 0.04195 0.03237 2.27391 D32 3.09518 -0.00004 -0.03008 -0.01145 -0.04186 3.05332 D33 -0.07453 0.00058 -0.02144 0.01226 -0.00973 -0.08426 D34 1.04401 0.00085 -0.01593 -0.01315 -0.03002 1.01399 D35 -2.12570 0.00147 -0.00729 0.01056 0.00210 -2.12360 D36 -2.63441 -0.00780 -0.24193 -0.17514 -0.41689 -3.05130 D37 1.03741 -0.00094 -0.04022 -0.02002 -0.06184 0.97557 D38 1.60691 -0.00672 -0.23566 -0.15630 -0.39222 1.21469 D39 -1.00446 0.00014 -0.03395 -0.00118 -0.03716 -1.04162 D40 -0.50300 -0.00625 -0.21788 -0.14800 -0.36556 -0.86856 D41 -3.11437 0.00062 -0.01617 0.00712 -0.01051 -3.12488 D42 3.10139 0.00129 -0.02346 0.00744 -0.01586 3.08553 D43 -0.04623 0.00086 -0.04579 -0.02585 -0.07147 -0.11770 D44 0.04179 -0.00031 0.00722 0.00291 0.00994 0.05173 D45 -3.10583 -0.00074 -0.01512 -0.03039 -0.04566 3.13169 D46 -0.01014 0.00039 0.02619 0.00598 0.03261 0.02248 D47 -3.12265 -0.00016 0.01740 -0.01735 -0.00080 -3.12345 D48 3.10683 0.00030 -0.01031 0.00692 -0.00338 3.10344 D49 -0.00568 -0.00025 -0.01910 -0.01641 -0.03680 -0.04248 D50 0.07579 0.00070 0.07052 0.01528 0.08563 0.16142 D51 -1.79372 -0.00844 0.22284 -0.19186 0.03251 -1.76121 Item Value Threshold Converged? Maximum Force 0.021041 0.000450 NO RMS Force 0.003485 0.000300 NO Maximum Displacement 0.637305 0.001800 NO RMS Displacement 0.106281 0.001200 NO Predicted change in Energy=-1.247349D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738602 0.529719 0.235826 2 6 0 3.235908 0.478064 -0.102196 3 6 0 2.235091 2.929886 -0.159882 4 6 0 1.231229 1.916944 0.302612 5 6 0 3.477884 1.244252 -1.373530 6 1 0 3.990328 0.765439 -2.186566 7 6 0 2.950172 2.475014 -1.385332 8 1 0 3.007426 3.165762 -2.217107 9 1 0 1.915098 3.975180 -0.226402 10 1 0 3.700928 -0.520376 -0.042934 11 16 0 3.598494 2.777483 1.209574 12 8 0 4.519757 3.836919 0.852187 13 8 0 3.840064 1.212921 1.025320 14 6 0 0.058261 2.252114 0.825212 15 1 0 -0.277569 3.271074 0.912935 16 1 0 -0.671551 1.534861 1.151496 17 6 0 1.022417 -0.559238 0.458785 18 1 0 -0.037092 -0.538492 0.645932 19 1 0 1.429356 -1.554353 0.403569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535856 0.000000 3 C 2.482718 2.648848 0.000000 4 C 1.478608 2.500596 1.499230 0.000000 5 C 2.475012 1.503957 2.420503 2.882607 0.000000 6 H 3.315692 2.235247 3.445741 3.890321 1.073726 7 C 2.807175 2.390794 1.489959 2.472926 1.339177 8 H 3.817790 3.427648 2.210048 3.326169 2.150617 9 H 3.480806 3.740293 1.095199 2.232458 3.349055 10 H 2.243018 1.103013 3.750555 3.487025 2.221293 11 S 3.075683 2.671991 1.938429 2.677134 3.006288 12 O 4.364894 3.720352 2.658325 3.847434 3.572287 13 O 2.346531 1.475232 2.632225 2.797136 2.426239 14 C 2.477411 3.755633 2.483621 1.327141 4.188564 15 H 3.469647 4.601730 2.753327 2.117224 4.841421 16 H 2.767237 4.237547 3.480571 2.118293 4.866006 17 C 1.322293 2.508035 3.745306 2.489874 3.555175 18 H 2.112427 3.507935 4.223955 2.784901 4.428482 19 H 2.113557 2.765890 4.590761 3.478412 3.897016 6 7 8 9 10 6 H 0.000000 7 C 2.155585 0.000000 8 H 2.593951 1.082709 0.000000 9 H 4.295493 2.159860 2.410652 0.000000 10 H 2.516392 3.367199 4.335387 4.840751 0.000000 11 S 3.966814 2.691718 3.498894 2.516014 3.529184 12 O 4.352964 3.053666 3.486855 2.822538 4.523023 13 O 3.246387 2.862871 3.875590 3.591988 2.040795 14 C 5.171282 3.646826 4.334516 2.742753 4.659334 15 H 5.839525 4.041542 4.538661 2.569367 5.578281 16 H 5.785135 4.520649 5.248066 3.813728 4.976870 17 C 4.190602 4.040259 4.997628 4.671971 2.725372 18 H 5.093465 4.704359 5.584584 4.994522 3.801007 19 H 4.318427 4.663566 5.624743 5.586461 2.535451 11 12 13 14 15 11 S 0.000000 12 O 1.448743 0.000000 13 O 1.593788 2.716122 0.000000 14 C 3.599583 4.734689 3.927085 0.000000 15 H 3.918609 4.830964 4.604729 1.076456 0.000000 16 H 4.447558 5.686716 4.524847 1.074029 1.796265 17 C 4.281771 5.631372 3.376484 2.994589 4.070320 18 H 4.952865 6.320730 4.271267 2.797984 3.826475 19 H 4.911171 6.230381 3.722350 4.067785 5.143714 16 17 18 19 16 H 0.000000 17 C 2.781120 0.000000 18 H 2.226415 1.076110 0.000000 19 H 3.810046 1.076523 1.800328 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 -1.553824 0.348712 -0.182249 2 6 0 -0.486457 1.452777 -0.157349 3 6 0 0.370213 -0.851971 0.827865 4 6 0 -1.018289 -0.952691 0.271441 5 6 0 0.113959 1.522807 1.219780 6 1 0 0.129567 2.462283 1.739423 7 6 0 0.526126 0.343803 1.702960 8 1 0 0.967642 0.194906 2.680279 9 1 0 0.812723 -1.752193 1.267463 10 1 0 -0.789792 2.415288 -0.602542 11 16 0 1.384841 -0.360440 -0.748977 12 8 0 2.748925 -0.380934 -0.261422 13 8 0 0.525375 0.935554 -1.098086 14 6 0 -1.643510 -2.110836 0.100847 15 1 0 -1.219901 -3.056889 0.391189 16 1 0 -2.641026 -2.193786 -0.288536 17 6 0 -2.792355 0.566706 -0.590878 18 1 0 -3.561499 -0.185454 -0.564683 19 1 0 -3.144744 1.530089 -0.917401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648225 0.9838269 0.8705979 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 351.8086307279 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998782 -0.019928 -0.010124 0.043981 Ang= -5.66 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) = -0.267477773810E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9992 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 0.013381396 0.005287687 -0.005627022 2 6 -0.002082001 0.003952670 0.004485963 3 6 0.011002506 -0.004549936 0.001423403 4 6 0.011059964 0.004813868 -0.000317985 5 6 -0.004485964 -0.008994040 0.005742477 6 1 0.003836509 -0.000292740 -0.001296302 7 6 -0.004779102 0.008123765 -0.001144623 8 1 0.002010471 0.001392699 -0.001215152 9 1 -0.005250674 0.000870189 0.002006191 10 1 -0.000076916 0.000050367 0.000068267 11 16 -0.016370586 0.028631021 0.003258955 12 8 0.005376227 -0.002943749 -0.002178157 13 8 0.010232528 -0.026370521 -0.008683331 14 6 -0.011116734 0.005097716 -0.000927243 15 1 -0.001612399 0.002179310 0.000630611 16 1 -0.002318613 -0.001808816 0.003272319 17 6 -0.006074034 -0.011123983 -0.004077133 18 1 -0.003215347 -0.001052719 0.003069430 19 1 0.000482768 -0.003262789 0.001509335 ------------------------------------------------------------------- Cartesian Forces: Max 0.028631021 RMS 0.007555159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023704899 RMS 0.003970405 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.14D-02 DEPred=-1.25D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-01 DXNew= 4.0363D+00 2.6274D+00 Trust test= 9.10D-01 RLast= 8.76D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00565 0.00880 0.00937 0.01149 Eigenvalues --- 0.01524 0.01634 0.02450 0.02691 0.02755 Eigenvalues --- 0.03037 0.03391 0.04522 0.04614 0.05776 Eigenvalues --- 0.07748 0.08163 0.08399 0.11188 0.12262 Eigenvalues --- 0.13448 0.15496 0.15985 0.15999 0.16006 Eigenvalues --- 0.16024 0.16580 0.18745 0.20441 0.24599 Eigenvalues --- 0.24979 0.26439 0.26990 0.28062 0.28680 Eigenvalues --- 0.30350 0.31158 0.31444 0.31583 0.31734 Eigenvalues --- 0.34664 0.36874 0.37130 0.37234 0.37254 Eigenvalues --- 0.37312 0.49764 0.54323 0.55249 0.84212 Eigenvalues --- 1.11983 RFO step: Lambda=-4.57661550D-03 EMin= 4.92415645D-03 Quartic linear search produced a step of 0.21689. Iteration 1 RMS(Cart)= 0.05101147 RMS(Int)= 0.00462599 Iteration 2 RMS(Cart)= 0.00447711 RMS(Int)= 0.00039749 Iteration 3 RMS(Cart)= 0.00002051 RMS(Int)= 0.00039711 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90235 -0.00151 0.00527 -0.00975 -0.00444 2.89790 R2 2.79416 0.01179 -0.00661 0.00489 -0.00165 2.79251 R3 2.49877 0.01757 -0.00565 0.01437 0.00871 2.50748 R4 2.84207 -0.00342 0.00566 -0.00913 -0.00364 2.83843 R5 2.08439 -0.00007 0.00068 -0.00010 0.00058 2.08498 R6 2.78779 -0.00469 0.00205 -0.00821 -0.00620 2.78158 R7 2.83313 0.00088 0.00179 -0.00386 -0.00210 2.83103 R8 2.81561 -0.00054 0.00610 0.00065 0.00674 2.82235 R9 2.06963 0.00224 -0.00539 0.00116 -0.00423 2.06540 R10 3.66310 -0.00445 -0.00769 -0.01000 -0.01756 3.64554 R11 2.50793 0.01585 -0.00387 0.01351 0.00964 2.51758 R12 2.02905 0.00294 -0.00324 0.00300 -0.00024 2.02880 R13 2.53068 0.00782 -0.00262 -0.00273 -0.00556 2.52511 R14 2.04602 0.00193 -0.00137 0.00181 0.00044 2.04646 R15 2.73773 0.00180 -0.00182 0.00077 -0.00105 2.73668 R16 3.01182 0.02370 0.01105 0.03655 0.04778 3.05960 R17 2.03421 0.00262 -0.00289 0.00239 -0.00050 2.03371 R18 2.02962 0.00378 -0.00429 0.00429 0.00000 2.02962 R19 2.03355 0.00368 -0.00449 0.00374 -0.00074 2.03281 R20 2.03433 0.00312 -0.00312 0.00335 0.00023 2.03456 A1 1.95630 0.00023 -0.00112 -0.00621 -0.00752 1.94878 A2 2.13820 -0.00212 0.00012 -0.00239 -0.00239 2.13581 A3 2.18851 0.00189 0.00098 0.00826 0.00909 2.19760 A4 1.90262 -0.00154 0.00575 -0.00187 0.00409 1.90670 A5 2.01488 0.00051 0.00031 -0.00419 -0.00387 2.01100 A6 1.78676 0.00266 -0.01009 0.02067 0.00991 1.79667 A7 2.02499 0.00022 -0.00400 -0.00284 -0.00706 2.01792 A8 1.90331 -0.00037 0.00812 -0.00344 0.00506 1.90837 A9 1.81026 -0.00115 -0.00067 -0.00535 -0.00586 1.80440 A10 1.94853 -0.00087 -0.00271 0.00582 0.00330 1.95183 A11 2.05777 -0.00177 0.01069 -0.02102 -0.01027 2.04750 A12 1.77205 0.00195 -0.00330 0.00018 -0.00311 1.76894 A13 1.96238 0.00125 -0.00390 0.00845 0.00432 1.96670 A14 1.79209 0.00063 -0.00344 0.00132 -0.00244 1.78965 A15 1.90017 -0.00078 0.00114 0.00767 0.00887 1.90904 A16 1.97163 -0.00065 0.00613 0.00131 0.00721 1.97884 A17 2.16278 0.00251 -0.00349 0.00520 0.00165 2.16443 A18 2.14438 -0.00173 -0.00306 -0.00364 -0.00679 2.13759 A19 2.08254 -0.00133 -0.00826 -0.00674 -0.01566 2.06688 A20 1.99572 0.00284 -0.00032 0.00530 0.00463 2.00036 A21 2.20338 -0.00147 0.00830 0.00493 0.01257 2.21595 A22 2.05155 -0.00113 0.00239 -0.00702 -0.00458 2.04697 A23 2.05156 0.00131 -0.00916 0.00215 -0.00746 2.04411 A24 2.18006 -0.00018 0.00684 0.00474 0.01109 2.19115 A25 1.78799 0.00204 0.02437 -0.00594 0.01624 1.80423 A26 1.67309 -0.00040 0.00944 -0.00225 0.00653 1.67962 A27 2.20553 -0.00453 -0.08283 -0.11243 -0.19452 2.01102 A28 2.11213 -0.00285 -0.01406 -0.00971 -0.02376 2.08837 A29 2.14944 0.00067 -0.00531 -0.00254 -0.00795 2.14149 A30 2.15501 0.00068 -0.00376 -0.00304 -0.00689 2.14812 A31 1.97730 -0.00126 0.00876 0.00645 0.01511 1.99241 A32 2.14923 0.00109 -0.00542 -0.00079 -0.00654 2.14269 A33 2.15061 0.00074 -0.00701 -0.00311 -0.01044 2.14017 A34 1.98114 -0.00163 0.01196 0.00676 0.01839 1.99952 D1 -0.95354 -0.00015 0.00968 -0.01254 -0.00295 -0.95649 D2 3.01405 0.00056 0.00962 -0.00287 0.00671 3.02076 D3 1.06070 0.00010 0.01651 -0.00716 0.00940 1.07011 D4 2.20768 -0.00036 0.01775 0.00525 0.02277 2.23045 D5 -0.10792 0.00035 0.01769 0.01492 0.03244 -0.07548 D6 -2.06127 -0.00011 0.02458 0.01063 0.03513 -2.02614 D7 0.14122 0.00079 -0.00667 0.01373 0.00708 0.14830 D8 -2.90207 -0.00050 -0.00123 -0.01801 -0.01933 -2.92140 D9 -3.02067 0.00096 -0.01500 -0.00483 -0.01991 -3.04059 D10 0.21922 -0.00034 -0.00957 -0.03657 -0.04632 0.17290 D11 -3.08439 -0.00195 0.00960 -0.04147 -0.03196 -3.11635 D12 -0.01874 0.00138 -0.00918 0.00806 -0.00120 -0.01994 D13 0.07951 -0.00216 0.01875 -0.02106 -0.00222 0.07729 D14 -3.13802 0.00116 -0.00003 0.02847 0.02853 -3.10949 D15 -2.20343 -0.00009 -0.00297 -0.04808 -0.05095 -2.25437 D16 0.88209 0.00076 -0.00995 0.01513 0.00512 0.88721 D17 0.10686 -0.00066 -0.00053 -0.05852 -0.05895 0.04791 D18 -3.09081 0.00020 -0.00751 0.00469 -0.00288 -3.09369 D19 2.14201 -0.00225 0.00201 -0.06962 -0.06726 2.07475 D20 -1.05566 -0.00140 -0.00496 -0.00641 -0.01119 -1.06685 D21 -1.18288 0.00176 -0.02076 0.01921 -0.00142 -1.18430 D22 0.83086 0.00116 -0.01560 0.02574 0.01024 0.84110 D23 2.99858 0.00055 -0.01645 0.01744 0.00114 2.99972 D24 0.73972 -0.00004 0.00036 -0.01159 -0.01131 0.72840 D25 -2.49899 0.00151 -0.00503 0.02033 0.01516 -2.48383 D26 3.05108 -0.00089 0.00237 -0.01390 -0.01166 3.03942 D27 -0.18763 0.00066 -0.00303 0.01803 0.01482 -0.17281 D28 -1.15887 -0.00140 0.00695 -0.01521 -0.00818 -1.16705 D29 1.88561 0.00015 0.00155 0.01671 0.01829 1.90390 D30 -0.87169 -0.00043 0.00005 0.01348 0.01339 -0.85829 D31 2.27391 -0.00016 0.00702 0.04699 0.05373 2.32765 D32 3.05332 0.00179 -0.00908 0.03014 0.02090 3.07423 D33 -0.08426 0.00206 -0.00211 0.06365 0.06125 -0.02302 D34 1.01399 0.00177 -0.00651 0.01646 0.00986 1.02385 D35 -2.12360 0.00204 0.00046 0.04997 0.05020 -2.07340 D36 -3.05130 -0.00364 -0.09042 -0.10997 -0.20076 3.03113 D37 0.97557 0.00073 -0.01341 0.01311 -0.00068 0.97488 D38 1.21469 -0.00358 -0.08507 -0.11675 -0.20243 1.01226 D39 -1.04162 0.00078 -0.00806 0.00633 -0.00236 -1.04398 D40 -0.86856 -0.00499 -0.07929 -0.13060 -0.21016 -1.07872 D41 -3.12488 -0.00063 -0.00228 -0.00751 -0.01008 -3.13496 D42 3.08553 0.00071 -0.00344 0.02978 0.02634 3.11187 D43 -0.11770 0.00251 -0.01550 0.04842 0.03293 -0.08477 D44 0.05173 -0.00081 0.00216 -0.00536 -0.00321 0.04852 D45 3.13169 0.00100 -0.00990 0.01328 0.00337 3.13506 D46 0.02248 0.00014 0.00707 -0.01309 -0.00593 0.01655 D47 -3.12345 -0.00015 -0.00017 -0.04933 -0.05011 3.10962 D48 3.10344 0.00108 -0.00073 0.05481 0.05469 -3.12505 D49 -0.04248 0.00079 -0.00798 0.01858 0.01050 -0.03198 D50 0.16142 -0.00149 0.01857 -0.02406 -0.00498 0.15644 D51 -1.76121 -0.00209 0.00705 0.02819 0.03304 -1.72817 Item Value Threshold Converged? Maximum Force 0.023705 0.000450 NO RMS Force 0.003970 0.000300 NO Maximum Displacement 0.331716 0.001800 NO RMS Displacement 0.051800 0.001200 NO Predicted change in Energy=-3.544127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729576 0.532802 0.231779 2 6 0 3.225994 0.496874 -0.101505 3 6 0 2.213699 2.941885 -0.151552 4 6 0 1.220716 1.918119 0.306970 5 6 0 3.470451 1.270721 -1.365427 6 1 0 4.033970 0.802684 -2.150283 7 6 0 2.942969 2.498378 -1.377147 8 1 0 3.035186 3.215522 -2.183350 9 1 0 1.872166 3.978104 -0.216115 10 1 0 3.694187 -0.501102 -0.055050 11 16 0 3.566657 2.797816 1.216042 12 8 0 4.624233 3.661382 0.733304 13 8 0 3.833622 1.211447 1.032872 14 6 0 0.032554 2.249291 0.810429 15 1 0 -0.306098 3.268493 0.879208 16 1 0 -0.688805 1.523488 1.136596 17 6 0 1.028376 -0.567985 0.471070 18 1 0 -0.026106 -0.551981 0.683157 19 1 0 1.461456 -1.552765 0.428499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533505 0.000000 3 C 2.486966 2.646757 0.000000 4 C 1.477733 2.491572 1.498117 0.000000 5 C 2.475124 1.502030 2.417790 2.877037 0.000000 6 H 3.325250 2.223473 3.447389 3.898292 1.073597 7 C 2.815041 2.390268 1.493525 2.477722 1.336233 8 H 3.838548 3.429509 2.208602 3.343239 2.154230 9 H 3.477218 3.736970 1.092961 2.222958 3.347440 10 H 2.238509 1.103322 3.749042 3.478756 2.215063 11 S 3.077975 2.673259 1.929135 2.665280 3.000876 12 O 4.291687 3.558945 2.666705 3.847681 3.383955 13 O 2.351450 1.471950 2.649797 2.802426 2.426364 14 C 2.482147 3.755083 2.482436 1.332244 4.184625 15 H 3.470899 4.595579 2.741992 2.117104 4.826158 16 H 2.765632 4.232315 3.477888 2.119029 4.860393 17 C 1.326904 2.508245 3.756572 2.498927 3.566131 18 H 2.112561 3.505987 4.233269 2.792396 4.443517 19 H 2.111913 2.755997 4.593932 3.481345 3.902090 6 7 8 9 10 6 H 0.000000 7 C 2.159491 0.000000 8 H 2.611599 1.082942 0.000000 9 H 4.300894 2.164302 2.409182 0.000000 10 H 2.491046 3.362908 4.333271 4.838283 0.000000 11 S 3.940948 2.683892 3.465949 2.513057 3.537626 12 O 4.103125 2.938236 3.351228 2.928409 4.337368 13 O 3.215540 2.873612 3.872712 3.614093 2.033676 14 C 5.183610 3.649390 4.348806 2.725208 4.660608 15 H 5.839026 4.029969 4.532797 2.539313 5.575389 16 H 5.798942 4.523173 5.268124 3.796517 4.972887 17 C 4.217087 4.060068 5.038666 4.674519 2.718055 18 H 5.133002 4.729159 5.637592 4.993375 3.793167 19 H 4.337751 4.676216 5.659942 5.583433 2.514936 11 12 13 14 15 11 S 0.000000 12 O 1.448188 0.000000 13 O 1.619070 2.591715 0.000000 14 C 3.599346 4.804525 3.946482 0.000000 15 H 3.915767 4.948112 4.625185 1.076192 0.000000 16 H 4.442880 5.741220 4.534366 1.074027 1.804926 17 C 4.280942 5.557562 3.369184 3.007302 4.082396 18 H 4.940957 6.275396 4.257873 2.804775 3.835734 19 H 4.896902 6.106013 3.692331 4.079615 5.154796 16 17 18 19 16 H 0.000000 17 C 2.786735 0.000000 18 H 2.225387 1.075718 0.000000 19 H 3.819471 1.076645 1.810873 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 -1.536013 0.416926 -0.150778 2 6 0 -0.406844 1.453511 -0.104898 3 6 0 0.334815 -0.924044 0.790926 4 6 0 -1.061328 -0.924573 0.247657 5 6 0 0.218102 1.444752 1.260921 6 1 0 0.332449 2.379437 1.776574 7 6 0 0.576078 0.235051 1.701369 8 1 0 1.065144 0.028013 2.645145 9 1 0 0.715521 -1.864896 1.196415 10 1 0 -0.665713 2.448734 -0.504693 11 16 0 1.352017 -0.444309 -0.776465 12 8 0 2.697125 -0.280169 -0.265592 13 8 0 0.558798 0.932735 -1.086207 14 6 0 -1.758830 -2.045438 0.068697 15 1 0 -1.381252 -3.015196 0.342913 16 1 0 -2.762117 -2.056653 -0.314479 17 6 0 -2.761959 0.719376 -0.558518 18 1 0 -3.564389 0.003068 -0.571880 19 1 0 -3.043427 1.712538 -0.864409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6760553 0.9902712 0.8786794 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 352.4437447116 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 -0.015951 -0.004786 0.019394 Ang= -2.93 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) = -0.303654802113E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010661144 0.002219101 -0.002085335 2 6 -0.001978096 0.002308228 0.006142221 3 6 0.011728010 -0.005692920 0.003092355 4 6 0.001980295 0.004794657 -0.000327801 5 6 -0.000378844 -0.009531263 0.004881660 6 1 0.002468918 0.000118044 -0.002947838 7 6 -0.005019882 0.011620490 -0.000091785 8 1 0.000998604 0.000151835 -0.001961372 9 1 -0.004903870 0.002024128 0.001369209 10 1 0.000355511 -0.000497122 0.000397555 11 16 -0.013353124 0.018997348 -0.003167858 12 8 0.007355580 0.005083003 -0.000277296 13 8 0.005537121 -0.025067594 -0.005976531 14 6 -0.004442181 0.002757211 -0.002875717 15 1 -0.002207348 0.001729929 0.001190547 16 1 -0.002722509 -0.001111895 0.002949829 17 6 -0.002324774 -0.004539166 -0.003402839 18 1 -0.003152055 -0.001933592 0.002238979 19 1 -0.000602500 -0.003430421 0.000852015 ------------------------------------------------------------------- Cartesian Forces: Max 0.025067594 RMS 0.006151748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022021869 RMS 0.003434197 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.62D-03 DEPred=-3.54D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 4.4187D+00 1.3667D+00 Trust test= 1.02D+00 RLast= 4.56D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00536 0.00841 0.00934 0.01069 0.01176 Eigenvalues --- 0.01562 0.01634 0.02456 0.02632 0.02716 Eigenvalues --- 0.02773 0.03221 0.04577 0.04641 0.06001 Eigenvalues --- 0.07556 0.08179 0.08413 0.11126 0.12582 Eigenvalues --- 0.13311 0.15553 0.15972 0.15999 0.16007 Eigenvalues --- 0.16028 0.16722 0.18577 0.20277 0.24483 Eigenvalues --- 0.24948 0.26470 0.26607 0.28094 0.28634 Eigenvalues --- 0.30331 0.31228 0.31437 0.31592 0.31714 Eigenvalues --- 0.33547 0.36916 0.37139 0.37227 0.37251 Eigenvalues --- 0.37335 0.41349 0.54173 0.55515 0.82228 Eigenvalues --- 0.93042 RFO step: Lambda=-4.98015466D-03 EMin= 5.36040508D-03 Quartic linear search produced a step of 0.20748. Iteration 1 RMS(Cart)= 0.03306325 RMS(Int)= 0.00160951 Iteration 2 RMS(Cart)= 0.00159905 RMS(Int)= 0.00051787 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00051786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89790 -0.00063 -0.00092 -0.00357 -0.00456 2.89334 R2 2.79251 0.00964 -0.00034 0.00819 0.00719 2.79970 R3 2.50748 0.01137 0.00181 0.01236 0.01417 2.52165 R4 2.83843 -0.00018 -0.00076 0.01763 0.01707 2.85549 R5 2.08498 0.00062 0.00012 0.00505 0.00517 2.09015 R6 2.78158 -0.00502 -0.00129 -0.02422 -0.02536 2.75623 R7 2.83103 0.00248 -0.00044 0.00830 0.00745 2.83848 R8 2.82235 -0.00086 0.00140 0.00422 0.00595 2.82830 R9 2.06540 0.00337 -0.00088 0.00329 0.00241 2.06781 R10 3.64554 -0.00457 -0.00364 -0.03725 -0.04102 3.60452 R11 2.51758 0.00968 0.00200 0.01270 0.01470 2.53227 R12 2.02880 0.00340 -0.00005 0.00785 0.00780 2.03660 R13 2.52511 0.01008 -0.00115 0.01801 0.01745 2.54256 R14 2.04646 0.00165 0.00009 0.00291 0.00300 2.04946 R15 2.73668 0.00850 -0.00022 -0.01223 -0.01245 2.72423 R16 3.05960 0.02202 0.00991 0.09808 0.10808 3.16768 R17 2.03371 0.00241 -0.00010 0.00201 0.00191 2.03562 R18 2.02962 0.00348 0.00000 0.00428 0.00428 2.03390 R19 2.03281 0.00350 -0.00015 0.00287 0.00271 2.03552 R20 2.03456 0.00286 0.00005 0.00348 0.00353 2.03810 A1 1.94878 0.00111 -0.00156 -0.00437 -0.00564 1.94313 A2 2.13581 -0.00128 -0.00050 -0.00142 -0.00231 2.13350 A3 2.19760 0.00019 0.00189 0.00735 0.00884 2.20644 A4 1.90670 -0.00166 0.00085 -0.00015 0.00074 1.90745 A5 2.01100 0.00037 -0.00080 -0.00558 -0.00709 2.00392 A6 1.79667 0.00238 0.00206 0.03853 0.04181 1.83848 A7 2.01792 0.00067 -0.00147 -0.01113 -0.01228 2.00564 A8 1.90837 -0.00061 0.00105 -0.00995 -0.01040 1.89798 A9 1.80440 -0.00091 -0.00122 -0.00636 -0.00762 1.79678 A10 1.95183 -0.00040 0.00068 0.00224 0.00325 1.95507 A11 2.04750 -0.00237 -0.00213 -0.03961 -0.04190 2.00560 A12 1.76894 0.00246 -0.00065 -0.00721 -0.00841 1.76053 A13 1.96670 0.00115 0.00090 0.01753 0.01810 1.98480 A14 1.78965 0.00000 -0.00051 0.01624 0.01573 1.80538 A15 1.90904 -0.00039 0.00184 0.01703 0.01854 1.92759 A16 1.97884 -0.00081 0.00150 0.00621 0.00755 1.98639 A17 2.16443 0.00160 0.00034 0.00520 0.00501 2.16944 A18 2.13759 -0.00075 -0.00141 -0.00848 -0.01043 2.12716 A19 2.06688 0.00058 -0.00325 -0.01444 -0.01811 2.04877 A20 2.00036 0.00190 0.00096 0.00983 0.01043 2.01079 A21 2.21595 -0.00248 0.00261 0.00461 0.00678 2.22273 A22 2.04697 -0.00129 -0.00095 -0.01558 -0.01663 2.03034 A23 2.04411 0.00211 -0.00155 0.00253 0.00066 2.04477 A24 2.19115 -0.00080 0.00230 0.01185 0.01377 2.20493 A25 1.80423 0.00338 0.00337 0.08852 0.09213 1.89637 A26 1.67962 -0.00003 0.00136 0.01751 0.01759 1.69721 A27 2.01102 0.00077 -0.04036 0.00318 -0.03969 1.97133 A28 2.08837 -0.00264 -0.00493 -0.03810 -0.04359 2.04479 A29 2.14149 0.00141 -0.00165 -0.00467 -0.00646 2.13503 A30 2.14812 0.00099 -0.00143 -0.00566 -0.00724 2.14088 A31 1.99241 -0.00233 0.00314 0.01170 0.01469 2.00710 A32 2.14269 0.00146 -0.00136 -0.00430 -0.00579 2.13691 A33 2.14017 0.00145 -0.00217 -0.00907 -0.01136 2.12881 A34 1.99952 -0.00284 0.00381 0.01416 0.01784 2.01737 D1 -0.95649 0.00007 -0.00061 0.00778 0.00709 -0.94940 D2 3.02076 0.00036 0.00139 0.02877 0.02995 3.05071 D3 1.07011 -0.00014 0.00195 0.01568 0.01699 1.08710 D4 2.23045 -0.00036 0.00472 -0.02775 -0.02293 2.20752 D5 -0.07548 -0.00007 0.00673 -0.00676 -0.00007 -0.07556 D6 -2.02614 -0.00057 0.00729 -0.01985 -0.01303 -2.03917 D7 0.14830 0.00057 0.00147 -0.00592 -0.00463 0.14366 D8 -2.92140 -0.00004 -0.00401 -0.05067 -0.05501 -2.97642 D9 -3.04059 0.00098 -0.00413 0.03084 0.02655 -3.01404 D10 0.17290 0.00037 -0.00961 -0.01391 -0.02383 0.14907 D11 -3.11635 -0.00099 -0.00663 -0.00419 -0.01079 -3.12714 D12 -0.01994 0.00071 -0.00025 0.01859 0.01837 -0.00157 D13 0.07729 -0.00150 -0.00046 -0.04460 -0.04509 0.03219 D14 -3.10949 0.00020 0.00592 -0.02182 -0.01593 -3.12542 D15 -2.25437 0.00037 -0.01057 -0.02895 -0.03909 -2.29346 D16 0.88721 0.00021 0.00106 0.00191 0.00310 0.89031 D17 0.04791 -0.00008 -0.01223 -0.04707 -0.05923 -0.01132 D18 -3.09369 -0.00025 -0.00060 -0.01621 -0.01704 -3.11073 D19 2.07475 -0.00126 -0.01396 -0.06917 -0.08344 1.99131 D20 -1.06685 -0.00142 -0.00232 -0.03831 -0.04125 -1.10810 D21 -1.18430 0.00099 -0.00029 0.05894 0.05741 -1.12689 D22 0.84110 0.00003 0.00213 0.07390 0.07495 0.91605 D23 2.99972 -0.00003 0.00024 0.05190 0.05104 3.05076 D24 0.72840 0.00090 -0.00235 0.01261 0.01043 0.73883 D25 -2.48383 0.00162 0.00315 0.05720 0.06014 -2.42369 D26 3.03942 -0.00018 -0.00242 0.00138 -0.00062 3.03880 D27 -0.17281 0.00054 0.00307 0.04598 0.04909 -0.12372 D28 -1.16705 -0.00016 -0.00170 -0.00301 -0.00436 -1.17141 D29 1.90390 0.00055 0.00380 0.04158 0.04535 1.94925 D30 -0.85829 -0.00073 0.00278 -0.00016 0.00283 -0.85547 D31 2.32765 -0.00118 0.01115 0.02729 0.03828 2.36593 D32 3.07423 0.00199 0.00434 0.03830 0.04311 3.11734 D33 -0.02302 0.00154 0.01271 0.06574 0.07857 0.05555 D34 1.02385 0.00192 0.00205 0.00045 0.00227 1.02611 D35 -2.07340 0.00147 0.01042 0.02790 0.03772 -2.03568 D36 3.03113 0.00079 -0.04165 0.06729 0.02679 3.05791 D37 0.97488 -0.00086 -0.00014 0.03618 0.03679 1.01167 D38 1.01226 0.00037 -0.04200 0.06200 0.02105 1.03332 D39 -1.04398 -0.00127 -0.00049 0.03089 0.03105 -1.01293 D40 -1.07872 -0.00078 -0.04360 0.02531 -0.01794 -1.09665 D41 -3.13496 -0.00242 -0.00209 -0.00581 -0.00794 3.14029 D42 3.11187 0.00002 0.00547 0.03606 0.04132 -3.12999 D43 -0.08477 0.00176 0.00683 0.06856 0.07518 -0.00959 D44 0.04852 -0.00066 -0.00067 -0.01328 -0.01374 0.03478 D45 3.13506 0.00108 0.00070 0.01921 0.02012 -3.12800 D46 0.01655 0.00026 -0.00123 -0.00060 -0.00230 0.01425 D47 3.10962 0.00083 -0.01040 -0.03098 -0.04194 3.06768 D48 -3.12505 0.00008 0.01135 0.03336 0.04483 -3.08022 D49 -0.03198 0.00065 0.00218 0.00298 0.00518 -0.02679 D50 0.15644 0.00017 -0.00103 -0.07383 -0.07485 0.08159 D51 -1.72817 -0.00387 0.00686 -0.18465 -0.17686 -1.90503 Item Value Threshold Converged? Maximum Force 0.022022 0.000450 NO RMS Force 0.003434 0.000300 NO Maximum Displacement 0.188369 0.001800 NO RMS Displacement 0.033386 0.001200 NO Predicted change in Energy=-2.964893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733403 0.528652 0.255391 2 6 0 3.222056 0.492379 -0.100747 3 6 0 2.216012 2.946745 -0.154398 4 6 0 1.229344 1.920123 0.323839 5 6 0 3.448778 1.267478 -1.377903 6 1 0 4.035930 0.793892 -2.147613 7 6 0 2.925700 2.506962 -1.396556 8 1 0 3.034868 3.238595 -2.189649 9 1 0 1.828708 3.968787 -0.207148 10 1 0 3.680196 -0.514099 -0.078958 11 16 0 3.557984 2.811630 1.194356 12 8 0 4.662455 3.664725 0.832985 13 8 0 3.897197 1.182502 0.992519 14 6 0 0.020237 2.263272 0.788562 15 1 0 -0.318188 3.285612 0.814201 16 1 0 -0.691713 1.539395 1.145681 17 6 0 1.028964 -0.581296 0.484326 18 1 0 -0.021359 -0.560180 0.722305 19 1 0 1.474233 -1.562004 0.428303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531091 0.000000 3 C 2.499603 2.653096 0.000000 4 C 1.481538 2.487897 1.502057 0.000000 5 C 2.481134 1.511062 2.415908 2.871891 0.000000 6 H 3.338624 2.223277 3.452504 3.905560 1.077722 7 C 2.839756 2.413606 1.496671 2.486315 1.345466 8 H 3.875025 3.455467 2.213131 3.363912 2.171533 9 H 3.472399 3.746753 1.094238 2.199592 3.360411 10 H 2.233634 1.106057 3.758585 3.477694 2.216941 11 S 3.069649 2.677511 1.907428 2.641051 3.002140 12 O 4.329886 3.606991 2.734136 3.884471 3.479630 13 O 2.377580 1.458533 2.693391 2.847571 2.413959 14 C 2.495620 3.765446 2.485506 1.340022 4.176131 15 H 3.481684 4.601371 2.734079 2.121290 4.802939 16 H 2.774060 4.238800 3.482199 2.123874 4.856551 17 C 1.334402 2.510925 3.776788 2.514559 3.569504 18 H 2.117251 3.507853 4.251230 2.806232 4.448939 19 H 2.113743 2.748684 4.606364 3.492291 3.894506 6 7 8 9 10 6 H 0.000000 7 C 2.175156 0.000000 8 H 2.642057 1.084527 0.000000 9 H 4.326337 2.180600 2.432758 0.000000 10 H 2.473201 3.381144 4.353639 4.851876 0.000000 11 S 3.932995 2.684293 3.450715 2.508709 3.563248 12 O 4.185471 3.054109 3.459326 3.033884 4.388512 13 O 3.167127 2.899255 3.885527 3.671680 2.018318 14 C 5.187099 3.643603 4.348447 2.677832 4.675648 15 H 5.825750 4.002069 4.502034 2.473670 5.587720 16 H 5.809662 4.526018 5.281961 3.752947 4.982988 17 C 4.226120 4.083218 5.075959 4.671293 2.711243 18 H 5.150877 4.752062 5.678969 4.979776 3.787566 19 H 4.329882 4.689707 5.686387 5.578449 2.494331 11 12 13 14 15 11 S 0.000000 12 O 1.441602 0.000000 13 O 1.676264 2.602402 0.000000 14 C 3.602919 4.849354 4.029949 0.000000 15 H 3.923505 4.995086 4.714270 1.077204 0.000000 16 H 4.436314 5.769048 4.605316 1.076292 1.816225 17 C 4.290924 5.599331 3.405291 3.033423 4.108116 18 H 4.940003 6.308738 4.297097 2.824536 3.858324 19 H 4.904847 6.135732 3.704242 4.108117 5.182767 16 17 18 19 16 H 0.000000 17 C 2.809885 0.000000 18 H 2.244290 1.077152 0.000000 19 H 3.850277 1.078514 1.823975 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 -1.537605 0.412887 -0.180586 2 6 0 -0.419088 1.453243 -0.076579 3 6 0 0.329688 -0.944042 0.778567 4 6 0 -1.056468 -0.935659 0.200055 5 6 0 0.177633 1.407573 1.310917 6 1 0 0.299775 2.344612 1.829112 7 6 0 0.544510 0.185230 1.737013 8 1 0 1.046974 -0.046051 2.669879 9 1 0 0.664585 -1.913888 1.158829 10 1 0 -0.690657 2.464131 -0.433957 11 16 0 1.358339 -0.434448 -0.744742 12 8 0 2.733615 -0.279011 -0.341418 13 8 0 0.593475 1.028327 -1.036517 14 6 0 -1.759907 -2.063721 0.031808 15 1 0 -1.382800 -3.027659 0.330108 16 1 0 -2.748937 -2.073704 -0.392604 17 6 0 -2.768701 0.729407 -0.586598 18 1 0 -3.561345 0.002674 -0.648510 19 1 0 -3.038110 1.737008 -0.861097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6543206 0.9811327 0.8677161 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 351.1843016090 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.012770 0.004472 -0.001308 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) = -0.326643696185E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005225536 -0.000039694 -0.000377654 2 6 0.000955479 0.003035049 0.001647238 3 6 0.010753868 -0.007672176 0.000322739 4 6 -0.007251449 0.002347122 0.000259253 5 6 -0.002540500 0.000340347 0.004842368 6 1 -0.000342507 0.001748873 -0.002432408 7 6 0.001239264 0.000096178 0.004303309 8 1 -0.000024943 -0.002347435 -0.001548233 9 1 -0.001950820 0.002884656 0.000046265 10 1 -0.000205214 -0.000522756 -0.000214140 11 16 -0.012233148 0.000069211 0.006357542 12 8 0.007427407 0.006368697 -0.005701772 13 8 -0.001140141 -0.005984236 -0.005906472 14 6 0.005891610 -0.001135897 -0.003521169 15 1 -0.002498181 0.000572716 0.001386315 16 1 -0.002460157 0.000290691 0.001303837 17 6 0.003067737 0.005140283 -0.002612390 18 1 -0.001940626 -0.002617240 0.001141042 19 1 -0.001973213 -0.002574388 0.000704329 ------------------------------------------------------------------- Cartesian Forces: Max 0.012233148 RMS 0.003914124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010888522 RMS 0.001962104 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.30D-03 DEPred=-2.96D-03 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 4.4187D+00 1.1258D+00 Trust test= 7.75D-01 RLast= 3.75D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.00894 0.00936 0.01071 0.01411 Eigenvalues --- 0.01526 0.01649 0.02462 0.02679 0.02758 Eigenvalues --- 0.02822 0.03190 0.04654 0.04735 0.07274 Eigenvalues --- 0.07396 0.07944 0.09273 0.10924 0.12461 Eigenvalues --- 0.13113 0.15402 0.15889 0.15999 0.16007 Eigenvalues --- 0.16019 0.16237 0.18437 0.20379 0.24086 Eigenvalues --- 0.25041 0.25519 0.26561 0.28009 0.28610 Eigenvalues --- 0.30172 0.30842 0.31376 0.31560 0.31711 Eigenvalues --- 0.32547 0.36618 0.37135 0.37187 0.37252 Eigenvalues --- 0.37351 0.37451 0.54172 0.57093 0.85481 Eigenvalues --- 0.86881 RFO step: Lambda=-2.03218281D-03 EMin= 5.47603662D-03 Quartic linear search produced a step of -0.09619. Iteration 1 RMS(Cart)= 0.02298763 RMS(Int)= 0.00067662 Iteration 2 RMS(Cart)= 0.00065668 RMS(Int)= 0.00021382 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00021382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89334 -0.00193 0.00044 -0.00824 -0.00797 2.88537 R2 2.79970 0.00135 -0.00069 0.01007 0.00930 2.80900 R3 2.52165 0.00036 -0.00136 0.00492 0.00356 2.52521 R4 2.85549 -0.00331 -0.00164 -0.00628 -0.00800 2.84750 R5 2.09015 0.00039 -0.00050 0.00314 0.00265 2.09279 R6 2.75623 -0.00421 0.00244 -0.01936 -0.01700 2.73923 R7 2.83848 0.00110 -0.00072 0.00490 0.00428 2.84275 R8 2.82830 -0.00310 -0.00057 -0.00915 -0.00965 2.81865 R9 2.06781 0.00338 -0.00023 0.01483 0.01460 2.08241 R10 3.60452 -0.00393 0.00395 -0.00892 -0.00484 3.59967 R11 2.53227 -0.00120 -0.00141 0.00185 0.00044 2.53271 R12 2.03660 0.00078 -0.00075 0.00844 0.00769 2.04429 R13 2.54256 -0.00458 -0.00168 0.00189 0.00021 2.54277 R14 2.04946 -0.00045 -0.00029 0.00158 0.00129 2.05075 R15 2.72423 0.01089 0.00120 0.01465 0.01585 2.74008 R16 3.16768 0.00521 -0.01040 0.03157 0.02125 3.18893 R17 2.03562 0.00136 -0.00018 0.00589 0.00571 2.04133 R18 2.03390 0.00186 -0.00041 0.00883 0.00842 2.04232 R19 2.03552 0.00209 -0.00026 0.00913 0.00887 2.04439 R20 2.03810 0.00149 -0.00034 0.00676 0.00642 2.04451 A1 1.94313 0.00128 0.00054 0.00476 0.00509 1.94822 A2 2.13350 0.00032 0.00022 0.00163 0.00181 2.13531 A3 2.20644 -0.00159 -0.00085 -0.00596 -0.00684 2.19959 A4 1.90745 -0.00094 -0.00007 -0.00944 -0.00942 1.89803 A5 2.00392 -0.00001 0.00068 -0.00276 -0.00211 2.00181 A6 1.83848 0.00123 -0.00402 0.01598 0.01180 1.85028 A7 2.00564 0.00041 0.00118 0.00042 0.00158 2.00722 A8 1.89798 -0.00091 0.00100 -0.00357 -0.00253 1.89545 A9 1.79678 0.00034 0.00073 0.00183 0.00262 1.79940 A10 1.95507 -0.00039 -0.00031 0.00137 0.00090 1.95597 A11 2.00560 -0.00124 0.00403 -0.02899 -0.02510 1.98049 A12 1.76053 0.00221 0.00081 0.02133 0.02236 1.78289 A13 1.98480 0.00047 -0.00174 0.00449 0.00268 1.98748 A14 1.80538 0.00014 -0.00151 0.00565 0.00402 1.80940 A15 1.92759 -0.00086 -0.00178 0.00215 0.00049 1.92807 A16 1.98639 -0.00264 -0.00073 -0.01323 -0.01381 1.97258 A17 2.16944 0.00093 -0.00048 0.00651 0.00598 2.17542 A18 2.12716 0.00170 0.00100 0.00704 0.00799 2.13515 A19 2.04877 0.00251 0.00174 0.01930 0.02109 2.06986 A20 2.01079 0.00082 -0.00100 0.00301 0.00199 2.01277 A21 2.22273 -0.00332 -0.00065 -0.02236 -0.02296 2.19977 A22 2.03034 0.00106 0.00160 -0.00711 -0.00573 2.02461 A23 2.04477 0.00194 -0.00006 0.02406 0.02366 2.06844 A24 2.20493 -0.00293 -0.00132 -0.01371 -0.01541 2.18952 A25 1.89637 -0.00365 -0.00886 -0.02967 -0.03943 1.85693 A26 1.69721 -0.00186 -0.00169 -0.01637 -0.01812 1.67908 A27 1.97133 0.00015 0.00382 -0.03197 -0.02921 1.94212 A28 2.04479 0.00044 0.00419 0.00720 0.01154 2.05633 A29 2.13503 0.00206 0.00062 0.01439 0.01499 2.15002 A30 2.14088 0.00108 0.00070 0.00737 0.00805 2.14893 A31 2.00710 -0.00313 -0.00141 -0.02145 -0.02288 1.98422 A32 2.13691 0.00165 0.00056 0.01192 0.01248 2.14939 A33 2.12881 0.00220 0.00109 0.01493 0.01603 2.14484 A34 2.01737 -0.00384 -0.00172 -0.02674 -0.02845 1.98892 D1 -0.94940 0.00038 -0.00068 -0.00234 -0.00288 -0.95227 D2 3.05071 0.00068 -0.00288 0.00808 0.00522 3.05593 D3 1.08710 -0.00048 -0.00163 -0.00260 -0.00419 1.08291 D4 2.20752 -0.00009 0.00221 -0.03096 -0.02873 2.17879 D5 -0.07556 0.00020 0.00001 -0.02054 -0.02063 -0.09619 D6 -2.03917 -0.00096 0.00125 -0.03121 -0.03004 -2.06921 D7 0.14366 -0.00059 0.00045 -0.01269 -0.01221 0.13145 D8 -2.97642 -0.00061 0.00529 -0.02945 -0.02409 -3.00051 D9 -3.01404 -0.00007 -0.00255 0.01748 0.01489 -2.99915 D10 0.14907 -0.00008 0.00229 0.00072 0.00301 0.15208 D11 -3.12714 -0.00018 0.00104 0.00341 0.00440 -3.12273 D12 -0.00157 0.00039 -0.00177 0.01194 0.01012 0.00855 D13 0.03219 -0.00077 0.00434 -0.02983 -0.02544 0.00676 D14 -3.12542 -0.00019 0.00153 -0.02130 -0.01972 3.13804 D15 -2.29346 0.00066 0.00376 0.02093 0.02458 -2.26889 D16 0.89031 0.00055 -0.00030 0.02264 0.02230 0.91261 D17 -0.01132 0.00014 0.00570 0.00879 0.01445 0.00313 D18 -3.11073 0.00003 0.00164 0.01050 0.01217 -3.09855 D19 1.99131 0.00020 0.00803 0.00893 0.01696 2.00827 D20 -1.10810 0.00009 0.00397 0.01064 0.01468 -1.09342 D21 -1.12689 0.00113 -0.00552 0.01659 0.01102 -1.11587 D22 0.91605 0.00024 -0.00721 0.01224 0.00500 0.92105 D23 3.05076 0.00046 -0.00491 0.01199 0.00703 3.05780 D24 0.73883 0.00051 -0.00100 0.02115 0.02008 0.75892 D25 -2.42369 0.00051 -0.00578 0.03745 0.03163 -2.39206 D26 3.03880 -0.00038 0.00006 0.00130 0.00139 3.04020 D27 -0.12372 -0.00038 -0.00472 0.01760 0.01294 -0.11078 D28 -1.17141 -0.00061 0.00042 0.00368 0.00390 -1.16750 D29 1.94925 -0.00060 -0.00436 0.01998 0.01545 1.96470 D30 -0.85547 -0.00105 -0.00027 -0.00287 -0.00318 -0.85864 D31 2.36593 -0.00180 -0.00368 -0.04296 -0.04711 2.31882 D32 3.11734 0.00068 -0.00415 0.03349 0.02950 -3.13635 D33 0.05555 -0.00007 -0.00756 -0.00661 -0.01444 0.04111 D34 1.02611 0.00139 -0.00022 0.02488 0.02488 1.05099 D35 -2.03568 0.00065 -0.00363 -0.01521 -0.01906 -2.05474 D36 3.05791 -0.00029 -0.00258 -0.04079 -0.04304 3.01488 D37 1.01167 0.00152 -0.00354 0.01112 0.00728 1.01895 D38 1.03332 -0.00071 -0.00203 -0.05180 -0.05367 0.97965 D39 -1.01293 0.00110 -0.00299 0.00011 -0.00335 -1.01628 D40 -1.09665 -0.00090 0.00173 -0.06156 -0.05949 -1.15614 D41 3.14029 0.00091 0.00076 -0.00965 -0.00917 3.13112 D42 -3.12999 -0.00037 -0.00397 0.00732 0.00343 -3.12656 D43 -0.00959 0.00026 -0.00723 0.02631 0.01916 0.00957 D44 0.03478 -0.00033 0.00132 -0.01049 -0.00925 0.02553 D45 -3.12800 0.00030 -0.00194 0.00850 0.00648 -3.12153 D46 0.01425 -0.00030 0.00022 -0.02085 -0.02049 -0.00624 D47 3.06768 0.00080 0.00403 0.02545 0.02899 3.09667 D48 -3.08022 -0.00060 -0.00431 -0.02022 -0.02427 -3.10450 D49 -0.02679 0.00050 -0.00050 0.02608 0.02520 -0.00159 D50 0.08159 -0.00102 0.00720 -0.01635 -0.00886 0.07273 D51 -1.90503 0.00403 0.01701 0.03620 0.05259 -1.85244 Item Value Threshold Converged? Maximum Force 0.010889 0.000450 NO RMS Force 0.001962 0.000300 NO Maximum Displacement 0.137286 0.001800 NO RMS Displacement 0.023028 0.001200 NO Predicted change in Energy=-1.072812D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745800 0.531063 0.270136 2 6 0 3.230981 0.496726 -0.082560 3 6 0 2.232393 2.944536 -0.129622 4 6 0 1.230682 1.923811 0.336935 5 6 0 3.443314 1.266895 -1.360172 6 1 0 4.008823 0.802376 -2.156849 7 6 0 2.935130 2.512757 -1.372396 8 1 0 3.027202 3.222095 -2.188510 9 1 0 1.825857 3.967548 -0.179642 10 1 0 3.688117 -0.511780 -0.062421 11 16 0 3.578878 2.827655 1.212698 12 8 0 4.680602 3.654722 0.760336 13 8 0 3.913511 1.188298 0.993097 14 6 0 0.010287 2.264619 0.773697 15 1 0 -0.345020 3.284410 0.799591 16 1 0 -0.712590 1.543829 1.128563 17 6 0 1.033160 -0.581070 0.472531 18 1 0 -0.023098 -0.572541 0.706270 19 1 0 1.460775 -1.572777 0.407819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526871 0.000000 3 C 2.494280 2.644081 0.000000 4 C 1.486458 2.492738 1.504320 0.000000 5 C 2.465949 1.506830 2.407292 2.864864 0.000000 6 H 3.329435 2.236321 3.442992 3.898030 1.081792 7 C 2.835407 2.411553 1.491563 2.484716 1.345575 8 H 3.863753 3.450245 2.224360 3.360193 2.163816 9 H 3.466718 3.745718 1.101965 2.190421 3.362044 10 H 2.229509 1.107458 3.750968 3.482897 2.215348 11 S 3.085926 2.689230 1.904864 2.664192 3.012309 12 O 4.314002 3.575587 2.700022 3.882946 3.424785 13 O 2.377731 1.449537 2.677877 2.858163 2.401069 14 C 2.504156 3.772465 2.493197 1.340253 4.163475 15 H 3.497537 4.619215 2.760798 2.132631 4.804831 16 H 2.793971 4.256171 3.495416 2.132456 4.852013 17 C 1.336285 2.510017 3.772353 2.516313 3.547198 18 H 2.130060 3.514913 4.260961 2.817827 4.435056 19 H 2.127520 2.767118 4.614147 3.504868 3.888443 6 7 8 9 10 6 H 0.000000 7 C 2.166468 0.000000 8 H 2.611441 1.085210 0.000000 9 H 4.323540 2.183934 2.456518 0.000000 10 H 2.493288 3.380953 4.347285 4.852435 0.000000 11 S 3.954801 2.682589 3.468162 2.512180 3.576268 12 O 4.134868 2.983170 3.408312 3.021753 4.361387 13 O 3.174929 2.882183 3.878723 3.668493 2.013749 14 C 5.168611 3.636206 4.335113 2.665542 4.683366 15 H 5.818674 4.009035 4.506052 2.477555 5.605382 16 H 5.799605 4.527635 5.273101 3.745601 5.001019 17 C 4.205013 4.073452 5.051872 4.663005 2.709201 18 H 5.132664 4.753003 5.664216 4.981554 3.790474 19 H 4.325670 4.694090 5.673220 5.583332 2.511552 11 12 13 14 15 11 S 0.000000 12 O 1.449989 0.000000 13 O 1.687512 2.593425 0.000000 14 C 3.639310 4.872824 4.054844 0.000000 15 H 3.971934 5.039400 4.750391 1.080225 0.000000 16 H 4.480177 5.803274 4.641720 1.080749 1.809130 17 C 4.318326 5.597196 3.420245 3.038900 4.116828 18 H 4.979161 6.324356 4.322004 2.838158 3.871487 19 H 4.949546 6.149660 3.739252 4.118664 5.196792 16 17 18 19 16 H 0.000000 17 C 2.827227 0.000000 18 H 2.265558 1.081845 0.000000 19 H 3.867327 1.081909 1.814228 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 -1.531424 0.426620 -0.185382 2 6 0 -0.406117 1.452251 -0.070924 3 6 0 0.327312 -0.954844 0.740948 4 6 0 -1.068173 -0.937884 0.179422 5 6 0 0.177717 1.377911 1.316213 6 1 0 0.295190 2.294699 1.878329 7 6 0 0.551614 0.149427 1.718206 8 1 0 1.025213 -0.085733 2.665879 9 1 0 0.640869 -1.945545 1.107720 10 1 0 -0.672455 2.471418 -0.412723 11 16 0 1.372400 -0.441158 -0.766509 12 8 0 2.726807 -0.257996 -0.282256 13 8 0 0.607720 1.041313 -1.021934 14 6 0 -1.792140 -2.055076 0.024399 15 1 0 -1.436894 -3.034313 0.310372 16 1 0 -2.788526 -2.059817 -0.394184 17 6 0 -2.769595 0.762526 -0.559226 18 1 0 -3.580567 0.049829 -0.628323 19 1 0 -3.052621 1.775864 -0.811355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6648252 0.9793094 0.8636676 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 351.2153009819 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006689 0.001114 0.002913 Ang= -0.85 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) = -0.337442386510E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002493390 -0.001592087 0.000671090 2 6 0.001276504 0.001262631 0.000147299 3 6 0.003773666 -0.000688777 0.004734647 4 6 -0.005338197 -0.000433506 0.000546339 5 6 0.000094254 0.001567312 -0.001026397 6 1 -0.000786051 0.001051826 0.000184282 7 6 -0.000261759 -0.002740274 0.000300420 8 1 0.000230897 -0.000867804 0.000449637 9 1 0.000463726 0.000689449 -0.000217130 10 1 -0.000026164 -0.000294088 -0.000050402 11 16 -0.007575480 -0.001408882 -0.003942443 12 8 0.003899780 0.003837646 -0.000990210 13 8 0.000653396 -0.002826672 0.001222637 14 6 0.005142982 -0.001390113 -0.001577719 15 1 -0.000538443 -0.000682649 0.000400241 16 1 -0.000206543 0.000716032 -0.000168975 17 6 0.002204221 0.004558083 -0.001389929 18 1 0.000481898 -0.000835184 0.000246584 19 1 -0.000995295 0.000077057 0.000460028 ------------------------------------------------------------------- Cartesian Forces: Max 0.007575480 RMS 0.002181356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005461011 RMS 0.001145004 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -1.08D-03 DEPred=-1.07D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 4.4187D+00 5.7856D-01 Trust test= 1.01D+00 RLast= 1.93D-01 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.00907 0.00932 0.01099 0.01417 Eigenvalues --- 0.01567 0.01721 0.02477 0.02702 0.02732 Eigenvalues --- 0.02830 0.03167 0.04731 0.04788 0.06933 Eigenvalues --- 0.07342 0.08065 0.10001 0.10940 0.11712 Eigenvalues --- 0.13037 0.14195 0.15904 0.15999 0.16003 Eigenvalues --- 0.16020 0.16076 0.18377 0.20497 0.24391 Eigenvalues --- 0.24885 0.25810 0.26624 0.27759 0.28352 Eigenvalues --- 0.29918 0.30641 0.31378 0.31559 0.31717 Eigenvalues --- 0.32481 0.35559 0.36980 0.37221 0.37245 Eigenvalues --- 0.37257 0.37782 0.54166 0.56776 0.82807 Eigenvalues --- 0.92070 RFO step: Lambda=-4.29655024D-04 EMin= 5.47005440D-03 Quartic linear search produced a step of 0.02944. Iteration 1 RMS(Cart)= 0.00731715 RMS(Int)= 0.00005340 Iteration 2 RMS(Cart)= 0.00006061 RMS(Int)= 0.00002644 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88537 0.00082 -0.00023 0.00381 0.00358 2.88895 R2 2.80900 -0.00190 0.00027 0.00075 0.00100 2.81000 R3 2.52521 -0.00417 0.00010 -0.00297 -0.00286 2.52235 R4 2.84750 0.00017 -0.00024 0.00057 0.00036 2.84785 R5 2.09279 0.00026 0.00008 0.00196 0.00204 2.09483 R6 2.73923 -0.00009 -0.00050 -0.00287 -0.00337 2.73585 R7 2.84275 0.00019 0.00013 0.00228 0.00238 2.84513 R8 2.81865 -0.00023 -0.00028 -0.00125 -0.00154 2.81711 R9 2.08241 0.00048 0.00043 0.00481 0.00524 2.08765 R10 3.59967 -0.00509 -0.00014 -0.02128 -0.02141 3.57826 R11 2.53271 -0.00479 0.00001 -0.00476 -0.00474 2.52797 R12 2.04429 -0.00100 0.00023 -0.00055 -0.00032 2.04397 R13 2.54277 -0.00278 0.00001 -0.00366 -0.00364 2.53913 R14 2.05075 -0.00089 0.00004 -0.00156 -0.00153 2.04922 R15 2.74008 0.00546 0.00047 0.00807 0.00854 2.74862 R16 3.18893 0.00193 0.00063 0.01243 0.01306 3.20199 R17 2.04133 -0.00046 0.00017 -0.00004 0.00013 2.04146 R18 2.04232 -0.00039 0.00025 0.00073 0.00098 2.04330 R19 2.04439 -0.00042 0.00026 0.00059 0.00085 2.04524 R20 2.04451 -0.00049 0.00019 0.00008 0.00027 2.04478 A1 1.94822 0.00060 0.00015 0.00464 0.00480 1.95302 A2 2.13531 0.00058 0.00005 0.00125 0.00130 2.13661 A3 2.19959 -0.00118 -0.00020 -0.00587 -0.00608 2.19351 A4 1.89803 -0.00080 -0.00028 -0.00568 -0.00598 1.89205 A5 2.00181 0.00016 -0.00006 -0.00260 -0.00271 1.99909 A6 1.85028 0.00011 0.00035 0.00703 0.00741 1.85769 A7 2.00722 0.00027 0.00005 -0.00140 -0.00137 2.00585 A8 1.89545 0.00050 -0.00007 0.00154 0.00147 1.89692 A9 1.79940 -0.00015 0.00008 0.00284 0.00292 1.80232 A10 1.95597 -0.00070 0.00003 -0.00726 -0.00728 1.94869 A11 1.98049 0.00009 -0.00074 -0.00298 -0.00375 1.97674 A12 1.78289 0.00101 0.00066 0.00870 0.00939 1.79228 A13 1.98748 0.00022 0.00008 0.00017 0.00024 1.98772 A14 1.80940 -0.00009 0.00012 0.00418 0.00430 1.81369 A15 1.92807 -0.00047 0.00001 -0.00102 -0.00100 1.92707 A16 1.97258 -0.00043 -0.00041 -0.00607 -0.00651 1.96607 A17 2.17542 -0.00019 0.00018 0.00229 0.00247 2.17788 A18 2.13515 0.00062 0.00024 0.00373 0.00397 2.13912 A19 2.06986 0.00103 0.00062 0.00899 0.00961 2.07947 A20 2.01277 -0.00034 0.00006 -0.00056 -0.00052 2.01225 A21 2.19977 -0.00069 -0.00068 -0.00812 -0.00881 2.19096 A22 2.02461 0.00103 -0.00017 0.00157 0.00134 2.02595 A23 2.06844 -0.00003 0.00070 0.00531 0.00600 2.07444 A24 2.18952 -0.00100 -0.00045 -0.00725 -0.00770 2.18182 A25 1.85693 0.00047 -0.00116 0.01224 0.01103 1.86796 A26 1.67908 0.00111 -0.00053 0.00778 0.00722 1.68630 A27 1.94212 0.00028 -0.00086 0.00278 0.00178 1.94390 A28 2.05633 -0.00190 0.00034 -0.01195 -0.01161 2.04472 A29 2.15002 0.00070 0.00044 0.00626 0.00670 2.15672 A30 2.14893 0.00030 0.00024 0.00238 0.00261 2.15154 A31 1.98422 -0.00100 -0.00067 -0.00866 -0.00933 1.97489 A32 2.14939 0.00050 0.00037 0.00472 0.00504 2.15444 A33 2.14484 0.00073 0.00047 0.00620 0.00663 2.15147 A34 1.98892 -0.00123 -0.00084 -0.01078 -0.01166 1.97726 D1 -0.95227 -0.00016 -0.00008 0.00017 0.00011 -0.95217 D2 3.05593 0.00006 0.00015 0.00935 0.00950 3.06543 D3 1.08291 0.00009 -0.00012 0.00285 0.00273 1.08564 D4 2.17879 -0.00016 -0.00085 0.00234 0.00151 2.18030 D5 -0.09619 0.00006 -0.00061 0.01152 0.01091 -0.08528 D6 -2.06921 0.00009 -0.00088 0.00503 0.00414 -2.06508 D7 0.13145 -0.00013 -0.00036 -0.00537 -0.00574 0.12571 D8 -3.00051 -0.00002 -0.00071 0.00144 0.00071 -2.99980 D9 -2.99915 -0.00014 0.00044 -0.00769 -0.00725 -3.00640 D10 0.15208 -0.00004 0.00009 -0.00088 -0.00081 0.15127 D11 -3.12273 -0.00028 0.00013 -0.01393 -0.01379 -3.13653 D12 0.00855 0.00019 0.00030 0.00384 0.00415 0.01270 D13 0.00676 -0.00027 -0.00075 -0.01136 -0.01211 -0.00536 D14 3.13804 0.00021 -0.00058 0.00641 0.00583 -3.13931 D15 -2.26889 0.00006 0.00072 0.00316 0.00393 -2.26496 D16 0.91261 -0.00005 0.00066 -0.00447 -0.00381 0.90880 D17 0.00313 -0.00021 0.00043 -0.00671 -0.00625 -0.00312 D18 -3.09855 -0.00032 0.00036 -0.01434 -0.01399 -3.11255 D19 2.00827 0.00010 0.00050 -0.00295 -0.00242 2.00585 D20 -1.09342 -0.00002 0.00043 -0.01058 -0.01016 -1.10358 D21 -1.11587 0.00001 0.00032 0.00635 0.00666 -1.10922 D22 0.92105 -0.00062 0.00015 0.00416 0.00429 0.92533 D23 3.05780 -0.00015 0.00021 0.00484 0.00502 3.06282 D24 0.75892 0.00014 0.00059 0.01296 0.01350 0.77242 D25 -2.39206 0.00003 0.00093 0.00632 0.00721 -2.38485 D26 3.04020 -0.00012 0.00004 0.00380 0.00385 3.04405 D27 -0.11078 -0.00022 0.00038 -0.00284 -0.00244 -0.11322 D28 -1.16750 -0.00001 0.00011 0.00648 0.00659 -1.16091 D29 1.96470 -0.00012 0.00045 -0.00016 0.00030 1.96501 D30 -0.85864 -0.00060 -0.00009 -0.01886 -0.01895 -0.87760 D31 2.31882 -0.00046 -0.00139 -0.00824 -0.00959 2.30922 D32 -3.13635 -0.00028 0.00087 -0.00803 -0.00717 3.13967 D33 0.04111 -0.00014 -0.00043 0.00259 0.00219 0.04330 D34 1.05099 0.00024 0.00073 -0.00961 -0.00889 1.04210 D35 -2.05474 0.00037 -0.00056 0.00101 0.00047 -2.05427 D36 3.01488 0.00047 -0.00127 0.01060 0.00939 3.02427 D37 1.01895 -0.00036 0.00021 0.00163 0.00185 1.02080 D38 0.97965 0.00088 -0.00158 0.01371 0.01216 0.99181 D39 -1.01628 0.00005 -0.00010 0.00474 0.00462 -1.01166 D40 -1.15614 0.00093 -0.00175 0.01155 0.00984 -1.14630 D41 3.13112 0.00009 -0.00027 0.00258 0.00230 3.13342 D42 -3.12656 -0.00015 0.00010 -0.00688 -0.00679 -3.13335 D43 0.00957 -0.00020 0.00056 -0.01121 -0.01066 -0.00109 D44 0.02553 -0.00003 -0.00027 0.00059 0.00032 0.02586 D45 -3.12153 -0.00008 0.00019 -0.00374 -0.00354 -3.12507 D46 -0.00624 0.00004 -0.00060 0.01079 0.01017 0.00394 D47 3.09667 -0.00008 0.00085 -0.00036 0.00050 3.09717 D48 -3.10450 -0.00013 -0.00071 0.00203 0.00136 -3.10314 D49 -0.00159 -0.00025 0.00074 -0.00912 -0.00831 -0.00991 D50 0.07273 0.00070 -0.00026 -0.00306 -0.00331 0.06943 D51 -1.85244 -0.00039 0.00155 -0.02085 -0.01931 -1.87175 Item Value Threshold Converged? Maximum Force 0.005461 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.028297 0.001800 NO RMS Displacement 0.007329 0.001200 NO Predicted change in Energy=-2.169219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748475 0.532935 0.268629 2 6 0 3.236383 0.496565 -0.080559 3 6 0 2.237449 2.943108 -0.123779 4 6 0 1.228133 1.924342 0.334662 5 6 0 3.444192 1.267513 -1.358667 6 1 0 4.004154 0.811416 -2.163851 7 6 0 2.930024 2.508837 -1.370406 8 1 0 3.021733 3.212476 -2.190410 9 1 0 1.830624 3.969066 -0.172224 10 1 0 3.687883 -0.515764 -0.066897 11 16 0 3.579557 2.826980 1.206907 12 8 0 4.686336 3.663302 0.769651 13 8 0 3.925795 1.182285 0.992047 14 6 0 0.008733 2.263339 0.767903 15 1 0 -0.352041 3.281084 0.800657 16 1 0 -0.719574 1.542775 1.113589 17 6 0 1.033778 -0.575947 0.471605 18 1 0 -0.020776 -0.569623 0.714998 19 1 0 1.453946 -1.571517 0.415643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528765 0.000000 3 C 2.490384 2.642974 0.000000 4 C 1.486987 2.498805 1.505580 0.000000 5 C 2.462347 1.507019 2.405992 2.865259 0.000000 6 H 3.329053 2.242479 3.439078 3.897110 1.081621 7 C 2.826071 2.409730 1.490749 2.478976 1.343649 8 H 3.853310 3.445826 2.226798 3.354442 2.157116 9 H 3.465270 3.747376 1.104737 2.191079 3.362981 10 H 2.230168 1.108535 3.751106 3.487942 2.215430 11 S 3.081537 2.684431 1.893532 2.665476 3.005401 12 O 4.322181 3.585170 2.704431 3.895173 3.436927 13 O 2.384473 1.447752 2.682551 2.874054 2.401055 14 C 2.504052 3.776123 2.494866 1.337742 4.161292 15 H 3.499649 4.626756 2.770246 2.134209 4.809214 16 H 2.797321 4.262645 3.497999 2.132108 4.850234 17 C 1.334770 2.511301 3.766571 2.511568 3.543774 18 H 2.131931 3.518345 4.259390 2.815011 4.436345 19 H 2.130042 2.774935 4.613751 3.504081 3.894784 6 7 8 9 10 6 H 0.000000 7 C 2.159757 0.000000 8 H 2.594407 1.084401 0.000000 9 H 4.319904 2.185541 2.462569 0.000000 10 H 2.501729 3.379600 4.341985 4.855328 0.000000 11 S 3.950290 2.676873 3.464324 2.503024 3.578862 12 O 4.147778 2.999544 3.425801 3.022534 4.377364 13 O 3.178581 2.886604 3.881629 3.675788 2.015276 14 C 5.163976 3.628578 4.327892 2.666952 4.685771 15 H 5.819279 4.010216 4.509273 2.486734 5.611568 16 H 5.795697 4.519190 5.263240 3.747495 5.005678 17 C 4.206368 4.062590 5.038892 4.659037 2.708852 18 H 5.137616 4.746898 5.657078 4.981420 3.790569 19 H 4.340014 4.692341 5.668868 5.584401 2.517526 11 12 13 14 15 11 S 0.000000 12 O 1.454506 0.000000 13 O 1.694423 2.604483 0.000000 14 C 3.641593 4.882610 4.069680 0.000000 15 H 3.978531 5.052949 4.768801 1.080294 0.000000 16 H 4.487808 5.817113 4.660921 1.081269 1.804086 17 C 4.312954 5.603682 3.424325 3.033160 4.111625 18 H 4.974061 6.330683 4.326819 2.833610 3.865879 19 H 4.948849 6.162549 3.745091 4.113253 5.192067 16 17 18 19 16 H 0.000000 17 C 2.824070 0.000000 18 H 2.260402 1.082296 0.000000 19 H 3.861364 1.082050 1.807819 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 -1.528604 0.429803 -0.185307 2 6 0 -0.400698 1.455033 -0.067595 3 6 0 0.325758 -0.957610 0.730356 4 6 0 -1.073563 -0.939208 0.175077 5 6 0 0.176748 1.369791 1.321792 6 1 0 0.294998 2.276441 1.899638 7 6 0 0.540080 0.138343 1.717920 8 1 0 1.007106 -0.097098 2.667857 9 1 0 0.638399 -1.953440 1.092326 10 1 0 -0.671556 2.477590 -0.399049 11 16 0 1.371650 -0.438412 -0.760284 12 8 0 2.735693 -0.268124 -0.284913 13 8 0 0.616210 1.056268 -1.017789 14 6 0 -1.799655 -2.051400 0.015793 15 1 0 -1.452012 -3.036364 0.291516 16 1 0 -2.799659 -2.053190 -0.395465 17 6 0 -2.764900 0.765881 -0.559785 18 1 0 -3.576527 0.054895 -0.644202 19 1 0 -3.053366 1.776815 -0.815974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654776 0.9786494 0.8621712 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 351.1098664091 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002428 0.001047 0.000994 Ang= -0.32 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) = -0.339974127641E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001719623 -0.000766341 0.000871071 2 6 0.000757624 0.000059414 -0.000449101 3 6 0.001220516 0.000787874 0.003076663 4 6 -0.001438658 -0.000990779 0.000588767 5 6 0.000431786 -0.000273739 -0.001504556 6 1 -0.000465683 0.000155459 0.000606157 7 6 0.000583884 -0.000412014 -0.000446197 8 1 -0.000320560 -0.000017267 0.000248712 9 1 0.000825175 -0.000118954 -0.000329849 10 1 -0.000165521 0.000190304 0.000126324 11 16 -0.002898679 -0.000242406 -0.001213089 12 8 0.000359928 0.000880813 -0.000657977 13 8 -0.000640389 -0.000778701 0.000169472 14 6 0.002060011 -0.000708276 -0.000875884 15 1 -0.000020851 -0.000450291 0.000151002 16 1 0.000107431 0.000442480 -0.000117804 17 6 0.001317476 0.002150110 0.000172497 18 1 0.000435199 -0.000234678 -0.000375801 19 1 -0.000429065 0.000326990 -0.000040407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076663 RMS 0.000939307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002990276 RMS 0.000557092 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 DE= -2.53D-04 DEPred=-2.17D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 4.4187D+00 2.1844D-01 Trust test= 1.17D+00 RLast= 7.28D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00902 0.00928 0.01078 0.01450 Eigenvalues --- 0.01561 0.01705 0.02473 0.02694 0.02782 Eigenvalues --- 0.02891 0.03201 0.04759 0.04825 0.06808 Eigenvalues --- 0.07440 0.08027 0.10074 0.10881 0.12519 Eigenvalues --- 0.12914 0.13470 0.15925 0.15979 0.16000 Eigenvalues --- 0.16022 0.16050 0.18513 0.20050 0.24334 Eigenvalues --- 0.24789 0.25810 0.26680 0.27236 0.28583 Eigenvalues --- 0.29517 0.30573 0.31387 0.31567 0.31749 Eigenvalues --- 0.32230 0.34115 0.37198 0.37234 0.37237 Eigenvalues --- 0.37319 0.37645 0.54167 0.57887 0.77928 Eigenvalues --- 0.89834 RFO step: Lambda=-1.09880041D-04 EMin= 5.37318262D-03 Quartic linear search produced a step of 0.20821. Iteration 1 RMS(Cart)= 0.00848658 RMS(Int)= 0.00003898 Iteration 2 RMS(Cart)= 0.00005269 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88895 -0.00002 0.00075 0.00007 0.00082 2.88977 R2 2.81000 -0.00148 0.00021 -0.00259 -0.00239 2.80761 R3 2.52235 -0.00261 -0.00060 -0.00322 -0.00381 2.51854 R4 2.84785 0.00037 0.00007 0.00100 0.00108 2.84893 R5 2.09483 -0.00024 0.00042 -0.00059 -0.00017 2.09466 R6 2.73585 -0.00037 -0.00070 -0.00125 -0.00196 2.73390 R7 2.84513 0.00006 0.00050 0.00109 0.00157 2.84671 R8 2.81711 0.00069 -0.00032 0.00334 0.00303 2.82014 R9 2.08765 -0.00040 0.00109 -0.00063 0.00046 2.08811 R10 3.57826 -0.00299 -0.00446 -0.00962 -0.01408 3.56417 R11 2.52797 -0.00241 -0.00099 -0.00308 -0.00407 2.52390 R12 2.04397 -0.00076 -0.00007 -0.00190 -0.00197 2.04200 R13 2.53913 -0.00005 -0.00076 0.00217 0.00142 2.54055 R14 2.04922 -0.00023 -0.00032 -0.00026 -0.00058 2.04865 R15 2.74862 0.00098 0.00178 0.00218 0.00396 2.75258 R16 3.20199 0.00057 0.00272 0.00300 0.00571 3.20771 R17 2.04146 -0.00041 0.00003 -0.00089 -0.00086 2.04060 R18 2.04330 -0.00040 0.00020 -0.00068 -0.00048 2.04282 R19 2.04524 -0.00051 0.00018 -0.00103 -0.00086 2.04439 R20 2.04478 -0.00047 0.00006 -0.00099 -0.00094 2.04384 A1 1.95302 0.00015 0.00100 0.00108 0.00204 1.95506 A2 2.13661 0.00011 0.00027 0.00009 0.00036 2.13697 A3 2.19351 -0.00026 -0.00127 -0.00123 -0.00250 2.19101 A4 1.89205 0.00016 -0.00125 -0.00039 -0.00166 1.89039 A5 1.99909 -0.00001 -0.00057 -0.00120 -0.00177 1.99732 A6 1.85769 -0.00062 0.00154 -0.00355 -0.00198 1.85571 A7 2.00585 -0.00009 -0.00028 0.00063 0.00035 2.00621 A8 1.89692 0.00037 0.00031 0.00431 0.00462 1.90154 A9 1.80232 0.00016 0.00061 0.00025 0.00085 1.80317 A10 1.94869 -0.00030 -0.00152 -0.00263 -0.00417 1.94452 A11 1.97674 0.00050 -0.00078 0.00373 0.00295 1.97969 A12 1.79228 -0.00014 0.00195 0.00167 0.00363 1.79591 A13 1.98772 -0.00025 0.00005 -0.00314 -0.00309 1.98463 A14 1.81369 0.00045 0.00089 0.00217 0.00308 1.81678 A15 1.92707 -0.00026 -0.00021 -0.00144 -0.00166 1.92541 A16 1.96607 0.00027 -0.00136 0.00062 -0.00077 1.96529 A17 2.17788 -0.00024 0.00051 -0.00039 0.00014 2.17802 A18 2.13912 -0.00003 0.00083 -0.00017 0.00068 2.13980 A19 2.07947 0.00009 0.00200 0.00085 0.00286 2.08233 A20 2.01225 -0.00048 -0.00011 -0.00246 -0.00258 2.00967 A21 2.19096 0.00039 -0.00183 0.00152 -0.00031 2.19065 A22 2.02595 0.00017 0.00028 0.00094 0.00116 2.02711 A23 2.07444 -0.00037 0.00125 -0.00142 -0.00022 2.07422 A24 2.18182 0.00021 -0.00160 0.00131 -0.00034 2.18148 A25 1.86796 -0.00076 0.00230 -0.00541 -0.00312 1.86484 A26 1.68630 0.00031 0.00150 0.00025 0.00174 1.68804 A27 1.94390 0.00017 0.00037 0.00086 0.00122 1.94511 A28 2.04472 -0.00035 -0.00242 0.00016 -0.00227 2.04246 A29 2.15672 0.00014 0.00140 0.00170 0.00309 2.15981 A30 2.15154 0.00017 0.00054 0.00173 0.00227 2.15381 A31 1.97489 -0.00031 -0.00194 -0.00338 -0.00533 1.96956 A32 2.15444 0.00014 0.00105 0.00169 0.00273 2.15717 A33 2.15147 0.00019 0.00138 0.00203 0.00340 2.15487 A34 1.97726 -0.00032 -0.00243 -0.00368 -0.00612 1.97114 D1 -0.95217 -0.00010 0.00002 0.00443 0.00447 -0.94769 D2 3.06543 -0.00011 0.00198 0.00488 0.00687 3.07230 D3 1.08564 0.00009 0.00057 0.00742 0.00799 1.09363 D4 2.18030 -0.00018 0.00031 -0.00366 -0.00334 2.17696 D5 -0.08528 -0.00019 0.00227 -0.00321 -0.00094 -0.08623 D6 -2.06508 0.00001 0.00086 -0.00067 0.00018 -2.06490 D7 0.12571 -0.00028 -0.00119 -0.01312 -0.01432 0.11139 D8 -2.99980 -0.00024 0.00015 -0.01791 -0.01777 -3.01757 D9 -3.00640 -0.00020 -0.00151 -0.00472 -0.00624 -3.01264 D10 0.15127 -0.00016 -0.00017 -0.00951 -0.00969 0.14159 D11 -3.13653 0.00028 -0.00287 0.01044 0.00757 -3.12896 D12 0.01270 -0.00006 0.00086 0.00233 0.00320 0.01590 D13 -0.00536 0.00019 -0.00252 0.00122 -0.00130 -0.00666 D14 -3.13931 -0.00015 0.00121 -0.00689 -0.00568 3.13820 D15 -2.26496 -0.00006 0.00082 0.00634 0.00716 -2.25779 D16 0.90880 -0.00004 -0.00079 0.00911 0.00831 0.91711 D17 -0.00312 -0.00001 -0.00130 0.00487 0.00357 0.00045 D18 -3.11255 0.00001 -0.00291 0.00763 0.00471 -3.10784 D19 2.00585 0.00038 -0.00050 0.00845 0.00796 2.01381 D20 -1.10358 0.00041 -0.00212 0.01122 0.00910 -1.09448 D21 -1.10922 0.00001 0.00139 0.00316 0.00455 -1.10466 D22 0.92533 0.00006 0.00089 0.00300 0.00387 0.92920 D23 3.06282 0.00022 0.00105 0.00601 0.00705 3.06987 D24 0.77242 0.00013 0.00281 0.00905 0.01184 0.78426 D25 -2.38485 0.00009 0.00150 0.01372 0.01520 -2.36965 D26 3.04405 -0.00005 0.00080 0.00558 0.00637 3.05042 D27 -0.11322 -0.00009 -0.00051 0.01025 0.00973 -0.10348 D28 -1.16091 -0.00020 0.00137 0.00674 0.00811 -1.15280 D29 1.96501 -0.00024 0.00006 0.01140 0.01147 1.97648 D30 -0.87760 0.00011 -0.00395 0.00565 0.00172 -0.87588 D31 2.30922 0.00003 -0.00200 -0.01343 -0.01540 2.29382 D32 3.13967 -0.00010 -0.00149 0.00556 0.00407 -3.13945 D33 0.04330 -0.00018 0.00046 -0.01351 -0.01306 0.03024 D34 1.04210 0.00006 -0.00185 0.00761 0.00576 1.04786 D35 -2.05427 -0.00002 0.00010 -0.01146 -0.01136 -2.06563 D36 3.02427 0.00001 0.00196 0.00184 0.00380 3.02807 D37 1.02080 -0.00009 0.00038 0.00227 0.00265 1.02345 D38 0.99181 0.00023 0.00253 0.00326 0.00580 0.99761 D39 -1.01166 0.00013 0.00096 0.00368 0.00464 -1.00701 D40 -1.14630 0.00039 0.00205 0.00647 0.00852 -1.13778 D41 3.13342 0.00029 0.00048 0.00690 0.00737 3.14079 D42 -3.13335 -0.00010 -0.00141 -0.00279 -0.00421 -3.13756 D43 -0.00109 -0.00005 -0.00222 0.00348 0.00126 0.00017 D44 0.02586 -0.00006 0.00007 -0.00805 -0.00798 0.01787 D45 -3.12507 -0.00001 -0.00074 -0.00178 -0.00251 -3.12758 D46 0.00394 0.00000 0.00212 -0.01293 -0.01081 -0.00687 D47 3.09717 0.00006 0.00010 0.00739 0.00751 3.10467 D48 -3.10314 0.00003 0.00028 -0.00993 -0.00965 -3.11278 D49 -0.00991 0.00009 -0.00173 0.01038 0.00867 -0.00124 D50 0.06943 0.00008 -0.00069 -0.00508 -0.00578 0.06365 D51 -1.87175 0.00074 -0.00402 0.00056 -0.00347 -1.87522 Item Value Threshold Converged? Maximum Force 0.002990 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.037374 0.001800 NO RMS Displacement 0.008497 0.001200 NO Predicted change in Energy=-6.292617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752898 0.534420 0.275021 2 6 0 3.239364 0.496049 -0.081910 3 6 0 2.243433 2.943721 -0.114478 4 6 0 1.230556 1.923935 0.336518 5 6 0 3.438962 1.265830 -1.362700 6 1 0 3.986876 0.809145 -2.174412 7 6 0 2.932230 2.511073 -1.365672 8 1 0 3.013214 3.213219 -2.187680 9 1 0 1.840892 3.971692 -0.161565 10 1 0 3.687563 -0.517681 -0.071026 11 16 0 3.580212 2.823926 1.210651 12 8 0 4.684019 3.668285 0.774348 13 8 0 3.932477 1.178276 0.989139 14 6 0 0.007946 2.260631 0.755634 15 1 0 -0.355766 3.276791 0.789990 16 1 0 -0.724438 1.541017 1.093812 17 6 0 1.037952 -0.571628 0.479321 18 1 0 -0.016441 -0.566680 0.721432 19 1 0 1.452852 -1.568850 0.423077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529201 0.000000 3 C 2.489390 2.642733 0.000000 4 C 1.485723 2.499850 1.506413 0.000000 5 C 2.461687 1.507589 2.408872 2.863128 0.000000 6 H 3.326538 2.243962 3.440834 3.891635 1.080578 7 C 2.826633 2.408878 1.492351 2.477474 1.344402 8 H 3.850877 3.445058 2.227860 3.348387 2.157355 9 H 3.466005 3.747288 1.104981 2.194062 3.364260 10 H 2.229259 1.108444 3.750827 3.487759 2.216108 11 S 3.075113 2.684381 1.886079 2.663640 3.011603 12 O 4.319943 3.589329 2.696565 3.893695 3.448033 13 O 2.382243 1.446715 2.680976 2.877898 2.404656 14 C 2.501129 3.775883 2.494215 1.335589 4.153172 15 H 3.497464 4.627926 2.772154 2.133606 4.803957 16 H 2.796578 4.264506 3.497971 2.131225 4.841909 17 C 1.332752 2.510205 3.763437 2.507054 3.540359 18 H 2.131258 3.517814 4.257780 2.811818 4.431874 19 H 2.129717 2.776769 4.612730 3.500922 3.894746 6 7 8 9 10 6 H 0.000000 7 C 2.159374 0.000000 8 H 2.593794 1.084096 0.000000 9 H 4.319550 2.185018 2.460642 0.000000 10 H 2.504853 3.379347 4.342187 4.855189 0.000000 11 S 3.960224 2.674921 3.467231 2.495111 3.580581 12 O 4.166039 2.997931 3.431076 3.008548 4.385190 13 O 3.185478 2.884783 3.883068 3.674510 2.014994 14 C 5.150132 3.621339 4.313022 2.669958 4.684225 15 H 5.808227 4.005512 4.496731 2.492720 5.611406 16 H 5.780433 4.512349 5.247332 3.750342 5.006080 17 C 4.200593 4.061444 5.033848 4.658026 2.706701 18 H 5.128875 4.745864 5.650609 4.982589 3.788144 19 H 4.338558 4.694034 5.667360 5.584800 2.518537 11 12 13 14 15 11 S 0.000000 12 O 1.456603 0.000000 13 O 1.697446 2.609807 0.000000 14 C 3.644918 4.883390 4.077739 0.000000 15 H 3.984215 5.054992 4.778332 1.079837 0.000000 16 H 4.493275 5.820544 4.672194 1.081015 1.800315 17 C 4.304384 5.599795 3.420578 3.026375 4.104789 18 H 4.967037 6.327088 4.325562 2.827622 3.859029 19 H 4.943927 6.163718 3.743751 4.106491 5.185167 16 17 18 19 16 H 0.000000 17 C 2.819022 0.000000 18 H 2.254399 1.081844 0.000000 19 H 3.855094 1.081553 1.803380 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 -1.524967 0.428465 -0.190573 2 6 0 -0.400787 1.456921 -0.060366 3 6 0 0.330014 -0.960095 0.719377 4 6 0 -1.072331 -0.940038 0.169552 5 6 0 0.167463 1.363657 1.332910 6 1 0 0.274046 2.263239 1.922011 7 6 0 0.539894 0.130161 1.716576 8 1 0 0.996324 -0.113237 2.669306 9 1 0 0.647595 -1.956297 1.076736 10 1 0 -0.675570 2.480308 -0.385671 11 16 0 1.370882 -0.433525 -0.762722 12 8 0 2.736803 -0.271985 -0.283289 13 8 0 0.618440 1.067733 -1.010467 14 6 0 -1.801977 -2.048465 0.018539 15 1 0 -1.457158 -3.035217 0.289590 16 1 0 -2.804382 -2.050585 -0.386149 17 6 0 -2.759371 0.762328 -0.566087 18 1 0 -3.571109 0.052511 -0.653413 19 1 0 -3.053432 1.772097 -0.818382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653624 0.9791708 0.8628688 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 351.1514025469 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001969 0.000534 -0.000222 Ang= -0.24 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) = -0.340608985313E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548929 0.000205519 -0.000385828 2 6 0.000386720 -0.000155608 -0.000295586 3 6 0.000964082 0.000551870 0.001580460 4 6 0.000729071 -0.000397434 -0.000128390 5 6 0.000205756 0.001418121 -0.000243657 6 1 -0.000163578 -0.000109282 0.000430678 7 6 -0.000376920 -0.001681097 -0.000775078 8 1 0.000051874 0.000225866 0.000395252 9 1 0.000437302 -0.000192024 -0.000328415 10 1 0.000002852 0.000182363 0.000062436 11 16 -0.000363492 0.000100864 -0.000652501 12 8 -0.000645879 -0.000256341 -0.000057587 13 8 -0.000426338 0.000175610 -0.000067361 14 6 -0.000311071 0.000142381 0.000417129 15 1 0.000019727 -0.000027711 -0.000129826 16 1 0.000020851 0.000066458 -0.000105682 17 6 -0.000112005 -0.000374058 0.000378041 18 1 0.000094394 0.000034067 -0.000095979 19 1 0.000035584 0.000090435 0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681097 RMS 0.000488479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298077 RMS 0.000238540 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -6.35D-05 DEPred=-6.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-02 DXNew= 4.4187D+00 1.8513D-01 Trust test= 1.01D+00 RLast= 6.17D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00534 0.00895 0.00926 0.01253 0.01516 Eigenvalues --- 0.01648 0.01658 0.02469 0.02758 0.02832 Eigenvalues --- 0.02840 0.03202 0.04650 0.04876 0.06258 Eigenvalues --- 0.07373 0.07745 0.10085 0.10752 0.12646 Eigenvalues --- 0.13057 0.13384 0.15864 0.15959 0.16001 Eigenvalues --- 0.16015 0.16045 0.18419 0.20002 0.23951 Eigenvalues --- 0.24608 0.25630 0.25839 0.26808 0.28383 Eigenvalues --- 0.29118 0.30537 0.31343 0.31406 0.31565 Eigenvalues --- 0.31810 0.32623 0.36887 0.37214 0.37234 Eigenvalues --- 0.37261 0.37780 0.54219 0.59893 0.83851 Eigenvalues --- 0.87248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.24598533D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01084 -0.01084 Iteration 1 RMS(Cart)= 0.00272629 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88977 0.00016 0.00001 0.00117 0.00117 2.89094 R2 2.80761 -0.00024 -0.00003 -0.00034 -0.00036 2.80724 R3 2.51854 0.00024 -0.00004 -0.00018 -0.00022 2.51832 R4 2.84893 0.00005 0.00001 -0.00044 -0.00043 2.84850 R5 2.09466 -0.00017 0.00000 -0.00058 -0.00058 2.09408 R6 2.73390 -0.00024 -0.00002 -0.00108 -0.00110 2.73280 R7 2.84671 -0.00003 0.00002 -0.00021 -0.00019 2.84652 R8 2.82014 0.00017 0.00003 0.00075 0.00078 2.82092 R9 2.08811 -0.00032 0.00001 -0.00056 -0.00055 2.08756 R10 3.56417 -0.00130 -0.00015 -0.00589 -0.00605 3.55813 R11 2.52390 0.00035 -0.00004 -0.00021 -0.00025 2.52364 R12 2.04200 -0.00036 -0.00002 -0.00127 -0.00130 2.04070 R13 2.54055 -0.00103 0.00002 -0.00192 -0.00190 2.53865 R14 2.04865 -0.00015 -0.00001 -0.00043 -0.00044 2.04821 R15 2.75258 -0.00062 0.00004 0.00100 0.00104 2.75362 R16 3.20771 -0.00027 0.00006 -0.00008 -0.00002 3.20769 R17 2.04060 -0.00004 -0.00001 -0.00017 -0.00018 2.04042 R18 2.04282 -0.00009 -0.00001 -0.00016 -0.00016 2.04266 R19 2.04439 -0.00011 -0.00001 -0.00027 -0.00028 2.04411 R20 2.04384 -0.00007 -0.00001 -0.00025 -0.00026 2.04358 A1 1.95506 -0.00033 0.00002 -0.00003 -0.00001 1.95505 A2 2.13697 0.00000 0.00000 -0.00014 -0.00014 2.13683 A3 2.19101 0.00033 -0.00003 0.00028 0.00025 2.19126 A4 1.89039 0.00014 -0.00002 0.00087 0.00085 1.89124 A5 1.99732 -0.00004 -0.00002 0.00016 0.00014 1.99746 A6 1.85571 -0.00011 -0.00002 -0.00123 -0.00125 1.85446 A7 2.00621 0.00001 0.00000 0.00067 0.00068 2.00688 A8 1.90154 -0.00006 0.00005 -0.00017 -0.00013 1.90141 A9 1.80317 0.00003 0.00001 -0.00058 -0.00057 1.80259 A10 1.94452 -0.00016 -0.00005 -0.00340 -0.00345 1.94106 A11 1.97969 0.00020 0.00003 0.00290 0.00292 1.98262 A12 1.79591 0.00001 0.00004 0.00126 0.00131 1.79722 A13 1.98463 -0.00016 -0.00003 -0.00362 -0.00365 1.98098 A14 1.81678 0.00025 0.00003 0.00385 0.00388 1.82066 A15 1.92541 -0.00011 -0.00002 -0.00033 -0.00035 1.92506 A16 1.96529 0.00014 -0.00001 -0.00077 -0.00077 1.96452 A17 2.17802 0.00012 0.00000 0.00100 0.00100 2.17903 A18 2.13980 -0.00026 0.00001 -0.00023 -0.00022 2.13957 A19 2.08233 -0.00031 0.00003 -0.00038 -0.00035 2.08197 A20 2.00967 0.00001 -0.00003 -0.00072 -0.00077 2.00890 A21 2.19065 0.00031 0.00000 0.00135 0.00134 2.19199 A22 2.02711 0.00009 0.00001 0.00068 0.00066 2.02777 A23 2.07422 -0.00040 0.00000 -0.00208 -0.00210 2.07211 A24 2.18148 0.00030 0.00000 0.00106 0.00104 2.18252 A25 1.86484 -0.00042 -0.00003 -0.00270 -0.00274 1.86211 A26 1.68804 0.00000 0.00002 0.00003 0.00004 1.68808 A27 1.94511 0.00000 0.00001 0.00209 0.00211 1.94722 A28 2.04246 0.00002 -0.00002 -0.00003 -0.00006 2.04240 A29 2.15981 -0.00009 0.00003 0.00052 0.00055 2.16036 A30 2.15381 0.00006 0.00002 0.00114 0.00117 2.15497 A31 1.96956 0.00002 -0.00006 -0.00167 -0.00173 1.96783 A32 2.15717 -0.00001 0.00003 0.00091 0.00094 2.15811 A33 2.15487 -0.00007 0.00004 0.00087 0.00090 2.15578 A34 1.97114 0.00007 -0.00007 -0.00178 -0.00184 1.96930 D1 -0.94769 0.00001 0.00005 -0.00016 -0.00011 -0.94780 D2 3.07230 -0.00010 0.00007 -0.00196 -0.00188 3.07042 D3 1.09363 -0.00005 0.00009 -0.00057 -0.00048 1.09314 D4 2.17696 0.00009 -0.00004 0.00706 0.00702 2.18399 D5 -0.08623 -0.00001 -0.00001 0.00526 0.00525 -0.08097 D6 -2.06490 0.00004 0.00000 0.00665 0.00665 -2.05825 D7 0.11139 -0.00006 -0.00016 0.00011 -0.00005 0.11134 D8 -3.01757 -0.00008 -0.00019 -0.00057 -0.00077 -3.01834 D9 -3.01264 -0.00014 -0.00007 -0.00738 -0.00745 -3.02009 D10 0.14159 -0.00016 -0.00011 -0.00806 -0.00817 0.13342 D11 -3.12896 0.00002 0.00008 -0.00278 -0.00270 -3.13166 D12 0.01590 -0.00003 0.00003 -0.00322 -0.00318 0.01271 D13 -0.00666 0.00010 -0.00001 0.00544 0.00542 -0.00124 D14 3.13820 0.00005 -0.00006 0.00501 0.00494 -3.14005 D15 -2.25779 0.00002 0.00008 0.00063 0.00071 -2.25708 D16 0.91711 -0.00003 0.00009 -0.00708 -0.00699 0.91012 D17 0.00045 0.00009 0.00004 0.00216 0.00219 0.00264 D18 -3.10784 0.00005 0.00005 -0.00556 -0.00550 -3.11334 D19 2.01381 0.00010 0.00009 0.00171 0.00179 2.01560 D20 -1.09448 0.00006 0.00010 -0.00600 -0.00590 -1.10038 D21 -1.10466 -0.00014 0.00005 -0.00171 -0.00166 -1.10633 D22 0.92920 -0.00006 0.00004 -0.00143 -0.00139 0.92781 D23 3.06987 -0.00006 0.00008 -0.00106 -0.00099 3.06888 D24 0.78426 0.00003 0.00013 0.00297 0.00309 0.78735 D25 -2.36965 0.00005 0.00016 0.00364 0.00380 -2.36584 D26 3.05042 -0.00016 0.00007 -0.00258 -0.00253 3.04790 D27 -0.10348 -0.00014 0.00011 -0.00191 -0.00182 -0.10530 D28 -1.15280 -0.00020 0.00009 -0.00073 -0.00065 -1.15345 D29 1.97648 -0.00018 0.00012 -0.00006 0.00007 1.97654 D30 -0.87588 -0.00023 0.00002 -0.01082 -0.01080 -0.88667 D31 2.29382 0.00008 -0.00017 0.00182 0.00164 2.29546 D32 -3.13945 -0.00022 0.00004 -0.00866 -0.00863 3.13511 D33 0.03024 0.00009 -0.00014 0.00397 0.00381 0.03405 D34 1.04786 -0.00016 0.00006 -0.00880 -0.00874 1.03912 D35 -2.06563 0.00015 -0.00012 0.00383 0.00370 -2.06193 D36 3.02807 -0.00002 0.00004 0.00101 0.00105 3.02912 D37 1.02345 0.00010 0.00003 -0.00053 -0.00050 1.02295 D38 0.99761 0.00006 0.00006 0.00279 0.00285 1.00046 D39 -1.00701 0.00017 0.00005 0.00125 0.00130 -1.00572 D40 -1.13778 0.00016 0.00009 0.00498 0.00506 -1.13271 D41 3.14079 0.00028 0.00008 0.00344 0.00351 -3.13888 D42 -3.13756 0.00011 -0.00005 0.00101 0.00097 -3.13659 D43 0.00017 -0.00006 0.00001 -0.00164 -0.00163 -0.00146 D44 0.01787 0.00009 -0.00009 0.00027 0.00018 0.01806 D45 -3.12758 -0.00008 -0.00003 -0.00238 -0.00241 -3.12999 D46 -0.00687 0.00028 -0.00012 0.01194 0.01182 0.00495 D47 3.10467 -0.00006 0.00008 -0.00162 -0.00156 3.10312 D48 -3.11278 0.00026 -0.00010 0.00372 0.00361 -3.10917 D49 -0.00124 -0.00009 0.00009 -0.00985 -0.00977 -0.01101 D50 0.06365 -0.00004 -0.00006 0.00239 0.00232 0.06597 D51 -1.87522 0.00043 -0.00004 0.00480 0.00476 -1.87046 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.009984 0.001800 NO RMS Displacement 0.002729 0.001200 NO Predicted change in Energy=-1.926587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752253 0.534162 0.272157 2 6 0 3.239509 0.495770 -0.084141 3 6 0 2.245093 2.942937 -0.111975 4 6 0 1.230685 1.923639 0.336336 5 6 0 3.441454 1.267708 -1.362996 6 1 0 3.989118 0.811791 -2.174396 7 6 0 2.928582 2.509346 -1.366243 8 1 0 3.010217 3.214374 -2.185409 9 1 0 1.846175 3.971927 -0.160785 10 1 0 3.687633 -0.517660 -0.073394 11 16 0 3.579279 2.821706 1.211085 12 8 0 4.681272 3.668459 0.772999 13 8 0 3.930443 1.175930 0.988846 14 6 0 0.008123 2.261271 0.754412 15 1 0 -0.354900 3.277542 0.789773 16 1 0 -0.727074 1.542928 1.088892 17 6 0 1.038703 -0.571723 0.481404 18 1 0 -0.015096 -0.567900 0.725452 19 1 0 1.453335 -1.569036 0.427481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529821 0.000000 3 C 2.488503 2.641641 0.000000 4 C 1.485530 2.500198 1.506312 0.000000 5 C 2.462766 1.507363 2.408885 2.864520 0.000000 6 H 3.326599 2.242978 3.440493 3.892163 1.079892 7 C 2.823022 2.407270 1.492765 2.474809 1.343395 8 H 3.847810 3.443648 2.226706 3.345434 2.156812 9 H 3.466192 3.745788 1.104689 2.195778 3.361998 10 H 2.229670 1.108138 3.749419 3.487752 2.216126 11 S 3.074486 2.683847 1.882880 2.662256 3.009950 12 O 4.319006 3.588778 2.691566 3.891224 3.444304 13 O 2.381181 1.446136 2.678530 2.876375 2.403891 14 C 2.501492 3.776509 2.493859 1.335455 4.154316 15 H 3.497736 4.628365 2.772196 2.133714 4.804805 16 H 2.798522 4.266887 3.497982 2.131689 4.843978 17 C 1.332636 2.510563 3.763019 2.506937 3.543802 18 H 2.131559 3.518422 4.258605 2.812677 4.436081 19 H 2.130005 2.777696 4.612569 3.500952 3.899429 6 7 8 9 10 6 H 0.000000 7 C 2.158597 0.000000 8 H 2.594374 1.083865 0.000000 9 H 4.316631 2.182631 2.455195 0.000000 10 H 2.504504 3.377925 4.341379 4.853349 0.000000 11 S 3.958435 2.676489 3.466149 2.491723 3.579524 12 O 4.162544 2.998637 3.427944 3.000304 4.384893 13 O 3.184672 2.885856 3.883035 3.671978 2.013841 14 C 5.150459 3.617706 4.308541 2.672520 4.684710 15 H 5.808332 4.002472 4.492183 2.496089 5.611656 16 H 5.781528 4.508377 5.242339 3.752777 5.008649 17 C 4.203847 4.059362 5.033219 4.659310 2.706945 18 H 5.132874 4.744457 5.650773 4.985958 3.788256 19 H 4.343765 4.693293 5.668518 5.585934 2.519594 11 12 13 14 15 11 S 0.000000 12 O 1.457154 0.000000 13 O 1.697435 2.612094 0.000000 14 C 3.643596 4.880456 4.076459 0.000000 15 H 3.982845 5.051349 4.777088 1.079743 0.000000 16 H 4.493871 5.819611 4.673025 1.080929 1.799131 17 C 4.301432 5.597542 3.416716 3.026959 4.105370 18 H 4.964353 6.324941 4.321759 2.829415 3.860963 19 H 4.940879 6.162006 3.739790 4.106918 5.185585 16 17 18 19 16 H 0.000000 17 C 2.821127 0.000000 18 H 2.257121 1.081696 0.000000 19 H 3.856938 1.081416 1.802041 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 -1.525137 0.428758 -0.187155 2 6 0 -0.400365 1.457602 -0.057839 3 6 0 0.332112 -0.959607 0.716013 4 6 0 -1.071499 -0.940063 0.169692 5 6 0 0.171754 1.363253 1.333534 6 1 0 0.278793 2.261861 1.922782 7 6 0 0.537408 0.128727 1.716878 8 1 0 0.996698 -0.117456 2.667252 9 1 0 0.653326 -1.953966 1.074357 10 1 0 -0.675264 2.480826 -0.382510 11 16 0 1.369278 -0.432420 -0.764391 12 8 0 2.735356 -0.273270 -0.282933 13 8 0 0.615609 1.068469 -1.010562 14 6 0 -1.800536 -2.048892 0.019884 15 1 0 -1.454848 -3.035638 0.289470 16 1 0 -2.804716 -2.052604 -0.380136 17 6 0 -2.758290 0.761948 -0.566942 18 1 0 -3.570131 0.052733 -0.656352 19 1 0 -3.052706 1.771018 -0.821026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650908 0.9800082 0.8635519 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 351.2065275034 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 -0.000272 -0.000024 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) = -0.340802065361E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213823 0.000077715 0.000020520 2 6 0.000168394 -0.000280142 -0.000123513 3 6 0.000193147 0.000350273 0.000755110 4 6 0.000493299 -0.000310848 -0.000172119 5 6 -0.000385237 0.000193071 -0.000411861 6 1 0.000107263 -0.000196899 0.000144275 7 6 0.000567819 -0.000047992 -0.000395375 8 1 -0.000147935 0.000174126 0.000074365 9 1 0.000076751 -0.000026502 -0.000139412 10 1 -0.000006972 -0.000002332 -0.000024576 11 16 0.000405582 0.000404622 -0.000442992 12 8 -0.000740457 -0.000553704 0.000171879 13 8 -0.000098321 0.000373004 0.000257051 14 6 -0.000565562 0.000113599 0.000317072 15 1 0.000103522 0.000079849 -0.000096126 16 1 0.000091816 -0.000052704 -0.000046633 17 6 -0.000222255 -0.000501577 0.000256838 18 1 0.000011789 0.000152992 -0.000064347 19 1 0.000161181 0.000053448 -0.000080155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755110 RMS 0.000289966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933413 RMS 0.000155540 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -1.93D-05 DEPred=-1.93D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 4.4187D+00 1.0607D-01 Trust test= 1.00D+00 RLast= 3.54D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00508 0.00914 0.00951 0.01248 0.01553 Eigenvalues --- 0.01648 0.02056 0.02483 0.02749 0.02839 Eigenvalues --- 0.02901 0.03176 0.04498 0.04883 0.06187 Eigenvalues --- 0.07363 0.07479 0.10073 0.10648 0.12460 Eigenvalues --- 0.12976 0.14038 0.15254 0.15957 0.16001 Eigenvalues --- 0.16006 0.16041 0.18286 0.19918 0.22041 Eigenvalues --- 0.24626 0.25014 0.26043 0.26833 0.28214 Eigenvalues --- 0.28954 0.30585 0.30968 0.31402 0.31577 Eigenvalues --- 0.31889 0.32626 0.37036 0.37221 0.37235 Eigenvalues --- 0.37317 0.38100 0.54158 0.60805 0.84998 Eigenvalues --- 0.91475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-4.47539714D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00016 0.04330 -0.04346 Iteration 1 RMS(Cart)= 0.00253798 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89094 0.00012 0.00004 0.00039 0.00043 2.89137 R2 2.80724 0.00005 -0.00010 -0.00025 -0.00036 2.80689 R3 2.51832 0.00029 -0.00017 0.00028 0.00011 2.51843 R4 2.84850 0.00027 0.00005 0.00065 0.00070 2.84920 R5 2.09408 0.00000 -0.00001 -0.00014 -0.00015 2.09392 R6 2.73280 0.00024 -0.00009 0.00113 0.00105 2.73385 R7 2.84652 0.00022 0.00007 0.00063 0.00070 2.84721 R8 2.82092 0.00040 0.00013 0.00111 0.00124 2.82216 R9 2.08756 -0.00005 0.00002 -0.00050 -0.00048 2.08708 R10 3.55813 -0.00043 -0.00061 -0.00172 -0.00233 3.55580 R11 2.52364 0.00043 -0.00018 0.00051 0.00033 2.52398 R12 2.04070 0.00003 -0.00009 -0.00024 -0.00032 2.04038 R13 2.53865 0.00007 0.00006 -0.00078 -0.00072 2.53793 R14 2.04821 0.00005 -0.00003 -0.00002 -0.00005 2.04816 R15 2.75362 -0.00093 0.00017 -0.00103 -0.00085 2.75277 R16 3.20769 -0.00017 0.00025 -0.00105 -0.00080 3.20688 R17 2.04042 0.00004 -0.00004 -0.00004 -0.00008 2.04034 R18 2.04266 -0.00004 -0.00002 -0.00032 -0.00034 2.04232 R19 2.04411 -0.00003 -0.00004 -0.00027 -0.00031 2.04380 R20 2.04358 0.00002 -0.00004 -0.00012 -0.00016 2.04342 A1 1.95505 -0.00016 0.00009 -0.00094 -0.00086 1.95419 A2 2.13683 -0.00008 0.00002 -0.00014 -0.00012 2.13671 A3 2.19126 0.00024 -0.00011 0.00111 0.00100 2.19226 A4 1.89124 0.00014 -0.00007 0.00019 0.00012 1.89136 A5 1.99746 -0.00007 -0.00008 0.00017 0.00010 1.99755 A6 1.85446 -0.00011 -0.00009 -0.00141 -0.00150 1.85297 A7 2.00688 -0.00005 0.00002 -0.00007 -0.00005 2.00683 A8 1.90141 -0.00003 0.00020 0.00095 0.00115 1.90255 A9 1.80259 0.00010 0.00004 0.00009 0.00013 1.80272 A10 1.94106 0.00001 -0.00018 -0.00022 -0.00040 1.94066 A11 1.98262 0.00010 0.00013 0.00145 0.00158 1.98419 A12 1.79722 -0.00008 0.00016 -0.00001 0.00015 1.79736 A13 1.98098 -0.00012 -0.00014 -0.00189 -0.00202 1.97896 A14 1.82066 0.00011 0.00013 0.00028 0.00041 1.82107 A15 1.92506 -0.00001 -0.00007 0.00051 0.00043 1.92550 A16 1.96452 0.00013 -0.00003 0.00097 0.00093 1.96545 A17 2.17903 0.00002 0.00001 -0.00013 -0.00012 2.17890 A18 2.13957 -0.00015 0.00003 -0.00086 -0.00083 2.13875 A19 2.08197 -0.00026 0.00012 -0.00190 -0.00178 2.08019 A20 2.00890 0.00000 -0.00011 -0.00002 -0.00014 2.00876 A21 2.19199 0.00025 -0.00001 0.00179 0.00177 2.19377 A22 2.02777 -0.00012 0.00005 -0.00005 0.00000 2.02776 A23 2.07211 -0.00018 -0.00001 -0.00180 -0.00181 2.07030 A24 2.18252 0.00030 -0.00001 0.00192 0.00190 2.18442 A25 1.86211 -0.00017 -0.00014 -0.00050 -0.00064 1.86147 A26 1.68808 0.00008 0.00008 -0.00023 -0.00016 1.68793 A27 1.94722 -0.00002 0.00005 0.00028 0.00034 1.94756 A28 2.04240 0.00002 -0.00010 0.00072 0.00061 2.04302 A29 2.16036 -0.00013 0.00013 -0.00100 -0.00087 2.15950 A30 2.15497 -0.00004 0.00010 -0.00020 -0.00010 2.15487 A31 1.96783 0.00018 -0.00023 0.00119 0.00096 1.96879 A32 2.15811 -0.00009 0.00012 -0.00061 -0.00049 2.15762 A33 2.15578 -0.00014 0.00015 -0.00098 -0.00083 2.15494 A34 1.96930 0.00023 -0.00027 0.00159 0.00132 1.97062 D1 -0.94780 -0.00001 0.00019 0.00103 0.00123 -0.94657 D2 3.07042 -0.00001 0.00030 0.00082 0.00112 3.07154 D3 1.09314 -0.00002 0.00035 0.00150 0.00185 1.09499 D4 2.18399 0.00000 -0.00014 0.00366 0.00351 2.18750 D5 -0.08097 0.00000 -0.00004 0.00345 0.00341 -0.07757 D6 -2.05825 -0.00002 0.00001 0.00412 0.00413 -2.05412 D7 0.11134 -0.00006 -0.00062 -0.00272 -0.00334 0.10799 D8 -3.01834 -0.00004 -0.00077 -0.00092 -0.00170 -3.02004 D9 -3.02009 -0.00007 -0.00027 -0.00544 -0.00571 -3.02580 D10 0.13342 -0.00004 -0.00042 -0.00364 -0.00406 0.12935 D11 -3.13166 0.00004 0.00033 -0.00053 -0.00020 -3.13186 D12 0.01271 -0.00004 0.00014 -0.00151 -0.00137 0.01134 D13 -0.00124 0.00005 -0.00006 0.00245 0.00240 0.00116 D14 -3.14005 -0.00003 -0.00025 0.00147 0.00123 -3.13882 D15 -2.25708 0.00000 0.00031 -0.00195 -0.00163 -2.25872 D16 0.91012 0.00010 0.00036 0.00324 0.00360 0.91372 D17 0.00264 0.00000 0.00016 -0.00160 -0.00144 0.00120 D18 -3.11334 0.00009 0.00020 0.00359 0.00379 -3.10955 D19 2.01560 0.00007 0.00035 -0.00088 -0.00053 2.01506 D20 -1.10038 0.00017 0.00039 0.00431 0.00470 -1.09569 D21 -1.10633 -0.00008 0.00020 -0.00067 -0.00047 -1.10680 D22 0.92781 0.00001 0.00017 -0.00072 -0.00056 0.92725 D23 3.06888 0.00000 0.00031 -0.00028 0.00003 3.06891 D24 0.78735 0.00004 0.00052 0.00127 0.00178 0.78913 D25 -2.36584 0.00002 0.00066 -0.00048 0.00019 -2.36566 D26 3.04790 -0.00003 0.00028 -0.00030 -0.00002 3.04787 D27 -0.10530 -0.00005 0.00042 -0.00204 -0.00162 -0.10692 D28 -1.15345 -0.00005 0.00035 0.00104 0.00140 -1.15205 D29 1.97654 -0.00007 0.00050 -0.00070 -0.00020 1.97634 D30 -0.88667 0.00009 0.00007 0.00290 0.00297 -0.88370 D31 2.29546 0.00004 -0.00067 0.00122 0.00056 2.29602 D32 3.13511 0.00004 0.00018 0.00270 0.00288 3.13798 D33 0.03405 0.00000 -0.00057 0.00103 0.00047 0.03452 D34 1.03912 0.00005 0.00025 0.00294 0.00318 1.04231 D35 -2.06193 0.00001 -0.00049 0.00126 0.00077 -2.06116 D36 3.02912 -0.00004 0.00017 0.00000 0.00017 3.02929 D37 1.02295 -0.00001 0.00012 -0.00008 0.00004 1.02298 D38 1.00046 -0.00006 0.00025 0.00014 0.00040 1.00085 D39 -1.00572 -0.00002 0.00020 0.00006 0.00026 -1.00545 D40 -1.13271 0.00002 0.00037 0.00196 0.00233 -1.13039 D41 -3.13888 0.00006 0.00032 0.00187 0.00220 -3.13669 D42 -3.13659 0.00003 -0.00018 -0.00006 -0.00024 -3.13683 D43 -0.00146 -0.00003 0.00005 -0.00193 -0.00188 -0.00334 D44 0.01806 0.00005 -0.00035 0.00190 0.00155 0.01961 D45 -3.12999 0.00000 -0.00011 0.00002 -0.00009 -3.13008 D46 0.00495 -0.00003 -0.00047 -0.00421 -0.00468 0.00027 D47 3.10312 0.00000 0.00033 -0.00252 -0.00219 3.10093 D48 -3.10917 0.00008 -0.00042 0.00142 0.00101 -3.10816 D49 -0.01101 0.00011 0.00038 0.00311 0.00350 -0.00751 D50 0.06597 -0.00004 -0.00025 -0.00035 -0.00060 0.06537 D51 -1.87046 0.00012 -0.00015 0.00023 0.00008 -1.87037 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.009679 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-5.625298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751581 0.533444 0.271612 2 6 0 3.238645 0.495417 -0.086503 3 6 0 2.245842 2.943121 -0.111024 4 6 0 1.230694 1.923011 0.334998 5 6 0 3.439186 1.268042 -1.365599 6 1 0 3.987492 0.811552 -2.176016 7 6 0 2.930069 2.510815 -1.366114 8 1 0 3.011911 3.218455 -2.182972 9 1 0 1.848306 3.972333 -0.160630 10 1 0 3.687026 -0.517818 -0.076603 11 16 0 3.578058 2.820192 1.212111 12 8 0 4.679493 3.667689 0.775568 13 8 0 3.929191 1.175135 0.987760 14 6 0 0.007918 2.261262 0.752509 15 1 0 -0.353860 3.277956 0.787222 16 1 0 -0.728052 1.543192 1.085294 17 6 0 1.039482 -0.572638 0.485087 18 1 0 -0.013816 -0.568706 0.730574 19 1 0 1.455638 -1.569283 0.432224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530049 0.000000 3 C 2.489427 2.641497 0.000000 4 C 1.485341 2.499511 1.506680 0.000000 5 C 2.463352 1.507731 2.409132 2.863294 0.000000 6 H 3.326789 2.242047 3.441093 3.891075 1.079721 7 C 2.825062 2.407166 1.493421 2.475312 1.343013 8 H 3.850026 3.444056 2.226127 3.345308 2.157492 9 H 3.467297 3.745328 1.104434 2.197001 3.360958 10 H 2.229877 1.108057 3.749172 3.487210 2.216356 11 S 3.074048 2.684432 1.881647 2.661650 3.012150 12 O 4.318580 3.589223 2.689554 3.890016 3.446922 13 O 2.380467 1.446690 2.677081 2.875292 2.405626 14 C 2.501395 3.776208 2.493778 1.335631 4.152887 15 H 3.497296 4.627311 2.770814 2.133353 4.802249 16 H 2.798258 4.266805 3.497860 2.131641 4.842361 17 C 1.332694 2.510732 3.764467 2.507459 3.545662 18 H 2.131198 3.518305 4.259961 2.813172 4.437432 19 H 2.129517 2.776901 4.613169 3.500882 3.900903 6 7 8 9 10 6 H 0.000000 7 C 2.159069 0.000000 8 H 2.597112 1.083840 0.000000 9 H 4.316067 2.181614 2.451974 0.000000 10 H 2.503006 3.377638 4.341925 4.852774 0.000000 11 S 3.960009 2.676350 3.464928 2.490761 3.579801 12 O 4.165121 2.997607 3.425726 2.997481 4.385164 13 O 3.185132 2.884962 3.882023 3.670586 2.014349 14 C 5.149265 3.617984 4.307812 2.673690 4.684715 15 H 5.806140 4.001194 4.489322 2.496021 5.610959 16 H 5.779948 4.508608 5.241698 3.753755 5.009060 17 C 4.205736 4.063120 5.037996 4.661321 2.707026 18 H 5.134573 4.748263 5.655649 4.988264 3.788185 19 H 4.345294 4.696293 5.673066 5.587055 2.518645 11 12 13 14 15 11 S 0.000000 12 O 1.456703 0.000000 13 O 1.697009 2.611667 0.000000 14 C 3.642737 4.878749 4.075709 0.000000 15 H 3.981213 5.048433 4.775626 1.079701 0.000000 16 H 4.493261 5.818158 4.672783 1.080751 1.799521 17 C 4.299328 5.595931 3.414354 3.027644 4.106064 18 H 4.961659 6.322675 4.319077 2.830136 3.862078 19 H 4.937649 6.159303 3.736163 4.107500 5.186139 16 17 18 19 16 H 0.000000 17 C 2.821553 0.000000 18 H 2.257448 1.081533 0.000000 19 H 3.857785 1.081334 1.802626 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 -1.525805 0.428043 -0.186306 2 6 0 -0.401706 1.457750 -0.055322 3 6 0 0.334292 -0.959344 0.715049 4 6 0 -1.070637 -0.939919 0.171099 5 6 0 0.170063 1.362447 1.336529 6 1 0 0.276820 2.261648 1.924609 7 6 0 0.540395 0.128816 1.716916 8 1 0 1.001932 -0.119556 2.665602 9 1 0 0.657419 -1.952605 1.073930 10 1 0 -0.677071 2.481051 -0.379082 11 16 0 1.368222 -0.431374 -0.765772 12 8 0 2.734390 -0.272655 -0.285796 13 8 0 0.613823 1.069059 -1.009540 14 6 0 -1.798779 -2.049661 0.022127 15 1 0 -1.451176 -3.035563 0.292172 16 1 0 -2.803558 -2.054225 -0.375895 17 6 0 -2.758029 0.760266 -0.570138 18 1 0 -3.568883 0.050333 -0.660831 19 1 0 -3.051505 1.769277 -0.825192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6643274 0.9801329 0.8639994 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 351.2163214021 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000254 -0.000300 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340862500532E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054747 0.000095623 -0.000025886 2 6 -0.000049454 -0.000130850 0.000003425 3 6 0.000156601 -0.000038911 0.000301279 4 6 0.000283478 0.000012844 -0.000034442 5 6 0.000196877 -0.000058520 0.000174129 6 1 0.000024537 -0.000158981 -0.000046489 7 6 0.000008472 0.000234678 -0.000238419 8 1 -0.000062113 0.000073309 -0.000001297 9 1 -0.000110764 0.000040233 -0.000021784 10 1 0.000015855 0.000024034 -0.000017467 11 16 0.000263273 0.000251900 -0.000177363 12 8 -0.000338026 -0.000279011 0.000079754 13 8 -0.000097561 0.000058778 -0.000088395 14 6 -0.000332636 0.000087855 0.000079639 15 1 0.000039637 0.000085804 -0.000038007 16 1 0.000033545 -0.000066793 0.000009851 17 6 -0.000140854 -0.000295834 0.000102846 18 1 -0.000049234 0.000083202 -0.000007740 19 1 0.000103620 -0.000019358 -0.000053632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338026 RMS 0.000141033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441813 RMS 0.000082284 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -6.04D-06 DEPred=-5.63D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 4.4187D+00 5.2988D-02 Trust test= 1.07D+00 RLast= 1.77D-02 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00525 0.00920 0.01058 0.01232 0.01580 Eigenvalues --- 0.01644 0.02186 0.02479 0.02775 0.02868 Eigenvalues --- 0.02920 0.03153 0.04348 0.04883 0.06779 Eigenvalues --- 0.07208 0.07470 0.10179 0.10675 0.11920 Eigenvalues --- 0.12830 0.13664 0.14807 0.15956 0.16000 Eigenvalues --- 0.16005 0.16054 0.18200 0.19650 0.20672 Eigenvalues --- 0.24648 0.24887 0.26180 0.27099 0.28186 Eigenvalues --- 0.28880 0.30815 0.31031 0.31547 0.31679 Eigenvalues --- 0.31904 0.32485 0.37090 0.37224 0.37237 Eigenvalues --- 0.37368 0.38682 0.54185 0.62089 0.79155 Eigenvalues --- 0.89676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.22082926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12771 -0.08244 -0.07545 0.03018 Iteration 1 RMS(Cart)= 0.00088322 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89137 0.00003 0.00008 0.00009 0.00017 2.89155 R2 2.80689 0.00013 0.00001 -0.00013 -0.00012 2.80677 R3 2.51843 0.00025 0.00012 0.00009 0.00021 2.51864 R4 2.84920 -0.00001 0.00004 0.00015 0.00019 2.84938 R5 2.09392 -0.00002 -0.00004 -0.00005 -0.00009 2.09384 R6 2.73385 -0.00007 0.00014 -0.00015 -0.00001 2.73384 R7 2.84721 0.00001 0.00003 -0.00004 -0.00001 2.84720 R8 2.82216 0.00016 0.00010 0.00080 0.00090 2.82306 R9 2.08708 0.00008 -0.00010 0.00017 0.00007 2.08715 R10 3.55580 -0.00014 -0.00015 -0.00106 -0.00121 3.55459 R11 2.52398 0.00028 0.00015 0.00018 0.00033 2.52431 R12 2.04038 0.00011 -0.00004 0.00027 0.00023 2.04060 R13 2.53793 0.00029 -0.00022 0.00062 0.00040 2.53833 R14 2.04816 0.00004 -0.00001 0.00009 0.00008 2.04824 R15 2.75277 -0.00044 -0.00018 -0.00046 -0.00064 2.75213 R16 3.20688 -0.00002 -0.00028 0.00006 -0.00022 3.20666 R17 2.04034 0.00007 0.00001 0.00009 0.00010 2.04044 R18 2.04232 0.00002 -0.00004 -0.00005 -0.00009 2.04223 R19 2.04380 0.00005 -0.00003 0.00000 -0.00003 2.04378 R20 2.04342 0.00006 0.00000 0.00006 0.00006 2.04348 A1 1.95419 -0.00005 -0.00017 -0.00019 -0.00037 1.95383 A2 2.13671 -0.00006 -0.00003 -0.00017 -0.00021 2.13650 A3 2.19226 0.00010 0.00021 0.00036 0.00057 2.19283 A4 1.89136 0.00009 0.00010 0.00048 0.00058 1.89194 A5 1.99755 0.00000 0.00007 0.00024 0.00031 1.99786 A6 1.85297 -0.00002 -0.00019 -0.00028 -0.00047 1.85250 A7 2.00683 -0.00004 0.00001 -0.00023 -0.00022 2.00661 A8 1.90255 -0.00007 0.00000 -0.00032 -0.00032 1.90223 A9 1.80272 0.00004 -0.00004 0.00004 0.00001 1.80272 A10 1.94066 0.00005 -0.00008 -0.00014 -0.00022 1.94044 A11 1.98419 -0.00004 0.00024 -0.00026 -0.00002 1.98417 A12 1.79736 -0.00001 -0.00003 0.00018 0.00015 1.79751 A13 1.97896 -0.00003 -0.00033 -0.00048 -0.00081 1.97814 A14 1.82107 -0.00001 0.00014 0.00010 0.00024 1.82131 A15 1.92550 0.00004 0.00009 0.00074 0.00083 1.92632 A16 1.96545 0.00004 0.00011 0.00029 0.00040 1.96585 A17 2.17890 0.00004 0.00003 0.00005 0.00007 2.17898 A18 2.13875 -0.00008 -0.00014 -0.00031 -0.00045 2.13830 A19 2.08019 -0.00012 -0.00033 -0.00085 -0.00118 2.07901 A20 2.00876 0.00002 0.00003 0.00010 0.00012 2.00888 A21 2.19377 0.00010 0.00030 0.00085 0.00114 2.19491 A22 2.02776 -0.00011 -0.00001 -0.00044 -0.00045 2.02732 A23 2.07030 -0.00003 -0.00032 -0.00048 -0.00080 2.06950 A24 2.18442 0.00014 0.00030 0.00095 0.00125 2.18567 A25 1.86147 -0.00006 -0.00011 -0.00010 -0.00021 1.86126 A26 1.68793 0.00001 -0.00007 0.00007 0.00000 1.68793 A27 1.94756 0.00001 0.00010 -0.00100 -0.00090 1.94666 A28 2.04302 0.00006 0.00014 0.00006 0.00021 2.04322 A29 2.15950 -0.00006 -0.00018 -0.00045 -0.00063 2.15887 A30 2.15487 -0.00004 -0.00003 -0.00030 -0.00033 2.15454 A31 1.96879 0.00010 0.00020 0.00075 0.00095 1.96974 A32 2.15762 -0.00005 -0.00010 -0.00037 -0.00048 2.15715 A33 2.15494 -0.00008 -0.00017 -0.00056 -0.00073 2.15421 A34 1.97062 0.00012 0.00027 0.00094 0.00121 1.97183 D1 -0.94657 0.00000 0.00002 0.00005 0.00006 -0.94651 D2 3.07154 -0.00001 -0.00015 -0.00024 -0.00039 3.07115 D3 1.09499 -0.00005 -0.00003 -0.00024 -0.00027 1.09472 D4 2.18750 0.00001 0.00087 -0.00089 -0.00002 2.18748 D5 -0.07757 -0.00001 0.00070 -0.00118 -0.00048 -0.07805 D6 -2.05412 -0.00005 0.00082 -0.00118 -0.00036 -2.05447 D7 0.10799 -0.00001 0.00000 0.00019 0.00019 0.10819 D8 -3.02004 -0.00001 0.00028 -0.00188 -0.00160 -3.02164 D9 -3.02580 -0.00001 -0.00088 0.00117 0.00029 -3.02551 D10 0.12935 -0.00002 -0.00060 -0.00090 -0.00150 0.12785 D11 -3.13186 0.00001 -0.00038 0.00093 0.00055 -3.13131 D12 0.01134 -0.00003 -0.00042 -0.00012 -0.00054 0.01080 D13 0.00116 0.00001 0.00059 -0.00015 0.00044 0.00161 D14 -3.13882 -0.00002 0.00055 -0.00120 -0.00065 -3.13947 D15 -2.25872 0.00001 -0.00039 0.00212 0.00172 -2.25699 D16 0.91372 -0.00004 -0.00011 -0.00110 -0.00121 0.91251 D17 0.00120 0.00005 -0.00019 0.00267 0.00248 0.00368 D18 -3.10955 0.00000 0.00009 -0.00055 -0.00046 -3.11000 D19 2.01506 0.00003 -0.00023 0.00236 0.00213 2.01719 D20 -1.09569 -0.00002 0.00006 -0.00086 -0.00080 -1.09649 D21 -1.10680 0.00000 -0.00027 -0.00070 -0.00098 -1.10778 D22 0.92725 0.00006 -0.00025 -0.00045 -0.00070 0.92655 D23 3.06891 -0.00001 -0.00025 -0.00087 -0.00112 3.06779 D24 0.78913 0.00001 0.00001 0.00011 0.00013 0.78926 D25 -2.36566 0.00002 -0.00026 0.00214 0.00187 -2.36379 D26 3.04787 -0.00002 -0.00031 -0.00091 -0.00122 3.04666 D27 -0.10692 -0.00001 -0.00058 0.00111 0.00053 -0.10639 D28 -1.15205 0.00001 -0.00010 -0.00004 -0.00014 -1.15218 D29 1.97634 0.00002 -0.00037 0.00198 0.00161 1.97796 D30 -0.88370 0.00000 -0.00016 -0.00096 -0.00112 -0.88482 D31 2.29602 -0.00001 0.00061 -0.00176 -0.00115 2.29487 D32 3.13798 0.00003 -0.00015 -0.00006 -0.00020 3.13778 D33 0.03452 0.00003 0.00063 -0.00086 -0.00023 0.03429 D34 1.04231 0.00000 -0.00016 -0.00076 -0.00092 1.04139 D35 -2.06116 -0.00001 0.00061 -0.00156 -0.00095 -2.06211 D36 3.02929 -0.00001 -0.00005 -0.00179 -0.00184 3.02745 D37 1.02298 -0.00001 -0.00010 -0.00071 -0.00081 1.02217 D38 1.00085 -0.00005 0.00000 -0.00175 -0.00175 0.99910 D39 -1.00545 -0.00006 -0.00005 -0.00067 -0.00072 -1.00617 D40 -1.13039 -0.00004 0.00027 -0.00163 -0.00136 -1.13175 D41 -3.13669 -0.00004 0.00022 -0.00055 -0.00033 -3.13702 D42 -3.13683 0.00002 0.00014 0.00127 0.00140 -3.13543 D43 -0.00334 0.00002 -0.00035 0.00174 0.00139 -0.00195 D44 0.01961 0.00001 0.00045 -0.00101 -0.00056 0.01905 D45 -3.13008 0.00001 -0.00004 -0.00054 -0.00058 -3.13066 D46 0.00027 0.00005 0.00026 0.00158 0.00184 0.00211 D47 3.10093 0.00005 -0.00058 0.00240 0.00182 3.10274 D48 -3.10816 0.00000 0.00058 -0.00185 -0.00127 -3.10943 D49 -0.00751 0.00000 -0.00026 -0.00103 -0.00129 -0.00880 D50 0.06537 0.00000 0.00020 0.00090 0.00110 0.06647 D51 -1.87037 0.00005 0.00033 0.00126 0.00159 -1.86879 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003866 0.001800 NO RMS Displacement 0.000883 0.001200 YES Predicted change in Energy=-1.528476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751504 0.533344 0.272154 2 6 0 3.238599 0.495475 -0.086238 3 6 0 2.246052 2.943320 -0.110024 4 6 0 1.231116 1.923011 0.336007 5 6 0 3.439806 1.268529 -1.365086 6 1 0 3.987083 0.810435 -2.175453 7 6 0 2.929764 2.511152 -1.366010 8 1 0 3.009865 3.219283 -2.182671 9 1 0 1.848086 3.972375 -0.160296 10 1 0 3.687378 -0.517535 -0.076494 11 16 0 3.578328 2.820411 1.212140 12 8 0 4.680085 3.666059 0.773958 13 8 0 3.928681 1.175239 0.988289 14 6 0 0.007774 2.261545 0.752195 15 1 0 -0.353428 3.278535 0.785833 16 1 0 -0.728296 1.543422 1.084492 17 6 0 1.039602 -0.573080 0.485210 18 1 0 -0.013757 -0.568989 0.730370 19 1 0 1.456561 -1.569359 0.431122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530142 0.000000 3 C 2.489704 2.641526 0.000000 4 C 1.485280 2.499228 1.506675 0.000000 5 C 2.464025 1.507829 2.409389 2.863630 0.000000 6 H 3.326466 2.241483 3.441858 3.891094 1.079841 7 C 2.825528 2.407519 1.493898 2.475516 1.343225 8 H 3.850183 3.444776 2.226080 3.344848 2.158410 9 H 3.467459 3.745376 1.104471 2.197012 3.360933 10 H 2.230137 1.108011 3.749142 3.487069 2.216256 11 S 3.074334 2.684497 1.881006 2.661266 3.011581 12 O 4.317673 3.587536 2.688549 3.889140 3.444118 13 O 2.380122 1.446686 2.676499 2.874282 2.405427 14 C 2.501542 3.776269 2.493618 1.335808 4.153048 15 H 3.497238 4.626942 2.769878 2.133206 4.801583 16 H 2.798134 4.266739 3.497618 2.131575 4.842424 17 C 1.332806 2.510767 3.764957 2.507870 3.546279 18 H 2.131019 3.518203 4.260201 2.813413 4.437849 19 H 2.129231 2.776124 4.613070 3.500932 3.900415 6 7 8 9 10 6 H 0.000000 7 C 2.159991 0.000000 8 H 2.599530 1.083882 0.000000 9 H 4.316715 2.181500 2.450893 0.000000 10 H 2.501790 3.377836 4.342674 4.852763 0.000000 11 S 3.960160 2.676403 3.465111 2.490851 3.579714 12 O 4.163396 2.996147 3.425040 2.997812 4.383058 13 O 3.185240 2.885347 3.882954 3.670435 2.014318 14 C 5.148956 3.617614 4.306189 2.673263 4.685029 15 H 5.805236 3.999832 4.486342 2.494642 5.610871 16 H 5.779213 4.508089 5.239916 3.753273 5.009352 17 C 4.204864 4.063523 5.038010 4.661704 2.707270 18 H 5.133549 4.748304 5.655006 4.988359 3.788413 19 H 4.342948 4.695805 5.672368 5.586938 2.518046 11 12 13 14 15 11 S 0.000000 12 O 1.456363 0.000000 13 O 1.696893 2.610504 0.000000 14 C 3.643177 4.878897 4.075453 0.000000 15 H 3.981246 5.048423 4.775071 1.079754 0.000000 16 H 4.493774 5.818300 4.672499 1.080703 1.800095 17 C 4.299923 5.595247 3.414159 3.028374 4.106805 18 H 4.962177 6.322158 4.318757 2.830699 3.862887 19 H 4.937809 6.157779 3.735590 4.108271 5.186903 16 17 18 19 16 H 0.000000 17 C 2.822088 0.000000 18 H 2.257929 1.081520 0.000000 19 H 3.858742 1.081365 1.803364 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 -1.525883 0.428364 -0.186188 2 6 0 -0.401392 1.457684 -0.054446 3 6 0 0.334450 -0.960239 0.713572 4 6 0 -1.070523 -0.939841 0.169786 5 6 0 0.171391 1.361371 1.337025 6 1 0 0.276679 2.260732 1.925346 7 6 0 0.540638 0.127073 1.717052 8 1 0 1.001223 -0.123489 2.665672 9 1 0 0.656919 -1.953764 1.072428 10 1 0 -0.676109 2.481375 -0.377362 11 16 0 1.368272 -0.431303 -0.766167 12 8 0 2.733588 -0.271202 -0.285258 13 8 0 0.613552 1.068947 -1.009261 14 6 0 -1.799307 -2.049488 0.021656 15 1 0 -1.451325 -3.035219 0.292045 16 1 0 -2.804290 -2.053430 -0.375728 17 6 0 -2.758166 0.761633 -0.569309 18 1 0 -3.569181 0.051898 -0.659948 19 1 0 -3.050635 1.771434 -0.822519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645480 0.9802457 0.8640777 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 351.2268896243 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000317 -0.000051 0.000073 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) = -0.340876713257E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125770 0.000037149 -0.000050458 2 6 0.000009353 0.000014466 0.000067116 3 6 0.000149549 -0.000141203 0.000004287 4 6 -0.000015022 0.000050477 -0.000095135 5 6 -0.000157844 0.000053111 0.000067275 6 1 0.000035364 0.000006583 -0.000021922 7 6 0.000078931 0.000003462 -0.000006692 8 1 0.000005441 -0.000031684 0.000014013 9 1 -0.000095413 0.000032110 0.000030727 10 1 -0.000004966 0.000001176 -0.000011915 11 16 0.000131579 0.000110958 -0.000064000 12 8 -0.000057065 -0.000021052 0.000033135 13 8 -0.000060836 -0.000044049 -0.000024348 14 6 -0.000093199 0.000037181 0.000022505 15 1 0.000002046 0.000035992 0.000000262 16 1 0.000000079 -0.000035194 0.000021561 17 6 -0.000052586 -0.000101713 -0.000003263 18 1 -0.000032355 0.000019808 0.000026765 19 1 0.000031174 -0.000027577 -0.000009913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157844 RMS 0.000060252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121778 RMS 0.000030528 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.42D-06 DEPred=-1.53D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 9.03D-03 DXNew= 4.4187D+00 2.7093D-02 Trust test= 9.30D-01 RLast= 9.03D-03 DXMaxT set to 2.63D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00527 0.00920 0.01164 0.01254 0.01572 Eigenvalues --- 0.01651 0.02258 0.02464 0.02761 0.02824 Eigenvalues --- 0.02876 0.03178 0.04089 0.04946 0.06645 Eigenvalues --- 0.07369 0.07987 0.10150 0.10638 0.11409 Eigenvalues --- 0.12816 0.13517 0.15054 0.15965 0.15999 Eigenvalues --- 0.16008 0.16057 0.18152 0.19536 0.20485 Eigenvalues --- 0.24628 0.24925 0.26167 0.26935 0.28369 Eigenvalues --- 0.28888 0.30724 0.31062 0.31481 0.31584 Eigenvalues --- 0.31893 0.32630 0.37077 0.37224 0.37234 Eigenvalues --- 0.37260 0.38614 0.54182 0.64203 0.75086 Eigenvalues --- 0.87721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.03377427D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90182 0.15947 -0.09006 0.00129 0.02747 Iteration 1 RMS(Cart)= 0.00034926 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89155 -0.00005 -0.00005 -0.00015 -0.00020 2.89135 R2 2.80677 0.00006 0.00007 0.00009 0.00016 2.80693 R3 2.51864 0.00012 0.00010 0.00009 0.00019 2.51883 R4 2.84938 -0.00004 0.00001 -0.00005 -0.00004 2.84934 R5 2.09384 0.00000 0.00002 -0.00004 -0.00002 2.09382 R6 2.73384 -0.00004 0.00015 -0.00024 -0.00009 2.73375 R7 2.84720 0.00001 0.00001 0.00006 0.00006 2.84727 R8 2.82306 -0.00002 -0.00012 0.00007 -0.00005 2.82301 R9 2.08715 0.00006 -0.00003 0.00025 0.00022 2.08736 R10 3.55459 0.00001 0.00054 -0.00053 0.00001 3.55460 R11 2.52431 0.00011 0.00011 0.00008 0.00018 2.52449 R12 2.04060 0.00003 0.00005 0.00009 0.00014 2.04074 R13 2.53833 -0.00009 -0.00007 -0.00004 -0.00011 2.53822 R14 2.04824 -0.00003 0.00002 -0.00009 -0.00007 2.04817 R15 2.75213 -0.00007 -0.00013 -0.00003 -0.00016 2.75197 R16 3.20666 0.00003 -0.00018 0.00019 0.00001 3.20667 R17 2.04044 0.00003 0.00001 0.00008 0.00010 2.04054 R18 2.04223 0.00003 0.00001 0.00007 0.00008 2.04231 R19 2.04378 0.00004 0.00002 0.00009 0.00010 2.04388 R20 2.04348 0.00004 0.00002 0.00009 0.00011 2.04359 A1 1.95383 0.00000 -0.00007 -0.00004 -0.00012 1.95371 A2 2.13650 -0.00002 0.00001 -0.00004 -0.00004 2.13646 A3 2.19283 0.00002 0.00007 0.00009 0.00015 2.19299 A4 1.89194 -0.00001 -0.00003 -0.00006 -0.00009 1.89185 A5 1.99786 -0.00001 0.00002 0.00000 0.00002 1.99789 A6 1.85250 0.00005 0.00004 0.00012 0.00016 1.85266 A7 2.00661 0.00001 -0.00001 -0.00004 -0.00005 2.00656 A8 1.90223 -0.00003 -0.00002 -0.00007 -0.00009 1.90214 A9 1.80272 0.00000 0.00000 0.00007 0.00007 1.80280 A10 1.94044 0.00000 0.00021 -0.00006 0.00015 1.94059 A11 1.98417 -0.00006 -0.00007 -0.00060 -0.00066 1.98351 A12 1.79751 0.00006 -0.00014 0.00056 0.00042 1.79793 A13 1.97814 0.00003 0.00015 0.00002 0.00017 1.97831 A14 1.82131 -0.00002 -0.00019 0.00002 -0.00017 1.82113 A15 1.92632 -0.00001 0.00000 0.00018 0.00018 1.92650 A16 1.96585 -0.00003 0.00006 -0.00012 -0.00005 1.96580 A17 2.17898 0.00002 -0.00005 0.00010 0.00005 2.17903 A18 2.13830 0.00001 -0.00002 0.00001 0.00000 2.13829 A19 2.07901 -0.00001 -0.00006 -0.00004 -0.00010 2.07891 A20 2.00888 0.00004 0.00007 0.00008 0.00015 2.00904 A21 2.19491 -0.00003 -0.00003 -0.00004 -0.00008 2.19483 A22 2.02732 -0.00001 -0.00001 -0.00023 -0.00024 2.02708 A23 2.06950 0.00002 0.00003 0.00012 0.00015 2.06965 A24 2.18567 -0.00001 -0.00003 0.00011 0.00009 2.18575 A25 1.86126 0.00002 0.00015 -0.00021 -0.00006 1.86120 A26 1.68793 -0.00004 -0.00006 -0.00026 -0.00031 1.68761 A27 1.94666 0.00004 0.00002 0.00062 0.00063 1.94729 A28 2.04322 0.00002 0.00008 0.00018 0.00026 2.04348 A29 2.15887 0.00000 -0.00009 0.00002 -0.00007 2.15880 A30 2.15454 -0.00002 -0.00007 -0.00010 -0.00017 2.15437 A31 1.96974 0.00002 0.00016 0.00009 0.00025 1.96999 A32 2.15715 -0.00001 -0.00009 -0.00004 -0.00013 2.15702 A33 2.15421 -0.00001 -0.00010 -0.00005 -0.00015 2.15406 A34 1.97183 0.00003 0.00018 0.00009 0.00027 1.97210 D1 -0.94651 0.00000 -0.00005 -0.00001 -0.00006 -0.94657 D2 3.07115 0.00001 -0.00003 0.00010 0.00007 3.07122 D3 1.09472 -0.00002 -0.00007 -0.00006 -0.00013 1.09460 D4 2.18748 0.00001 0.00011 -0.00006 0.00004 2.18752 D5 -0.07805 0.00001 0.00013 0.00005 0.00018 -0.07787 D6 -2.05447 -0.00001 0.00009 -0.00011 -0.00002 -2.05449 D7 0.10819 0.00000 0.00017 -0.00027 -0.00010 0.10809 D8 -3.02164 0.00001 0.00056 -0.00001 0.00056 -3.02108 D9 -3.02551 -0.00001 0.00001 -0.00022 -0.00021 -3.02572 D10 0.12785 0.00001 0.00040 0.00005 0.00045 0.12830 D11 -3.13131 -0.00002 -0.00020 -0.00024 -0.00043 -3.13174 D12 0.01080 -0.00001 -0.00003 -0.00031 -0.00033 0.01047 D13 0.00161 -0.00001 -0.00002 -0.00030 -0.00031 0.00130 D14 -3.13947 0.00000 0.00015 -0.00036 -0.00021 -3.13968 D15 -2.25699 0.00001 -0.00049 0.00000 -0.00049 -2.25748 D16 0.91251 0.00003 0.00031 0.00029 0.00060 0.91311 D17 0.00368 -0.00001 -0.00049 -0.00009 -0.00058 0.00310 D18 -3.11000 0.00001 0.00031 0.00020 0.00051 -3.10950 D19 2.01719 -0.00002 -0.00051 -0.00007 -0.00058 2.01661 D20 -1.09649 0.00000 0.00029 0.00022 0.00051 -1.09598 D21 -1.10778 -0.00001 -0.00001 -0.00020 -0.00021 -1.10798 D22 0.92655 -0.00002 -0.00003 -0.00024 -0.00027 0.92628 D23 3.06779 -0.00002 -0.00005 -0.00028 -0.00034 3.06745 D24 0.78926 0.00001 -0.00032 0.00046 0.00014 0.78940 D25 -2.36379 0.00000 -0.00070 0.00020 -0.00050 -2.36428 D26 3.04666 0.00001 0.00002 -0.00008 -0.00006 3.04659 D27 -0.10639 -0.00001 -0.00037 -0.00034 -0.00071 -0.10710 D28 -1.15218 0.00001 -0.00011 0.00018 0.00007 -1.15211 D29 1.97796 -0.00001 -0.00049 -0.00008 -0.00057 1.97739 D30 -0.88482 -0.00002 0.00056 -0.00021 0.00034 -0.88448 D31 2.29487 -0.00003 0.00052 -0.00026 0.00027 2.29514 D32 3.13778 0.00004 0.00033 0.00066 0.00099 3.13877 D33 0.03429 0.00002 0.00030 0.00061 0.00091 0.03520 D34 1.04139 0.00004 0.00038 0.00042 0.00080 1.04218 D35 -2.06211 0.00003 0.00035 0.00037 0.00072 -2.06139 D36 3.02745 0.00003 0.00006 0.00026 0.00032 3.02777 D37 1.02217 -0.00001 0.00002 -0.00025 -0.00022 1.02195 D38 0.99910 0.00001 -0.00005 0.00010 0.00006 0.99916 D39 -1.00617 -0.00003 -0.00008 -0.00041 -0.00048 -1.00666 D40 -1.13175 -0.00001 -0.00010 -0.00003 -0.00013 -1.13188 D41 -3.13702 -0.00005 -0.00014 -0.00054 -0.00068 -3.13770 D42 -3.13543 -0.00001 -0.00007 -0.00030 -0.00036 -3.13579 D43 -0.00195 0.00001 -0.00024 0.00046 0.00022 -0.00173 D44 0.01905 0.00000 0.00036 0.00000 0.00036 0.01941 D45 -3.13066 0.00002 0.00019 0.00075 0.00094 -3.12972 D46 0.00211 -0.00001 -0.00051 -0.00013 -0.00064 0.00147 D47 3.10274 0.00000 -0.00047 -0.00008 -0.00056 3.10219 D48 -3.10943 0.00001 0.00035 0.00018 0.00053 -3.10890 D49 -0.00880 0.00002 0.00038 0.00023 0.00062 -0.00818 D50 0.06647 0.00001 -0.00005 0.00028 0.00023 0.06670 D51 -1.86879 0.00000 -0.00019 0.00046 0.00027 -1.86852 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.920858D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4853 -DE/DX = 0.0001 ! ! R3 R(1,17) 1.3328 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.5078 -DE/DX = 0.0 ! ! R5 R(2,10) 1.108 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4467 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5067 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4939 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1045 -DE/DX = 0.0001 ! ! R10 R(3,11) 1.881 -DE/DX = 0.0 ! ! R11 R(4,14) 1.3358 -DE/DX = 0.0001 ! ! R12 R(5,6) 1.0798 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3432 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.0839 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4564 -DE/DX = -0.0001 ! ! R16 R(11,13) 1.6969 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0798 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0815 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 111.946 -DE/DX = 0.0 ! ! A2 A(2,1,17) 122.4123 -DE/DX = 0.0 ! ! A3 A(4,1,17) 125.6402 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.4001 -DE/DX = 0.0 ! ! A5 A(1,2,10) 114.4692 -DE/DX = 0.0 ! ! A6 A(1,2,13) 106.1404 -DE/DX = 0.0 ! ! A7 A(5,2,10) 114.9702 -DE/DX = 0.0 ! ! A8 A(5,2,13) 108.9899 -DE/DX = 0.0 ! ! A9 A(10,2,13) 103.2885 -DE/DX = 0.0 ! ! A10 A(4,3,7) 111.1792 -DE/DX = 0.0 ! ! A11 A(4,3,9) 113.6847 -DE/DX = -0.0001 ! ! A12 A(4,3,11) 102.99 -DE/DX = 0.0001 ! ! A13 A(7,3,9) 113.3393 -DE/DX = 0.0 ! ! A14 A(7,3,11) 104.3533 -DE/DX = 0.0 ! ! A15 A(9,3,11) 110.3701 -DE/DX = 0.0 ! ! A16 A(1,4,3) 112.635 -DE/DX = 0.0 ! ! A17 A(1,4,14) 124.8462 -DE/DX = 0.0 ! ! A18 A(3,4,14) 122.5153 -DE/DX = 0.0 ! ! A19 A(2,5,6) 119.1185 -DE/DX = 0.0 ! ! A20 A(2,5,7) 115.1006 -DE/DX = 0.0 ! ! A21 A(6,5,7) 125.7591 -DE/DX = 0.0 ! ! A22 A(3,7,5) 116.1567 -DE/DX = 0.0 ! ! A23 A(3,7,8) 118.5737 -DE/DX = 0.0 ! ! A24 A(5,7,8) 125.2295 -DE/DX = 0.0 ! ! A25 A(3,11,12) 106.6422 -DE/DX = 0.0 ! ! A26 A(3,11,13) 96.711 -DE/DX = 0.0 ! ! A27 A(12,11,13) 111.5352 -DE/DX = 0.0 ! ! A28 A(2,13,11) 117.0681 -DE/DX = 0.0 ! ! A29 A(4,14,15) 123.6943 -DE/DX = 0.0 ! ! A30 A(4,14,16) 123.4463 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.858 -DE/DX = 0.0 ! ! A32 A(1,17,18) 123.5954 -DE/DX = 0.0 ! ! A33 A(1,17,19) 123.4271 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9775 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -54.2311 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 175.9639 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 62.723 -DE/DX = 0.0 ! ! D4 D(17,1,2,5) 125.3333 -DE/DX = 0.0 ! ! D5 D(17,1,2,10) -4.4718 -DE/DX = 0.0 ! ! D6 D(17,1,2,13) -117.7126 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 6.1987 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) -173.1271 -DE/DX = 0.0 ! ! D9 D(17,1,4,3) -173.3488 -DE/DX = 0.0 ! ! D10 D(17,1,4,14) 7.3255 -DE/DX = 0.0 ! ! D11 D(2,1,17,18) -179.4106 -DE/DX = 0.0 ! ! D12 D(2,1,17,19) 0.619 -DE/DX = 0.0 ! ! D13 D(4,1,17,18) 0.0922 -DE/DX = 0.0 ! ! D14 D(4,1,17,19) -179.8782 -DE/DX = 0.0 ! ! D15 D(1,2,5,6) -129.3163 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 52.283 -DE/DX = 0.0 ! ! D17 D(10,2,5,6) 0.2106 -DE/DX = 0.0 ! ! D18 D(10,2,5,7) -178.1901 -DE/DX = 0.0 ! ! D19 D(13,2,5,6) 115.5767 -DE/DX = 0.0 ! ! D20 D(13,2,5,7) -62.824 -DE/DX = 0.0 ! ! D21 D(1,2,13,11) -63.4709 -DE/DX = 0.0 ! ! D22 D(5,2,13,11) 53.0874 -DE/DX = 0.0 ! ! D23 D(10,2,13,11) 175.7711 -DE/DX = 0.0 ! ! D24 D(7,3,4,1) 45.2213 -DE/DX = 0.0 ! ! D25 D(7,3,4,14) -135.4349 -DE/DX = 0.0 ! ! D26 D(9,3,4,1) 174.5605 -DE/DX = 0.0 ! ! D27 D(9,3,4,14) -6.0957 -DE/DX = 0.0 ! ! D28 D(11,3,4,1) -66.0153 -DE/DX = 0.0 ! ! D29 D(11,3,4,14) 113.3285 -DE/DX = 0.0 ! ! D30 D(4,3,7,5) -50.6965 -DE/DX = 0.0 ! ! D31 D(4,3,7,8) 131.4864 -DE/DX = 0.0 ! ! D32 D(9,3,7,5) 179.7814 -DE/DX = 0.0 ! ! D33 D(9,3,7,8) 1.9644 -DE/DX = 0.0 ! ! D34 D(11,3,7,5) 59.667 -DE/DX = 0.0 ! ! D35 D(11,3,7,8) -118.15 -DE/DX = 0.0 ! ! D36 D(4,3,11,12) 173.46 -DE/DX = 0.0 ! ! D37 D(4,3,11,13) 58.5662 -DE/DX = 0.0 ! ! D38 D(7,3,11,12) 57.2444 -DE/DX = 0.0 ! ! D39 D(7,3,11,13) -57.6494 -DE/DX = 0.0 ! ! D40 D(9,3,11,12) -64.8443 -DE/DX = 0.0 ! ! D41 D(9,3,11,13) -179.7381 -DE/DX = 0.0 ! ! D42 D(1,4,14,15) -179.6467 -DE/DX = 0.0 ! ! D43 D(1,4,14,16) -0.1118 -DE/DX = 0.0 ! ! D44 D(3,4,14,15) 1.0913 -DE/DX = 0.0 ! ! D45 D(3,4,14,16) -179.3737 -DE/DX = 0.0 ! ! D46 D(2,5,7,3) 0.1211 -DE/DX = 0.0 ! ! D47 D(2,5,7,8) 177.7741 -DE/DX = 0.0 ! ! D48 D(6,5,7,3) -178.1571 -DE/DX = 0.0 ! ! D49 D(6,5,7,8) -0.5042 -DE/DX = 0.0 ! ! D50 D(3,11,13,2) 3.8086 -DE/DX = 0.0 ! ! D51 D(12,11,13,2) -107.0735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.751504 0.533344 0.272154 2 6 0 3.238599 0.495475 -0.086238 3 6 0 2.246052 2.943320 -0.110024 4 6 0 1.231116 1.923011 0.336007 5 6 0 3.439806 1.268529 -1.365086 6 1 0 3.987083 0.810435 -2.175453 7 6 0 2.929764 2.511152 -1.366010 8 1 0 3.009865 3.219283 -2.182671 9 1 0 1.848086 3.972375 -0.160296 10 1 0 3.687378 -0.517535 -0.076494 11 16 0 3.578328 2.820411 1.212140 12 8 0 4.680085 3.666059 0.773958 13 8 0 3.928681 1.175239 0.988289 14 6 0 0.007774 2.261545 0.752195 15 1 0 -0.353428 3.278535 0.785833 16 1 0 -0.728296 1.543422 1.084492 17 6 0 1.039602 -0.573080 0.485210 18 1 0 -0.013757 -0.568989 0.730370 19 1 0 1.456561 -1.569359 0.431122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530142 0.000000 3 C 2.489704 2.641526 0.000000 4 C 1.485280 2.499228 1.506675 0.000000 5 C 2.464025 1.507829 2.409389 2.863630 0.000000 6 H 3.326466 2.241483 3.441858 3.891094 1.079841 7 C 2.825528 2.407519 1.493898 2.475516 1.343225 8 H 3.850183 3.444776 2.226080 3.344848 2.158410 9 H 3.467459 3.745376 1.104471 2.197012 3.360933 10 H 2.230137 1.108011 3.749142 3.487069 2.216256 11 S 3.074334 2.684497 1.881006 2.661266 3.011581 12 O 4.317673 3.587536 2.688549 3.889140 3.444118 13 O 2.380122 1.446686 2.676499 2.874282 2.405427 14 C 2.501542 3.776269 2.493618 1.335808 4.153048 15 H 3.497238 4.626942 2.769878 2.133206 4.801583 16 H 2.798134 4.266739 3.497618 2.131575 4.842424 17 C 1.332806 2.510767 3.764957 2.507870 3.546279 18 H 2.131019 3.518203 4.260201 2.813413 4.437849 19 H 2.129231 2.776124 4.613070 3.500932 3.900415 6 7 8 9 10 6 H 0.000000 7 C 2.159991 0.000000 8 H 2.599530 1.083882 0.000000 9 H 4.316715 2.181500 2.450893 0.000000 10 H 2.501790 3.377836 4.342674 4.852763 0.000000 11 S 3.960160 2.676403 3.465111 2.490851 3.579714 12 O 4.163396 2.996147 3.425040 2.997812 4.383058 13 O 3.185240 2.885347 3.882954 3.670435 2.014318 14 C 5.148956 3.617614 4.306189 2.673263 4.685029 15 H 5.805236 3.999832 4.486342 2.494642 5.610871 16 H 5.779213 4.508089 5.239916 3.753273 5.009352 17 C 4.204864 4.063523 5.038010 4.661704 2.707270 18 H 5.133549 4.748304 5.655006 4.988359 3.788413 19 H 4.342948 4.695805 5.672368 5.586938 2.518046 11 12 13 14 15 11 S 0.000000 12 O 1.456363 0.000000 13 O 1.696893 2.610504 0.000000 14 C 3.643177 4.878897 4.075453 0.000000 15 H 3.981246 5.048423 4.775071 1.079754 0.000000 16 H 4.493774 5.818300 4.672499 1.080703 1.800095 17 C 4.299923 5.595247 3.414159 3.028374 4.106805 18 H 4.962177 6.322158 4.318757 2.830699 3.862887 19 H 4.937809 6.157779 3.735590 4.108271 5.186903 16 17 18 19 16 H 0.000000 17 C 2.822088 0.000000 18 H 2.257929 1.081520 0.000000 19 H 3.858742 1.081365 1.803364 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 -1.525883 0.428364 -0.186188 2 6 0 -0.401392 1.457684 -0.054446 3 6 0 0.334450 -0.960239 0.713572 4 6 0 -1.070523 -0.939841 0.169786 5 6 0 0.171391 1.361371 1.337025 6 1 0 0.276679 2.260732 1.925346 7 6 0 0.540638 0.127073 1.717052 8 1 0 1.001223 -0.123489 2.665672 9 1 0 0.656919 -1.953764 1.072428 10 1 0 -0.676109 2.481375 -0.377362 11 16 0 1.368272 -0.431303 -0.766167 12 8 0 2.733588 -0.271202 -0.285258 13 8 0 0.613552 1.068947 -1.009261 14 6 0 -1.799307 -2.049488 0.021656 15 1 0 -1.451325 -3.035219 0.292045 16 1 0 -2.804290 -2.053430 -0.375728 17 6 0 -2.758166 0.761633 -0.569309 18 1 0 -3.569181 0.051898 -0.659948 19 1 0 -3.050635 1.771434 -0.822519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645480 0.9802457 0.8640777 ********************************************************************** 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 -- -1.17483 -1.11395 -1.04107 -1.01050 -0.99286 Alpha occ. eigenvalues -- -0.90437 -0.86735 -0.80181 -0.78429 -0.71288 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61305 -0.60076 -0.56069 Alpha occ. eigenvalues -- -0.54966 -0.53119 -0.52525 -0.50996 -0.48436 Alpha occ. eigenvalues -- -0.47777 -0.47412 -0.45602 -0.43659 -0.41082 Alpha occ. eigenvalues -- -0.40026 -0.38627 -0.36636 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01385 0.03074 0.04610 Alpha virt. eigenvalues -- 0.05557 0.11176 0.11453 0.12663 0.13097 Alpha virt. eigenvalues -- 0.13531 0.14639 0.18444 0.18840 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20259 0.20494 0.20579 0.20895 Alpha virt. eigenvalues -- 0.21123 0.21380 0.21589 0.21768 0.22626 Alpha virt. eigenvalues -- 0.22675 0.23117 0.26572 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17483 -1.11395 -1.04107 -1.01050 -0.99286 1 1 C 1S 0.15938 -0.29684 -0.21356 -0.32523 -0.26873 2 1PX 0.07403 -0.06114 0.08520 0.13140 0.07645 3 1PY -0.00926 -0.00189 0.11443 -0.01282 -0.17310 4 1PZ 0.01954 -0.01740 -0.01830 0.07003 0.02003 5 2 C 1S 0.22280 -0.32554 0.17639 -0.07222 -0.27388 6 1PX 0.05908 -0.01469 0.15980 0.05478 0.11661 7 1PY -0.08893 0.07993 -0.00109 0.02276 -0.02585 8 1PZ 0.00380 0.00123 -0.10503 0.16047 -0.10210 9 3 C 1S 0.28232 -0.14376 -0.20807 0.25224 0.20606 10 1PX 0.01897 0.09731 0.08569 0.03611 -0.06459 11 1PY 0.08806 -0.05439 0.02952 0.08448 -0.06841 12 1PZ -0.04891 -0.01658 0.00585 0.09615 -0.06268 13 4 C 1S 0.18059 -0.25100 -0.39761 -0.10980 0.27662 14 1PX 0.06387 -0.00882 0.05193 0.14819 0.02910 15 1PY 0.04678 -0.06062 0.05820 -0.01225 -0.18084 16 1PZ 0.00786 0.00086 0.00245 0.08062 0.01140 17 5 C 1S 0.19176 -0.22651 0.03554 0.32553 -0.27049 18 1PX 0.00317 0.02633 0.00756 0.05040 0.03507 19 1PY -0.08139 0.06156 0.03499 -0.13574 0.00537 20 1PZ -0.05932 0.06790 -0.05444 0.05997 0.03369 21 6 H 1S 0.04645 -0.06480 0.01635 0.11325 -0.11179 22 7 C 1S 0.21967 -0.17908 -0.07474 0.44140 -0.09954 23 1PX -0.02099 0.05272 0.02041 -0.02669 0.01938 24 1PY 0.00468 -0.03894 0.05335 0.04910 -0.12495 25 1PZ -0.10010 0.05904 0.01428 -0.05548 -0.00805 26 8 H 1S 0.05918 -0.04571 -0.03097 0.16767 -0.03112 27 9 H 1S 0.08826 -0.03350 -0.09772 0.09604 0.10434 28 10 H 1S 0.05727 -0.10943 0.06976 -0.05330 -0.13516 29 11 S 1S 0.52265 0.27379 0.01929 -0.04695 0.11088 30 1PX 0.08342 0.28349 -0.07699 -0.04394 -0.16369 31 1PY 0.10771 0.00356 0.14181 -0.07044 0.05707 32 1PZ 0.16684 0.05732 -0.05572 0.06091 -0.00880 33 1D 0 -0.02317 -0.02166 -0.00835 0.01754 -0.00102 34 1D+1 0.01763 0.03891 0.00025 -0.01639 -0.01566 35 1D-1 -0.00384 -0.00048 0.00077 -0.00052 -0.01255 36 1D+2 0.03951 0.04550 -0.02108 -0.00593 -0.02512 37 1D-2 -0.00329 0.01215 -0.02173 0.00750 -0.01313 38 12 O 1S 0.39382 0.49882 -0.10843 -0.10949 -0.21255 39 1PX -0.22864 -0.20510 0.02725 0.02811 0.02803 40 1PY -0.01110 -0.02721 0.02794 -0.00674 0.01512 41 1PZ -0.05383 -0.07608 0.00416 0.02948 0.01722 42 13 O 1S 0.30200 -0.20363 0.59876 -0.29481 0.33296 43 1PX -0.00418 0.12763 -0.06068 0.04015 0.06321 44 1PY -0.10070 -0.02798 -0.02217 0.01407 -0.10096 45 1PZ 0.11685 -0.09050 0.11230 -0.01394 -0.01495 46 14 C 1S 0.05289 -0.11047 -0.32618 -0.15136 0.31604 47 1PX 0.02882 -0.03204 -0.06473 0.01063 0.08160 48 1PY 0.03312 -0.05997 -0.10816 -0.05669 0.05422 49 1PZ 0.00518 -0.00541 -0.01440 0.01598 0.01910 50 15 H 1S 0.01857 -0.03363 -0.11818 -0.04110 0.13782 51 16 H 1S 0.01407 -0.03970 -0.12370 -0.08232 0.10200 52 17 C 1S 0.04102 -0.13506 -0.18224 -0.35943 -0.30152 53 1PX 0.03469 -0.07588 -0.05058 -0.09907 -0.09124 54 1PY -0.00748 0.01704 0.05140 0.03613 -0.02268 55 1PZ 0.00998 -0.02309 -0.02734 -0.02410 -0.02809 56 18 H 1S 0.01166 -0.04432 -0.08571 -0.14382 -0.09399 57 19 H 1S 0.01303 -0.04658 -0.05218 -0.13502 -0.13527 6 7 8 9 10 O O O O O Eigenvalues -- -0.90437 -0.86735 -0.80181 -0.78429 -0.71288 1 1 C 1S -0.12489 -0.10451 0.13912 0.22570 -0.20159 2 1PX 0.15729 -0.24778 0.08049 0.08771 -0.09504 3 1PY -0.01062 -0.03837 -0.12931 -0.22653 -0.13880 4 1PZ 0.05345 -0.05092 0.06771 0.05679 0.02923 5 2 C 1S 0.29270 -0.28871 -0.08264 -0.18949 -0.09899 6 1PX 0.07886 0.10303 -0.06633 -0.00941 0.18840 7 1PY 0.08127 0.01617 -0.10125 -0.16883 0.10954 8 1PZ 0.05311 0.04195 0.21993 -0.08963 0.13362 9 3 C 1S -0.27672 -0.22323 -0.27495 -0.11279 0.12877 10 1PX -0.08623 0.05711 -0.04198 -0.16719 -0.20607 11 1PY -0.04257 0.05865 0.09557 0.10469 -0.14085 12 1PZ -0.00691 0.11295 -0.21459 0.10696 -0.12264 13 4 C 1S 0.11729 -0.10178 0.10454 0.23443 0.22393 14 1PX -0.14701 -0.18724 -0.07826 -0.05649 0.16066 15 1PY -0.16516 -0.12663 0.14515 0.24206 -0.06171 16 1PZ -0.02591 -0.02677 -0.09052 -0.00984 0.07141 17 5 C 1S 0.24759 0.24684 0.21662 -0.10106 0.25153 18 1PX -0.04008 0.11774 -0.02901 0.04026 -0.01292 19 1PY 0.09004 -0.10037 0.04716 -0.15617 0.19328 20 1PZ -0.07400 0.19267 0.01301 0.10996 0.00829 21 6 H 1S 0.12964 0.13152 0.12276 -0.08567 0.21840 22 7 C 1S -0.10861 0.31977 -0.17844 0.16401 -0.22786 23 1PX 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26 8 H 1S 0.84562 27 9 H 1S 0.81850 28 10 H 1S 0.85070 29 11 S 1S 1.85311 30 1PX 0.73963 31 1PY 0.81730 32 1PZ 1.03866 33 1D 0 0.04854 34 1D+1 0.09434 35 1D-1 0.02511 36 1D+2 0.08307 37 1D-2 0.11284 38 12 O 1S 1.88293 39 1PX 1.34873 40 1PY 1.68109 41 1PZ 1.74687 42 13 O 1S 1.87969 43 1PX 1.57575 44 1PY 1.55143 45 1PZ 1.56580 46 14 C 1S 1.12107 47 1PX 1.11299 48 1PY 1.07415 49 1PZ 1.07625 50 15 H 1S 0.83819 51 16 H 1S 0.83488 52 17 C 1S 1.12094 53 1PX 1.04352 54 1PY 1.14187 55 1PZ 1.01448 56 18 H 1S 0.84058 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909813 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269245 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830687 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 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H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.062006 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845618 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850696 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812597 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659627 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572674 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384466 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838192 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834878 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320808 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840582 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841008 Mulliken charges: 1 1 C -0.047486 2 C 0.161622 3 C -0.422741 4 C 0.090187 5 C -0.269245 6 H 0.169313 7 C -0.062006 8 H 0.154382 9 H 0.181503 10 H 0.149304 11 S 1.187403 12 O -0.659627 13 O -0.572674 14 C -0.384466 15 H 0.161808 16 H 0.165122 17 C -0.320808 18 H 0.159418 19 H 0.158992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047486 2 C 0.310926 3 C -0.241239 4 C 0.090187 5 C -0.099932 7 C 0.092376 11 S 1.187403 12 O -0.659627 13 O -0.572674 14 C -0.057536 17 C -0.002398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6609 Y= -1.1121 Z= 0.5414 Tot= 3.8642 N-N= 3.512268896243D+02 E-N=-6.304227655732D+02 KE=-3.450299359446D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174830 -0.999053 2 O -1.113951 -0.984317 3 O -1.041075 -0.953654 4 O -1.010498 -0.991939 5 O -0.992857 -0.952987 6 O -0.904374 -0.877207 7 O -0.867355 -0.847388 8 O -0.801809 -0.734175 9 O -0.784292 -0.744031 10 O -0.712881 -0.711316 11 O -0.646224 -0.616041 12 O -0.640474 -0.560132 13 O -0.613052 -0.600469 14 O -0.600763 -0.537683 15 O -0.560693 -0.515181 16 O -0.549657 -0.451276 17 O -0.531188 -0.498858 18 O -0.525248 -0.499837 19 O -0.509962 -0.482493 20 O -0.484361 -0.402253 21 O -0.477774 -0.417299 22 O -0.474122 -0.393980 23 O -0.456017 -0.424349 24 O -0.436586 -0.417065 25 O -0.410822 -0.334298 26 O -0.400262 -0.294347 27 O -0.386267 -0.372174 28 O -0.366364 -0.359583 29 O -0.324340 -0.278109 30 V -0.011775 -0.278050 31 V -0.002846 -0.160412 32 V 0.013848 -0.209315 33 V 0.030743 -0.194129 34 V 0.046101 -0.141482 35 V 0.055572 -0.241744 36 V 0.111762 -0.210312 37 V 0.114529 -0.160285 38 V 0.126629 -0.216835 39 V 0.130972 -0.218821 40 V 0.135310 -0.214666 41 V 0.146390 -0.230414 42 V 0.184438 -0.243453 43 V 0.188399 -0.243349 44 V 0.194557 -0.178970 45 V 0.198103 -0.200361 46 V 0.202591 -0.147167 47 V 0.204940 -0.166196 48 V 0.205786 -0.227459 49 V 0.208953 -0.166543 50 V 0.211230 -0.219373 51 V 0.213804 -0.220626 52 V 0.215890 -0.261284 53 V 0.217678 -0.247181 54 V 0.226256 -0.246347 55 V 0.226747 -0.129380 56 V 0.231166 -0.117587 57 V 0.265716 -0.035424 Total kinetic energy from orbitals=-3.450299359446D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C8H8O2S1|FD915|10-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.7515036328,0.5333442251,0.27215 44989|C,3.2385994506,0.4954753982,-0.0862380949|C,2.2460517106,2.94332 04116,-0.1100243319|C,1.2311156978,1.9230114076,0.3360072027|C,3.43980 56424,1.2685293832,-1.3650862747|H,3.9870828731,0.8104346742,-2.175452 7669|C,2.9297642129,2.5111522656,-1.3660101222|H,3.0098653377,3.219283 0787,-2.182671034|H,1.8480863691,3.9723747082,-0.1602964802|H,3.687377 9389,-0.5175352899,-0.0764942144|S,3.5783278879,2.8204106171,1.2121400 337|O,4.6800854534,3.6660586833,0.7739578013|O,3.9286810307,1.17523872 9,0.9882893423|C,0.0077735686,2.2615445312,0.7521954532|H,-0.353427694 2,3.2785354991,0.7858331318|H,-0.7282961486,1.5434215151,1.0844915999| C,1.0396022739,-0.5730802458,0.4852099208|H,-0.0137565993,-0.568988547 8,0.7303695968|H,1.4565606717,-1.5693589837,0.4311224078||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0340877|RMSD=6.117e-009|RMSF=6.025e-005|D ipole=-1.4230637,-0.5124758,-0.1532956|PG=C01 [X(C8H8O2S1)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 14:14:35 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7515036328,0.5333442251,0.2721544989 C,0,3.2385994506,0.4954753982,-0.0862380949 C,0,2.2460517106,2.9433204116,-0.1100243319 C,0,1.2311156978,1.9230114076,0.3360072027 C,0,3.4398056424,1.2685293832,-1.3650862747 H,0,3.9870828731,0.8104346742,-2.1754527669 C,0,2.9297642129,2.5111522656,-1.3660101222 H,0,3.0098653377,3.2192830787,-2.182671034 H,0,1.8480863691,3.9723747082,-0.1602964802 H,0,3.6873779389,-0.5175352899,-0.0764942144 S,0,3.5783278879,2.8204106171,1.2121400337 O,0,4.6800854534,3.6660586833,0.7739578013 O,0,3.9286810307,1.175238729,0.9882893423 C,0,0.0077735686,2.2615445312,0.7521954532 H,0,-0.3534276942,3.2785354991,0.7858331318 H,0,-0.7282961486,1.5434215151,1.0844915999 C,0,1.0396022739,-0.5730802458,0.4852099208 H,0,-0.0137565993,-0.5689885478,0.7303695968 H,0,1.4565606717,-1.5693589837,0.4311224078 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5301 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4853 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3328 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5078 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4467 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5067 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4939 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1045 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.881 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.3358 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0798 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3432 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0839 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4564 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.6969 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0815 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 111.946 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 122.4123 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 125.6402 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.4001 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 114.4692 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 106.1404 calculate D2E/DX2 analytically ! ! A7 A(5,2,10) 114.9702 calculate D2E/DX2 analytically ! ! A8 A(5,2,13) 108.9899 calculate D2E/DX2 analytically ! ! A9 A(10,2,13) 103.2885 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 111.1792 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 113.6847 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 102.99 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 113.3393 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 104.3533 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 110.3701 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 112.635 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 124.8462 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 122.5153 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 119.1185 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 115.1006 calculate D2E/DX2 analytically ! ! A21 A(6,5,7) 125.7591 calculate D2E/DX2 analytically ! ! A22 A(3,7,5) 116.1567 calculate D2E/DX2 analytically ! ! A23 A(3,7,8) 118.5737 calculate D2E/DX2 analytically ! ! A24 A(5,7,8) 125.2295 calculate D2E/DX2 analytically ! ! A25 A(3,11,12) 106.6422 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 96.711 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 111.5352 calculate D2E/DX2 analytically ! ! A28 A(2,13,11) 117.0681 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 123.6943 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 123.4463 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.858 calculate D2E/DX2 analytically ! ! A32 A(1,17,18) 123.5954 calculate D2E/DX2 analytically ! ! A33 A(1,17,19) 123.4271 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9775 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -54.2311 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 175.9639 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 62.723 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,5) 125.3333 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,10) -4.4718 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,13) -117.7126 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 6.1987 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) -173.1271 calculate D2E/DX2 analytically ! ! D9 D(17,1,4,3) -173.3488 calculate D2E/DX2 analytically ! ! D10 D(17,1,4,14) 7.3255 calculate D2E/DX2 analytically ! ! D11 D(2,1,17,18) -179.4106 calculate D2E/DX2 analytically ! ! D12 D(2,1,17,19) 0.619 calculate D2E/DX2 analytically ! ! D13 D(4,1,17,18) 0.0922 calculate D2E/DX2 analytically ! ! D14 D(4,1,17,19) -179.8782 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,6) -129.3163 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 52.283 calculate D2E/DX2 analytically ! ! D17 D(10,2,5,6) 0.2106 calculate D2E/DX2 analytically ! ! D18 D(10,2,5,7) -178.1901 calculate D2E/DX2 analytically ! ! D19 D(13,2,5,6) 115.5767 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,7) -62.824 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,11) -63.4709 calculate D2E/DX2 analytically ! ! D22 D(5,2,13,11) 53.0874 calculate D2E/DX2 analytically ! ! D23 D(10,2,13,11) 175.7711 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,1) 45.2213 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,14) -135.4349 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,1) 174.5605 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,14) -6.0957 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,1) -66.0153 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,14) 113.3285 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,5) -50.6965 calculate D2E/DX2 analytically ! ! D31 D(4,3,7,8) 131.4864 calculate D2E/DX2 analytically ! ! D32 D(9,3,7,5) 179.7814 calculate D2E/DX2 analytically ! ! D33 D(9,3,7,8) 1.9644 calculate D2E/DX2 analytically ! ! D34 D(11,3,7,5) 59.667 calculate D2E/DX2 analytically ! ! D35 D(11,3,7,8) -118.15 calculate D2E/DX2 analytically ! ! D36 D(4,3,11,12) 173.46 calculate D2E/DX2 analytically ! ! D37 D(4,3,11,13) 58.5662 calculate D2E/DX2 analytically ! ! D38 D(7,3,11,12) 57.2444 calculate D2E/DX2 analytically ! ! D39 D(7,3,11,13) -57.6494 calculate D2E/DX2 analytically ! ! D40 D(9,3,11,12) -64.8443 calculate D2E/DX2 analytically ! ! D41 D(9,3,11,13) -179.7381 calculate D2E/DX2 analytically ! ! D42 D(1,4,14,15) -179.6467 calculate D2E/DX2 analytically ! ! D43 D(1,4,14,16) -0.1118 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,15) 1.0913 calculate D2E/DX2 analytically ! ! D45 D(3,4,14,16) -179.3737 calculate D2E/DX2 analytically ! ! D46 D(2,5,7,3) 0.1211 calculate D2E/DX2 analytically ! ! D47 D(2,5,7,8) 177.7741 calculate D2E/DX2 analytically ! ! D48 D(6,5,7,3) -178.1571 calculate D2E/DX2 analytically ! ! D49 D(6,5,7,8) -0.5042 calculate D2E/DX2 analytically ! ! D50 D(3,11,13,2) 3.8086 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,2) -107.0735 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 1.751504 0.533344 0.272154 2 6 0 3.238599 0.495475 -0.086238 3 6 0 2.246052 2.943320 -0.110024 4 6 0 1.231116 1.923011 0.336007 5 6 0 3.439806 1.268529 -1.365086 6 1 0 3.987083 0.810435 -2.175453 7 6 0 2.929764 2.511152 -1.366010 8 1 0 3.009865 3.219283 -2.182671 9 1 0 1.848086 3.972375 -0.160296 10 1 0 3.687378 -0.517535 -0.076494 11 16 0 3.578328 2.820411 1.212140 12 8 0 4.680085 3.666059 0.773958 13 8 0 3.928681 1.175239 0.988289 14 6 0 0.007774 2.261545 0.752195 15 1 0 -0.353428 3.278535 0.785833 16 1 0 -0.728296 1.543422 1.084492 17 6 0 1.039602 -0.573080 0.485210 18 1 0 -0.013757 -0.568989 0.730370 19 1 0 1.456561 -1.569359 0.431122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530142 0.000000 3 C 2.489704 2.641526 0.000000 4 C 1.485280 2.499228 1.506675 0.000000 5 C 2.464025 1.507829 2.409389 2.863630 0.000000 6 H 3.326466 2.241483 3.441858 3.891094 1.079841 7 C 2.825528 2.407519 1.493898 2.475516 1.343225 8 H 3.850183 3.444776 2.226080 3.344848 2.158410 9 H 3.467459 3.745376 1.104471 2.197012 3.360933 10 H 2.230137 1.108011 3.749142 3.487069 2.216256 11 S 3.074334 2.684497 1.881006 2.661266 3.011581 12 O 4.317673 3.587536 2.688549 3.889140 3.444118 13 O 2.380122 1.446686 2.676499 2.874282 2.405427 14 C 2.501542 3.776269 2.493618 1.335808 4.153048 15 H 3.497238 4.626942 2.769878 2.133206 4.801583 16 H 2.798134 4.266739 3.497618 2.131575 4.842424 17 C 1.332806 2.510767 3.764957 2.507870 3.546279 18 H 2.131019 3.518203 4.260201 2.813413 4.437849 19 H 2.129231 2.776124 4.613070 3.500932 3.900415 6 7 8 9 10 6 H 0.000000 7 C 2.159991 0.000000 8 H 2.599530 1.083882 0.000000 9 H 4.316715 2.181500 2.450893 0.000000 10 H 2.501790 3.377836 4.342674 4.852763 0.000000 11 S 3.960160 2.676403 3.465111 2.490851 3.579714 12 O 4.163396 2.996147 3.425040 2.997812 4.383058 13 O 3.185240 2.885347 3.882954 3.670435 2.014318 14 C 5.148956 3.617614 4.306189 2.673263 4.685029 15 H 5.805236 3.999832 4.486342 2.494642 5.610871 16 H 5.779213 4.508089 5.239916 3.753273 5.009352 17 C 4.204864 4.063523 5.038010 4.661704 2.707270 18 H 5.133549 4.748304 5.655006 4.988359 3.788413 19 H 4.342948 4.695805 5.672368 5.586938 2.518046 11 12 13 14 15 11 S 0.000000 12 O 1.456363 0.000000 13 O 1.696893 2.610504 0.000000 14 C 3.643177 4.878897 4.075453 0.000000 15 H 3.981246 5.048423 4.775071 1.079754 0.000000 16 H 4.493774 5.818300 4.672499 1.080703 1.800095 17 C 4.299923 5.595247 3.414159 3.028374 4.106805 18 H 4.962177 6.322158 4.318757 2.830699 3.862887 19 H 4.937809 6.157779 3.735590 4.108271 5.186903 16 17 18 19 16 H 0.000000 17 C 2.822088 0.000000 18 H 2.257929 1.081520 0.000000 19 H 3.858742 1.081365 1.803364 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 -1.525883 0.428364 -0.186188 2 6 0 -0.401392 1.457684 -0.054446 3 6 0 0.334450 -0.960239 0.713572 4 6 0 -1.070523 -0.939841 0.169786 5 6 0 0.171391 1.361371 1.337025 6 1 0 0.276679 2.260732 1.925346 7 6 0 0.540638 0.127073 1.717052 8 1 0 1.001223 -0.123489 2.665672 9 1 0 0.656919 -1.953764 1.072428 10 1 0 -0.676109 2.481375 -0.377362 11 16 0 1.368272 -0.431303 -0.766167 12 8 0 2.733588 -0.271202 -0.285258 13 8 0 0.613552 1.068947 -1.009261 14 6 0 -1.799307 -2.049488 0.021656 15 1 0 -1.451325 -3.035219 0.292045 16 1 0 -2.804290 -2.053430 -0.375728 17 6 0 -2.758166 0.761633 -0.569309 18 1 0 -3.569181 0.051898 -0.659948 19 1 0 -3.050635 1.771434 -0.822519 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6645480 0.9802457 0.8640777 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.883500407302 0.809491492148 -0.351844094857 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.758520666576 2.754622627819 -0.102888419506 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.632018976066 -1.814587832966 1.348455391996 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.022996215434 -1.776042149234 0.320849093168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.323882425760 2.572618732110 2.526611397098 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 21 - 21 0.522847135090 4.272164324769 3.638377078613 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 1.021658253687 0.240133811899 3.244757406761 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.892036846262 -0.233360641695 5.037390338753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.241397254426 -3.692078295582 2.026595618360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -1.277661320301 4.689118332874 -0.713111209848 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S11 Shell 11 SPD 6 bf 29 - 37 2.585658475159 -0.815044841355 -1.447844928768 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O12 Shell 12 SP 6 bf 38 - 41 5.165732502170 -0.512497456103 -0.539059793175 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O13 Shell 13 SP 6 bf 42 - 45 1.159446139034 2.020017392032 -1.907227653437 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 46 - 49 -3.400197483918 -3.872970099444 0.040923505275 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -2.742607636083 -5.735732815846 0.551885922048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -5.299339675552 -3.880420610592 -0.710023616691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 -5.212177956085 1.439278380259 -1.075837435012 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -6.744774061865 0.098072976561 -1.247120736363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -5.764864831343 3.347524928202 -1.554336031227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 351.2268896243 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:\3rd Year\Computational_Transition_States\Exercise 2\endo_extra_work\endo_extra_new_minimisation_attempt1.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) = -0.340876713252E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.03D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.08D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17483 -1.11395 -1.04107 -1.01050 -0.99286 Alpha occ. eigenvalues -- -0.90437 -0.86735 -0.80181 -0.78429 -0.71288 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61305 -0.60076 -0.56069 Alpha occ. eigenvalues -- -0.54966 -0.53119 -0.52525 -0.50996 -0.48436 Alpha occ. eigenvalues -- -0.47777 -0.47412 -0.45602 -0.43659 -0.41082 Alpha occ. eigenvalues -- -0.40026 -0.38627 -0.36636 -0.32434 Alpha virt. eigenvalues -- -0.01177 -0.00285 0.01385 0.03074 0.04610 Alpha virt. eigenvalues -- 0.05557 0.11176 0.11453 0.12663 0.13097 Alpha virt. eigenvalues -- 0.13531 0.14639 0.18444 0.18840 0.19456 Alpha virt. eigenvalues -- 0.19810 0.20259 0.20494 0.20579 0.20895 Alpha virt. eigenvalues -- 0.21123 0.21380 0.21589 0.21768 0.22626 Alpha virt. eigenvalues -- 0.22675 0.23117 0.26572 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17483 -1.11395 -1.04107 -1.01050 -0.99286 1 1 C 1S 0.15938 -0.29684 -0.21356 -0.32523 -0.26873 2 1PX 0.07403 -0.06114 0.08520 0.13140 0.07645 3 1PY -0.00926 -0.00189 0.11443 -0.01282 -0.17310 4 1PZ 0.01954 -0.01740 -0.01830 0.07003 0.02003 5 2 C 1S 0.22280 -0.32554 0.17639 -0.07222 -0.27388 6 1PX 0.05908 -0.01469 0.15980 0.05478 0.11661 7 1PY -0.08893 0.07993 -0.00109 0.02276 -0.02585 8 1PZ 0.00380 0.00123 -0.10503 0.16047 -0.10210 9 3 C 1S 0.28232 -0.14376 -0.20807 0.25224 0.20606 10 1PX 0.01897 0.09731 0.08569 0.03611 -0.06459 11 1PY 0.08806 -0.05439 0.02952 0.08448 -0.06841 12 1PZ -0.04891 -0.01658 0.00585 0.09615 -0.06268 13 4 C 1S 0.18059 -0.25100 -0.39761 -0.10980 0.27662 14 1PX 0.06387 -0.00882 0.05193 0.14819 0.02910 15 1PY 0.04678 -0.06062 0.05820 -0.01225 -0.18084 16 1PZ 0.00786 0.00086 0.00245 0.08062 0.01140 17 5 C 1S 0.19176 -0.22651 0.03554 0.32553 -0.27049 18 1PX 0.00317 0.02633 0.00756 0.05040 0.03507 19 1PY -0.08139 0.06156 0.03499 -0.13574 0.00537 20 1PZ -0.05932 0.06790 -0.05444 0.05997 0.03369 21 6 H 1S 0.04645 -0.06480 0.01635 0.11325 -0.11179 22 7 C 1S 0.21967 -0.17908 -0.07474 0.44140 -0.09954 23 1PX -0.02099 0.05272 0.02041 -0.02669 0.01938 24 1PY 0.00468 -0.03894 0.05335 0.04910 -0.12495 25 1PZ -0.10010 0.05904 0.01428 -0.05548 -0.00805 26 8 H 1S 0.05918 -0.04571 -0.03097 0.16767 -0.03112 27 9 H 1S 0.08826 -0.03350 -0.09772 0.09604 0.10434 28 10 H 1S 0.05727 -0.10943 0.06976 -0.05330 -0.13516 29 11 S 1S 0.52265 0.27379 0.01929 -0.04695 0.11088 30 1PX 0.08342 0.28349 -0.07699 -0.04394 -0.16369 31 1PY 0.10771 0.00356 0.14181 -0.07044 0.05707 32 1PZ 0.16684 0.05732 -0.05572 0.06091 -0.00880 33 1D 0 -0.02317 -0.02166 -0.00835 0.01754 -0.00102 34 1D+1 0.01763 0.03891 0.00025 -0.01639 -0.01566 35 1D-1 -0.00384 -0.00048 0.00077 -0.00052 -0.01255 36 1D+2 0.03951 0.04550 -0.02108 -0.00593 -0.02512 37 1D-2 -0.00329 0.01215 -0.02173 0.00750 -0.01313 38 12 O 1S 0.39382 0.49882 -0.10843 -0.10949 -0.21255 39 1PX -0.22864 -0.20510 0.02725 0.02811 0.02803 40 1PY -0.01110 -0.02721 0.02794 -0.00674 0.01512 41 1PZ -0.05383 -0.07608 0.00416 0.02948 0.01722 42 13 O 1S 0.30200 -0.20363 0.59876 -0.29481 0.33296 43 1PX -0.00418 0.12763 -0.06068 0.04015 0.06321 44 1PY -0.10070 -0.02798 -0.02217 0.01407 -0.10096 45 1PZ 0.11685 -0.09050 0.11230 -0.01394 -0.01495 46 14 C 1S 0.05289 -0.11047 -0.32618 -0.15136 0.31604 47 1PX 0.02882 -0.03204 -0.06473 0.01063 0.08160 48 1PY 0.03312 -0.05997 -0.10816 -0.05669 0.05422 49 1PZ 0.00518 -0.00541 -0.01440 0.01598 0.01910 50 15 H 1S 0.01857 -0.03363 -0.11818 -0.04110 0.13782 51 16 H 1S 0.01407 -0.03970 -0.12370 -0.08232 0.10200 52 17 C 1S 0.04102 -0.13506 -0.18224 -0.35943 -0.30152 53 1PX 0.03469 -0.07588 -0.05058 -0.09907 -0.09124 54 1PY -0.00748 0.01704 0.05140 0.03613 -0.02268 55 1PZ 0.00998 -0.02309 -0.02734 -0.02410 -0.02809 56 18 H 1S 0.01166 -0.04432 -0.08571 -0.14382 -0.09399 57 19 H 1S 0.01303 -0.04658 -0.05218 -0.13502 -0.13527 6 7 8 9 10 O O O O O Eigenvalues -- -0.90437 -0.86735 -0.80181 -0.78429 -0.71288 1 1 C 1S -0.12489 -0.10451 0.13912 0.22570 -0.20159 2 1PX 0.15729 -0.24778 0.08049 0.08771 -0.09504 3 1PY -0.01062 -0.03837 -0.12931 -0.22653 -0.13880 4 1PZ 0.05345 -0.05092 0.06771 0.05679 0.02923 5 2 C 1S 0.29270 -0.28871 -0.08264 -0.18949 -0.09899 6 1PX 0.07886 0.10303 -0.06633 -0.00941 0.18840 7 1PY 0.08127 0.01617 -0.10125 -0.16883 0.10954 8 1PZ 0.05311 0.04195 0.21993 -0.08963 0.13362 9 3 C 1S -0.27672 -0.22323 -0.27495 -0.11279 0.12877 10 1PX -0.08623 0.05711 -0.04198 -0.16719 -0.20607 11 1PY -0.04257 0.05865 0.09557 0.10469 -0.14085 12 1PZ -0.00691 0.11295 -0.21459 0.10696 -0.12264 13 4 C 1S 0.11729 -0.10178 0.10454 0.23443 0.22393 14 1PX -0.14701 -0.18724 -0.07826 -0.05649 0.16066 15 1PY -0.16516 -0.12663 0.14515 0.24206 -0.06171 16 1PZ -0.02591 -0.02677 -0.09052 -0.00984 0.07141 17 5 C 1S 0.24759 0.24684 0.21662 -0.10106 0.25153 18 1PX -0.04008 0.11774 -0.02901 0.04026 -0.01292 19 1PY 0.09004 -0.10037 0.04716 -0.15617 0.19328 20 1PZ -0.07400 0.19267 0.01301 0.10996 0.00829 21 6 H 1S 0.12964 0.13152 0.12276 -0.08567 0.21840 22 7 C 1S -0.10861 0.31977 -0.17844 0.16401 -0.22786 23 1PX -0.03158 0.02418 -0.05200 -0.03107 -0.09227 24 1PY 0.16105 0.17492 0.23458 0.00407 0.12045 25 1PZ 0.02989 0.09918 -0.03012 0.06478 -0.08700 26 8 H 1S -0.06124 0.17658 -0.14276 0.09880 -0.19443 27 9 H 1S -0.11376 -0.09649 -0.22248 -0.11495 0.07194 28 10 H 1S 0.14701 -0.13495 -0.11596 -0.16296 -0.03240 29 11 S 1S -0.20597 -0.03155 0.33857 -0.31936 -0.13034 30 1PX 0.16881 0.03471 -0.10877 0.10102 0.00106 31 1PY -0.01822 0.13264 0.11673 0.06636 -0.01468 32 1PZ -0.03890 -0.08161 -0.07738 -0.07565 -0.00484 33 1D 0 -0.01039 -0.01009 -0.01474 -0.01359 -0.00688 34 1D+1 0.02123 0.01479 -0.00218 0.01819 -0.00640 35 1D-1 0.01631 -0.00043 -0.00560 0.00820 -0.00363 36 1D+2 0.02563 -0.01903 -0.02353 0.01428 0.00064 37 1D-2 0.01055 -0.01610 -0.02068 -0.00407 0.00958 38 12 O 1S 0.27961 0.00260 -0.28100 0.32099 0.14401 39 1PX 0.01289 0.00864 -0.08969 0.11382 0.08414 40 1PY -0.00528 0.03294 0.03142 0.02763 0.00516 41 1PZ -0.02137 -0.01558 -0.04900 0.00230 0.01449 42 13 O 1S -0.02150 0.25523 -0.15771 0.18010 0.10769 43 1PX -0.11492 0.15464 0.21105 -0.02777 0.07173 44 1PY 0.16582 -0.06522 -0.29355 0.04112 0.08618 45 1PZ 0.07871 -0.06879 -0.03701 -0.06868 -0.00407 46 14 C 1S 0.37994 0.24342 -0.05631 -0.21291 -0.22153 47 1PX 0.01237 -0.06670 -0.01644 0.02801 0.19169 48 1PY 0.01917 -0.01923 0.07825 0.16682 0.16859 49 1PZ 0.00497 -0.01472 -0.02989 0.00418 0.05548 50 15 H 1S 0.16844 0.10808 -0.07594 -0.18187 -0.15626 51 16 H 1S 0.16321 0.15444 -0.01670 -0.12138 -0.21815 52 17 C 1S -0.31353 0.27813 -0.15276 -0.18001 0.19334 53 1PX -0.02440 -0.06905 0.06578 0.11165 -0.22116 54 1PY 0.00467 -0.03308 -0.06358 -0.10630 0.00394 55 1PZ -0.00506 -0.01065 0.03686 0.04614 -0.04633 56 18 H 1S -0.12997 0.17313 -0.07916 -0.10093 0.18441 57 19 H 1S -0.13662 0.12222 -0.12092 -0.16543 0.14043 11 12 13 14 15 O O O O O Eigenvalues -- -0.64622 -0.64047 -0.61305 -0.60076 -0.56069 1 1 C 1S 0.14621 -0.03724 -0.15416 -0.07470 0.02409 2 1PX -0.08655 -0.07296 0.19173 -0.06722 -0.32713 3 1PY 0.15551 -0.23916 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0.00000 0.11284 38 12 O 1S 0.00000 0.00000 1.88293 39 1PX 0.00000 0.00000 0.00000 1.34873 40 1PY 0.00000 0.00000 0.00000 0.00000 1.68109 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.74687 42 13 O 1S 0.00000 1.87969 43 1PX 0.00000 0.00000 1.57575 44 1PY 0.00000 0.00000 0.00000 1.55143 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.56580 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.12107 47 1PX 0.00000 1.11299 48 1PY 0.00000 0.00000 1.07415 49 1PZ 0.00000 0.00000 0.00000 1.07625 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83819 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83488 52 17 C 1S 0.00000 1.12094 53 1PX 0.00000 0.00000 1.04352 54 1PY 0.00000 0.00000 0.00000 1.14187 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.01448 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84058 57 19 H 1S 0.00000 0.84101 Gross orbital populations: 1 1 1 C 1S 1.11192 2 1PX 0.97884 3 1PY 0.97445 4 1PZ 0.98228 5 2 C 1S 1.09981 6 1PX 0.84766 7 1PY 1.01802 8 1PZ 0.87288 9 3 C 1S 1.13458 10 1PX 1.06557 11 1PY 1.11644 12 1PZ 1.10615 13 4 C 1S 1.08861 14 1PX 0.92475 15 1PY 0.94869 16 1PZ 0.94777 17 5 C 1S 1.12566 18 1PX 1.05466 19 1PY 1.05698 20 1PZ 1.03195 21 6 H 1S 0.83069 22 7 C 1S 1.11029 23 1PX 0.97522 24 1PY 0.95439 25 1PZ 1.02211 26 8 H 1S 0.84562 27 9 H 1S 0.81850 28 10 H 1S 0.85070 29 11 S 1S 1.85311 30 1PX 0.73963 31 1PY 0.81730 32 1PZ 1.03866 33 1D 0 0.04854 34 1D+1 0.09434 35 1D-1 0.02511 36 1D+2 0.08307 37 1D-2 0.11284 38 12 O 1S 1.88293 39 1PX 1.34873 40 1PY 1.68109 41 1PZ 1.74687 42 13 O 1S 1.87969 43 1PX 1.57575 44 1PY 1.55143 45 1PZ 1.56580 46 14 C 1S 1.12107 47 1PX 1.11299 48 1PY 1.07415 49 1PZ 1.07625 50 15 H 1S 0.83819 51 16 H 1S 0.83488 52 17 C 1S 1.12094 53 1PX 1.04352 54 1PY 1.14187 55 1PZ 1.01448 56 18 H 1S 0.84058 57 19 H 1S 0.84101 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047486 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.422741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909813 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269245 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830687 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.062006 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845618 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818497 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850696 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812597 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659627 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.572674 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384466 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838192 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834878 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320808 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840582 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 H 0.000000 7 C 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841008 Mulliken charges: 1 1 C -0.047486 2 C 0.161622 3 C -0.422741 4 C 0.090187 5 C -0.269245 6 H 0.169313 7 C -0.062006 8 H 0.154382 9 H 0.181503 10 H 0.149304 11 S 1.187403 12 O -0.659627 13 O -0.572674 14 C -0.384466 15 H 0.161808 16 H 0.165122 17 C -0.320808 18 H 0.159418 19 H 0.158992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047486 2 C 0.310926 3 C -0.241239 4 C 0.090187 5 C -0.099932 7 C 0.092376 11 S 1.187403 12 O -0.659627 13 O -0.572674 14 C -0.057536 17 C -0.002398 APT charges: 1 1 C -0.057811 2 C 0.368089 3 C -0.587268 4 C 0.227429 5 C -0.387670 6 H 0.204275 7 C 0.005215 8 H 0.172464 9 H 0.174041 10 H 0.105479 11 S 1.476301 12 O -0.775231 13 O -0.777511 14 C -0.514641 15 H 0.210543 16 H 0.186287 17 C -0.411203 18 H 0.174690 19 H 0.206535 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.057811 2 C 0.473568 3 C -0.413226 4 C 0.227429 5 C -0.183395 7 C 0.177679 11 S 1.476301 12 O -0.775231 13 O -0.777511 14 C -0.117811 17 C -0.029978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6609 Y= -1.1121 Z= 0.5414 Tot= 3.8642 N-N= 3.512268896243D+02 E-N=-6.304227655898D+02 KE=-3.450299359324D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174830 -0.999053 2 O -1.113951 -0.984317 3 O -1.041075 -0.953654 4 O -1.010498 -0.991939 5 O -0.992857 -0.952987 6 O -0.904374 -0.877207 7 O -0.867355 -0.847388 8 O -0.801809 -0.734175 9 O -0.784292 -0.744031 10 O -0.712881 -0.711316 11 O -0.646224 -0.616041 12 O -0.640474 -0.560132 13 O -0.613052 -0.600469 14 O -0.600763 -0.537683 15 O -0.560693 -0.515181 16 O -0.549657 -0.451276 17 O -0.531188 -0.498858 18 O -0.525248 -0.499837 19 O -0.509962 -0.482493 20 O -0.484361 -0.402253 21 O -0.477774 -0.417299 22 O -0.474122 -0.393980 23 O -0.456017 -0.424349 24 O -0.436586 -0.417065 25 O -0.410822 -0.334298 26 O -0.400262 -0.294347 27 O -0.386267 -0.372174 28 O -0.366364 -0.359583 29 O -0.324340 -0.278109 30 V -0.011775 -0.278050 31 V -0.002846 -0.160412 32 V 0.013848 -0.209315 33 V 0.030743 -0.194129 34 V 0.046101 -0.141482 35 V 0.055572 -0.241744 36 V 0.111762 -0.210312 37 V 0.114529 -0.160285 38 V 0.126629 -0.216835 39 V 0.130972 -0.218821 40 V 0.135310 -0.214666 41 V 0.146390 -0.230414 42 V 0.184438 -0.243453 43 V 0.188399 -0.243349 44 V 0.194557 -0.178970 45 V 0.198103 -0.200361 46 V 0.202591 -0.147167 47 V 0.204940 -0.166196 48 V 0.205786 -0.227459 49 V 0.208953 -0.166543 50 V 0.211230 -0.219373 51 V 0.213804 -0.220626 52 V 0.215890 -0.261283 53 V 0.217678 -0.247181 54 V 0.226256 -0.246347 55 V 0.226747 -0.129380 56 V 0.231166 -0.117587 57 V 0.265716 -0.035424 Total kinetic energy from orbitals=-3.450299359324D+01 Exact polarizability: 118.099 -7.049 107.603 5.879 -8.042 57.192 Approx polarizability: 88.025 -8.795 85.190 7.782 -8.363 44.218 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 --- -3.1631 -1.8051 -0.9425 0.0632 0.1374 0.4459 Low frequencies --- 61.1803 114.6829 173.0709 Diagonal vibrational polarizability: 21.1110100 26.0093227 22.2787715 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 -- 61.1790 114.6829 173.0708 Red. masses -- 3.9436 6.6719 5.4153 Frc consts -- 0.0087 0.0517 0.0956 IR Inten -- 0.3045 3.4048 5.4670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.04 -0.02 0.00 -0.01 -0.01 -0.03 -0.10 2 6 0.01 -0.01 -0.09 0.03 -0.06 -0.05 -0.03 0.00 -0.10 3 6 -0.02 0.02 0.03 -0.02 -0.11 -0.15 0.02 0.03 -0.12 4 6 0.01 0.01 -0.05 -0.07 -0.02 -0.03 0.01 -0.02 -0.09 5 6 0.02 0.06 -0.09 0.09 -0.13 -0.07 -0.20 0.00 -0.03 6 1 0.04 0.09 -0.14 0.15 -0.15 -0.05 -0.35 -0.03 0.03 7 6 -0.03 0.07 -0.02 0.03 -0.16 -0.10 -0.13 0.01 -0.06 8 1 -0.04 0.11 0.00 0.03 -0.21 -0.12 -0.20 -0.01 -0.03 9 1 -0.05 0.03 0.10 -0.04 -0.14 -0.22 0.06 0.03 -0.13 10 1 0.03 -0.02 -0.16 0.07 -0.03 0.00 -0.06 -0.01 -0.12 11 16 0.03 -0.05 0.04 0.11 0.03 -0.02 0.10 0.08 -0.04 12 8 0.00 0.02 0.10 -0.01 0.31 0.26 0.10 -0.25 0.05 13 8 -0.02 -0.10 -0.09 -0.06 -0.10 -0.13 0.15 0.12 0.05 14 6 0.09 -0.01 -0.26 -0.22 0.05 0.19 -0.06 -0.01 0.18 15 1 0.11 -0.03 -0.34 -0.28 0.03 0.22 -0.06 0.02 0.28 16 1 0.13 -0.02 -0.36 -0.28 0.13 0.36 -0.11 -0.03 0.30 17 6 -0.10 0.06 0.30 -0.02 0.07 0.06 -0.10 -0.02 0.21 18 1 -0.13 0.08 0.45 -0.06 0.12 0.08 -0.12 -0.03 0.37 19 1 -0.13 0.07 0.38 0.03 0.10 0.09 -0.17 -0.02 0.30 4 5 6 A A A Frequencies -- 217.1525 288.5446 300.2973 Red. masses -- 6.8397 8.0221 3.0547 Frc consts -- 0.1900 0.3935 0.1623 IR Inten -- 19.8091 10.6804 2.0180 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.07 -0.18 0.08 0.10 0.04 -0.01 -0.02 2 6 0.07 -0.04 -0.06 -0.14 -0.01 0.09 0.01 0.01 -0.03 3 6 0.00 -0.02 0.06 0.03 0.04 -0.03 -0.03 -0.03 0.04 4 6 0.01 -0.01 -0.04 -0.02 0.11 0.03 0.00 -0.02 0.01 5 6 -0.18 -0.04 0.05 -0.07 0.00 0.06 0.08 0.02 -0.05 6 1 -0.36 -0.04 0.09 -0.13 -0.01 0.10 0.20 0.04 -0.10 7 6 -0.23 -0.03 0.11 0.08 0.02 -0.02 0.06 0.02 -0.03 8 1 -0.47 -0.04 0.23 0.22 0.03 -0.08 0.15 0.06 -0.07 9 1 -0.05 -0.02 0.10 -0.08 0.01 -0.03 -0.05 -0.03 0.06 10 1 0.13 -0.03 -0.10 -0.01 0.00 0.02 -0.04 0.00 -0.03 11 16 0.03 -0.13 0.05 0.20 0.03 0.06 -0.02 -0.01 0.03 12 8 0.11 0.30 -0.34 0.29 -0.11 -0.15 -0.01 0.05 -0.02 13 8 0.13 -0.05 0.05 -0.23 -0.23 0.03 0.12 0.09 0.07 14 6 -0.06 0.03 0.05 -0.12 0.19 -0.07 -0.19 0.11 -0.08 15 1 -0.13 0.03 0.12 -0.20 0.11 -0.26 -0.41 0.03 -0.10 16 1 -0.06 0.07 0.04 -0.15 0.35 0.01 -0.16 0.34 -0.16 17 6 0.03 0.10 0.08 -0.16 -0.06 -0.11 -0.04 -0.25 0.04 18 1 -0.04 0.17 0.15 -0.06 -0.16 -0.22 0.09 -0.42 0.16 19 1 0.09 0.13 0.13 -0.24 -0.10 -0.16 -0.27 -0.33 -0.01 7 8 9 A A A Frequencies -- 349.0113 362.3011 394.2674 Red. masses -- 3.9297 4.6337 2.7048 Frc consts -- 0.2820 0.3584 0.2477 IR Inten -- 8.4371 12.2310 5.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.05 -0.02 -0.13 0.01 -0.06 0.12 -0.06 2 6 0.10 0.04 0.00 -0.05 -0.07 -0.03 0.03 0.05 0.02 3 6 0.04 0.00 0.05 -0.11 -0.04 0.08 -0.08 0.01 -0.04 4 6 0.07 0.00 0.03 -0.10 -0.16 0.03 -0.06 0.11 -0.10 5 6 0.06 -0.02 0.02 0.17 0.02 -0.13 0.16 -0.03 -0.03 6 1 0.05 -0.02 0.03 0.51 0.10 -0.30 0.42 -0.02 -0.08 7 6 -0.23 -0.06 0.16 -0.05 0.00 0.00 -0.07 -0.08 0.02 8 1 -0.63 -0.12 0.34 -0.04 0.04 0.01 -0.19 -0.16 0.06 9 1 0.14 0.01 -0.04 -0.05 -0.03 0.05 -0.18 -0.04 -0.08 10 1 0.09 0.05 0.06 -0.21 -0.10 -0.01 0.09 0.08 0.08 11 16 -0.01 0.09 -0.03 0.02 0.14 0.11 0.00 -0.02 0.05 12 8 0.00 -0.08 0.00 0.12 -0.05 -0.12 0.03 0.00 -0.04 13 8 -0.12 -0.04 -0.20 0.00 0.07 -0.02 0.02 0.01 0.01 14 6 -0.04 0.08 -0.02 -0.11 -0.16 -0.02 0.12 -0.03 0.07 15 1 -0.16 0.03 -0.05 -0.14 -0.17 -0.01 0.37 0.09 0.20 16 1 -0.04 0.22 -0.03 -0.08 -0.15 -0.10 0.11 -0.33 0.13 17 6 0.09 -0.12 0.03 0.05 0.11 0.00 -0.13 -0.07 -0.02 18 1 0.18 -0.23 0.05 -0.12 0.32 -0.04 0.03 -0.26 -0.04 19 1 -0.03 -0.17 -0.01 0.29 0.19 0.01 -0.37 -0.13 0.05 10 11 12 A A A Frequencies -- 445.5031 470.2885 529.5771 Red. masses -- 3.3086 3.8439 3.1519 Frc consts -- 0.3869 0.5009 0.5208 IR Inten -- 15.1245 4.3220 20.8999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.21 0.05 -0.04 0.05 0.07 0.04 0.12 2 6 0.03 -0.02 -0.02 -0.02 0.04 0.13 0.00 0.14 -0.04 3 6 -0.04 0.03 -0.06 -0.03 0.08 -0.09 0.05 -0.09 -0.12 4 6 -0.14 0.01 0.21 0.01 -0.11 -0.17 0.03 -0.02 -0.05 5 6 0.02 0.04 -0.02 0.09 0.22 0.07 -0.05 0.02 -0.05 6 1 0.06 0.05 -0.04 0.32 0.22 0.01 -0.16 -0.07 0.12 7 6 -0.11 0.01 -0.01 -0.12 0.12 -0.05 -0.03 -0.01 -0.18 8 1 -0.28 -0.06 0.05 -0.21 0.01 -0.03 -0.05 -0.03 -0.17 9 1 0.02 0.04 -0.09 0.01 0.14 0.06 0.01 -0.08 -0.04 10 1 0.03 -0.04 -0.11 -0.05 -0.01 -0.01 -0.05 0.12 -0.04 11 16 0.06 -0.02 -0.10 0.04 -0.06 -0.08 -0.05 -0.03 0.14 12 8 0.02 0.03 0.02 -0.01 0.02 0.03 0.01 -0.02 -0.03 13 8 0.12 0.03 0.04 -0.05 -0.08 0.13 -0.06 0.05 -0.03 14 6 0.00 -0.05 -0.04 -0.08 -0.08 0.01 0.01 -0.02 0.01 15 1 0.24 -0.09 -0.48 -0.13 -0.08 0.06 0.23 -0.08 -0.51 16 1 -0.08 -0.09 0.19 -0.13 -0.04 0.13 -0.21 0.04 0.59 17 6 -0.02 -0.03 -0.04 0.07 -0.02 0.02 0.10 -0.02 0.01 18 1 -0.06 -0.01 0.22 0.18 -0.08 -0.47 0.14 -0.06 -0.02 19 1 0.08 -0.12 -0.53 -0.02 0.06 0.48 0.09 -0.04 -0.06 13 14 15 A A A Frequencies -- 559.9099 609.4878 615.2163 Red. masses -- 2.6924 2.1996 1.5961 Frc consts -- 0.4973 0.4814 0.3559 IR Inten -- 8.0335 10.3232 7.0091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.01 -0.04 -0.02 -0.01 0.03 -0.02 -0.10 2 6 -0.11 -0.07 -0.03 0.07 -0.09 0.00 0.03 -0.04 0.03 3 6 0.15 -0.02 0.01 -0.03 0.12 0.01 -0.01 0.06 -0.01 4 6 0.16 0.02 -0.03 -0.05 -0.02 -0.03 0.01 -0.02 -0.10 5 6 0.07 -0.03 -0.10 0.00 -0.02 0.07 0.03 0.03 0.06 6 1 0.32 0.04 -0.26 -0.22 0.02 0.06 0.06 0.05 0.01 7 6 -0.06 -0.02 0.07 0.09 0.03 0.12 0.02 0.02 0.05 8 1 -0.26 0.02 0.17 0.12 -0.02 0.08 0.09 -0.02 0.00 9 1 0.17 -0.01 0.02 -0.05 0.10 0.01 -0.02 0.06 0.00 10 1 -0.19 -0.08 0.00 0.01 -0.07 0.10 0.07 -0.03 0.03 11 16 -0.01 -0.04 -0.01 0.01 -0.03 0.01 -0.02 0.04 0.00 12 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 13 8 0.00 0.06 0.08 0.03 0.10 -0.14 0.00 -0.09 0.03 14 6 0.05 0.11 0.01 -0.05 -0.04 -0.01 -0.02 -0.01 0.00 15 1 0.00 0.01 -0.34 0.14 -0.09 -0.45 0.11 -0.05 -0.29 16 1 -0.10 0.37 0.36 -0.22 0.00 0.44 -0.17 0.03 0.39 17 6 -0.08 0.05 -0.03 -0.04 -0.01 -0.01 0.00 -0.01 0.01 18 1 -0.18 0.19 -0.17 0.06 -0.07 -0.40 -0.15 0.08 0.60 19 1 0.08 0.13 0.07 -0.15 0.06 0.38 0.11 -0.10 -0.49 16 17 18 A A A Frequencies -- 629.4985 699.4468 752.7155 Red. masses -- 2.7352 3.4327 4.6480 Frc consts -- 0.6386 0.9894 1.5516 IR Inten -- 59.0060 41.9042 4.2445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.09 0.03 -0.11 -0.11 0.07 0.35 2 6 0.03 -0.02 -0.04 -0.08 0.11 0.03 0.02 -0.03 -0.02 3 6 -0.04 -0.06 0.08 -0.13 -0.15 0.23 -0.06 -0.07 0.15 4 6 0.00 0.02 0.04 -0.01 0.02 0.02 0.12 -0.04 -0.34 5 6 -0.04 -0.03 -0.06 -0.06 -0.02 -0.02 -0.05 -0.03 -0.02 6 1 -0.02 -0.02 -0.07 0.27 -0.01 -0.08 -0.09 0.00 -0.06 7 6 0.00 -0.02 -0.02 -0.04 -0.02 0.01 0.00 0.01 0.05 8 1 0.12 0.09 -0.04 0.31 0.21 -0.08 0.31 0.19 -0.05 9 1 -0.02 -0.06 0.02 -0.25 -0.13 0.34 -0.19 -0.05 0.26 10 1 0.21 -0.04 -0.24 -0.10 0.14 0.12 0.05 -0.05 -0.11 11 16 -0.04 0.12 -0.02 0.08 -0.04 -0.10 0.01 0.02 -0.03 12 8 -0.05 0.01 -0.02 0.04 0.01 0.02 -0.01 0.00 0.00 13 8 0.12 -0.20 0.08 -0.09 0.09 0.00 0.08 0.03 -0.07 14 6 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 15 1 0.19 -0.02 -0.33 0.24 -0.02 -0.33 -0.10 0.07 0.41 16 1 -0.10 0.02 0.32 -0.12 -0.04 0.37 -0.03 -0.06 0.06 17 6 0.01 0.00 0.00 0.05 0.01 0.02 -0.02 0.00 -0.03 18 1 0.17 -0.13 -0.45 0.08 -0.04 0.14 -0.02 0.00 -0.01 19 1 -0.17 0.06 0.47 -0.03 -0.01 0.05 0.09 -0.07 -0.45 19 20 21 A A A Frequencies -- 819.6166 841.1200 860.2750 Red. masses -- 2.2664 3.9728 1.9131 Frc consts -- 0.8971 1.6560 0.8342 IR Inten -- 11.3447 4.9333 7.3381 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.06 -0.06 -0.07 -0.04 -0.03 0.08 -0.01 2 6 -0.08 -0.08 -0.02 0.07 -0.13 0.11 0.01 0.13 -0.01 3 6 -0.06 0.13 -0.10 -0.04 -0.13 0.01 0.09 0.03 -0.02 4 6 -0.02 0.08 0.00 0.07 0.04 0.06 0.02 -0.10 0.03 5 6 -0.11 -0.07 -0.01 -0.03 0.16 0.20 -0.08 -0.03 0.03 6 1 0.51 0.09 -0.37 0.43 0.12 0.15 0.51 0.01 -0.13 7 6 -0.06 -0.03 0.07 -0.15 0.00 -0.19 -0.04 -0.02 0.06 8 1 0.48 -0.01 -0.20 0.31 -0.09 -0.41 0.39 0.10 -0.11 9 1 -0.07 0.07 -0.23 -0.04 -0.11 0.08 0.34 0.06 -0.12 10 1 -0.14 -0.10 -0.04 0.03 -0.15 0.08 0.22 0.17 -0.02 11 16 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.01 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.08 0.01 -0.15 0.03 -0.02 -0.03 14 6 0.02 0.08 0.00 0.09 0.08 0.03 -0.01 -0.11 0.01 15 1 0.16 0.15 0.08 -0.03 0.03 -0.04 -0.30 -0.22 -0.07 16 1 0.04 -0.05 -0.02 0.10 0.27 -0.03 -0.01 0.15 -0.05 17 6 0.13 -0.04 0.04 -0.08 -0.03 -0.02 -0.06 0.06 -0.03 18 1 0.13 -0.03 -0.01 -0.23 0.17 -0.07 0.05 -0.08 0.02 19 1 0.21 -0.01 0.07 0.11 0.06 0.05 -0.27 -0.02 -0.07 22 23 24 A A A Frequencies -- 929.9578 947.6531 965.3675 Red. masses -- 1.7857 1.5815 1.5872 Frc consts -- 0.9099 0.8368 0.8715 IR Inten -- 7.6786 4.3797 1.9520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.17 -0.03 0.00 -0.05 -0.01 0.03 -0.02 -0.01 3 6 -0.07 0.07 0.00 -0.11 0.06 -0.02 0.06 -0.03 -0.01 4 6 0.02 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 5 6 0.04 -0.03 -0.02 0.05 -0.01 -0.04 0.12 0.03 -0.05 6 1 -0.09 -0.16 0.21 -0.30 -0.04 0.06 -0.49 -0.03 0.16 7 6 -0.01 -0.04 0.03 -0.04 -0.02 -0.01 -0.14 -0.01 0.06 8 1 0.16 -0.06 -0.06 0.14 -0.09 -0.12 0.64 0.18 -0.26 9 1 -0.13 0.03 -0.03 -0.25 0.02 0.04 0.26 0.00 -0.12 10 1 0.13 0.16 -0.07 -0.08 -0.05 0.02 -0.03 -0.02 0.01 11 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.02 -0.02 0.00 -0.02 0.01 0.03 -0.03 0.01 0.03 14 6 0.04 -0.01 0.02 0.12 -0.05 0.05 -0.04 0.03 -0.02 15 1 -0.13 -0.07 -0.05 -0.42 -0.24 -0.13 0.17 0.10 0.06 16 1 0.03 0.19 0.00 0.10 0.57 -0.03 -0.03 -0.21 0.01 17 6 -0.04 -0.13 0.01 0.03 0.06 0.00 -0.01 0.01 -0.01 18 1 -0.42 0.40 -0.18 0.20 -0.18 0.08 0.00 -0.01 0.01 19 1 0.55 0.12 0.12 -0.24 -0.06 -0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1027.0815 1030.2167 1041.6660 Red. masses -- 3.5283 1.3595 1.3570 Frc consts -- 2.1929 0.8501 0.8675 IR Inten -- 105.4057 34.8526 108.6984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 2 6 0.29 -0.11 -0.15 0.01 0.00 0.00 -0.02 0.01 -0.01 3 6 0.02 -0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 4 6 -0.03 0.01 0.00 0.02 -0.01 -0.05 0.00 0.00 0.01 5 6 -0.07 0.00 0.02 0.00 -0.01 0.00 0.01 0.01 0.01 6 1 0.13 0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 0.04 7 6 0.00 0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.09 0.07 -0.03 0.02 0.00 -0.01 -0.01 -0.04 0.01 9 1 -0.17 -0.07 0.10 -0.06 0.02 0.10 0.03 -0.02 -0.08 10 1 0.52 0.07 0.03 0.02 0.00 0.00 -0.06 -0.03 -0.11 11 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.18 0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.03 -0.03 -0.01 -0.06 0.02 0.15 0.02 0.00 -0.05 15 1 -0.14 -0.06 0.06 0.24 -0.08 -0.60 -0.07 0.03 0.20 16 1 -0.01 0.10 0.05 0.24 -0.09 -0.61 -0.07 0.03 0.19 17 6 -0.03 -0.07 -0.02 0.01 -0.01 -0.05 0.04 -0.02 -0.15 18 1 -0.20 0.16 -0.04 -0.06 0.04 0.20 -0.15 0.10 0.63 19 1 0.18 0.06 0.15 -0.05 0.04 0.20 -0.19 0.10 0.62 28 29 30 A A A Frequencies -- 1069.4316 1076.6528 1086.2160 Red. masses -- 1.7446 4.2806 1.6049 Frc consts -- 1.1756 2.9235 1.1157 IR Inten -- 36.1299 180.4715 53.6019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 2 6 0.03 -0.05 0.13 0.00 0.04 -0.06 0.01 0.01 -0.07 3 6 0.03 0.08 0.00 0.06 0.07 -0.02 0.06 0.05 -0.02 4 6 -0.01 0.00 0.01 0.03 -0.03 0.04 0.01 -0.02 0.03 5 6 -0.03 -0.07 -0.13 0.01 -0.03 0.03 0.02 -0.03 0.03 6 1 -0.03 -0.11 -0.05 0.17 -0.18 0.22 0.14 -0.15 0.19 7 6 -0.05 0.00 -0.09 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 8 1 -0.05 0.33 0.00 0.09 -0.20 -0.11 0.07 -0.27 -0.12 9 1 0.04 0.21 0.37 -0.23 0.21 0.65 -0.27 0.21 0.75 10 1 0.24 0.19 0.70 -0.15 -0.01 -0.05 0.00 -0.06 -0.26 11 16 -0.01 0.00 0.00 0.17 0.02 0.05 -0.06 0.01 -0.02 12 8 0.01 0.00 0.00 -0.34 -0.04 -0.11 0.12 0.01 0.04 13 8 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 14 6 0.00 0.00 -0.02 -0.04 0.01 -0.04 -0.02 0.01 -0.02 15 1 -0.02 0.01 0.06 0.10 0.08 0.10 0.05 0.05 0.08 16 1 -0.03 -0.01 0.05 -0.05 -0.19 0.05 -0.03 -0.10 0.04 17 6 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.02 0.00 18 1 -0.07 0.05 0.09 0.06 -0.05 0.02 0.05 -0.05 -0.01 19 1 0.05 0.03 0.10 -0.14 -0.02 -0.01 -0.09 -0.02 -0.02 31 32 33 A A A Frequencies -- 1115.1368 1146.6057 1192.3759 Red. masses -- 1.7672 1.1695 1.2258 Frc consts -- 1.2947 0.9059 1.0269 IR Inten -- 89.0314 1.9961 3.1922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 -0.01 -0.03 0.00 -0.01 -0.04 -0.01 2 6 0.07 -0.03 -0.04 0.07 -0.01 0.03 -0.08 -0.03 0.05 3 6 -0.11 0.10 0.12 0.06 0.02 -0.01 -0.01 0.01 -0.01 4 6 0.04 -0.02 -0.02 -0.05 0.03 -0.02 0.04 -0.02 0.02 5 6 -0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.01 6 1 0.20 -0.28 0.32 0.25 -0.29 0.39 0.00 -0.06 0.09 7 6 0.01 -0.03 -0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.11 -0.09 -0.05 -0.01 0.63 0.17 -0.03 0.12 0.04 9 1 0.72 0.24 -0.21 -0.27 -0.13 -0.13 -0.23 -0.10 -0.12 10 1 0.08 -0.05 -0.16 -0.25 -0.17 -0.24 0.85 0.11 -0.35 11 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 8 -0.05 0.03 0.04 -0.01 0.00 0.01 -0.01 0.04 -0.01 14 6 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 15 1 0.13 0.07 -0.02 -0.07 -0.04 -0.02 0.06 0.04 0.02 16 1 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 -0.05 0.01 17 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 18 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.09 0.04 19 1 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.1390 1229.9888 1262.8264 Red. masses -- 1.9593 2.0903 1.8237 Frc consts -- 1.6572 1.8632 1.7136 IR Inten -- 21.2274 8.0868 42.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 -0.02 -0.02 -0.08 -0.02 0.02 0.06 -0.01 2 6 -0.09 -0.09 0.07 0.14 0.10 0.21 0.02 -0.03 0.04 3 6 0.05 -0.02 0.01 -0.04 0.03 -0.02 0.13 0.11 0.16 4 6 -0.11 0.06 -0.04 0.04 -0.03 0.03 0.00 0.01 0.00 5 6 0.02 -0.02 0.01 -0.04 -0.05 -0.07 -0.02 0.01 -0.05 6 1 -0.08 0.03 -0.06 -0.22 0.27 -0.51 0.00 -0.02 -0.01 7 6 -0.01 -0.03 -0.02 0.01 -0.04 -0.01 -0.04 -0.02 -0.07 8 1 -0.01 0.04 0.01 0.00 -0.05 -0.02 0.02 -0.53 -0.22 9 1 0.40 0.23 0.34 -0.01 0.05 0.06 -0.41 -0.28 -0.42 10 1 0.05 -0.22 -0.57 -0.19 -0.23 -0.59 -0.06 -0.06 -0.02 11 16 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 12 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 8 0.00 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.01 14 6 0.02 -0.05 0.01 -0.01 0.02 -0.01 -0.02 -0.02 -0.01 15 1 -0.20 -0.13 -0.06 0.12 0.07 0.04 -0.22 -0.12 -0.08 16 1 0.00 0.11 -0.01 0.00 0.00 0.00 -0.04 -0.30 0.04 17 6 0.01 -0.07 0.02 -0.03 0.02 -0.01 -0.01 -0.02 0.00 18 1 -0.10 0.11 -0.04 -0.07 0.06 0.00 -0.04 0.04 -0.01 19 1 0.30 0.06 0.05 -0.20 -0.05 -0.06 0.07 0.02 0.01 37 38 39 A A A Frequencies -- 1311.2832 1313.6024 1330.6054 Red. masses -- 2.1600 2.4480 1.2080 Frc consts -- 2.1883 2.4888 1.2601 IR Inten -- 14.1566 7.0757 18.6578 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 0.08 0.17 -0.01 0.03 -0.01 0.01 2 6 -0.05 0.00 -0.08 -0.01 -0.08 0.04 -0.02 -0.01 -0.01 3 6 -0.03 0.10 0.02 -0.10 -0.04 -0.09 0.05 0.02 0.04 4 6 0.10 -0.06 0.04 0.15 -0.10 0.08 -0.07 -0.01 -0.02 5 6 0.07 -0.03 0.16 -0.04 0.01 -0.09 0.01 0.00 0.01 6 1 -0.20 0.29 -0.35 0.15 -0.25 0.31 -0.01 0.02 -0.02 7 6 -0.02 -0.13 -0.11 0.02 0.09 0.08 -0.01 -0.01 -0.02 8 1 -0.07 0.63 0.14 0.00 -0.12 0.00 0.00 -0.04 -0.02 9 1 -0.15 0.00 -0.06 -0.12 -0.03 -0.03 -0.07 -0.05 -0.06 10 1 -0.10 0.00 0.00 -0.12 -0.11 -0.05 0.07 0.03 0.03 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.05 0.00 15 1 -0.09 -0.04 -0.04 0.01 0.00 0.00 0.46 0.17 0.16 16 1 -0.02 -0.29 0.04 -0.01 -0.26 0.03 -0.01 0.57 -0.08 17 6 0.00 -0.01 0.00 0.00 -0.03 0.01 0.04 -0.01 0.01 18 1 -0.15 0.20 -0.09 -0.39 0.48 -0.18 -0.24 0.32 -0.12 19 1 -0.16 -0.05 -0.03 -0.35 -0.13 -0.07 -0.39 -0.16 -0.08 40 41 42 A A A Frequencies -- 1350.1743 1734.0525 1791.1266 Red. masses -- 1.4383 8.5845 9.7839 Frc consts -- 1.5448 15.2086 18.4934 IR Inten -- 48.5975 12.5783 9.0731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.02 0.01 0.01 0.00 -0.24 0.00 -0.07 2 6 -0.01 0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 0.01 3 6 0.01 -0.03 0.00 -0.01 0.05 -0.01 -0.05 -0.02 -0.02 4 6 -0.07 0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 0.08 5 6 0.00 0.00 0.00 -0.17 0.52 -0.21 0.00 0.01 0.00 6 1 0.00 0.01 0.00 0.05 0.22 0.22 0.00 0.01 0.01 7 6 0.00 0.00 0.01 0.15 -0.55 0.12 -0.01 -0.02 0.00 8 1 0.01 -0.04 -0.01 0.11 -0.02 0.30 0.00 0.02 0.00 9 1 0.16 0.06 0.07 0.07 0.08 0.22 0.10 0.04 0.05 10 1 0.15 0.06 0.04 0.07 0.09 0.19 -0.02 -0.03 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 14 6 0.05 0.04 0.01 0.00 0.01 0.00 -0.29 -0.43 -0.06 15 1 -0.47 -0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 0.08 16 1 0.02 -0.36 0.06 0.00 -0.01 0.00 -0.26 0.01 -0.10 17 6 0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.05 0.06 18 1 -0.22 0.34 -0.12 0.00 0.00 0.00 0.08 0.08 0.01 19 1 -0.51 -0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 0.02 43 44 45 A A A Frequencies -- 1805.3538 2706.3116 2720.3980 Red. masses -- 9.9149 1.0677 1.0707 Frc consts -- 19.0398 4.6074 4.6688 IR Inten -- 0.7766 56.4596 39.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.60 -0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.02 -0.01 0.02 -0.07 0.02 0.00 0.00 0.00 3 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.02 -0.06 0.02 4 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.05 -0.03 0.10 9 1 0.03 0.05 0.01 -0.01 0.04 -0.02 -0.28 0.85 -0.30 10 1 0.09 0.02 0.02 -0.26 0.91 -0.27 0.01 -0.05 0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 -0.16 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 15 1 0.00 -0.10 0.01 0.00 0.00 0.00 0.06 -0.21 0.05 16 1 -0.09 0.00 -0.03 0.01 0.00 0.00 0.18 0.01 0.07 17 6 -0.48 0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.21 -0.19 -0.03 -0.05 -0.03 -0.01 -0.03 -0.02 0.00 19 1 -0.09 0.26 -0.07 0.03 -0.08 0.02 0.01 -0.02 0.01 46 47 48 A A A Frequencies -- 2723.9359 2729.0823 2756.2970 Red. masses -- 1.0942 1.0932 1.0730 Frc consts -- 4.7834 4.7972 4.8030 IR Inten -- 87.0381 71.3146 107.9248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 6 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.33 -0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.06 8 1 -0.01 0.00 -0.01 0.02 -0.01 0.04 0.38 -0.22 0.80 9 1 0.03 -0.10 0.04 -0.09 0.26 -0.09 0.03 -0.10 0.03 10 1 0.02 -0.09 0.03 0.01 -0.03 0.01 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 -0.01 0.06 -0.04 0.03 0.00 0.00 0.00 15 1 0.03 -0.10 0.03 -0.16 0.59 -0.14 0.00 0.01 0.00 16 1 0.13 0.01 0.05 -0.64 -0.05 -0.25 0.02 0.00 0.01 17 6 0.03 0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 -0.55 -0.43 -0.07 -0.11 -0.08 -0.01 0.00 0.00 0.00 19 1 0.22 -0.61 0.16 0.05 -0.13 0.04 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2773.5260 2781.5281 2789.9950 Red. masses -- 1.0809 1.0554 1.0549 Frc consts -- 4.8989 4.8110 4.8381 IR Inten -- 153.4058 176.4920 145.1814 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.08 0.76 0.49 -0.01 -0.06 -0.04 0.01 0.06 0.04 7 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 -0.09 0.33 -0.01 0.01 -0.02 0.02 -0.01 0.05 9 1 0.02 -0.06 0.02 0.00 -0.01 0.00 0.01 -0.04 0.01 10 1 -0.02 0.05 -0.02 0.01 -0.02 0.01 -0.01 0.02 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.03 0.00 0.03 0.05 0.01 15 1 -0.01 0.03 -0.01 0.11 -0.32 0.09 0.21 -0.58 0.16 16 1 0.03 0.00 0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 17 6 -0.01 0.00 0.00 -0.05 0.02 -0.02 0.03 -0.01 0.01 18 1 0.06 0.05 0.01 0.45 0.39 0.05 -0.25 -0.21 -0.03 19 1 0.02 -0.07 0.02 0.17 -0.59 0.15 -0.09 0.31 -0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1084.222981841.111012088.63298 X 0.99940 0.01033 0.03316 Y -0.01007 0.99992 -0.00790 Z -0.03324 0.00757 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07989 0.04704 0.04147 Rotational constants (GHZ): 1.66455 0.98025 0.86408 Zero-point vibrational energy 353076.3 (Joules/Mol) 84.38726 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.02 165.00 249.01 312.43 415.15 (Kelvin) 432.06 502.15 521.27 567.26 640.98 676.64 761.94 805.58 876.92 885.16 905.71 1006.35 1082.99 1179.24 1210.18 1237.74 1338.00 1363.46 1388.95 1477.74 1482.25 1498.72 1538.67 1549.06 1562.82 1604.43 1649.71 1715.56 1723.85 1769.68 1816.92 1886.64 1889.98 1914.44 1942.60 2494.91 2577.03 2597.50 3893.77 3914.04 3919.13 3926.54 3965.69 3990.48 4001.99 4014.18 Zero-point correction= 0.134480 (Hartree/Particle) Thermal correction to Energy= 0.144076 Thermal correction to Enthalpy= 0.145020 Thermal correction to Gibbs Free Energy= 0.099688 Sum of electronic and zero-point Energies= 0.100392 Sum of electronic and thermal Energies= 0.109988 Sum of electronic and thermal Enthalpies= 0.110933 Sum of electronic and thermal Free Energies= 0.065601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.409 37.987 95.409 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.025 24.332 Vibration 1 0.597 1.973 4.419 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.482 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.171 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.371 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.185 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.968 1.012 0.434 Vibration 15 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.140159D-45 -45.853379 -105.581308 Total V=0 0.100656D+17 16.002840 36.847902 Vib (Bot) 0.223991D-59 -59.649770 -137.348672 Vib (Bot) 1 0.337492D+01 0.528263 1.216371 Vib (Bot) 2 0.178408D+01 0.251415 0.578905 Vib (Bot) 3 0.116324D+01 0.065668 0.151207 Vib (Bot) 4 0.911979D+00 -0.040015 -0.092139 Vib (Bot) 5 0.663276D+00 -0.178306 -0.410564 Vib (Bot) 6 0.633189D+00 -0.198467 -0.456986 Vib (Bot) 7 0.528974D+00 -0.276566 -0.636816 Vib (Bot) 8 0.505130D+00 -0.296597 -0.682939 Vib (Bot) 9 0.453959D+00 -0.342984 -0.789749 Vib (Bot) 10 0.386331D+00 -0.413041 -0.951061 Vib (Bot) 11 0.358574D+00 -0.445421 -1.025620 Vib (Bot) 12 0.302113D+00 -0.519831 -1.196955 Vib (Bot) 13 0.277609D+00 -0.556566 -1.281541 Vib (Bot) 14 0.242599D+00 -0.615112 -1.416347 Vib (Bot) 15 0.238905D+00 -0.621774 -1.431688 Vib (V=0) 0.160861D+03 2.206449 5.080538 Vib (V=0) 1 0.391175D+01 0.592372 1.363986 Vib (V=0) 2 0.235282D+01 0.371589 0.855616 Vib (V=0) 3 0.176614D+01 0.247026 0.568799 Vib (V=0) 4 0.154005D+01 0.187535 0.431815 Vib (V=0) 5 0.133062D+01 0.124055 0.285648 Vib (V=0) 6 0.130680D+01 0.116210 0.267582 Vib (V=0) 7 0.122788D+01 0.089157 0.205291 Vib (V=0) 8 0.121074D+01 0.083052 0.191235 Vib (V=0) 9 0.117534D+01 0.070162 0.161554 Vib (V=0) 10 0.113186D+01 0.053794 0.123865 Vib (V=0) 11 0.111528D+01 0.047386 0.109110 Vib (V=0) 12 0.108418D+01 0.035103 0.080829 Vib (V=0) 13 0.107190D+01 0.030153 0.069430 Vib (V=0) 14 0.105575D+01 0.023560 0.054248 Vib (V=0) 15 0.105414D+01 0.022900 0.052729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730932D+06 5.863877 13.502075 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125771 0.000037150 -0.000050457 2 6 0.000009353 0.000014465 0.000067115 3 6 0.000149548 -0.000141203 0.000004287 4 6 -0.000015021 0.000050477 -0.000095134 5 6 -0.000157844 0.000053110 0.000067276 6 1 0.000035365 0.000006584 -0.000021921 7 6 0.000078930 0.000003461 -0.000006693 8 1 0.000005441 -0.000031684 0.000014013 9 1 -0.000095413 0.000032110 0.000030727 10 1 -0.000004966 0.000001176 -0.000011915 11 16 0.000131583 0.000110957 -0.000064001 12 8 -0.000057067 -0.000021052 0.000033136 13 8 -0.000060837 -0.000044048 -0.000024348 14 6 -0.000093199 0.000037181 0.000022503 15 1 0.000002046 0.000035991 0.000000263 16 1 0.000000079 -0.000035194 0.000021560 17 6 -0.000052587 -0.000101714 -0.000003264 18 1 -0.000032356 0.000019808 0.000026765 19 1 0.000031175 -0.000027577 -0.000009912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157844 RMS 0.000060252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121778 RMS 0.000030528 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02277 0.02935 Eigenvalues --- 0.03436 0.03846 0.04407 0.04494 0.04933 Eigenvalues --- 0.05571 0.05670 0.08163 0.08478 0.08557 Eigenvalues --- 0.08653 0.09523 0.09724 0.09958 0.10556 Eigenvalues --- 0.10639 0.10683 0.13683 0.14405 0.14874 Eigenvalues --- 0.15878 0.16372 0.19901 0.25078 0.25902 Eigenvalues --- 0.26172 0.26824 0.26906 0.27140 0.27828 Eigenvalues --- 0.28049 0.28221 0.30536 0.32661 0.34455 Eigenvalues --- 0.36107 0.43417 0.48644 0.64687 0.77206 Eigenvalues --- 0.78188 Angle between quadratic step and forces= 65.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081287 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89155 -0.00005 0.00000 -0.00020 -0.00020 2.89135 R2 2.80677 0.00006 0.00000 0.00015 0.00015 2.80692 R3 2.51864 0.00012 0.00000 0.00016 0.00016 2.51880 R4 2.84938 -0.00004 0.00000 -0.00002 -0.00002 2.84936 R5 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 R6 2.73384 -0.00004 0.00000 -0.00011 -0.00011 2.73373 R7 2.84720 0.00001 0.00000 0.00008 0.00008 2.84728 R8 2.82306 -0.00002 0.00000 -0.00008 -0.00008 2.82298 R9 2.08715 0.00006 0.00000 0.00031 0.00031 2.08746 R10 3.55459 0.00001 0.00000 -0.00015 -0.00015 3.55444 R11 2.52431 0.00011 0.00000 0.00014 0.00014 2.52445 R12 2.04060 0.00003 0.00000 0.00016 0.00016 2.04077 R13 2.53833 -0.00009 0.00000 -0.00010 -0.00010 2.53823 R14 2.04824 -0.00003 0.00000 -0.00013 -0.00013 2.04811 R15 2.75213 -0.00007 0.00000 -0.00018 -0.00018 2.75194 R16 3.20666 0.00003 0.00000 0.00005 0.00005 3.20672 R17 2.04044 0.00003 0.00000 0.00008 0.00008 2.04051 R18 2.04223 0.00003 0.00000 0.00010 0.00010 2.04233 R19 2.04378 0.00004 0.00000 0.00011 0.00011 2.04388 R20 2.04348 0.00004 0.00000 0.00011 0.00011 2.04359 A1 1.95383 0.00000 0.00000 -0.00018 -0.00018 1.95365 A2 2.13650 -0.00002 0.00000 0.00006 0.00006 2.13655 A3 2.19283 0.00002 0.00000 0.00012 0.00012 2.19296 A4 1.89194 -0.00001 0.00000 -0.00029 -0.00029 1.89165 A5 1.99786 -0.00001 0.00000 0.00008 0.00008 1.99794 A6 1.85250 0.00005 0.00000 0.00006 0.00006 1.85256 A7 2.00661 0.00001 0.00000 -0.00006 -0.00006 2.00654 A8 1.90223 -0.00003 0.00000 0.00012 0.00012 1.90235 A9 1.80272 0.00000 0.00000 0.00015 0.00015 1.80287 A10 1.94044 0.00000 0.00000 0.00020 0.00020 1.94064 A11 1.98417 -0.00006 0.00000 -0.00113 -0.00113 1.98305 A12 1.79751 0.00006 0.00000 0.00087 0.00087 1.79839 A13 1.97814 0.00003 0.00000 0.00045 0.00045 1.97860 A14 1.82131 -0.00002 0.00000 -0.00052 -0.00052 1.82079 A15 1.92632 -0.00001 0.00000 0.00022 0.00022 1.92654 A16 1.96585 -0.00003 0.00000 -0.00007 -0.00007 1.96579 A17 2.17898 0.00002 0.00000 0.00000 0.00000 2.17898 A18 2.13830 0.00001 0.00000 0.00006 0.00006 2.13835 A19 2.07901 -0.00001 0.00000 0.00001 0.00001 2.07902 A20 2.00888 0.00004 0.00000 0.00021 0.00021 2.00909 A21 2.19491 -0.00003 0.00000 -0.00024 -0.00024 2.19467 A22 2.02732 -0.00001 0.00000 -0.00033 -0.00033 2.02699 A23 2.06950 0.00002 0.00000 0.00033 0.00033 2.06983 A24 2.18567 -0.00001 0.00000 0.00001 0.00001 2.18568 A25 1.86126 0.00002 0.00000 0.00005 0.00005 1.86131 A26 1.68793 -0.00004 0.00000 -0.00044 -0.00044 1.68749 A27 1.94666 0.00004 0.00000 0.00071 0.00071 1.94737 A28 2.04322 0.00002 0.00000 0.00031 0.00031 2.04353 A29 2.15887 0.00000 0.00000 -0.00004 -0.00004 2.15884 A30 2.15454 -0.00002 0.00000 -0.00029 -0.00029 2.15426 A31 1.96974 0.00002 0.00000 0.00032 0.00032 1.97007 A32 2.15715 -0.00001 0.00000 -0.00018 -0.00018 2.15696 A33 2.15421 -0.00001 0.00000 -0.00018 -0.00018 2.15403 A34 1.97183 0.00003 0.00000 0.00037 0.00037 1.97219 D1 -0.94651 0.00000 0.00000 -0.00061 -0.00061 -0.94712 D2 3.07115 0.00001 0.00000 -0.00033 -0.00033 3.07082 D3 1.09472 -0.00002 0.00000 -0.00058 -0.00058 1.09414 D4 2.18748 0.00001 0.00000 -0.00058 -0.00058 2.18690 D5 -0.07805 0.00001 0.00000 -0.00030 -0.00030 -0.07835 D6 -2.05447 -0.00001 0.00000 -0.00056 -0.00056 -2.05503 D7 0.10819 0.00000 0.00000 0.00060 0.00060 0.10879 D8 -3.02164 0.00001 0.00000 0.00129 0.00129 -3.02034 D9 -3.02551 -0.00001 0.00000 0.00057 0.00057 -3.02493 D10 0.12785 0.00001 0.00000 0.00127 0.00127 0.12912 D11 -3.13131 -0.00002 0.00000 -0.00057 -0.00057 -3.13187 D12 0.01080 -0.00001 0.00000 -0.00030 -0.00030 0.01050 D13 0.00161 -0.00001 0.00000 -0.00054 -0.00054 0.00107 D14 -3.13947 0.00000 0.00000 -0.00027 -0.00027 -3.13974 D15 -2.25699 0.00001 0.00000 -0.00012 -0.00012 -2.25712 D16 0.91251 0.00003 0.00000 0.00068 0.00068 0.91319 D17 0.00368 -0.00001 0.00000 -0.00033 -0.00033 0.00335 D18 -3.11000 0.00001 0.00000 0.00047 0.00047 -3.10953 D19 2.01719 -0.00002 0.00000 -0.00010 -0.00010 2.01709 D20 -1.09649 0.00000 0.00000 0.00070 0.00070 -1.09579 D21 -1.10778 -0.00001 0.00000 -0.00138 -0.00138 -1.10916 D22 0.92655 -0.00002 0.00000 -0.00163 -0.00163 0.92492 D23 3.06779 -0.00002 0.00000 -0.00157 -0.00157 3.06622 D24 0.78926 0.00001 0.00000 -0.00022 -0.00022 0.78904 D25 -2.36379 0.00000 0.00000 -0.00090 -0.00090 -2.36468 D26 3.04666 0.00001 0.00000 -0.00039 -0.00039 3.04627 D27 -0.10639 -0.00001 0.00000 -0.00106 -0.00106 -0.10745 D28 -1.15218 0.00001 0.00000 -0.00015 -0.00015 -1.15234 D29 1.97796 -0.00001 0.00000 -0.00083 -0.00083 1.97713 D30 -0.88482 -0.00002 0.00000 0.00023 0.00023 -0.88459 D31 2.29487 -0.00003 0.00000 0.00003 0.00003 2.29491 D32 3.13778 0.00004 0.00000 0.00123 0.00123 3.13901 D33 0.03429 0.00002 0.00000 0.00103 0.00103 0.03532 D34 1.04139 0.00004 0.00000 0.00106 0.00105 1.04244 D35 -2.06211 0.00003 0.00000 0.00086 0.00086 -2.06125 D36 3.02745 0.00003 0.00000 -0.00065 -0.00065 3.02680 D37 1.02217 -0.00001 0.00000 -0.00126 -0.00126 1.02091 D38 0.99910 0.00001 0.00000 -0.00102 -0.00102 0.99809 D39 -1.00617 -0.00003 0.00000 -0.00163 -0.00163 -1.00780 D40 -1.13175 -0.00001 0.00000 -0.00136 -0.00136 -1.13311 D41 -3.13702 -0.00005 0.00000 -0.00198 -0.00198 -3.13900 D42 -3.13543 -0.00001 0.00000 -0.00027 -0.00027 -3.13570 D43 -0.00195 0.00001 0.00000 0.00001 0.00001 -0.00194 D44 0.01905 0.00000 0.00000 0.00049 0.00049 0.01953 D45 -3.13066 0.00002 0.00000 0.00077 0.00077 -3.12989 D46 0.00211 -0.00001 0.00000 -0.00044 -0.00044 0.00167 D47 3.10274 0.00000 0.00000 -0.00022 -0.00022 3.10252 D48 -3.10943 0.00001 0.00000 0.00041 0.00041 -3.10901 D49 -0.00880 0.00002 0.00000 0.00063 0.00063 -0.00817 D50 0.06647 0.00001 0.00000 0.00181 0.00181 0.06828 D51 -1.86879 0.00000 0.00000 0.00176 0.00176 -1.86703 Item Value Threshold Converged? 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ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 10 14:14:40 2018.