Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9636. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altri ght_product_min_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26005 0.49598 0. C 0.26618 0.49598 0. C -0.60433 2.90411 0. C -1.77779 1.92822 0.00078 H -1.63335 -0.05072 -0.9032 H -2.4155 2.11044 -0.9015 H -0.98541 3.95836 0.00003 H 0.64726 -0.55827 0. S 0.7648 1.22792 1.24298 O 0.2476 2.66037 1.24265 O 2.43472 1.24335 1.24571 C 0.24631 2.6599 -1.24345 C 0.49783 3.55901 -2.18492 H -0.14238 3.68902 -3.06777 H 1.36324 4.23405 -2.14508 C 0.76468 1.22788 -1.24306 C 1.53435 0.69792 -2.1837 H 2.63128 0.73353 -2.14291 H 1.1266 0.1878 -3.0667 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(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,8) 1.121 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,7) 1.121 estimate D2E/DX2 ! ! R9 R(3,10) 1.5262 estimate D2E/DX2 ! ! R10 R(3,12) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(9,10) 1.523 estimate D2E/DX2 ! ! R13 R(9,11) 1.67 estimate D2E/DX2 ! ! R14 R(12,13) 1.3259 estimate D2E/DX2 ! ! R15 R(12,16) 1.5229 estimate D2E/DX2 ! ! R16 R(13,14) 1.0983 estimate D2E/DX2 ! ! R17 R(13,15) 1.0983 estimate D2E/DX2 ! ! R18 R(16,17) 1.3259 estimate D2E/DX2 ! ! R19 R(17,18) 1.0983 estimate D2E/DX2 ! ! R20 R(17,19) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A4 A(1,2,8) 109.8732 estimate D2E/DX2 ! ! A5 A(1,2,9) 109.0686 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0637 estimate D2E/DX2 ! ! A7 A(8,2,9) 109.8744 estimate D2E/DX2 ! ! A8 A(8,2,16) 109.8745 estimate D2E/DX2 ! ! A9 A(9,2,16) 109.0639 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.8742 estimate D2E/DX2 ! ! A11 A(4,3,10) 109.0651 estimate D2E/DX2 ! ! A12 A(4,3,12) 109.0642 estimate D2E/DX2 ! ! A13 A(7,3,10) 109.8724 estimate D2E/DX2 ! ! A14 A(7,3,12) 109.8752 estimate D2E/DX2 ! ! A15 A(10,3,12) 109.0672 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2561 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4746 estimate D2E/DX2 ! ! A19 A(2,9,10) 109.8743 estimate D2E/DX2 ! ! A20 A(2,9,11) 109.4175 estimate D2E/DX2 ! ! A21 A(10,9,11) 109.3232 estimate D2E/DX2 ! ! A22 A(3,10,9) 109.8738 estimate D2E/DX2 ! ! A23 A(3,12,13) 125.1499 estimate D2E/DX2 ! ! A24 A(3,12,16) 109.8742 estimate D2E/DX2 ! ! A25 A(13,12,16) 124.976 estimate D2E/DX2 ! ! A26 A(12,13,14) 122.7159 estimate D2E/DX2 ! ! A27 A(12,13,15) 122.718 estimate D2E/DX2 ! ! A28 A(14,13,15) 114.5661 estimate D2E/DX2 ! ! A29 A(2,16,12) 109.8738 estimate D2E/DX2 ! ! A30 A(2,16,17) 125.1501 estimate D2E/DX2 ! ! A31 A(12,16,17) 124.9761 estimate D2E/DX2 ! ! A32 A(16,17,18) 122.7159 estimate D2E/DX2 ! ! A33 A(16,17,19) 122.718 estimate D2E/DX2 ! ! A34 A(18,17,19) 114.5661 estimate D2E/DX2 ! ! D1 D(4,1,2,8) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 59.4764 estimate D2E/DX2 ! ! D3 D(4,1,2,16) -59.542 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -58.8141 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -179.3064 estimate D2E/DX2 ! ! D6 D(5,1,2,16) 61.6752 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 120.8008 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0551 estimate D2E/DX2 ! ! D11 D(1,2,9,10) -59.5342 estimate D2E/DX2 ! ! D12 D(1,2,9,11) -179.567 estimate D2E/DX2 ! ! D13 D(8,2,9,10) 179.9743 estimate D2E/DX2 ! ! D14 D(8,2,9,11) 59.9415 estimate D2E/DX2 ! ! D15 D(16,2,9,10) 59.4841 estimate D2E/DX2 ! ! D16 D(16,2,9,11) -60.5487 estimate D2E/DX2 ! ! D17 D(1,2,16,12) 59.4798 estimate D2E/DX2 ! ! D18 D(1,2,16,17) -120.5188 estimate D2E/DX2 ! ! D19 D(8,2,16,12) 179.9683 estimate D2E/DX2 ! ! D20 D(8,2,16,17) -0.0303 estimate D2E/DX2 ! ! D21 D(9,2,16,12) -59.5415 estimate D2E/DX2 ! ! D22 D(9,2,16,17) 120.4599 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.9705 estimate D2E/DX2 ! ! D24 D(7,3,4,6) 58.7519 estimate D2E/DX2 ! ! D25 D(10,3,4,1) -59.5413 estimate D2E/DX2 ! ! D26 D(10,3,4,6) 179.24 estimate D2E/DX2 ! ! D27 D(12,3,4,1) 59.4794 estimate D2E/DX2 ! ! D28 D(12,3,4,6) -61.7392 estimate D2E/DX2 ! ! D29 D(4,3,10,9) 59.4837 estimate D2E/DX2 ! ! D30 D(7,3,10,9) 179.973 estimate D2E/DX2 ! ! D31 D(12,3,10,9) -59.5352 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 120.4598 estimate D2E/DX2 ! ! D33 D(4,3,12,16) -59.5417 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -0.0307 estimate D2E/DX2 ! ! D35 D(7,3,12,16) 179.9679 estimate D2E/DX2 ! ! D36 D(10,3,12,13) -120.5208 estimate D2E/DX2 ! ! D37 D(10,3,12,16) 59.4778 estimate D2E/DX2 ! ! D38 D(2,9,10,3) 0.0447 estimate D2E/DX2 ! ! D39 D(11,9,10,3) 120.1348 estimate D2E/DX2 ! ! D40 D(3,12,13,14) -89.993 estimate D2E/DX2 ! ! D41 D(3,12,13,15) 90.0074 estimate D2E/DX2 ! ! D42 D(16,12,13,14) 90.0086 estimate D2E/DX2 ! ! D43 D(16,12,13,15) -89.991 estimate D2E/DX2 ! ! D44 D(3,12,16,2) 0.0517 estimate D2E/DX2 ! ! D45 D(3,12,16,17) -179.9497 estimate D2E/DX2 ! ! D46 D(13,12,16,2) -179.9497 estimate D2E/DX2 ! ! D47 D(13,12,16,17) 0.0489 estimate D2E/DX2 ! ! D48 D(2,16,17,18) -90.0299 estimate D2E/DX2 ! ! D49 D(2,16,17,19) 89.9706 estimate D2E/DX2 ! ! D50 D(12,16,17,18) 89.9718 estimate D2E/DX2 ! ! D51 D(12,16,17,19) -90.0278 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 -1.260054 0.495979 0.000000 2 6 0 0.266179 0.495979 0.000000 3 6 0 -0.604327 2.904110 0.000000 4 6 0 -1.777792 1.928221 0.000781 5 1 0 -1.633346 -0.050718 -0.903203 6 1 0 -2.415499 2.110443 -0.901503 7 1 0 -0.985415 3.958365 0.000032 8 1 0 0.647255 -0.558272 0.000002 9 16 0 0.764795 1.227924 1.242975 10 8 0 0.247604 2.660366 1.242648 11 8 0 2.434722 1.243347 1.245710 12 6 0 0.246312 2.659897 -1.243446 13 6 0 0.497833 3.559014 -2.184923 14 1 0 -0.142380 3.689022 -3.067767 15 1 0 1.363237 4.234047 -2.145075 16 6 0 0.764676 1.227884 -1.243064 17 6 0 1.534353 0.697918 -2.183695 18 1 0 2.631284 0.733525 -2.142906 19 1 0 1.126596 0.187801 -3.066700 --------------------------------------------------------------------- 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 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 S 2.486110 1.526220 2.495813 2.915169 3.462959 10 O 2.915781 2.495815 1.526228 2.486061 3.936067 11 O 3.970103 2.610159 3.680454 4.445691 4.779290 12 C 2.915105 2.495815 1.526232 2.486051 3.316069 13 C 4.152859 3.769580 2.533287 3.551796 4.383480 14 H 4.566828 4.446757 3.200106 3.897561 4.570993 15 H 5.045409 4.447251 3.200217 4.448325 5.374102 16 C 2.486046 1.526235 2.495819 2.915779 2.738766 17 C 3.552184 2.533292 3.769583 4.154020 3.497775 18 H 4.448706 3.200343 4.446646 5.046052 4.509875 19 H 3.898169 3.199990 4.447367 4.568803 3.514952 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 S 3.935975 3.473248 2.179287 0.000000 10 O 3.462935 2.179273 3.473258 1.522950 0.000000 11 O 5.374665 4.540965 2.827129 1.670000 2.606038 12 C 2.739354 2.179314 3.473259 2.915761 2.486094 13 C 3.497574 2.670867 4.663504 4.154002 3.552242 14 H 3.514496 3.192905 5.298514 5.046036 4.448584 15 H 4.509436 3.192750 5.299086 4.568785 3.898433 16 C 3.317994 3.473274 2.179301 2.486039 2.915156 17 C 4.386408 4.663519 2.670859 3.551788 4.152921 18 H 5.376523 5.298328 3.193300 3.897743 4.566905 19 H 4.575048 5.299300 3.192343 4.448152 5.045461 11 12 13 14 15 11 O 0.000000 12 C 3.604393 0.000000 13 C 4.569803 1.325916 0.000000 14 H 5.588280 2.130336 1.098267 0.000000 15 H 4.646481 2.130353 1.098263 1.848052 0.000000 16 C 2.997214 1.522945 2.528334 3.195231 3.195139 17 C 3.587336 2.528335 3.043065 3.541147 3.540477 18 H 3.432387 3.195000 3.540729 4.157348 3.723117 19 H 4.628418 3.195373 3.540896 3.724090 4.156620 16 17 18 19 16 C 0.000000 17 C 1.325916 0.000000 18 H 2.130336 1.098267 0.000000 19 H 2.130353 1.098263 1.848052 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 -0.203926 -1.031090 1.731833 2 6 0 -0.578748 0.270783 1.028965 3 6 0 0.573928 -1.309877 -0.623224 4 6 0 0.480938 -1.971497 0.748997 5 1 0 0.476205 -0.807955 2.593014 6 1 0 1.509384 -2.227956 1.110273 7 1 0 1.078526 -2.001876 -1.346549 8 1 0 -1.083372 0.962758 1.752284 9 16 0 -1.518983 -0.042071 -0.131822 10 8 0 -0.833192 -0.981650 -1.114807 11 8 0 -1.925508 1.375940 -0.914690 12 6 0 1.373382 -0.015677 -0.499506 13 6 0 2.497735 0.252110 -1.149254 14 1 0 3.489186 0.004125 -0.747113 15 1 0 2.513023 0.739863 -2.133147 16 6 0 0.687421 0.924732 0.482559 17 6 0 1.126596 2.131550 0.812359 18 1 0 0.834887 3.038973 0.266759 19 1 0 1.811527 2.304699 1.653234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3956283 1.1358245 0.9738577 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.385364015288 -1.948477945087 3.272690153939 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 -1.093674455632 0.511705290535 1.944462978282 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 1.084566575648 -2.475308085097 -1.177722981138 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 0.908841579816 -3.725589508801 1.415399527825 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 H5 Shell 5 S 6 bf 17 - 17 0.899896951872 -1.526813716022 4.900086700733 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 H6 Shell 6 S 6 bf 18 - 18 2.852322043238 -4.210226453517 2.098111522599 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 H7 Shell 7 S 6 bf 19 - 19 2.038119531499 -3.782998304904 -2.544608052106 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 H8 Shell 8 S 6 bf 20 - 20 -2.047275918577 1.819348547473 3.311336171870 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 S9 Shell 9 SPD 6 bf 21 - 29 -2.870461641240 -0.079503521388 -0.249107880064 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 O10 Shell 10 SP 6 bf 30 - 33 -1.574504261086 -1.855050553234 -2.106679387422 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 O11 Shell 11 SP 6 bf 34 - 37 -3.638682678215 2.600149203054 -1.728513326612 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 C12 Shell 12 SP 6 bf 38 - 41 2.595315155435 -0.029625505660 -0.943930078358 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 C13 Shell 13 SP 6 bf 42 - 45 4.720035698369 0.476418156485 -2.171775604311 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 H14 Shell 14 S 6 bf 46 - 46 6.593606492639 0.007794527263 -1.411838214260 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 H15 Shell 15 S 6 bf 47 - 47 4.748925428550 1.398137790412 -4.031063589984 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 C16 Shell 16 SP 6 bf 48 - 51 1.299037229309 1.747489747322 0.911903761235 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 C17 Shell 17 SP 6 bf 52 - 55 2.128957363395 4.028045877352 1.535136007375 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 1.577707175784 5.742826040717 0.504101213783 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 3.423289282932 4.355250549926 3.124159451559 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 353.3370269198 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.342070113981 A.U. after 54 cycles NFock= 53 Conv=0.28D-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 -- -1.23826 -1.08168 -1.05089 -1.00308 -0.96283 Alpha occ. eigenvalues -- -0.90656 -0.86451 -0.79385 -0.79148 -0.70677 Alpha occ. eigenvalues -- -0.66737 -0.63378 -0.62144 -0.59598 -0.57909 Alpha occ. eigenvalues -- -0.54622 -0.54227 -0.53371 -0.52196 -0.51739 Alpha occ. eigenvalues -- -0.49230 -0.47395 -0.45146 -0.37674 -0.37513 Alpha occ. eigenvalues -- -0.35945 -0.34412 -0.30728 -0.29121 Alpha virt. eigenvalues -- -0.08713 -0.05768 -0.01209 0.00572 0.02989 Alpha virt. eigenvalues -- 0.05548 0.08523 0.09549 0.09888 0.11408 Alpha virt. eigenvalues -- 0.11699 0.12484 0.13218 0.16133 0.17057 Alpha virt. eigenvalues -- 0.17175 0.17323 0.17864 0.18210 0.18403 Alpha virt. eigenvalues -- 0.19706 0.21766 0.22482 0.23550 0.24102 Alpha virt. eigenvalues -- 0.24888 0.25412 0.26081 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.23826 -1.08168 -1.05089 -1.00308 -0.96283 1 1 C 1S 0.18843 -0.20254 -0.00339 -0.33414 -0.00619 2 1PX -0.00426 -0.03146 0.06281 -0.06393 0.02055 3 1PY 0.06510 -0.06353 -0.07503 0.01919 0.02063 4 1PZ -0.09765 0.04432 -0.02086 0.08044 0.01902 5 2 C 1S 0.40756 -0.30066 -0.26362 -0.08023 -0.00493 6 1PX -0.01076 -0.08454 0.10881 -0.01774 0.17923 7 1PY -0.05764 -0.01789 -0.04041 0.15037 0.07799 8 1PZ -0.13518 -0.02624 0.03818 -0.09091 0.05262 9 3 C 1S 0.21313 -0.05131 0.41918 -0.21924 -0.06742 10 1PX -0.08473 -0.15034 0.02121 0.03914 -0.11295 11 1PY 0.07351 -0.00986 0.04224 0.09275 0.00357 12 1PZ 0.04902 -0.08259 0.00435 -0.11041 -0.01871 13 4 C 1S 0.14117 -0.13380 0.20787 -0.37061 -0.05593 14 1PX -0.02867 -0.01771 0.03542 0.01080 -0.01863 15 1PY 0.08507 -0.06046 0.05374 -0.10122 -0.00527 16 1PZ -0.02662 -0.02276 -0.08995 -0.00157 0.01537 17 5 H 1S 0.05711 -0.09174 0.00249 -0.13577 0.01483 18 6 H 1S 0.04072 -0.06594 0.09216 -0.14957 -0.03182 19 7 H 1S 0.04662 -0.02574 0.17765 -0.07599 -0.05243 20 8 H 1S 0.11971 -0.12556 -0.13057 -0.01253 0.00346 21 9 S 1S 0.52435 0.12681 -0.29644 0.15612 -0.26659 22 1PX 0.23625 0.02728 -0.00478 -0.01515 0.03632 23 1PY -0.02126 -0.14657 -0.15506 0.09062 -0.15134 24 1PZ 0.00596 -0.22913 -0.09099 -0.11380 -0.02632 25 1D 0 0.00937 -0.00116 -0.01522 -0.00093 -0.00593 26 1D+1 0.01269 -0.04408 -0.03153 -0.00909 -0.02186 27 1D-1 0.02814 0.03205 0.00282 0.00760 0.02276 28 1D+2 0.00412 -0.01807 0.00561 -0.01376 0.00963 29 1D-2 -0.02213 -0.03453 -0.00964 -0.00326 0.00282 30 10 O 1S 0.39428 0.62375 0.25601 0.07036 0.26350 31 1PX 0.01982 -0.04068 0.14458 -0.09524 0.03490 32 1PY 0.11955 0.08724 -0.05804 0.09064 -0.04215 33 1PZ 0.17741 0.10321 0.02219 -0.01939 -0.00378 34 11 O 1S 0.07393 0.02118 -0.17472 0.19361 -0.30104 35 1PX 0.04337 0.00498 -0.03297 0.02960 -0.03210 36 1PY -0.07327 -0.03122 0.08441 -0.07989 0.10904 37 1PZ 0.04359 -0.01362 -0.06774 0.04032 -0.07125 38 12 C 1S 0.15076 -0.24217 0.40028 0.24244 -0.12070 39 1PX -0.08610 -0.01125 0.05447 0.14444 -0.13882 40 1PY -0.01603 -0.03462 -0.07111 0.15539 0.09454 41 1PZ 0.04001 -0.04843 -0.06094 -0.05799 0.14005 42 13 C 1S 0.02657 -0.15822 0.34278 0.37533 -0.30561 43 1PX -0.02758 0.05542 -0.10005 -0.06579 0.02169 44 1PY -0.00538 0.00805 -0.04412 0.01156 0.04165 45 1PZ 0.01469 -0.04411 0.05274 0.04482 0.00192 46 14 H 1S 0.00641 -0.05782 0.12713 0.14730 -0.13179 47 15 H 1S 0.00729 -0.05180 0.12271 0.15058 -0.12756 48 16 C 1S 0.22417 -0.34000 0.02737 0.24713 0.40955 49 1PX -0.08388 0.01024 0.11806 0.08068 0.04982 50 1PY -0.07730 0.02163 -0.04859 0.10394 0.16421 51 1PZ -0.00542 -0.02259 -0.07877 -0.04716 0.08283 52 17 C 1S 0.05343 -0.17618 -0.00140 0.23794 0.43221 53 1PX -0.02669 0.03588 0.02706 -0.01987 -0.05057 54 1PY -0.04651 0.09880 -0.01087 -0.08670 -0.13792 55 1PZ -0.01015 0.02031 -0.01721 -0.04201 -0.02465 56 18 H 1S 0.01526 -0.05315 -0.00332 0.08645 0.15224 57 19 H 1S 0.01305 -0.05763 0.00129 0.08146 0.16223 6 7 8 9 10 O O O O O Eigenvalues -- -0.90656 -0.86451 -0.79385 -0.79148 -0.70677 1 1 C 1S -0.22410 0.39489 0.19999 -0.00870 -0.26203 2 1PX 0.04380 0.14684 0.01087 0.08206 0.05973 3 1PY -0.10012 -0.11903 0.16405 -0.07789 -0.08287 4 1PZ -0.01204 0.01587 0.10340 -0.02322 -0.10244 5 2 C 1S -0.21267 -0.17541 0.14939 -0.17651 0.09579 6 1PX 0.03158 0.07700 0.20064 0.17299 0.16601 7 1PY 0.11162 -0.10648 0.01722 -0.06250 0.26867 8 1PZ -0.10272 0.12209 0.20583 -0.15768 -0.12093 9 3 C 1S 0.32765 -0.25379 -0.02311 -0.20516 -0.08568 10 1PX 0.05350 -0.01963 -0.08771 0.10168 -0.11297 11 1PY -0.04533 -0.06857 0.13438 0.19597 -0.17393 12 1PZ 0.03145 0.12269 -0.16576 0.15410 0.12916 13 4 C 1S 0.15517 0.32529 -0.27379 0.01518 0.26644 14 1PX 0.07606 -0.00499 -0.07152 0.02169 0.11557 15 1PY -0.00706 0.04712 0.04011 0.03802 -0.08457 16 1PZ -0.13936 0.21378 0.07136 0.11176 -0.05666 17 5 H 1S -0.10131 0.22635 0.15866 0.00184 -0.16267 18 6 H 1S 0.08275 0.18134 -0.15579 0.03087 0.19249 19 7 H 1S 0.15811 -0.13420 -0.01953 -0.19613 -0.05601 20 8 H 1S -0.09157 -0.07862 0.09605 -0.19800 0.04695 21 9 S 1S 0.05312 0.00537 -0.32447 0.05499 -0.12575 22 1PX -0.08111 -0.10113 -0.04319 0.03505 0.03568 23 1PY 0.21142 -0.00788 0.10623 -0.08164 0.05482 24 1PZ -0.13542 -0.19839 -0.04947 -0.14843 -0.01076 25 1D 0 -0.02478 -0.00271 -0.00959 -0.00763 -0.01531 26 1D+1 -0.00153 -0.02385 0.00149 -0.02304 0.00800 27 1D-1 -0.03828 -0.00718 -0.02922 0.01512 0.01473 28 1D+2 -0.01767 -0.02993 -0.00096 0.00345 0.00118 29 1D-2 -0.00726 -0.02569 -0.00101 -0.00733 0.01851 30 10 O 1S -0.12139 0.11716 0.23609 -0.12250 0.10103 31 1PX 0.10732 -0.19914 0.19835 -0.22433 -0.00707 32 1PY -0.01419 0.05793 -0.11163 0.19811 -0.08691 33 1PZ -0.02190 -0.01319 -0.15642 0.05997 -0.04105 34 11 O 1S 0.54220 0.34982 0.43956 -0.12146 0.02751 35 1PX 0.03865 0.00292 -0.01348 0.00961 0.00786 36 1PY -0.12058 -0.06702 0.03745 -0.02329 0.03326 37 1PZ 0.06667 0.00535 -0.01779 -0.02738 -0.00345 38 12 C 1S 0.01795 -0.10543 0.10192 0.29599 -0.22709 39 1PX -0.17845 0.14431 -0.06866 -0.13479 0.00029 40 1PY -0.10153 0.10079 0.02621 0.10364 0.12407 41 1PZ 0.07833 0.00816 0.01987 0.17870 0.10549 42 13 C 1S -0.30868 0.14747 -0.03856 -0.19015 0.15408 43 1PX -0.03098 0.05801 -0.05067 -0.15021 0.24916 44 1PY -0.01994 0.03209 0.00216 0.01058 0.09214 45 1PZ 0.01142 -0.00345 0.01632 0.11910 -0.09663 46 14 H 1S -0.14981 0.09136 -0.04128 -0.14379 0.18176 47 15 H 1S -0.14840 0.07655 -0.02592 -0.14727 0.15507 48 16 C 1S 0.11275 -0.01011 0.09179 0.18468 0.21998 49 1PX 0.03858 0.11018 -0.07197 0.06835 -0.18210 50 1PY 0.06217 0.12008 -0.17950 -0.24935 -0.07235 51 1PZ -0.02333 0.04939 0.01210 -0.17245 0.06900 52 17 C 1S 0.14977 0.18832 -0.24553 -0.27298 -0.25074 53 1PX -0.01095 0.02087 -0.02491 0.01538 -0.12624 54 1PY -0.03093 -0.00798 -0.06151 -0.09441 -0.18188 55 1PZ -0.01771 0.00483 0.00267 -0.06413 -0.03021 56 18 H 1S 0.06089 0.07859 -0.13653 -0.15302 -0.17702 57 19 H 1S 0.05563 0.09514 -0.12772 -0.15818 -0.19817 11 12 13 14 15 O O O O O Eigenvalues -- -0.66737 -0.63378 -0.62144 -0.59598 -0.57909 1 1 C 1S 0.06792 0.04456 -0.12399 -0.15152 0.00563 2 1PX -0.05859 0.01894 -0.21980 0.05049 0.08702 3 1PY -0.10327 0.18746 0.17819 -0.02501 -0.06595 4 1PZ -0.19049 0.04415 -0.25695 -0.14457 0.09310 5 2 C 1S -0.12207 -0.04108 0.12880 0.13481 -0.04367 6 1PX 0.01254 0.34188 -0.03918 0.10554 -0.04152 7 1PY -0.27679 -0.09895 -0.18326 0.13339 0.04769 8 1PZ -0.25409 0.04544 0.20272 -0.05409 -0.11651 9 3 C 1S -0.01515 0.15943 -0.03451 -0.11692 -0.02043 10 1PX -0.35165 0.17543 -0.00218 0.01316 -0.05260 11 1PY 0.09097 0.01021 -0.13038 0.33418 0.08649 12 1PZ 0.05438 0.05319 0.27313 0.14470 -0.05660 13 4 C 1S -0.03319 -0.21462 0.04388 0.08304 -0.04372 14 1PX -0.27769 -0.03963 -0.05166 0.11297 0.03710 15 1PY 0.13120 0.11735 0.04698 0.02226 -0.00211 16 1PZ 0.00046 -0.16528 -0.26484 0.11557 0.10178 17 5 H 1S -0.10337 0.07142 -0.26358 -0.14420 0.08360 18 6 H 1S -0.20368 -0.18976 -0.07723 0.12781 0.02922 19 7 H 1S -0.16711 0.10312 -0.08747 -0.26435 -0.03872 20 8 H 1S -0.25835 -0.13037 0.07932 0.06463 -0.03720 21 9 S 1S -0.01984 0.01686 -0.10281 -0.20495 0.04724 22 1PX 0.10475 0.02671 -0.05203 0.13635 0.00870 23 1PY 0.00473 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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 1PZ 0.74593 52 17 C 1S 0.00000 1.11010 53 1PX 0.00000 0.00000 1.31866 54 1PY 0.00000 0.00000 0.00000 1.08282 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.23337 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 0.76945 57 19 H 1S 0.00000 0.78638 Gross orbital populations: 1 1 1 C 1S 1.18025 2 1PX 0.98246 3 1PY 0.86147 4 1PZ 1.05111 5 2 C 1S 1.12318 6 1PX 1.15145 7 1PY 1.12728 8 1PZ 1.20329 9 3 C 1S 1.10937 10 1PX 0.78541 11 1PY 0.90040 12 1PZ 0.97506 13 4 C 1S 1.20679 14 1PX 0.98487 15 1PY 1.05018 16 1PZ 0.98978 17 5 H 1S 0.83239 18 6 H 1S 0.82740 19 7 H 1S 0.85286 20 8 H 1S 0.73671 21 9 S 1S 1.77789 22 1PX 0.96157 23 1PY 0.88870 24 1PZ 0.78299 25 1D 0 0.04578 26 1D+1 0.08064 27 1D-1 0.07380 28 1D+2 0.05683 29 1D-2 0.08357 30 10 O 1S 1.86351 31 1PX 1.35364 32 1PY 1.65032 33 1PZ 1.64891 34 11 O 1S 1.95121 35 1PX 1.74510 36 1PY 1.40919 37 1PZ 1.68421 38 12 C 1S 1.10686 39 1PX 1.12510 40 1PY 1.06899 41 1PZ 1.25075 42 13 C 1S 1.13886 43 1PX 1.02663 44 1PY 0.75444 45 1PZ 1.01544 46 14 H 1S 0.87032 47 15 H 1S 0.85661 48 16 C 1S 1.09835 49 1PX 0.77652 50 1PY 0.87485 51 1PZ 0.74593 52 17 C 1S 1.11010 53 1PX 1.31866 54 1PY 1.08282 55 1PZ 1.23337 56 18 H 1S 0.76945 57 19 H 1S 0.78638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.075292 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.605197 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.770244 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.231626 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832391 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827395 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 H 0.852859 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.736707 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.751765 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.516386 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.789707 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.551696 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.935370 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870322 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856610 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.495649 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.744952 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.769454 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.786378 Mulliken charges: 1 1 C -0.075292 2 C -0.605197 3 C 0.229756 4 C -0.231626 5 H 0.167609 6 H 0.172605 7 H 0.147141 8 H 0.263293 9 S 1.248235 10 O -0.516386 11 O -0.789707 12 C -0.551696 13 C 0.064630 14 H 0.129678 15 H 0.143390 16 C 0.504351 17 C -0.744952 18 H 0.230546 19 H 0.213622 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092317 2 C -0.341905 3 C 0.376897 4 C -0.059021 9 S 1.248235 10 O -0.516386 11 O -0.789707 12 C -0.551696 13 C 0.337698 16 C 0.504351 17 C -0.300785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5315 Y= -2.8710 Z= 3.2959 Tot= 7.0500 N-N= 3.533370269198D+02 E-N=-6.345799649635D+02 KE=-3.414840780093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.238263 -1.068599 2 O -1.081677 -0.959529 3 O -1.050886 -0.985325 4 O -1.003075 -0.969530 5 O -0.962832 -0.905478 6 O -0.906564 -0.838476 7 O -0.864509 -0.822333 8 O -0.793854 -0.722108 9 O -0.791475 -0.753717 10 O -0.706767 -0.698884 11 O -0.667368 -0.595351 12 O -0.633785 -0.558732 13 O -0.621441 -0.558159 14 O -0.595982 -0.577818 15 O -0.579091 -0.550877 16 O -0.546222 -0.503133 17 O -0.542273 -0.474874 18 O -0.533711 -0.543905 19 O -0.521957 -0.454704 20 O -0.517386 -0.451377 21 O -0.492304 -0.400191 22 O -0.473951 -0.419438 23 O -0.451465 -0.368340 24 O -0.376741 -0.311324 25 O -0.375135 -0.349879 26 O -0.359453 -0.275625 27 O -0.344120 -0.362140 28 O -0.307280 -0.296893 29 O -0.291206 -0.297464 30 V -0.087127 -0.326643 31 V -0.057684 -0.331929 32 V -0.012094 -0.301242 33 V 0.005724 -0.142256 34 V 0.029892 -0.173627 35 V 0.055476 -0.137149 36 V 0.085230 -0.195147 37 V 0.095486 -0.145120 38 V 0.098881 -0.221690 39 V 0.114083 -0.194578 40 V 0.116988 -0.203470 41 V 0.124837 -0.218716 42 V 0.132184 -0.230813 43 V 0.161332 -0.274447 44 V 0.170566 -0.264634 45 V 0.171746 -0.259627 46 V 0.173231 -0.248776 47 V 0.178642 -0.241336 48 V 0.182105 -0.246459 49 V 0.184032 -0.200304 50 V 0.197055 -0.172580 51 V 0.217662 -0.116926 52 V 0.224820 -0.244732 53 V 0.235500 -0.124289 54 V 0.241024 -0.121204 55 V 0.248879 -0.264047 56 V 0.254121 -0.088419 57 V 0.260807 -0.073097 Total kinetic energy from orbitals=-3.414840780093D+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 -0.018782017 0.125415377 -0.061912732 2 6 -0.078047281 -0.084940297 -0.124720815 3 6 -0.009915723 0.016092632 0.023861261 4 6 0.081537414 -0.106693313 -0.052493567 5 1 -0.010881149 -0.013767168 0.033608277 6 1 -0.016668077 0.002123475 0.033647956 7 1 0.010024042 -0.004832066 0.010270521 8 1 0.002882547 -0.013648749 -0.008031529 9 16 0.216020513 0.003056520 0.212194610 10 8 -0.057621350 0.084011820 -0.046306844 11 8 -0.107555652 -0.000089037 -0.008712387 12 6 -0.004321105 -0.096532568 0.051694058 13 6 0.011639309 0.041630127 -0.037415844 14 1 0.006460232 -0.004872439 0.000200974 15 1 -0.004772691 0.000307753 0.001524283 16 6 -0.041109472 0.067377016 -0.005911009 17 6 0.023425044 -0.020531515 -0.027248227 18 1 -0.009473140 -0.002883682 -0.001093117 19 1 0.007158558 0.008776114 0.006844129 ------------------------------------------------------------------- Cartesian Forces: Max 0.216020513 RMS 0.061175431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.186299824 RMS 0.028312804 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 --- 0.00584 0.00808 0.01076 0.01667 0.02190 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.03377 Eigenvalues --- 0.03407 0.05376 0.05601 0.06355 0.07016 Eigenvalues --- 0.07623 0.08509 0.09034 0.10054 0.11199 Eigenvalues --- 0.11855 0.12938 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17043 0.18883 0.21351 0.25000 Eigenvalues --- 0.25000 0.26832 0.27938 0.28287 0.28351 Eigenvalues --- 0.29251 0.29836 0.29847 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.39757 0.60481 0.60481 0.60515 Eigenvalues --- 0.65443 RFO step: Lambda=-1.52317210D-01 EMin= 5.84122701D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.03113640 RMS(Int)= 0.00100809 Iteration 2 RMS(Cart)= 0.00102251 RMS(Int)= 0.00045247 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00045247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.00784 0.00000 -0.01424 -0.01430 2.86986 R2 2.87795 -0.09275 0.00000 -0.14205 -0.14211 2.73585 R3 2.11616 -0.01676 0.00000 -0.02202 -0.02202 2.09413 R4 2.11840 0.01382 0.00000 0.01820 0.01820 2.13660 R5 2.88414 0.18630 0.00000 0.14887 0.14927 3.03341 R6 2.88417 0.01567 0.00000 0.02390 0.02363 2.90780 R7 2.88416 -0.00859 0.00000 -0.01926 -0.01924 2.86492 R8 2.11842 -0.00795 0.00000 -0.01048 -0.01048 2.10794 R9 2.88415 -0.02397 0.00000 -0.04052 -0.04049 2.84366 R10 2.88416 -0.00081 0.00000 -0.00749 -0.00763 2.87653 R11 2.11615 -0.01727 0.00000 -0.02270 -0.02270 2.09345 R12 2.87796 0.06330 0.00000 0.05759 0.05825 2.93621 R13 3.15584 -0.10757 0.00000 -0.12033 -0.12033 3.03551 R14 2.50562 0.05300 0.00000 0.04307 0.04307 2.54868 R15 2.87795 -0.04078 0.00000 -0.06103 -0.06164 2.81631 R16 2.07542 -0.00450 0.00000 -0.00564 -0.00564 2.06978 R17 2.07542 -0.00352 0.00000 -0.00440 -0.00440 2.07101 R18 2.50562 0.03336 0.00000 0.02710 0.02710 2.53272 R19 2.07542 -0.00960 0.00000 -0.01202 -0.01202 2.06340 R20 2.07542 -0.01224 0.00000 -0.01533 -0.01533 2.06009 A1 1.91767 0.01144 0.00000 0.01655 0.01633 1.93400 A2 1.91065 0.01310 0.00000 0.04734 0.04651 1.95716 A3 1.92433 -0.00272 0.00000 0.01190 0.01030 1.93463 A4 1.91765 0.01060 0.00000 0.01160 0.01144 1.92908 A5 1.90361 0.00087 0.00000 0.00406 0.00390 1.90751 A6 1.90352 -0.02129 0.00000 -0.03013 -0.02972 1.87380 A7 1.91767 -0.00530 0.00000 -0.00338 -0.00329 1.91438 A8 1.91767 0.00353 0.00000 0.00216 0.00196 1.91963 A9 1.90352 0.01146 0.00000 0.01553 0.01554 1.91906 A10 1.91767 0.01785 0.00000 0.02734 0.02725 1.94491 A11 1.90355 0.01275 0.00000 0.00841 0.00832 1.91187 A12 1.90353 -0.03161 0.00000 -0.03021 -0.02956 1.87397 A13 1.91763 -0.02804 0.00000 -0.03713 -0.03680 1.88083 A14 1.91768 0.01053 0.00000 0.02088 0.02077 1.93845 A15 1.90358 0.01853 0.00000 0.01055 0.01031 1.91390 A16 1.91766 0.02596 0.00000 0.03310 0.03282 1.95048 A17 1.92433 -0.01148 0.00000 0.00494 0.00314 1.92747 A18 1.91069 0.01247 0.00000 0.04052 0.03934 1.95003 A19 1.91767 -0.07053 0.00000 -0.07571 -0.07511 1.84256 A20 1.90970 0.00501 0.00000 -0.00932 -0.00967 1.90002 A21 1.90805 0.02470 0.00000 0.02112 0.01954 1.92759 A22 1.91766 0.02798 0.00000 0.03399 0.03451 1.95217 A23 2.18428 -0.00707 0.00000 -0.00618 -0.00603 2.17824 A24 1.91767 0.01783 0.00000 0.01803 0.01773 1.93539 A25 2.18124 -0.01077 0.00000 -0.01184 -0.01169 2.16955 A26 2.14180 0.00025 0.00000 0.00049 0.00048 2.14228 A27 2.14183 0.00002 0.00000 0.00005 0.00004 2.14187 A28 1.99956 -0.00028 0.00000 -0.00054 -0.00055 1.99900 A29 1.91766 -0.00352 0.00000 -0.00449 -0.00493 1.91273 A30 2.18428 0.00025 0.00000 -0.00007 0.00015 2.18443 A31 2.18124 0.00327 0.00000 0.00455 0.00477 2.18602 A32 2.14180 0.00068 0.00000 0.00133 0.00133 2.14313 A33 2.14183 0.00263 0.00000 0.00518 0.00517 2.14701 A34 1.99956 -0.00331 0.00000 -0.00651 -0.00652 1.99304 D1 3.14105 0.00469 0.00000 0.00746 0.00698 -3.13516 D2 1.03806 0.00414 0.00000 0.00195 0.00145 1.03951 D3 -1.03920 0.00226 0.00000 -0.00154 -0.00218 -1.04139 D4 -1.02650 0.01689 0.00000 0.06282 0.06330 -0.96320 D5 -3.12949 0.01634 0.00000 0.05730 0.05777 -3.07172 D6 1.07643 0.01447 0.00000 0.05382 0.05414 1.13057 D7 0.00091 -0.00282 0.00000 0.00532 0.00556 0.00647 D8 2.10837 0.02206 0.00000 0.08019 0.08035 2.18872 D9 -2.10650 -0.02473 0.00000 -0.07183 -0.07175 -2.17825 D10 0.00096 0.00015 0.00000 0.00304 0.00304 0.00400 D11 -1.03907 0.00873 0.00000 0.00975 0.01016 -1.02890 D12 -3.13404 0.01872 0.00000 0.03624 0.03555 -3.09849 D13 3.14114 -0.00157 0.00000 -0.00496 -0.00432 3.13683 D14 1.04618 0.00842 0.00000 0.02153 0.02107 1.06724 D15 1.03819 -0.00980 0.00000 -0.01521 -0.01445 1.02374 D16 -1.05677 0.00020 0.00000 0.01128 0.01093 -1.04584 D17 1.03812 -0.00891 0.00000 -0.00821 -0.00801 1.03011 D18 -2.10345 -0.00499 0.00000 -0.00894 -0.00897 -2.11242 D19 3.14104 -0.00699 0.00000 -0.01141 -0.01115 3.12989 D20 -0.00053 -0.00307 0.00000 -0.01215 -0.01210 -0.01263 D21 -1.03920 -0.00419 0.00000 -0.00456 -0.00416 -1.04336 D22 2.10242 -0.00027 0.00000 -0.00529 -0.00512 2.09730 D23 3.14108 -0.00112 0.00000 0.01255 0.01309 -3.12902 D24 1.02541 -0.01128 0.00000 -0.04032 -0.04092 0.98450 D25 -1.03919 -0.01666 0.00000 -0.01102 -0.01020 -1.04940 D26 3.12833 -0.02682 0.00000 -0.06388 -0.06421 3.06412 D27 1.03811 -0.00532 0.00000 -0.01105 -0.01028 1.02783 D28 -1.07755 -0.01548 0.00000 -0.06392 -0.06429 -1.14184 D29 1.03819 -0.01960 0.00000 -0.03343 -0.03351 1.00467 D30 3.14112 -0.00696 0.00000 -0.01742 -0.01773 3.12339 D31 -1.03909 0.00030 0.00000 -0.00800 -0.00864 -1.04773 D32 2.10242 0.00857 0.00000 0.02096 0.02064 2.12306 D33 -1.03920 0.01283 0.00000 0.02347 0.02297 -1.01622 D34 -0.00054 -0.00011 0.00000 -0.00660 -0.00677 -0.00731 D35 3.14103 0.00414 0.00000 -0.00409 -0.00444 3.13659 D36 -2.10348 0.01631 0.00000 0.01959 0.01929 -2.08420 D37 1.03808 0.02057 0.00000 0.02210 0.02162 1.05970 D38 0.00078 0.00620 0.00000 0.01376 0.01341 0.01419 D39 2.09675 -0.01567 0.00000 -0.03112 -0.03145 2.06530 D40 -1.57067 -0.00342 0.00000 -0.01828 -0.01840 -1.58908 D41 1.57093 -0.00068 0.00000 -0.00906 -0.00919 1.56174 D42 1.57095 -0.00831 0.00000 -0.02116 -0.02104 1.54990 D43 -1.57064 -0.00557 0.00000 -0.01195 -0.01182 -1.58246 D44 0.00090 0.00316 0.00000 -0.00411 -0.00429 -0.00339 D45 -3.14072 -0.00075 0.00000 -0.00337 -0.00333 3.13914 D46 -3.14072 0.00741 0.00000 -0.00160 -0.00197 3.14050 D47 0.00085 0.00350 0.00000 -0.00087 -0.00101 -0.00016 D48 -1.57132 -0.00062 0.00000 0.00590 0.00603 -1.56529 D49 1.57028 0.00137 0.00000 0.01259 0.01272 1.58300 D50 1.57030 0.00388 0.00000 0.00506 0.00493 1.57523 D51 -1.57128 0.00587 0.00000 0.01174 0.01162 -1.55967 Item Value Threshold Converged? Maximum Force 0.186300 0.000450 NO RMS Force 0.028313 0.000300 NO Maximum Displacement 0.146554 0.001800 NO RMS Displacement 0.031506 0.001200 NO Predicted change in Energy=-7.474572D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254098 0.530683 -0.024349 2 6 0 0.264002 0.496265 -0.001315 3 6 0 -0.598395 2.895169 -0.000185 4 6 0 -1.737781 1.895230 -0.018417 5 1 0 -1.671563 -0.031957 -0.882951 6 1 0 -2.420759 2.067239 -0.873513 7 1 0 -0.976978 3.944287 0.017371 8 1 0 0.636608 -0.571153 -0.012858 9 16 0 0.791315 1.238812 1.320528 10 8 0 0.234393 2.686865 1.235735 11 8 0 2.397468 1.253465 1.302240 12 6 0 0.249819 2.640248 -1.238174 13 6 0 0.507088 3.553694 -2.196523 14 1 0 -0.122092 3.673425 -3.085026 15 1 0 1.367650 4.230942 -2.153673 16 6 0 0.759179 1.239760 -1.254205 17 6 0 1.531392 0.708448 -2.212163 18 1 0 2.622315 0.738078 -2.176568 19 1 0 1.126474 0.215347 -3.096088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518664 0.000000 3 C 2.453839 2.549209 0.000000 4 C 1.447748 2.442239 1.516051 0.000000 5 H 1.108168 2.191508 3.240221 2.113257 0.000000 6 H 2.107885 3.230576 2.183845 1.107806 2.228903 7 H 3.425089 3.664592 1.115475 2.186032 4.135644 8 H 2.188366 1.130642 3.679780 3.423566 2.524964 9 S 2.548304 1.605212 2.533593 2.935981 3.540613 10 O 2.907325 2.515929 1.504800 2.467600 3.938717 11 O 3.951732 2.612333 3.656049 4.388198 4.794202 12 C 2.861014 2.475213 1.522192 2.448145 3.310373 13 C 4.118096 3.771724 2.545516 3.540352 4.396463 14 H 4.530563 4.444399 3.216953 3.895705 4.580376 15 H 5.009940 4.449550 3.207357 4.433799 5.387380 16 C 2.463457 1.538739 2.481118 2.862101 2.768321 17 C 3.546418 2.557176 3.769693 4.111991 3.545973 18 H 4.438653 3.217428 4.445521 5.000706 4.550141 19 H 3.898991 3.224963 4.443110 4.527474 3.576051 6 7 8 9 10 6 H 0.000000 7 H 2.530117 0.000000 8 H 4.129083 4.795183 0.000000 9 S 3.977125 3.484921 2.253403 0.000000 10 O 3.447128 2.129070 3.512185 1.553773 0.000000 11 O 5.348966 4.503143 2.856456 1.606324 2.595757 12 C 2.755595 2.186766 3.458916 2.967186 2.474396 13 C 3.540084 2.693761 4.668997 4.220084 3.550514 14 H 3.571343 3.229406 5.294363 5.115716 4.446274 15 H 4.546698 3.208253 5.308260 4.621155 3.893139 16 C 3.307816 3.456243 2.198948 2.574934 2.927339 17 C 4.388370 4.661909 2.697213 3.648137 4.181428 18 H 5.375613 5.296042 3.215394 3.979068 4.598234 19 H 4.577357 5.293688 3.219450 4.546021 5.066448 11 12 13 14 15 11 O 0.000000 12 C 3.604062 0.000000 13 C 4.594119 1.348705 0.000000 14 H 5.608252 2.148635 1.095281 0.000000 15 H 4.676455 2.148952 1.095932 1.843251 0.000000 16 C 3.036378 1.490325 2.511136 3.170373 3.182208 17 C 3.660349 2.514544 3.024048 3.505279 3.526782 18 H 3.523959 3.182384 3.521687 4.119870 3.711443 19 H 4.694507 3.178130 3.512465 3.676593 4.131744 16 17 18 19 16 C 0.000000 17 C 1.340257 0.000000 18 H 2.138625 1.091906 0.000000 19 H 2.139360 1.090152 1.832022 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 -0.157597 -0.998840 1.729683 2 6 0 -0.526905 0.307786 1.049477 3 6 0 0.506871 -1.328712 -0.609332 4 6 0 0.424105 -1.925696 0.781772 5 1 0 0.517879 -0.843171 2.594285 6 1 0 1.413607 -2.273519 1.138337 7 1 0 0.943773 -2.051661 -1.337854 8 1 0 -0.974389 1.030324 1.795164 9 16 0 -1.584758 0.015388 -0.121913 10 8 0 -0.874945 -0.973424 -1.087639 11 8 0 -1.918727 1.393792 -0.876064 12 6 0 1.355301 -0.068546 -0.513327 13 6 0 2.491245 0.149372 -1.206975 14 1 0 3.480827 -0.120973 -0.823202 15 1 0 2.499876 0.619136 -2.197083 16 6 0 0.764455 0.897330 0.455721 17 6 0 1.277808 2.096655 0.762931 18 1 0 1.014222 3.008565 0.223303 19 1 0 1.997997 2.246043 1.567569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4145426 1.1125462 0.9639430 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 353.2719195220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999731 0.007265 -0.012165 0.018368 Ang= 2.66 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.262392455613 A.U. after 48 cycles NFock= 47 Conv=0.43D-08 -V/T= 1.0077 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 -0.006014233 0.092275278 -0.048405307 2 6 -0.055307001 -0.066038292 -0.089039822 3 6 -0.014893541 0.014425965 0.020613496 4 6 0.055928959 -0.077308898 -0.043784240 5 1 -0.008741345 -0.018692876 0.028610711 6 1 -0.018565739 0.007701300 0.027850738 7 1 0.007800488 -0.002539460 0.007657984 8 1 0.000344878 -0.002740801 -0.006138694 9 16 0.163052066 -0.012621725 0.140308227 10 8 -0.047017529 0.066272895 -0.043236025 11 8 -0.086320593 0.000224180 -0.005472018 12 6 0.013379840 -0.068052293 0.032034888 13 6 0.005971741 0.027516294 -0.022140391 14 1 -0.000366425 0.002331576 0.006396720 15 1 0.001090724 -0.007822629 -0.002956187 16 6 -0.024429427 0.058162774 0.012884039 17 6 0.016505093 -0.017788653 -0.020157076 18 1 -0.007140146 0.006008927 -0.004245063 19 1 0.004722190 -0.001313561 0.009218021 ------------------------------------------------------------------- Cartesian Forces: Max 0.163052066 RMS 0.045051802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118683528 RMS 0.019596721 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= -7.97D-02 DEPred=-7.47D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0826D+00 Trust test= 1.07D+00 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.582 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.94297. Iteration 1 RMS(Cart)= 0.05156417 RMS(Int)= 0.01234315 Iteration 2 RMS(Cart)= 0.01547898 RMS(Int)= 0.00254267 Iteration 3 RMS(Cart)= 0.00008487 RMS(Int)= 0.00254170 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00254170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86986 -0.00564 -0.02779 0.00000 -0.02810 2.84176 R2 2.73585 -0.05635 -0.27611 0.00000 -0.27624 2.45960 R3 2.09413 -0.00938 -0.04279 0.00000 -0.04279 2.05135 R4 2.13660 0.00276 0.03536 0.00000 0.03536 2.17197 R5 3.03341 0.11868 0.29003 0.00000 0.29191 3.32532 R6 2.90780 0.00361 0.04591 0.00000 0.04436 2.95216 R7 2.86492 -0.00056 -0.03738 0.00000 -0.03718 2.82774 R8 2.10794 -0.00492 -0.02035 0.00000 -0.02035 2.08759 R9 2.84366 -0.02528 -0.07868 0.00000 -0.07855 2.76511 R10 2.87653 0.00240 -0.01483 0.00000 -0.01570 2.86083 R11 2.09345 -0.00886 -0.04410 0.00000 -0.04410 2.04935 R12 2.93621 0.05400 0.11317 0.00000 0.11652 3.05273 R13 3.03551 -0.08625 -0.23380 0.00000 -0.23380 2.80171 R14 2.54868 0.02948 0.08367 0.00000 0.08367 2.63236 R15 2.81631 -0.03224 -0.11977 0.00000 -0.12317 2.69314 R16 2.06978 -0.00472 -0.01096 0.00000 -0.01096 2.05882 R17 2.07101 -0.00409 -0.00856 0.00000 -0.00856 2.06245 R18 2.53272 0.02416 0.05266 0.00000 0.05266 2.58538 R19 2.06340 -0.00711 -0.02336 0.00000 -0.02336 2.04005 R20 2.06009 -0.00863 -0.02978 0.00000 -0.02978 2.03030 A1 1.93400 0.00913 0.03173 0.00000 0.03019 1.96418 A2 1.95716 0.00848 0.09036 0.00000 0.08530 2.04246 A3 1.93463 0.00059 0.02002 0.00000 0.01079 1.94542 A4 1.92908 0.00694 0.02222 0.00000 0.02115 1.95023 A5 1.90751 0.00172 0.00758 0.00000 0.00687 1.91437 A6 1.87380 -0.01194 -0.05775 0.00000 -0.05532 1.81848 A7 1.91438 -0.00413 -0.00639 0.00000 -0.00577 1.90861 A8 1.91963 0.00371 0.00380 0.00000 0.00274 1.92237 A9 1.91906 0.00366 0.03019 0.00000 0.02984 1.94890 A10 1.94491 0.01218 0.05294 0.00000 0.05217 1.99708 A11 1.91187 0.00971 0.01617 0.00000 0.01554 1.92741 A12 1.87397 -0.01865 -0.05744 0.00000 -0.05377 1.82020 A13 1.88083 -0.01912 -0.07151 0.00000 -0.06968 1.81115 A14 1.93845 0.00962 0.04035 0.00000 0.03951 1.97796 A15 1.91390 0.00683 0.02004 0.00000 0.01893 1.93283 A16 1.95048 0.01427 0.06377 0.00000 0.06209 2.01257 A17 1.92747 -0.00376 0.00609 0.00000 -0.00409 1.92338 A18 1.95003 0.00907 0.07644 0.00000 0.06967 2.01970 A19 1.84256 -0.04785 -0.14594 0.00000 -0.14193 1.70063 A20 1.90002 0.00251 -0.01880 0.00000 -0.02020 1.87982 A21 1.92759 0.01549 0.03797 0.00000 0.02905 1.95664 A22 1.95217 0.02102 0.06705 0.00000 0.06951 2.02167 A23 2.17824 -0.00663 -0.01173 0.00000 -0.01089 2.16736 A24 1.93539 0.01110 0.03444 0.00000 0.03273 1.96812 A25 2.16955 -0.00447 -0.02272 0.00000 -0.02186 2.14769 A26 2.14228 -0.00016 0.00094 0.00000 0.00087 2.14315 A27 2.14187 -0.00089 0.00007 0.00000 0.00001 2.14188 A28 1.99900 0.00103 -0.00107 0.00000 -0.00114 1.99786 A29 1.91273 0.00150 -0.00957 0.00000 -0.01222 1.90051 A30 2.18443 -0.00499 0.00030 0.00000 0.00162 2.18606 A31 2.18602 0.00349 0.00927 0.00000 0.01059 2.19661 A32 2.14313 -0.00048 0.00258 0.00000 0.00255 2.14568 A33 2.14701 0.00190 0.01005 0.00000 0.01002 2.15702 A34 1.99304 -0.00143 -0.01267 0.00000 -0.01270 1.98034 D1 -3.13516 0.00239 0.01356 0.00000 0.01077 -3.12439 D2 1.03951 0.00203 0.00281 0.00000 -0.00024 1.03926 D3 -1.04139 0.00358 -0.00424 0.00000 -0.00785 -1.04923 D4 -0.96320 0.01633 0.12299 0.00000 0.12568 -0.83752 D5 -3.07172 0.01596 0.11224 0.00000 0.11467 -2.95705 D6 1.13057 0.01752 0.10519 0.00000 0.10706 1.23764 D7 0.00647 -0.00161 0.01080 0.00000 0.01199 0.01846 D8 2.18872 0.01788 0.15611 0.00000 0.15592 2.34463 D9 -2.17825 -0.01975 -0.13941 0.00000 -0.13806 -2.31630 D10 0.00400 -0.00026 0.00591 0.00000 0.00587 0.00987 D11 -1.02890 0.00618 0.01975 0.00000 0.02210 -1.00680 D12 -3.09849 0.01266 0.06907 0.00000 0.06520 -3.03329 D13 3.13683 -0.00088 -0.00839 0.00000 -0.00480 3.13203 D14 1.06724 0.00561 0.04093 0.00000 0.03829 1.10554 D15 1.02374 -0.00516 -0.02808 0.00000 -0.02379 0.99995 D16 -1.04584 0.00132 0.02124 0.00000 0.01930 -1.02654 D17 1.03011 -0.00725 -0.01557 0.00000 -0.01438 1.01573 D18 -2.11242 -0.00413 -0.01742 0.00000 -0.01746 -2.12988 D19 3.12989 -0.00394 -0.02166 0.00000 -0.02011 3.10978 D20 -0.01263 -0.00082 -0.02352 0.00000 -0.02320 -0.03583 D21 -1.04336 -0.00435 -0.00809 0.00000 -0.00589 -1.04925 D22 2.09730 -0.00123 -0.00995 0.00000 -0.00898 2.08832 D23 -3.12902 0.00085 0.02543 0.00000 0.02858 -3.10044 D24 0.98450 -0.01182 -0.07950 0.00000 -0.08255 0.90195 D25 -1.04940 -0.00901 -0.01983 0.00000 -0.01552 -1.06492 D26 3.06412 -0.02168 -0.12476 0.00000 -0.12665 2.93747 D27 1.02783 -0.00625 -0.01997 0.00000 -0.01569 1.01214 D28 -1.14184 -0.01893 -0.12491 0.00000 -0.12682 -1.26866 D29 1.00467 -0.01364 -0.06511 0.00000 -0.06510 0.93957 D30 3.12339 -0.00478 -0.03444 0.00000 -0.03590 3.08750 D31 -1.04773 -0.00073 -0.01679 0.00000 -0.01997 -1.06770 D32 2.12306 0.00673 0.04010 0.00000 0.03844 2.16150 D33 -1.01622 0.00966 0.04464 0.00000 0.04199 -0.97423 D34 -0.00731 -0.00203 -0.01316 0.00000 -0.01402 -0.02133 D35 3.13659 0.00090 -0.00862 0.00000 -0.01047 3.12612 D36 -2.08420 0.01131 0.03747 0.00000 0.03588 -2.04832 D37 1.05970 0.01424 0.04200 0.00000 0.03944 1.09914 D38 0.01419 0.00429 0.02606 0.00000 0.02396 0.03815 D39 2.06530 -0.01192 -0.06111 0.00000 -0.06213 2.00316 D40 -1.58908 0.00589 -0.03576 0.00000 -0.03640 -1.62548 D41 1.56174 0.00802 -0.01785 0.00000 -0.01849 1.54325 D42 1.54990 0.00260 -0.04088 0.00000 -0.04024 1.50967 D43 -1.58246 0.00473 -0.02297 0.00000 -0.02233 -1.60479 D44 -0.00339 0.00173 -0.00833 0.00000 -0.00932 -0.01271 D45 3.13914 -0.00138 -0.00648 0.00000 -0.00620 3.13293 D46 3.14050 0.00464 -0.00383 0.00000 -0.00583 3.13467 D47 -0.00016 0.00153 -0.00197 0.00000 -0.00271 -0.00287 D48 -1.56529 -0.00819 0.01172 0.00000 0.01246 -1.55283 D49 1.58300 -0.00667 0.02471 0.00000 0.02545 1.60845 D50 1.57523 -0.00460 0.00958 0.00000 0.00884 1.58407 D51 -1.55967 -0.00308 0.02257 0.00000 0.02183 -1.53783 Item Value Threshold Converged? Maximum Force 0.118684 0.000450 NO RMS Force 0.019597 0.000300 NO Maximum Displacement 0.285448 0.001800 NO RMS Displacement 0.062375 0.001200 NO Predicted change in Energy=-7.289958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241161 0.599649 -0.069587 2 6 0 0.257992 0.500622 -0.005270 3 6 0 -0.587255 2.872679 -0.003560 4 6 0 -1.660877 1.831598 -0.054854 5 1 0 -1.741312 0.018782 -0.838228 6 1 0 -2.421694 1.977127 -0.813833 7 1 0 -0.960163 3.911172 0.049745 8 1 0 0.614255 -0.591651 -0.037435 9 16 0 0.839422 1.260454 1.471581 10 8 0 0.209131 2.725578 1.215123 11 8 0 2.321032 1.273410 1.418868 12 6 0 0.255905 2.600729 -1.231149 13 6 0 0.524781 3.543775 -2.220478 14 1 0 -0.082049 3.645137 -3.119616 15 1 0 1.375581 4.225507 -2.170069 16 6 0 0.747159 1.263736 -1.277624 17 6 0 1.524868 0.729708 -2.268451 18 1 0 2.603930 0.748379 -2.242052 19 1 0 1.126493 0.268455 -3.153244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503796 0.000000 3 C 2.366139 2.518154 0.000000 4 C 1.301567 2.335811 1.496377 0.000000 5 H 1.085526 2.218830 3.189552 1.976473 0.000000 6 H 1.960869 3.164579 2.196297 1.084468 2.073313 7 H 3.325565 3.621986 1.104704 2.196945 4.068094 8 H 2.205175 1.149356 3.666928 3.323953 2.561756 9 S 2.672206 1.759686 2.609735 2.984577 3.679288 10 O 2.876352 2.538144 1.463235 2.430837 3.917553 11 O 3.919014 2.623262 3.610969 4.282409 4.813649 12 C 2.755857 2.431714 1.513886 2.376822 3.287813 13 C 4.051266 3.773474 2.569382 3.521162 4.412637 14 H 4.463318 4.438778 3.249882 3.895432 4.594381 15 H 4.940264 4.450857 3.221278 4.407382 5.402348 16 C 2.419458 1.562213 2.447978 2.759758 2.816996 17 C 3.535934 2.603736 3.766048 4.032759 3.635779 18 H 4.418874 3.250846 4.439275 4.913835 4.624301 19 H 3.901847 3.273826 4.431639 4.451165 3.694041 6 7 8 9 10 6 H 0.000000 7 H 2.573397 0.000000 8 H 4.051962 4.770934 0.000000 9 S 4.046185 3.505201 2.399609 0.000000 10 O 3.405596 2.032484 3.568899 1.615433 0.000000 11 O 5.289009 4.427022 2.917596 1.482603 2.571075 12 C 2.780749 2.199266 3.427048 3.072715 2.449902 13 C 3.621429 2.737508 4.677118 4.352454 3.545763 14 H 3.684132 3.299501 5.285362 5.254989 4.440759 15 H 4.616697 3.237604 5.322853 4.726586 3.882000 16 C 3.281106 3.418446 2.235664 2.750754 2.939429 17 C 4.387176 4.655225 2.748207 3.839188 4.224920 18 H 5.367171 5.287566 3.258040 4.143280 4.647197 19 H 4.580615 5.280403 3.272681 4.738721 5.095256 11 12 13 14 15 11 O 0.000000 12 C 3.612356 0.000000 13 C 4.650367 1.392984 0.000000 14 H 5.656653 2.184333 1.089479 0.000000 15 H 4.742281 2.185212 1.091403 1.833891 0.000000 16 C 3.122217 1.425146 2.477298 3.122753 3.156495 17 C 3.811275 2.487365 2.986879 3.436042 3.500368 18 H 3.709181 3.156953 3.483901 4.046704 3.688421 19 H 4.831260 3.145136 3.458299 3.586597 4.084965 16 17 18 19 16 C 0.000000 17 C 1.368122 0.000000 18 H 2.154835 1.079547 0.000000 19 H 2.156950 1.074391 1.800950 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 -0.059640 -0.966141 1.703797 2 6 0 -0.434839 0.349553 1.079637 3 6 0 0.415464 -1.338751 -0.584008 4 6 0 0.365316 -1.830500 0.828370 5 1 0 0.587250 -0.932186 2.574859 6 1 0 1.264376 -2.317883 1.189229 7 1 0 0.739005 -2.096194 -1.320195 8 1 0 -0.790678 1.107959 1.866540 9 16 0 -1.709048 0.100235 -0.108103 10 8 0 -0.921793 -0.958479 -1.040293 11 8 0 -1.938586 1.390819 -0.800792 12 6 0 1.326201 -0.130796 -0.526986 13 6 0 2.476908 0.018785 -1.297636 14 1 0 3.465117 -0.275522 -0.945796 15 1 0 2.465783 0.463378 -2.294318 16 6 0 0.886768 0.847330 0.411741 17 6 0 1.511739 2.033226 0.685272 18 1 0 1.286516 2.949919 0.161469 19 1 0 2.282920 2.141805 1.425411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4600720 1.0659597 0.9414370 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 353.5327329988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999478 0.009260 -0.019949 0.023652 Ang= 3.70 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. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.188842746839 A.U. after 39 cycles NFock= 38 Conv=0.89D-08 -V/T= 1.0055 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 0.046736663 -0.050404077 -0.029626702 2 6 0.007203112 -0.046651192 -0.025591313 3 6 0.011036181 0.030266357 0.031432370 4 6 -0.013692440 0.059055000 -0.030777971 5 1 -0.007529594 -0.033649507 0.017228136 6 1 -0.028509635 0.021042715 0.015512360 7 1 0.001405466 0.003116137 0.002109405 8 1 -0.003251157 0.015336374 -0.002517137 9 16 0.045827375 -0.018483047 0.040319547 10 8 -0.024203161 0.034271915 -0.015884572 11 8 -0.017317293 0.000515317 -0.001478694 12 6 0.002013796 -0.004831563 -0.027042935 13 6 -0.002675171 0.004187436 0.008075354 14 1 0.011669041 -0.013213597 -0.002408526 15 1 -0.013031286 0.006165150 0.009014415 16 6 -0.019913465 0.000662158 0.007166065 17 6 0.006606904 -0.008909157 0.002564555 18 1 -0.001857330 -0.013850654 0.008165812 19 1 -0.000518006 0.015374235 -0.006260169 ------------------------------------------------------------------- Cartesian Forces: Max 0.059055000 RMS 0.021899528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093896733 RMS 0.013557974 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 --- 0.00556 0.00726 0.01063 0.01430 0.01546 Eigenvalues --- 0.02403 0.02727 0.03069 0.03070 0.03074 Eigenvalues --- 0.03152 0.05344 0.05798 0.06481 0.06966 Eigenvalues --- 0.08489 0.09352 0.09873 0.10540 0.11445 Eigenvalues --- 0.12070 0.13295 0.15028 0.15996 0.16000 Eigenvalues --- 0.16000 0.16006 0.18898 0.21164 0.24292 Eigenvalues --- 0.25001 0.25784 0.27484 0.27568 0.28262 Eigenvalues --- 0.29206 0.29735 0.31369 0.31450 0.31514 Eigenvalues --- 0.31580 0.32518 0.33865 0.33875 0.33875 Eigenvalues --- 0.34303 0.44993 0.51217 0.60485 0.62012 Eigenvalues --- 0.65387 RFO step: Lambda=-7.10617886D-02 EMin= 5.56462599D-03 Quartic linear search produced a step of 0.03748. Iteration 1 RMS(Cart)= 0.06937098 RMS(Int)= 0.00546982 Iteration 2 RMS(Cart)= 0.00521936 RMS(Int)= 0.00178206 Iteration 3 RMS(Cart)= 0.00002815 RMS(Int)= 0.00178178 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00178178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84176 -0.00389 -0.00105 -0.01569 -0.01634 2.82543 R2 2.45960 0.09390 -0.01035 0.14750 0.13816 2.59776 R3 2.05135 0.00928 -0.00160 0.00868 0.00708 2.05843 R4 2.17197 -0.01551 0.00133 -0.02671 -0.02539 2.14658 R5 3.32532 0.03515 0.01094 0.13630 0.14764 3.47296 R6 2.95216 -0.00823 0.00166 -0.01304 -0.01167 2.94049 R7 2.82774 0.01110 -0.00139 0.02044 0.01946 2.84720 R8 2.08759 0.00256 -0.00076 -0.00021 -0.00097 2.08661 R9 2.76511 -0.00918 -0.00294 -0.05189 -0.05541 2.70971 R10 2.86083 0.01454 -0.00059 0.02976 0.02891 2.88973 R11 2.04935 0.01197 -0.00165 0.01467 0.01302 2.06237 R12 3.05273 0.03876 0.00437 0.08391 0.08788 3.14061 R13 2.80171 -0.01725 -0.00876 -0.10885 -0.11761 2.68411 R14 2.63236 -0.01314 0.00314 0.00884 0.01197 2.64433 R15 2.69314 0.01918 -0.00462 -0.00120 -0.00654 2.68659 R16 2.05882 -0.00574 -0.00041 -0.01617 -0.01658 2.04224 R17 2.06245 -0.00589 -0.00032 -0.01576 -0.01608 2.04637 R18 2.58538 0.00205 0.00197 0.02001 0.02198 2.60736 R19 2.04005 -0.00190 -0.00088 -0.01140 -0.01228 2.02777 R20 2.03030 -0.00125 -0.00112 -0.01192 -0.01303 2.01727 A1 1.96418 -0.00230 0.00113 0.00738 0.00743 1.97161 A2 2.04246 -0.00042 0.00320 0.04744 0.04142 2.08389 A3 1.94542 0.01412 0.00040 0.09750 0.08958 2.03499 A4 1.95023 -0.00239 0.00079 0.01535 0.01552 1.96575 A5 1.91437 0.00370 0.00026 0.00437 0.00510 1.91948 A6 1.81848 0.00078 -0.00207 -0.01794 -0.01978 1.79870 A7 1.90861 0.00120 -0.00022 -0.00518 -0.00567 1.90294 A8 1.92237 0.00604 0.00010 0.02479 0.02485 1.94722 A9 1.94890 -0.00954 0.00112 -0.02175 -0.02070 1.92820 A10 1.99708 -0.00120 0.00196 0.02673 0.02776 2.02485 A11 1.92741 0.00693 0.00058 0.00904 0.00940 1.93681 A12 1.82020 -0.00433 -0.00202 -0.03063 -0.03176 1.78844 A13 1.81115 -0.00368 -0.00261 -0.03679 -0.03885 1.77229 A14 1.97796 0.01030 0.00148 0.05086 0.05194 2.02989 A15 1.93283 -0.00803 0.00071 -0.01891 -0.01852 1.91431 A16 2.01257 -0.01061 0.00233 -0.00793 -0.00601 2.00656 A17 1.92338 0.01604 -0.00015 0.10067 0.09285 2.01623 A18 2.01970 0.00397 0.00261 0.05276 0.04696 2.06666 A19 1.70063 -0.00282 -0.00532 -0.03145 -0.03603 1.66460 A20 1.87982 -0.00153 -0.00076 -0.01283 -0.01386 1.86596 A21 1.95664 -0.00194 0.00109 0.00201 0.00203 1.95867 A22 2.02167 0.00996 0.00260 0.05264 0.05500 2.07667 A23 2.16736 -0.01145 -0.00041 -0.03713 -0.03751 2.12985 A24 1.96812 0.00418 0.00123 0.02454 0.02553 1.99365 A25 2.14769 0.00729 -0.00082 0.01271 0.01188 2.15957 A26 2.14315 -0.00179 0.00003 -0.00676 -0.00675 2.13641 A27 2.14188 -0.00103 0.00000 -0.00441 -0.00442 2.13746 A28 1.99786 0.00280 -0.00004 0.01096 0.01090 2.00876 A29 1.90051 0.01122 -0.00046 0.02828 0.02747 1.92798 A30 2.18606 -0.01650 0.00006 -0.04653 -0.04642 2.13963 A31 2.19661 0.00526 0.00040 0.01816 0.01857 2.21518 A32 2.14568 0.00000 0.00010 0.00019 0.00029 2.14596 A33 2.15702 -0.00131 0.00038 -0.00217 -0.00180 2.15522 A34 1.98034 0.00130 -0.00048 0.00191 0.00143 1.98177 D1 -3.12439 -0.00282 0.00040 -0.01476 -0.01448 -3.13887 D2 1.03926 -0.00529 -0.00001 -0.02139 -0.02131 1.01795 D3 -1.04923 0.00362 -0.00029 0.01190 0.01113 -1.03810 D4 -0.83752 0.01555 0.00471 0.18625 0.19153 -0.64599 D5 -2.95705 0.01308 0.00430 0.17963 0.18470 -2.77235 D6 1.23764 0.02199 0.00401 0.21291 0.21714 1.45478 D7 0.01846 -0.00174 0.00045 -0.00391 -0.00307 0.01539 D8 2.34463 0.00995 0.00584 0.16578 0.17536 2.52000 D9 -2.31630 -0.01241 -0.00517 -0.17173 -0.18051 -2.49681 D10 0.00987 -0.00072 0.00022 -0.00203 -0.00208 0.00780 D11 -1.00680 -0.00245 0.00083 0.01272 0.01322 -0.99358 D12 -3.03329 0.00132 0.00244 0.02759 0.02922 -3.00407 D13 3.13203 -0.00266 -0.00018 -0.00584 -0.00575 3.12628 D14 1.10554 0.00110 0.00144 0.00903 0.01025 1.11579 D15 0.99995 -0.00479 -0.00089 -0.01917 -0.01952 0.98043 D16 -1.02654 -0.00103 0.00072 -0.00429 -0.00352 -1.03007 D17 1.01573 0.00511 -0.00054 0.00623 0.00673 1.02246 D18 -2.12988 0.00126 -0.00065 -0.01782 -0.01745 -2.14733 D19 3.10978 0.00578 -0.00075 0.02658 0.02611 3.13589 D20 -0.03583 0.00194 -0.00087 0.00254 0.00192 -0.03391 D21 -1.04925 0.00504 -0.00022 0.02248 0.02180 -1.02745 D22 2.08832 0.00120 -0.00034 -0.00157 -0.00239 2.08594 D23 -3.10044 0.00359 0.00107 0.03853 0.03992 -3.06052 D24 0.90195 -0.01386 -0.00309 -0.16092 -0.16451 0.73743 D25 -1.06492 0.00295 -0.00058 0.01518 0.01478 -1.05014 D26 2.93747 -0.01449 -0.00475 -0.18427 -0.18966 2.74782 D27 1.01214 -0.00551 -0.00059 -0.01996 -0.02005 0.99209 D28 -1.26866 -0.02295 -0.00475 -0.21941 -0.22449 -1.49314 D29 0.93957 0.00200 -0.00244 -0.00946 -0.01122 0.92835 D30 3.08750 0.00206 -0.00135 0.00505 0.00329 3.09078 D31 -1.06770 0.00790 -0.00075 0.03368 0.03255 -1.03515 D32 2.16150 -0.00019 0.00144 0.02641 0.02676 2.18826 D33 -0.97423 -0.00429 0.00157 0.00457 0.00491 -0.96932 D34 -0.02133 -0.00195 -0.00053 -0.01662 -0.01779 -0.03912 D35 3.12612 -0.00605 -0.00039 -0.03846 -0.03964 3.08649 D36 -2.04832 0.00151 0.00134 0.01011 0.01165 -2.03667 D37 1.09914 -0.00259 0.00148 -0.01173 -0.01020 1.08894 D38 0.03815 0.00044 0.00090 -0.00285 -0.00219 0.03596 D39 2.00316 -0.00328 -0.00233 -0.03219 -0.03449 1.96867 D40 -1.62548 -0.01672 -0.00136 -0.13321 -0.13462 -1.76010 D41 1.54325 -0.01596 -0.00069 -0.12323 -0.12397 1.41928 D42 1.50967 -0.01223 -0.00151 -0.10917 -0.11064 1.39903 D43 -1.60479 -0.01147 -0.00084 -0.09919 -0.09999 -1.70478 D44 -0.01271 0.00114 -0.00035 -0.00207 -0.00285 -0.01556 D45 3.13293 0.00508 -0.00023 0.02234 0.02283 -3.12742 D46 3.13467 -0.00284 -0.00022 -0.02343 -0.02493 3.10974 D47 -0.00287 0.00110 -0.00010 0.00098 0.00074 -0.00213 D48 -1.55283 0.01599 0.00047 0.12504 0.12558 -1.42725 D49 1.60845 0.01622 0.00095 0.12949 0.13051 1.73896 D50 1.58407 0.01149 0.00033 0.09695 0.09721 1.68129 D51 -1.53783 0.01173 0.00082 0.10140 0.10215 -1.43569 Item Value Threshold Converged? Maximum Force 0.093897 0.000450 NO RMS Force 0.013558 0.000300 NO Maximum Displacement 0.292538 0.001800 NO RMS Displacement 0.070194 0.001200 NO Predicted change in Energy=-5.477045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217719 0.561916 -0.119211 2 6 0 0.272579 0.466130 -0.046306 3 6 0 -0.597220 2.909922 -0.018403 4 6 0 -1.673773 1.858473 -0.092953 5 1 0 -1.768213 -0.136022 -0.748775 6 1 0 -2.554546 2.059610 -0.705200 7 1 0 -0.945121 3.952869 0.083875 8 1 0 0.643293 -0.607307 -0.071258 9 16 0 0.879363 1.274137 1.488780 10 8 0 0.192090 2.753004 1.168389 11 8 0 2.296723 1.310728 1.403929 12 6 0 0.255222 2.597518 -1.248909 13 6 0 0.540614 3.564697 -2.219067 14 1 0 0.012118 3.614353 -3.160425 15 1 0 1.329518 4.296255 -2.096149 16 6 0 0.737735 1.261213 -1.300393 17 6 0 1.537648 0.705927 -2.277899 18 1 0 2.604050 0.629957 -2.185994 19 1 0 1.161675 0.331467 -3.204166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495152 0.000000 3 C 2.430702 2.594118 0.000000 4 C 1.374676 2.393550 1.506675 0.000000 5 H 1.089272 2.240733 3.344017 2.101674 0.000000 6 H 2.091310 3.311488 2.241840 1.091359 2.332599 7 H 3.407948 3.695549 1.104189 2.224566 4.253212 8 H 2.198351 1.135922 3.729955 3.383687 2.548823 9 S 2.736905 1.837812 2.669774 3.059711 3.742307 10 O 2.906259 2.590706 1.433914 2.423348 3.983062 11 O 3.902816 2.629389 3.599355 4.278495 4.821921 12 C 2.754895 2.447318 1.529182 2.367159 3.437538 13 C 4.064213 3.793923 2.562483 3.512132 4.603017 14 H 4.480944 4.435863 3.277166 3.915958 4.801141 15 H 4.933760 4.470887 3.154562 4.356068 5.572830 16 C 2.389144 1.556040 2.478678 2.762245 2.921698 17 C 3.503244 2.576414 3.810587 4.051614 3.738424 18 H 4.345359 3.168732 4.488298 4.918317 4.665727 19 H 3.902765 3.283399 4.459958 4.477852 3.851199 6 7 8 9 10 6 H 0.000000 7 H 2.607166 0.000000 8 H 4.211947 4.831389 0.000000 9 S 4.149970 3.532436 2.455459 0.000000 10 O 3.396343 1.977143 3.609986 1.661939 0.000000 11 O 5.342664 4.385545 2.930676 1.420368 2.562249 12 C 2.912003 2.248135 3.436330 3.104163 2.423116 13 C 3.759932 2.767965 4.693532 4.371447 3.500740 14 H 3.877256 3.399468 5.269132 5.276726 4.417346 15 H 4.692895 3.169291 5.349394 4.710367 3.785839 16 C 3.439593 3.463122 2.238539 2.792797 2.935653 17 C 4.588233 4.720673 2.719140 3.865757 4.228233 18 H 5.554077 5.365694 3.138073 4.110168 4.645080 19 H 4.800167 5.325820 3.311364 4.795005 5.091481 11 12 13 14 15 11 O 0.000000 12 C 3.586238 0.000000 13 C 4.614153 1.399318 0.000000 14 H 5.599950 2.178749 1.080707 0.000000 15 H 4.701001 2.181200 1.082892 1.825709 0.000000 16 C 3.121900 1.421682 2.487742 3.086018 3.192948 17 C 3.807603 2.506303 3.028218 3.400741 3.600946 18 H 3.666804 3.204125 3.587697 4.071149 3.882557 19 H 4.845806 3.127247 3.436556 3.478611 4.120124 16 17 18 19 16 C 0.000000 17 C 1.379754 0.000000 18 H 2.160071 1.073048 0.000000 19 H 2.160672 1.067495 1.790591 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 -0.021210 -0.833270 1.784569 2 6 0 -0.419462 0.433796 1.097969 3 6 0 0.440038 -1.387979 -0.536608 4 6 0 0.422988 -1.798935 0.912838 5 1 0 0.476692 -0.783428 2.752103 6 1 0 1.232591 -2.430184 1.283149 7 1 0 0.717606 -2.174807 -1.259859 8 1 0 -0.782824 1.228565 1.823661 9 16 0 -1.743708 0.093101 -0.129978 10 8 0 -0.875512 -1.036390 -0.985856 11 8 0 -1.941214 1.290716 -0.867646 12 6 0 1.327282 -0.142675 -0.516321 13 6 0 2.457385 -0.023185 -1.332826 14 1 0 3.459371 -0.187157 -0.962602 15 1 0 2.394712 0.273447 -2.372411 16 6 0 0.889776 0.870840 0.379534 17 6 0 1.480579 2.099172 0.593714 18 1 0 1.156285 2.996446 0.102629 19 1 0 2.314440 2.246316 1.243769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4321651 1.0536866 0.9380849 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 352.1948544560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999615 0.026931 -0.001414 -0.006562 Ang= 3.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137927697205 A.U. after 20 cycles NFock= 19 Conv=0.56D-08 -V/T= 1.0040 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 0.006522277 0.038323633 -0.024083907 2 6 0.010196579 -0.021388247 -0.005153985 3 6 0.011387551 0.005440656 0.018531289 4 6 0.011725159 -0.027276218 -0.030992241 5 1 -0.001789089 -0.014286135 0.019946032 6 1 -0.009306689 0.009368813 0.019825387 7 1 -0.000875418 0.002388924 -0.003945869 8 1 -0.002449905 0.013352918 -0.001773211 9 16 -0.027414216 -0.010324287 0.005524440 10 8 -0.008163332 0.014116617 0.005497138 11 8 0.035659074 0.001334314 -0.001326090 12 6 -0.004539201 0.022284941 -0.036533625 13 6 -0.006901056 -0.011453615 0.019359776 14 1 0.014336050 -0.013813825 -0.006068928 15 1 -0.015388469 0.010437102 0.009614013 16 6 -0.006334511 -0.020115474 -0.002006573 17 6 -0.005838842 0.001531171 0.014050246 18 1 -0.000756880 -0.018434558 0.010262790 19 1 -0.000069082 0.018513270 -0.010726681 ------------------------------------------------------------------- Cartesian Forces: Max 0.038323633 RMS 0.015519627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035697125 RMS 0.008258421 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= -5.09D-02 DEPred=-5.48D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 8.4853D-01 2.1719D+00 Trust test= 9.30D-01 RLast= 7.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00554 0.00685 0.01049 0.01187 0.01396 Eigenvalues --- 0.01990 0.02157 0.03043 0.03069 0.03071 Eigenvalues --- 0.03076 0.05292 0.05734 0.06470 0.07055 Eigenvalues --- 0.08600 0.09605 0.10757 0.11026 0.11879 Eigenvalues --- 0.12282 0.13771 0.14800 0.15978 0.15999 Eigenvalues --- 0.16000 0.16005 0.18833 0.20994 0.23813 Eigenvalues --- 0.24994 0.27061 0.27293 0.27991 0.28847 Eigenvalues --- 0.29465 0.30174 0.31111 0.31443 0.31493 Eigenvalues --- 0.31583 0.33690 0.33872 0.33875 0.33875 Eigenvalues --- 0.37819 0.44798 0.53794 0.60329 0.62360 Eigenvalues --- 0.67422 RFO step: Lambda=-6.49107690D-02 EMin= 5.53916974D-03 Quartic linear search produced a step of 0.75809. Iteration 1 RMS(Cart)= 0.08668014 RMS(Int)= 0.03058059 Iteration 2 RMS(Cart)= 0.03311755 RMS(Int)= 0.00533972 Iteration 3 RMS(Cart)= 0.00126996 RMS(Int)= 0.00518051 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00518050 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00518050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82543 -0.00428 -0.01238 -0.01849 -0.02883 2.79660 R2 2.59776 -0.01109 0.10474 -0.15574 -0.04685 2.55091 R3 2.05843 -0.00147 0.00537 -0.01635 -0.01098 2.04744 R4 2.14658 -0.01338 -0.01925 -0.02723 -0.04648 2.10010 R5 3.47296 0.00453 0.11192 0.02564 0.13772 3.61068 R6 2.94049 -0.01239 -0.00884 -0.02949 -0.03916 2.90133 R7 2.84720 0.00367 0.01475 -0.00650 0.00977 2.85697 R8 2.08661 0.00217 -0.00074 0.00267 0.00194 2.08855 R9 2.70971 0.00187 -0.04201 0.00599 -0.03711 2.67260 R10 2.88973 0.00367 0.02191 0.00175 0.02247 2.91221 R11 2.06237 -0.00188 0.00987 -0.01979 -0.00992 2.05245 R12 3.14061 0.00926 0.06662 0.01663 0.08156 3.22217 R13 2.68411 0.03570 -0.08916 0.07654 -0.01262 2.67149 R14 2.64433 -0.02775 0.00908 -0.03513 -0.02605 2.61828 R15 2.68659 0.01492 -0.00496 0.02410 0.01655 2.70314 R16 2.04224 -0.00236 -0.01257 -0.00418 -0.01675 2.02549 R17 2.04637 -0.00307 -0.01219 -0.00592 -0.01812 2.02825 R18 2.60736 -0.01414 0.01666 -0.02034 -0.00368 2.60368 R19 2.02777 0.00143 -0.00931 0.00303 -0.00628 2.02148 R20 2.01727 0.00284 -0.00988 0.00606 -0.00382 2.01346 A1 1.97161 0.00609 0.00563 0.03284 0.03600 2.00761 A2 2.08389 -0.00308 0.03140 0.01798 0.02243 2.10632 A3 2.03499 0.00387 0.06791 0.03111 0.07467 2.10966 A4 1.96575 0.00353 0.01177 0.02431 0.03398 1.99973 A5 1.91948 -0.00223 0.00387 -0.01729 -0.01211 1.90737 A6 1.79870 0.00032 -0.01500 0.00547 -0.00842 1.79028 A7 1.90294 -0.00181 -0.00430 -0.01108 -0.01573 1.88721 A8 1.94722 0.00059 0.01884 0.00444 0.02225 1.96947 A9 1.92820 -0.00033 -0.01569 -0.00547 -0.02121 1.90699 A10 2.02485 0.00150 0.02105 0.00656 0.02524 2.05009 A11 1.93681 -0.00037 0.00713 -0.00537 0.00235 1.93916 A12 1.78844 -0.00145 -0.02408 -0.00118 -0.02297 1.76547 A13 1.77229 -0.00201 -0.02945 -0.00719 -0.03616 1.73613 A14 2.02989 0.00072 0.03937 -0.00256 0.03551 2.06540 A15 1.91431 0.00179 -0.01404 0.01019 -0.00419 1.91011 A16 2.00656 0.00062 -0.00456 0.01924 0.01273 2.01929 A17 2.01623 0.00598 0.07039 0.03843 0.08563 2.10186 A18 2.06666 -0.00004 0.03560 0.02441 0.03456 2.10122 A19 1.66460 0.00118 -0.02731 -0.00361 -0.03092 1.63368 A20 1.86596 0.00156 -0.01051 0.00993 -0.00055 1.86541 A21 1.95867 0.00142 0.00154 0.00998 0.01031 1.96898 A22 2.07667 -0.00331 0.04169 -0.01704 0.02416 2.10082 A23 2.12985 -0.00544 -0.02844 -0.01269 -0.04093 2.08892 A24 1.99365 -0.00562 0.01935 -0.01935 -0.00067 1.99298 A25 2.15957 0.01106 0.00901 0.03199 0.04108 2.20065 A26 2.13641 -0.00110 -0.00511 -0.00351 -0.00864 2.12776 A27 2.13746 -0.00060 -0.00335 -0.00209 -0.00547 2.13199 A28 2.00876 0.00169 0.00826 0.00561 0.01385 2.02261 A29 1.92798 0.00345 0.02082 0.00256 0.02290 1.95088 A30 2.13963 -0.00886 -0.03519 -0.01927 -0.05441 2.08522 A31 2.21518 0.00541 0.01408 0.01658 0.03058 2.24576 A32 2.14596 -0.00055 0.00022 -0.00292 -0.00271 2.14325 A33 2.15522 -0.00149 -0.00137 -0.00512 -0.00649 2.14873 A34 1.98177 0.00204 0.00109 0.00804 0.00912 1.99090 D1 -3.13887 -0.00197 -0.01098 -0.00708 -0.01788 3.12643 D2 1.01795 -0.00048 -0.01616 0.00283 -0.01210 1.00585 D3 -1.03810 0.00075 0.00844 0.01409 0.02185 -1.01626 D4 -0.64599 0.00980 0.14520 0.12528 0.26991 -0.37608 D5 -2.77235 0.01129 0.14002 0.13519 0.27569 -2.49666 D6 1.45478 0.01252 0.16461 0.14646 0.30964 1.76442 D7 0.01539 -0.00149 -0.00233 -0.01089 -0.01271 0.00268 D8 2.52000 0.00787 0.13294 0.11568 0.25818 2.77818 D9 -2.49681 -0.01012 -0.13684 -0.13405 -0.28043 -2.77724 D10 0.00780 -0.00076 -0.00157 -0.00748 -0.00954 -0.00174 D11 -0.99358 0.00383 0.01002 0.02652 0.03416 -0.95942 D12 -3.00407 0.00147 0.02215 0.01473 0.03478 -2.96930 D13 3.12628 0.00209 -0.00436 0.01493 0.01017 3.13646 D14 1.11579 -0.00027 0.00777 0.00314 0.01079 1.12658 D15 0.98043 0.00278 -0.01480 0.02036 0.00632 0.98675 D16 -1.03007 0.00042 -0.00267 0.00857 0.00694 -1.02313 D17 1.02246 -0.00392 0.00511 -0.03645 -0.02918 0.99329 D18 -2.14733 -0.00395 -0.01323 -0.04067 -0.05149 -2.19883 D19 3.13589 0.00078 0.01979 -0.00199 0.01819 -3.12911 D20 -0.03391 0.00075 0.00146 -0.00621 -0.00413 -0.03804 D21 -1.02745 -0.00135 0.01653 -0.01686 -0.00165 -1.02910 D22 2.08594 -0.00138 -0.00181 -0.02107 -0.02396 2.06197 D23 -3.06052 0.00139 0.03026 0.00417 0.03447 -3.02605 D24 0.73743 -0.01057 -0.12472 -0.13156 -0.25595 0.48149 D25 -1.05014 -0.00050 0.01121 -0.00469 0.00576 -1.04438 D26 2.74782 -0.01246 -0.14378 -0.14043 -0.28466 2.46316 D27 0.99209 0.00062 -0.01520 0.00410 -0.01035 0.98173 D28 -1.49314 -0.01134 -0.17018 -0.13164 -0.30077 -1.79391 D29 0.92835 -0.00096 -0.00850 -0.00709 -0.01324 0.91511 D30 3.09078 -0.00058 0.00249 -0.00634 -0.00378 3.08700 D31 -1.03515 -0.00002 0.02468 -0.00848 0.01534 -1.01980 D32 2.18826 0.00235 0.02029 0.02300 0.04101 2.22927 D33 -0.96932 0.00215 0.00372 0.01934 0.02093 -0.94840 D34 -0.03912 0.00108 -0.01348 0.01713 0.00262 -0.03650 D35 3.08649 0.00088 -0.03005 0.01347 -0.01747 3.06902 D36 -2.03667 0.00195 0.00883 0.02070 0.03019 -2.00647 D37 1.08894 0.00174 -0.00773 0.01703 0.01011 1.09905 D38 0.03596 -0.00151 -0.00166 -0.00982 -0.01163 0.02434 D39 1.96867 0.00114 -0.02615 0.00204 -0.02436 1.94431 D40 -1.76010 -0.01801 -0.10205 -0.18329 -0.28558 -2.04568 D41 1.41928 -0.01802 -0.09398 -0.18361 -0.27782 1.14146 D42 1.39903 -0.01761 -0.08387 -0.17875 -0.26239 1.13664 D43 -1.70478 -0.01763 -0.07580 -0.17906 -0.25463 -1.95942 D44 -0.01556 0.00102 -0.00216 0.00739 0.00477 -0.01078 D45 -3.12742 0.00134 0.01731 0.01257 0.03139 -3.09603 D46 3.10974 0.00064 -0.01890 0.00317 -0.01771 3.09203 D47 -0.00213 0.00096 0.00056 0.00836 0.00891 0.00678 D48 -1.42725 0.01793 0.09520 0.18423 0.27954 -1.14771 D49 1.73896 0.01786 0.09894 0.18410 0.28315 2.02211 D50 1.68129 0.01780 0.07370 0.17890 0.25249 1.93377 D51 -1.43569 0.01774 0.07744 0.17877 0.25610 -1.17958 Item Value Threshold Converged? Maximum Force 0.035697 0.000450 NO RMS Force 0.008258 0.000300 NO Maximum Displacement 0.510410 0.001800 NO RMS Displacement 0.114466 0.001200 NO Predicted change in Energy=-5.849959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201456 0.580633 -0.181905 2 6 0 0.271041 0.446439 -0.119910 3 6 0 -0.604834 2.927278 -0.059383 4 6 0 -1.661136 1.849429 -0.149618 5 1 0 -1.813843 -0.222794 -0.573532 6 1 0 -2.655246 2.083880 -0.518964 7 1 0 -0.949288 3.967915 0.081768 8 1 0 0.640553 -0.601591 -0.131696 9 16 0 0.914742 1.285928 1.471206 10 8 0 0.174950 2.779404 1.111194 11 8 0 2.323928 1.333498 1.368952 12 6 0 0.257797 2.603448 -1.294660 13 6 0 0.542765 3.600853 -2.213179 14 1 0 0.211365 3.545302 -3.230988 15 1 0 1.142133 4.454893 -1.961469 16 6 0 0.732075 1.254723 -1.341107 17 6 0 1.557118 0.663827 -2.273040 18 1 0 2.558340 0.359859 -2.050629 19 1 0 1.265034 0.491923 -3.283176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479898 0.000000 3 C 2.424399 2.631612 0.000000 4 C 1.349886 2.388006 1.511845 0.000000 5 H 1.083460 2.236155 3.413064 2.120644 0.000000 6 H 2.118222 3.376923 2.264227 1.086111 2.455948 7 H 3.406874 3.732381 1.105214 2.246831 4.328847 8 H 2.189331 1.111326 3.742878 3.362379 2.522452 9 S 2.776420 1.910691 2.710321 3.095117 3.728589 10 O 2.898481 2.639616 1.414278 2.413651 3.975776 11 O 3.924321 2.686620 3.627386 4.295693 4.828710 12 C 2.731194 2.456196 1.541074 2.358383 3.577619 13 C 4.036101 3.795515 2.531704 3.490409 4.781456 14 H 4.481321 4.391506 3.332749 3.984607 5.036079 15 H 4.865095 4.496426 3.000573 4.234332 5.704816 16 C 2.353017 1.535317 2.495512 2.738756 3.042027 17 C 3.462586 2.517385 3.833735 4.033824 3.877861 18 H 4.204395 2.994480 4.534575 4.861753 4.651590 19 H 3.963499 3.316074 4.451988 4.497164 4.163229 6 7 8 9 10 6 H 0.000000 7 H 2.611659 0.000000 8 H 4.268960 4.842886 0.000000 9 S 4.164410 3.549394 2.491426 0.000000 10 O 3.339338 1.932922 3.632174 1.705101 0.000000 11 O 5.377683 4.394422 2.971577 1.413692 2.602920 12 C 3.058999 2.283283 3.430927 3.133281 2.413703 13 C 3.924137 2.761836 4.690701 4.367142 3.444056 14 H 4.208122 3.535544 5.194857 5.264042 4.409362 15 H 4.703469 2.964120 5.400712 4.677318 3.630974 16 C 3.582927 3.494706 2.217421 2.818412 2.940888 17 C 4.778844 4.769087 2.650799 3.849550 4.223636 18 H 5.700853 5.465221 2.878299 3.995290 4.640245 19 H 5.054086 5.320582 3.393756 4.832939 5.072607 11 12 13 14 15 11 O 0.000000 12 C 3.602291 0.000000 13 C 4.598381 1.385533 0.000000 14 H 5.523989 2.153744 1.071843 0.000000 15 H 4.715025 2.157437 1.073305 1.818066 0.000000 16 C 3.143982 1.430439 2.510114 3.014887 3.285436 17 C 3.781609 2.531322 3.107831 3.321387 3.826417 18 H 3.563209 3.301163 3.820079 4.128994 4.333924 19 H 4.844771 3.070384 3.366305 3.230490 4.179371 16 17 18 19 16 C 0.000000 17 C 1.377808 0.000000 18 H 2.153937 1.069723 0.000000 19 H 2.153495 1.065476 1.791439 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 0.046936 -0.744195 1.808716 2 6 0 -0.392795 0.486115 1.113681 3 6 0 0.503216 -1.408544 -0.477802 4 6 0 0.506682 -1.723140 1.000945 5 1 0 0.308825 -0.721838 2.859810 6 1 0 1.149785 -2.504698 1.394928 7 1 0 0.766693 -2.225989 -1.173403 8 1 0 -0.783944 1.281199 1.784419 9 16 0 -1.760212 0.044900 -0.145780 10 8 0 -0.804878 -1.126140 -0.935318 11 8 0 -1.978519 1.197168 -0.935176 12 6 0 1.347429 -0.119687 -0.510364 13 6 0 2.431564 -0.031026 -1.368556 14 1 0 3.432897 0.089902 -1.005851 15 1 0 2.317350 -0.037847 -2.435745 16 6 0 0.873269 0.913647 0.357707 17 6 0 1.365128 2.189590 0.526225 18 1 0 0.835263 3.061887 0.205838 19 1 0 2.315128 2.394211 0.963113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4072347 1.0519207 0.9382375 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 351.7381922343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 0.022415 -0.000774 -0.016899 Ang= 3.22 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) = 0.778683688313E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0023 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 -0.003057527 0.010096697 -0.009369741 2 6 0.021260019 -0.001097328 0.012307969 3 6 0.012741431 -0.004566351 0.004354875 4 6 -0.004103991 -0.002681523 -0.015677676 5 1 0.000491218 -0.007645188 0.011983272 6 1 -0.001676920 0.005924245 0.012360903 7 1 -0.003230379 0.002056095 -0.008558476 8 1 -0.000403483 0.004267365 -0.000936449 9 16 -0.048280676 -0.003331855 -0.017313786 10 8 0.007586263 -0.002705163 0.021645585 11 8 0.038195410 0.001873259 -0.002433239 12 6 -0.007788858 0.040944753 -0.032603274 13 6 -0.007709718 -0.024950146 0.021731723 14 1 0.016338380 -0.009256029 -0.007638946 15 1 -0.016200281 0.011760481 0.006098670 16 6 0.011016654 -0.032706705 -0.010870068 17 6 -0.016489743 0.013177052 0.017241703 18 1 -0.003799381 -0.019499733 0.007594986 19 1 0.005111580 0.018340075 -0.009918032 ------------------------------------------------------------------- Cartesian Forces: Max 0.048280676 RMS 0.015776981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038312709 RMS 0.008314809 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= -6.01D-02 DEPred=-5.85D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 1.4270D+00 3.4091D+00 Trust test= 1.03D+00 RLast= 1.14D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00520 0.00602 0.01057 0.01124 0.01208 Eigenvalues --- 0.01484 0.01724 0.02996 0.03069 0.03072 Eigenvalues --- 0.03077 0.05167 0.05515 0.06538 0.07182 Eigenvalues --- 0.08634 0.09612 0.11017 0.11613 0.12537 Eigenvalues --- 0.13887 0.14597 0.14639 0.15975 0.16000 Eigenvalues --- 0.16003 0.16018 0.18850 0.20671 0.22863 Eigenvalues --- 0.24987 0.26348 0.27171 0.27858 0.28823 Eigenvalues --- 0.29583 0.30566 0.31026 0.31441 0.31503 Eigenvalues --- 0.31607 0.33783 0.33874 0.33875 0.34053 Eigenvalues --- 0.38660 0.44777 0.55074 0.60276 0.60964 Eigenvalues --- 0.65906 RFO step: Lambda=-3.93439711D-02 EMin= 5.20235171D-03 Quartic linear search produced a step of 1.34130. Iteration 1 RMS(Cart)= 0.10463886 RMS(Int)= 0.09271380 Iteration 2 RMS(Cart)= 0.08027060 RMS(Int)= 0.02820627 Iteration 3 RMS(Cart)= 0.03115782 RMS(Int)= 0.01105260 Iteration 4 RMS(Cart)= 0.00141471 RMS(Int)= 0.01096926 Iteration 5 RMS(Cart)= 0.00000240 RMS(Int)= 0.01096926 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.01096926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79660 0.00599 -0.03866 0.04584 0.01200 2.80860 R2 2.55091 0.00424 -0.06283 0.05806 0.00479 2.55571 R3 2.04744 0.00106 -0.01473 0.01048 -0.00425 2.04320 R4 2.10010 -0.00415 -0.06234 0.00005 -0.06229 2.03781 R5 3.61068 -0.01513 0.18473 -0.04458 0.13995 3.75063 R6 2.90133 -0.00386 -0.05253 0.00021 -0.05522 2.84611 R7 2.85697 0.00224 0.01310 0.00751 0.02428 2.88125 R8 2.08855 0.00185 0.00260 0.00506 0.00766 2.09621 R9 2.67260 0.01381 -0.04977 0.06176 0.01082 2.68342 R10 2.91221 0.00013 0.03014 -0.00600 0.02128 2.93348 R11 2.05245 -0.00139 -0.01330 -0.00071 -0.01401 2.03844 R12 3.22217 -0.00711 0.10940 -0.01837 0.08861 3.31078 R13 2.67149 0.03831 -0.01692 0.08333 0.06641 2.73790 R14 2.61828 -0.03110 -0.03494 -0.06551 -0.10046 2.51782 R15 2.70314 0.01802 0.02219 0.05440 0.06938 2.77252 R16 2.02549 0.00268 -0.02247 0.01584 -0.00663 2.01886 R17 2.02825 0.00174 -0.02430 0.01255 -0.01175 2.01651 R18 2.60368 -0.02433 -0.00493 -0.05487 -0.05980 2.54388 R19 2.02148 0.00356 -0.00843 0.01338 0.00496 2.02644 R20 2.01346 0.00504 -0.00512 0.01809 0.01297 2.02643 A1 2.00761 0.00082 0.04829 -0.00579 0.03817 2.04579 A2 2.10632 -0.00358 0.03009 -0.02998 -0.05048 2.05584 A3 2.10966 0.00417 0.10015 0.02127 0.07161 2.18127 A4 1.99973 0.00141 0.04558 0.00183 0.04118 2.04091 A5 1.90737 -0.00397 -0.01624 -0.03575 -0.05045 1.85692 A6 1.79028 0.00461 -0.01129 0.05244 0.04330 1.83358 A7 1.88721 -0.00016 -0.02110 0.00363 -0.01615 1.87105 A8 1.96947 0.00013 0.02985 0.00592 0.02966 1.99913 A9 1.90699 -0.00222 -0.02845 -0.03037 -0.05805 1.84894 A10 2.05009 -0.00304 0.03385 -0.03476 -0.00524 2.04485 A11 1.93916 -0.00288 0.00315 -0.01493 -0.01095 1.92820 A12 1.76547 0.00633 -0.03081 0.05779 0.03286 1.79833 A13 1.73613 0.00317 -0.04850 0.03790 -0.00995 1.72618 A14 2.06540 -0.00394 0.04763 -0.04464 -0.00112 2.06428 A15 1.91011 -0.00019 -0.00562 -0.00488 -0.01038 1.89973 A16 2.01929 -0.00135 0.01708 -0.01415 -0.00354 2.01575 A17 2.10186 0.00583 0.11485 0.03094 0.09541 2.19727 A18 2.10122 -0.00290 0.04636 -0.02670 -0.03112 2.07010 A19 1.63368 0.00983 -0.04147 0.04519 0.00151 1.63519 A20 1.86541 -0.00077 -0.00073 -0.00801 -0.00828 1.85713 A21 1.96898 -0.00195 0.01383 -0.01474 -0.00285 1.96613 A22 2.10082 -0.00742 0.03240 -0.04229 -0.01159 2.08923 A23 2.08892 0.00088 -0.05490 0.01683 -0.03790 2.05102 A24 1.99298 -0.00530 -0.00090 -0.01705 -0.01874 1.97423 A25 2.20065 0.00441 0.05510 0.00018 0.05522 2.25588 A26 2.12776 0.00042 -0.01159 0.00852 -0.00309 2.12467 A27 2.13199 0.00000 -0.00734 0.00085 -0.00650 2.12549 A28 2.02261 -0.00040 0.01857 -0.00898 0.00958 2.03219 A29 1.95088 0.00143 0.03071 0.00854 0.03848 1.98936 A30 2.08522 0.00111 -0.07298 0.02326 -0.04960 2.03562 A31 2.24576 -0.00255 0.04102 -0.03138 0.00966 2.25543 A32 2.14325 -0.00089 -0.00364 -0.00782 -0.01147 2.13178 A33 2.14873 -0.00058 -0.00870 0.00236 -0.00636 2.14238 A34 1.99090 0.00147 0.01224 0.00543 0.01766 2.00855 D1 3.12643 -0.00092 -0.02399 0.00446 -0.01665 3.10978 D2 1.00585 0.00129 -0.01623 0.02531 0.01495 1.02080 D3 -1.01626 0.00318 0.02930 0.04876 0.08130 -0.93495 D4 -0.37608 0.00410 0.36203 -0.03289 0.31972 -0.05636 D5 -2.49666 0.00631 0.36979 -0.01203 0.35132 -2.14534 D6 1.76442 0.00821 0.41532 0.01141 0.41767 2.18209 D7 0.00268 -0.00113 -0.01705 -0.01637 -0.03309 -0.03041 D8 2.77818 0.00275 0.34630 -0.05114 0.32074 3.09892 D9 -2.77724 -0.00441 -0.37615 0.03260 -0.36826 3.13769 D10 -0.00174 -0.00054 -0.01279 -0.00216 -0.01442 -0.01616 D11 -0.95942 0.00011 0.04582 -0.01558 0.02268 -0.93674 D12 -2.96930 -0.00124 0.04665 -0.01465 0.02691 -2.94238 D13 3.13646 0.00104 0.01365 0.00295 0.01383 -3.13290 D14 1.12658 -0.00030 0.01447 0.00388 0.01806 1.14464 D15 0.98675 0.00236 0.00848 0.01221 0.02160 1.00835 D16 -1.02313 0.00102 0.00930 0.01313 0.02583 -0.99730 D17 0.99329 -0.00405 -0.03913 -0.04255 -0.08083 0.91246 D18 -2.19883 -0.00423 -0.06907 -0.03545 -0.10287 -2.30170 D19 -3.12911 0.00076 0.02439 -0.00264 0.02174 -3.10737 D20 -0.03804 0.00058 -0.00554 0.00446 -0.00030 -0.03834 D21 -1.02910 -0.00089 -0.00221 -0.01521 -0.01987 -1.04896 D22 2.06197 -0.00108 -0.03214 -0.00811 -0.04191 2.02006 D23 -3.02605 -0.00134 0.04623 -0.04083 0.00119 -3.02486 D24 0.48149 -0.00719 -0.34330 -0.01904 -0.35344 0.12804 D25 -1.04438 -0.00131 0.00772 -0.02505 -0.02283 -1.06721 D26 2.46316 -0.00715 -0.38181 -0.00326 -0.37747 2.08569 D27 0.98173 0.00063 -0.01388 -0.00634 -0.02209 0.95965 D28 -1.79391 -0.00521 -0.40342 0.01545 -0.37672 -2.17063 D29 0.91511 0.00422 -0.01776 0.04374 0.03243 0.94755 D30 3.08700 0.00117 -0.00507 0.01819 0.01577 3.10278 D31 -1.01980 -0.00172 0.02058 -0.01472 0.00470 -1.01510 D32 2.22927 0.00063 0.05501 0.00180 0.05366 2.28293 D33 -0.94840 0.00034 0.02807 0.00047 0.02728 -0.92112 D34 -0.03650 0.00199 0.00351 0.02976 0.03234 -0.00416 D35 3.06902 0.00170 -0.02343 0.02843 0.00596 3.07499 D36 -2.00647 0.00045 0.04050 0.01172 0.05329 -1.95318 D37 1.09905 0.00016 0.01356 0.01039 0.02691 1.12596 D38 0.02434 -0.00157 -0.01559 -0.00797 -0.02319 0.00115 D39 1.94431 0.00178 -0.03267 0.00119 -0.03227 1.91205 D40 -2.04568 -0.01754 -0.38304 -0.11820 -0.50153 -2.54720 D41 1.14146 -0.01819 -0.37264 -0.12867 -0.50159 0.63987 D42 1.13664 -0.01699 -0.35194 -0.11639 -0.46805 0.66858 D43 -1.95942 -0.01763 -0.34154 -0.12686 -0.46812 -2.42753 D44 -0.01078 0.00072 0.00640 0.01442 0.02045 0.00967 D45 -3.09603 0.00078 0.04211 0.00434 0.04787 -3.04816 D46 3.09203 0.00031 -0.02375 0.01336 -0.01231 3.07972 D47 0.00678 0.00036 0.01195 0.00328 0.01511 0.02189 D48 -1.14771 0.01780 0.37494 0.11958 0.49422 -0.65349 D49 2.02211 0.01762 0.37979 0.12126 0.50075 2.52287 D50 1.93377 0.01774 0.33866 0.12974 0.46871 2.40248 D51 -1.17958 0.01756 0.34351 0.13143 0.47524 -0.70434 Item Value Threshold Converged? Maximum Force 0.038313 0.000450 NO RMS Force 0.008315 0.000300 NO Maximum Displacement 0.838002 0.001800 NO RMS Displacement 0.198505 0.001200 NO Predicted change in Energy=-7.083953D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224540 0.579887 -0.219545 2 6 0 0.250520 0.398851 -0.238445 3 6 0 -0.626983 2.938984 -0.139579 4 6 0 -1.691634 1.848762 -0.190766 5 1 0 -1.841778 -0.307188 -0.253237 6 1 0 -2.729734 2.141167 -0.211645 7 1 0 -0.976925 3.982348 -0.000284 8 1 0 0.618406 -0.614789 -0.230797 9 16 0 0.944952 1.287713 1.394623 10 8 0 0.158272 2.811682 1.036680 11 8 0 2.384398 1.353894 1.243826 12 6 0 0.260858 2.619551 -1.372235 13 6 0 0.549111 3.623138 -2.199847 14 1 0 0.654817 3.471130 -3.252016 15 1 0 0.726778 4.612837 -1.842621 16 6 0 0.731914 1.230320 -1.398293 17 6 0 1.587752 0.637478 -2.251659 18 1 0 2.348087 -0.040992 -1.917749 19 1 0 1.581764 0.830074 -3.306544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486247 0.000000 3 C 2.434914 2.689249 0.000000 4 C 1.352423 2.424144 1.524692 0.000000 5 H 1.081212 2.208262 3.467892 2.162074 0.000000 6 H 2.168702 3.452289 2.250171 1.078698 2.604733 7 H 3.418498 3.795365 1.109266 2.258159 4.383158 8 H 2.196321 1.078362 3.766778 3.377420 2.479441 9 S 2.795220 1.984748 2.747991 3.127270 3.609019 10 O 2.910529 2.730606 1.420005 2.419915 3.923192 11 O 3.970513 2.768153 3.673518 4.349366 4.781313 12 C 2.774045 2.493410 1.552333 2.408778 3.773464 13 C 4.040892 3.785800 2.469001 3.493674 4.995308 14 H 4.592074 4.322495 3.407852 4.184395 5.431514 15 H 4.765155 4.534080 2.744960 4.027090 5.773237 16 C 2.374915 1.506097 2.520019 2.777441 3.209202 17 C 3.470128 2.428613 3.829211 4.058184 4.080167 18 H 4.004128 2.722739 4.570906 4.782570 4.516240 19 H 4.179413 3.372150 4.399515 4.632594 4.726171 6 7 8 9 10 6 H 0.000000 7 H 2.550875 0.000000 8 H 4.336554 4.871538 0.000000 9 S 4.100220 3.591718 2.523516 0.000000 10 O 3.216907 1.932466 3.682244 1.751991 0.000000 11 O 5.375179 4.444669 3.028028 1.448836 2.669025 12 C 3.243372 2.295990 3.448431 3.145994 2.418741 13 C 4.110963 2.701091 4.673541 4.304778 3.359512 14 H 4.740026 3.673920 5.081715 5.142252 4.367418 15 H 4.551562 2.587340 5.471544 4.645837 3.443506 16 C 3.771046 3.528203 2.186403 2.801617 2.959537 17 C 5.006338 4.778537 2.567429 3.759172 4.193298 18 H 5.784192 5.560543 2.483313 3.834847 4.654211 19 H 5.466844 5.235941 3.532126 4.766124 4.981635 11 12 13 14 15 11 O 0.000000 12 C 3.599317 0.000000 13 C 4.514048 1.332373 0.000000 14 H 5.261819 2.100945 1.068336 0.000000 15 H 4.784827 2.100366 1.067089 1.815232 0.000000 16 C 3.118776 1.467152 2.530116 2.909204 3.411580 17 C 3.655997 2.542173 3.161586 3.146532 4.088040 18 H 3.455804 3.425288 4.091667 4.120975 4.928733 19 H 4.650213 2.947638 3.176847 2.799532 4.145282 16 17 18 19 16 C 0.000000 17 C 1.346163 0.000000 18 H 2.120868 1.072347 0.000000 19 H 2.126938 1.072339 1.809630 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 0.030310 -0.785584 1.818280 2 6 0 -0.403759 0.479931 1.170988 3 6 0 0.636531 -1.386245 -0.462183 4 6 0 0.576010 -1.732347 1.021474 5 1 0 -0.091410 -0.871629 2.889168 6 1 0 0.970564 -2.682129 1.346788 7 1 0 0.972484 -2.184657 -1.155107 8 1 0 -0.865820 1.219562 1.805268 9 16 0 -1.737505 -0.025590 -0.209155 10 8 0 -0.670514 -1.182753 -0.978554 11 8 0 -1.956340 1.155777 -1.018851 12 6 0 1.397198 -0.033118 -0.475350 13 6 0 2.419692 0.090001 -1.320671 14 1 0 3.282761 0.670921 -1.077803 15 1 0 2.402591 -0.352320 -2.291618 16 6 0 0.805426 0.969016 0.417997 17 6 0 1.137234 2.262999 0.584325 18 1 0 0.397914 3.034370 0.675538 19 1 0 2.153983 2.603195 0.604326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3557776 1.0686966 0.9467164 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 351.0470544079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999478 -0.005072 0.017553 -0.026652 Ang= -3.70 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) = 0.101501866265E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004406528 0.008519902 0.007768724 2 6 0.006314864 0.027739946 0.028108626 3 6 0.010993162 -0.017126573 -0.003893864 4 6 0.006971892 -0.003489090 0.004145347 5 1 -0.001843714 -0.000358772 0.000527891 6 1 0.000257973 -0.000522099 0.000665588 7 1 -0.003146154 -0.000639802 -0.008915992 8 1 0.001565275 -0.009572950 0.000091154 9 16 -0.026249622 0.006429186 -0.033357844 10 8 0.013637358 -0.018540498 0.019807183 11 8 0.000820083 0.000697294 -0.000865152 12 6 -0.014712803 0.003750962 0.009495998 13 6 0.003134998 -0.006612291 -0.005734352 14 1 0.013901606 0.000056636 -0.006198049 15 1 -0.011776745 0.011048433 -0.002001675 16 6 0.005830052 -0.010658236 -0.002826425 17 6 -0.005647662 0.012771006 -0.002662165 18 1 -0.005289606 -0.013221695 -0.002132860 19 1 0.009645570 0.009728643 -0.002022132 ------------------------------------------------------------------- Cartesian Forces: Max 0.033357844 RMS 0.010982492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029847557 RMS 0.006590896 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= -6.77D-02 DEPred=-7.08D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.75D+00 DXNew= 2.4000D+00 5.2618D+00 Trust test= 9.56D-01 RLast= 1.75D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00588 0.00979 0.01007 0.01125 Eigenvalues --- 0.01359 0.01637 0.03062 0.03069 0.03073 Eigenvalues --- 0.03078 0.04945 0.05039 0.06862 0.07505 Eigenvalues --- 0.08617 0.09180 0.11040 0.11828 0.12970 Eigenvalues --- 0.14613 0.15643 0.15990 0.16000 0.16003 Eigenvalues --- 0.16014 0.16073 0.18735 0.20471 0.24723 Eigenvalues --- 0.25585 0.26201 0.27204 0.28007 0.28914 Eigenvalues --- 0.29560 0.30327 0.31156 0.31452 0.31517 Eigenvalues --- 0.31605 0.33792 0.33875 0.33875 0.34204 Eigenvalues --- 0.36189 0.46496 0.55833 0.60622 0.61310 Eigenvalues --- 0.65355 RFO step: Lambda=-2.48171947D-02 EMin= 4.42735199D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.10210386 RMS(Int)= 0.04143437 Iteration 2 RMS(Cart)= 0.05027546 RMS(Int)= 0.00506449 Iteration 3 RMS(Cart)= 0.00365028 RMS(Int)= 0.00365633 Iteration 4 RMS(Cart)= 0.00001442 RMS(Int)= 0.00365630 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00365630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80860 0.00041 0.00571 -0.00747 -0.00031 2.80829 R2 2.55571 -0.01209 0.00228 -0.04738 -0.04165 2.51406 R3 2.04320 0.00133 -0.00202 0.00362 0.00159 2.04479 R4 2.03781 0.00953 -0.02964 0.04703 0.01738 2.05519 R5 3.75063 -0.02985 0.06659 -0.03112 0.03524 3.78587 R6 2.84611 0.00868 -0.02627 0.04748 0.01973 2.86584 R7 2.88125 -0.00618 0.01155 -0.02997 -0.01682 2.86443 R8 2.09621 -0.00073 0.00364 -0.00683 -0.00319 2.09302 R9 2.68342 0.00837 0.00515 0.00924 0.01421 2.69763 R10 2.93348 -0.00563 0.01012 -0.02508 -0.01560 2.91788 R11 2.03844 -0.00040 -0.00667 0.00094 -0.00573 2.03272 R12 3.31078 -0.02492 0.04216 -0.03384 0.00759 3.31837 R13 2.73790 0.00094 0.03160 -0.06446 -0.03286 2.70504 R14 2.51782 0.01318 -0.04780 0.05964 0.01184 2.52966 R15 2.77252 -0.00184 0.03301 -0.04443 -0.01410 2.75842 R16 2.01886 0.00747 -0.00315 0.02291 0.01975 2.03861 R17 2.01651 0.00762 -0.00559 0.02502 0.01943 2.03594 R18 2.54388 -0.00059 -0.02846 0.02254 -0.00591 2.53796 R19 2.02644 0.00395 0.00236 0.00765 0.01001 2.03645 R20 2.02643 0.00368 0.00617 0.00401 0.01018 2.03661 A1 2.04579 -0.00252 0.01816 -0.01661 -0.00042 2.04537 A2 2.05584 0.00262 -0.02402 0.03163 -0.00735 2.04849 A3 2.18127 -0.00013 0.03407 -0.01556 0.00247 2.18375 A4 2.04091 -0.00122 0.01960 -0.01814 -0.00175 2.03916 A5 1.85692 -0.00418 -0.02401 -0.02163 -0.04496 1.81196 A6 1.83358 0.00628 0.02060 0.03725 0.05735 1.89093 A7 1.87105 0.00071 -0.00769 0.00634 -0.00106 1.86999 A8 1.99913 -0.00113 0.01411 -0.00254 0.00852 2.00764 A9 1.84894 -0.00084 -0.02762 -0.00232 -0.02852 1.82042 A10 2.04485 -0.00340 -0.00249 -0.02375 -0.02701 2.01784 A11 1.92820 -0.00525 -0.00521 -0.01964 -0.02554 1.90266 A12 1.79833 0.00875 0.01564 0.03693 0.05446 1.85279 A13 1.72618 0.00435 -0.00474 0.02767 0.02293 1.74911 A14 2.06428 -0.00675 -0.00053 -0.04001 -0.04182 2.02246 A15 1.89973 0.00163 -0.00494 0.01887 0.01456 1.91430 A16 2.01575 0.00085 -0.00168 0.00724 0.00234 2.01810 A17 2.19727 -0.00086 0.04540 -0.02341 0.00410 2.20137 A18 2.07010 0.00000 -0.01481 0.01594 -0.01479 2.05531 A19 1.63519 0.00967 0.00072 0.00689 0.00619 1.64137 A20 1.85713 -0.00193 -0.00394 -0.01060 -0.01427 1.84285 A21 1.96613 -0.00255 -0.00136 -0.00815 -0.00968 1.95645 A22 2.08923 -0.00799 -0.00552 -0.02709 -0.03351 2.05573 A23 2.05102 0.00992 -0.01803 0.04634 0.02846 2.07948 A24 1.97423 -0.00272 -0.00892 0.00007 -0.00927 1.96496 A25 2.25588 -0.00715 0.02628 -0.04569 -0.01931 2.23656 A26 2.12467 0.00234 -0.00147 0.01559 0.01407 2.13875 A27 2.12549 0.00242 -0.00309 0.01736 0.01422 2.13971 A28 2.03219 -0.00471 0.00456 -0.03228 -0.02776 2.00442 A29 1.98936 -0.00411 0.01831 -0.01959 -0.00250 1.98686 A30 2.03562 0.01598 -0.02360 0.07436 0.05130 2.08692 A31 2.25543 -0.01178 0.00460 -0.05333 -0.04820 2.20722 A32 2.13178 0.00182 -0.00546 0.01597 0.01050 2.14228 A33 2.14238 0.00047 -0.00302 0.00581 0.00278 2.14516 A34 2.00855 -0.00227 0.00840 -0.02153 -0.01313 1.99542 D1 3.10978 0.00002 -0.00792 0.00820 0.00166 3.11145 D2 1.02080 0.00302 0.00711 0.02773 0.03667 1.05747 D3 -0.93495 0.00299 0.03869 0.02330 0.06453 -0.87043 D4 -0.05636 -0.00119 0.15213 -0.01496 0.13362 0.07726 D5 -2.14534 0.00182 0.16717 0.00457 0.16863 -1.97671 D6 2.18209 0.00179 0.19874 0.00014 0.19648 2.37857 D7 -0.03041 -0.00010 -0.01575 -0.00269 -0.01833 -0.04874 D8 3.09892 -0.00106 0.15262 -0.02470 0.13685 -3.04741 D9 3.13769 0.00116 -0.17523 0.02159 -0.16149 2.97620 D10 -0.01616 0.00020 -0.00686 -0.00043 -0.00631 -0.02248 D11 -0.93674 -0.00246 0.01079 -0.02291 -0.01424 -0.95097 D12 -2.94238 -0.00278 0.01281 -0.01448 -0.00318 -2.94556 D13 -3.13290 0.00107 0.00658 0.00800 0.01390 -3.11900 D14 1.14464 0.00075 0.00860 0.01643 0.02495 1.16959 D15 1.00835 0.00248 0.01028 0.00886 0.01987 1.02822 D16 -0.99730 0.00216 0.01229 0.01728 0.03093 -0.96637 D17 0.91246 -0.00356 -0.03846 -0.02496 -0.06457 0.84788 D18 -2.30170 -0.00299 -0.04895 -0.00879 -0.05843 -2.36014 D19 -3.10737 -0.00086 0.01035 -0.02032 -0.00980 -3.11717 D20 -0.03834 -0.00029 -0.00014 -0.00415 -0.00366 -0.04200 D21 -1.04896 -0.00119 -0.00945 -0.01547 -0.02532 -1.07428 D22 2.02006 -0.00062 -0.01994 0.00070 -0.01918 2.00088 D23 -3.02486 -0.00286 0.00057 -0.04328 -0.04523 -3.07010 D24 0.12804 -0.00197 -0.16818 -0.02268 -0.18692 -0.05888 D25 -1.06721 -0.00308 -0.01086 -0.03629 -0.04956 -1.11677 D26 2.08569 -0.00219 -0.17962 -0.01568 -0.19125 1.89444 D27 0.95965 0.00112 -0.01051 -0.00360 -0.01553 0.94412 D28 -2.17063 0.00201 -0.17926 0.01700 -0.15722 -2.32785 D29 0.94755 0.00465 0.01543 0.02817 0.04521 0.99276 D30 3.10278 0.00084 0.00750 0.00751 0.01552 3.11830 D31 -1.01510 -0.00389 0.00224 -0.01573 -0.01392 -1.02902 D32 2.28293 0.00068 0.02553 -0.00328 0.02112 2.30404 D33 -0.92112 0.00109 0.01298 0.00581 0.01837 -0.90275 D34 -0.00416 0.00259 0.01539 0.02662 0.04189 0.03773 D35 3.07499 0.00300 0.00284 0.03571 0.03914 3.11413 D36 -1.95318 -0.00020 0.02536 0.00110 0.02720 -1.92598 D37 1.12596 0.00021 0.01281 0.01019 0.02445 1.15041 D38 0.00115 -0.00147 -0.01103 -0.00513 -0.01607 -0.01492 D39 1.91205 0.00034 -0.01535 -0.01540 -0.03103 1.88101 D40 -2.54720 -0.01048 -0.23865 -0.09682 -0.33548 -2.88268 D41 0.63987 -0.01162 -0.23868 -0.11424 -0.35293 0.28694 D42 0.66858 -0.01131 -0.22272 -0.11040 -0.33310 0.33548 D43 -2.42753 -0.01245 -0.22275 -0.12782 -0.35056 -2.77809 D44 0.00967 0.00086 0.00973 0.01357 0.02294 0.03261 D45 -3.04816 -0.00128 0.02278 -0.01189 0.01103 -3.03714 D46 3.07972 0.00212 -0.00586 0.02839 0.02206 3.10178 D47 0.02189 -0.00002 0.00719 0.00293 0.01015 0.03204 D48 -0.65349 0.01111 0.23517 0.10509 0.34020 -0.31329 D49 2.52287 0.01061 0.23828 0.09622 0.33444 2.85731 D50 2.40248 0.01246 0.22303 0.12717 0.35025 2.75273 D51 -0.70434 0.01196 0.22614 0.11830 0.34449 -0.35985 Item Value Threshold Converged? Maximum Force 0.029848 0.000450 NO RMS Force 0.006591 0.000300 NO Maximum Displacement 0.656845 0.001800 NO RMS Displacement 0.138874 0.001200 NO Predicted change in Energy=-2.600870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257884 0.579637 -0.178163 2 6 0 0.211787 0.379150 -0.269369 3 6 0 -0.629888 2.907211 -0.171830 4 6 0 -1.700422 1.834146 -0.161298 5 1 0 -1.871454 -0.298955 -0.028322 6 1 0 -2.720100 2.145093 -0.017675 7 1 0 -0.995552 3.949200 -0.086496 8 1 0 0.569097 -0.647917 -0.253549 9 16 0 0.920080 1.276189 1.375998 10 8 0 0.138412 2.809480 1.027331 11 8 0 2.338832 1.342228 1.197603 12 6 0 0.268461 2.605956 -1.391006 13 6 0 0.584482 3.600395 -2.229560 14 1 0 1.002404 3.423454 -3.208240 15 1 0 0.464651 4.639027 -1.969535 16 6 0 0.738669 1.224249 -1.413089 17 6 0 1.619550 0.694589 -2.277522 18 1 0 2.189055 -0.193677 -2.058512 19 1 0 1.835856 1.135391 -3.236899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486084 0.000000 3 C 2.410812 2.666274 0.000000 4 C 1.330382 2.405251 1.515791 0.000000 5 H 1.082056 2.204047 3.441159 2.144074 0.000000 6 H 2.148135 3.431890 2.230151 1.075667 2.587215 7 H 3.381002 3.773110 1.107580 2.230670 4.337903 8 H 2.202370 1.087561 3.752756 3.364501 2.475640 9 S 2.764802 2.003395 2.731008 3.088952 3.499408 10 O 2.893969 2.755597 1.427523 2.396961 3.849199 11 O 3.925639 2.757507 3.624612 4.290007 4.682188 12 C 2.811883 2.493982 1.544078 2.446298 3.856767 13 C 4.089929 3.789151 2.487860 3.552200 5.107054 14 H 4.730493 4.304628 3.485781 4.372073 5.676907 15 H 4.759704 4.593588 2.725609 3.978016 5.797357 16 C 2.434499 1.516539 2.499206 2.808579 3.324225 17 C 3.563727 2.472646 3.793363 4.098684 4.270028 18 H 4.001888 2.727407 4.595814 4.779070 4.540978 19 H 4.385881 3.466372 4.314381 4.738443 5.108469 6 7 8 9 10 6 H 0.000000 7 H 2.496719 0.000000 8 H 4.321500 4.858963 0.000000 9 S 3.993523 3.599100 2.545742 0.000000 10 O 3.115211 1.955874 3.712108 1.756005 0.000000 11 O 5.264436 4.423045 3.032900 1.431448 2.650220 12 C 3.321134 2.259154 3.460041 3.138343 2.430368 13 C 4.234454 2.685310 4.685404 4.302860 3.381103 14 H 5.066651 3.743464 5.049160 5.062881 4.366178 15 H 4.491336 2.480703 5.559433 4.765362 3.526312 16 C 3.841642 3.491808 2.208686 2.795463 2.971349 17 C 5.103277 4.715065 2.646175 3.765067 4.193875 18 H 5.808155 5.585158 2.467485 3.945461 4.769330 19 H 5.669183 5.085216 3.699357 4.705028 4.885442 11 12 13 14 15 11 O 0.000000 12 C 3.547441 0.000000 13 C 4.463463 1.338637 0.000000 14 H 5.052623 2.123515 1.078787 0.000000 15 H 4.940870 2.122866 1.077371 1.816917 0.000000 16 C 3.064336 1.459690 2.517234 2.851075 3.470652 17 C 3.607395 2.502933 3.085024 2.948527 4.121558 18 H 3.603293 3.460085 4.122971 3.976639 5.131911 19 H 4.467726 2.833127 2.942263 2.435302 3.970123 16 17 18 19 16 C 0.000000 17 C 1.343033 0.000000 18 H 2.128545 1.077645 0.000000 19 H 2.130258 1.077728 1.811013 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 -0.191597 -0.928335 1.758448 2 6 0 -0.405679 0.435097 1.207386 3 6 0 0.535829 -1.389916 -0.493176 4 6 0 0.308505 -1.845418 0.934572 5 1 0 -0.548391 -1.121108 2.761634 6 1 0 0.444294 -2.889459 1.155025 7 1 0 0.885196 -2.171955 -1.195379 8 1 0 -0.841643 1.172553 1.877373 9 16 0 -1.711071 0.148437 -0.285052 10 8 0 -0.722439 -1.063637 -1.083199 11 8 0 -1.741910 1.381598 -1.011277 12 6 0 1.413252 -0.122408 -0.405259 13 6 0 2.491843 -0.020314 -1.191494 14 1 0 3.266083 0.711609 -1.022307 15 1 0 2.641140 -0.645593 -2.056055 16 6 0 0.868327 0.874112 0.511639 17 6 0 1.340115 2.115175 0.713914 18 1 0 0.733707 2.911333 1.113565 19 1 0 2.347966 2.405987 0.466600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3514035 1.0825018 0.9482642 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 351.3479963426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998061 -0.030487 0.025702 0.047801 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) = -0.160305043421E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9995 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 0.008184471 -0.017761996 0.010341623 2 6 0.009820466 0.024625439 0.018760133 3 6 0.006808004 -0.005194382 -0.007587643 4 6 -0.003033247 0.017246273 0.009832686 5 1 -0.002673832 -0.001567559 -0.004281792 6 1 -0.003531671 0.000238642 -0.003416456 7 1 -0.002307030 0.000947986 -0.005148519 8 1 0.000165315 -0.003562486 -0.001305634 9 16 -0.040089211 0.006036510 -0.033782229 10 8 0.012389643 -0.019848811 0.012728558 11 8 0.018240615 0.001186104 -0.001009377 12 6 -0.009285859 0.019034835 0.004949368 13 6 0.000559455 -0.008890227 0.001079483 14 1 0.005808017 0.001570660 0.000794261 15 1 -0.005806728 0.001862422 -0.003677434 16 6 0.007970890 -0.020746578 0.001933444 17 6 -0.004567287 0.006400888 0.002068742 18 1 -0.004140325 -0.004768210 -0.003913287 19 1 0.005488315 0.003190491 0.001634074 ------------------------------------------------------------------- Cartesian Forces: Max 0.040089211 RMS 0.011324766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029087070 RMS 0.005259822 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= -2.62D-02 DEPred=-2.60D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 4.0363D+00 3.3235D+00 Trust test= 1.01D+00 RLast= 1.11D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00454 0.00597 0.00911 0.00973 0.01089 Eigenvalues --- 0.01552 0.01651 0.03070 0.03072 0.03076 Eigenvalues --- 0.03176 0.04639 0.05076 0.07098 0.07744 Eigenvalues --- 0.08044 0.09343 0.10712 0.12174 0.13264 Eigenvalues --- 0.14638 0.15410 0.15721 0.15981 0.16000 Eigenvalues --- 0.16004 0.16017 0.18588 0.20802 0.23668 Eigenvalues --- 0.24791 0.26906 0.27346 0.28103 0.28554 Eigenvalues --- 0.29732 0.30409 0.30998 0.31416 0.31506 Eigenvalues --- 0.31614 0.32712 0.33847 0.33875 0.33877 Eigenvalues --- 0.36869 0.44476 0.57409 0.60329 0.61088 Eigenvalues --- 0.65350 RFO step: Lambda=-1.32193829D-02 EMin= 4.54487652D-03 Quartic linear search produced a step of 0.52096. Iteration 1 RMS(Cart)= 0.09178306 RMS(Int)= 0.01280758 Iteration 2 RMS(Cart)= 0.01549224 RMS(Int)= 0.00085578 Iteration 3 RMS(Cart)= 0.00038688 RMS(Int)= 0.00077427 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00077427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80829 -0.00116 -0.00016 -0.01359 -0.01314 2.79516 R2 2.51406 0.01452 -0.02170 0.05516 0.03424 2.54829 R3 2.04479 0.00220 0.00083 0.00891 0.00974 2.05453 R4 2.05519 0.00340 0.00906 -0.00264 0.00641 2.06161 R5 3.78587 -0.02909 0.01836 -0.08282 -0.06453 3.72134 R6 2.86584 -0.00480 0.01028 -0.04701 -0.03703 2.82881 R7 2.86443 -0.00130 -0.00876 0.00539 -0.00333 2.86110 R8 2.09302 0.00126 -0.00166 0.00760 0.00594 2.09896 R9 2.69763 0.00458 0.00740 0.01355 0.02102 2.71864 R10 2.91788 -0.00629 -0.00813 -0.01909 -0.02748 2.89040 R11 2.03272 0.00296 -0.00298 0.01379 0.01081 2.04353 R12 3.31837 -0.02004 0.00395 -0.04260 -0.03865 3.27972 R13 2.70504 0.01826 -0.01712 0.08259 0.06548 2.77052 R14 2.52966 -0.00279 0.00617 -0.02290 -0.01673 2.51293 R15 2.75842 0.00972 -0.00735 0.04662 0.03851 2.79693 R16 2.03861 0.00127 0.01029 0.00049 0.01078 2.04940 R17 2.03594 0.00155 0.01012 0.00131 0.01143 2.04736 R18 2.53796 -0.00388 -0.00308 -0.01380 -0.01688 2.52108 R19 2.03645 0.00095 0.00522 0.00368 0.00890 2.04535 R20 2.03661 0.00095 0.00531 0.00475 0.01006 2.04667 A1 2.04537 -0.00321 -0.00022 -0.00562 -0.00720 2.03817 A2 2.04849 0.00285 -0.00383 0.00858 0.00254 2.05103 A3 2.18375 0.00062 0.00129 -0.00131 -0.00218 2.18156 A4 2.03916 -0.00271 -0.00091 -0.01429 -0.01619 2.02297 A5 1.81196 -0.00200 -0.02342 -0.01684 -0.03898 1.77298 A6 1.89093 0.00654 0.02988 0.04399 0.07285 1.96378 A7 1.86999 0.00291 -0.00055 0.03169 0.03060 1.90059 A8 2.00764 -0.00194 0.00444 -0.01620 -0.01260 1.99504 A9 1.82042 -0.00318 -0.01486 -0.03229 -0.04564 1.77478 A10 2.01784 -0.00284 -0.01407 -0.01008 -0.02303 1.99480 A11 1.90266 -0.00379 -0.01331 -0.02820 -0.04192 1.86074 A12 1.85279 0.00641 0.02837 0.03900 0.06723 1.92002 A13 1.74911 0.00534 0.01195 0.03507 0.04664 1.79575 A14 2.02246 -0.00292 -0.02179 -0.01696 -0.03850 1.98396 A15 1.91430 -0.00299 0.00759 -0.02494 -0.01619 1.89811 A16 2.01810 -0.00258 0.00122 -0.00496 -0.00581 2.01229 A17 2.20137 0.00061 0.00213 -0.00352 -0.00362 2.19775 A18 2.05531 0.00227 -0.00770 0.01161 0.00184 2.05715 A19 1.64137 0.01119 0.00322 0.04594 0.04839 1.68976 A20 1.84285 -0.00011 -0.00744 0.01425 0.00712 1.84997 A21 1.95645 -0.00269 -0.00504 -0.00551 -0.01056 1.94589 A22 2.05573 -0.00485 -0.01745 -0.02786 -0.04590 2.00983 A23 2.07948 0.00608 0.01482 0.01955 0.03471 2.11418 A24 1.96496 -0.00101 -0.00483 0.00197 -0.00417 1.96080 A25 2.23656 -0.00504 -0.01006 -0.01903 -0.02879 2.20777 A26 2.13875 0.00100 0.00733 0.00501 0.01224 2.15099 A27 2.13971 0.00130 0.00741 0.00760 0.01491 2.15462 A28 2.00442 -0.00228 -0.01446 -0.01230 -0.02686 1.97756 A29 1.98686 -0.00149 -0.00130 -0.00085 -0.00348 1.98337 A30 2.08692 0.00593 0.02673 0.01565 0.04271 2.12963 A31 2.20722 -0.00441 -0.02511 -0.01258 -0.03743 2.16979 A32 2.14228 0.00127 0.00547 0.00841 0.01383 2.15611 A33 2.14516 0.00031 0.00145 0.00133 0.00273 2.14788 A34 1.99542 -0.00156 -0.00684 -0.00938 -0.01627 1.97915 D1 3.11145 0.00066 0.00087 0.00787 0.00917 3.12061 D2 1.05747 -0.00010 0.01910 -0.01203 0.00636 1.06383 D3 -0.87043 0.00183 0.03361 0.01471 0.04951 -0.82092 D4 0.07726 -0.00182 0.06961 -0.00787 0.06191 0.13917 D5 -1.97671 -0.00258 0.08785 -0.02777 0.05910 -1.91761 D6 2.37857 -0.00065 0.10236 -0.00103 0.10225 2.48082 D7 -0.04874 0.00008 -0.00955 0.01744 0.00806 -0.04068 D8 -3.04741 -0.00268 0.07129 -0.00998 0.06157 -2.98585 D9 2.97620 0.00290 -0.08413 0.03517 -0.04879 2.92740 D10 -0.02248 0.00014 -0.00329 0.00776 0.00472 -0.01776 D11 -0.95097 -0.00263 -0.00742 -0.00527 -0.01273 -0.96370 D12 -2.94556 -0.00354 -0.00166 -0.01787 -0.02027 -2.96584 D13 -3.11900 0.00012 0.00724 0.00438 0.01220 -3.10680 D14 1.16959 -0.00080 0.01300 -0.00822 0.00465 1.17424 D15 1.02822 0.00258 0.01035 0.02439 0.03624 1.06446 D16 -0.96637 0.00167 0.01611 0.01180 0.02870 -0.93767 D17 0.84788 -0.00061 -0.03364 -0.01960 -0.05462 0.79327 D18 -2.36014 -0.00034 -0.03044 0.01369 -0.01719 -2.37733 D19 -3.11717 0.00002 -0.00510 -0.01262 -0.01780 -3.13497 D20 -0.04200 0.00029 -0.00191 0.02066 0.01962 -0.02238 D21 -1.07428 0.00048 -0.01319 -0.00353 -0.01606 -1.09034 D22 2.00088 0.00075 -0.00999 0.02975 0.02137 2.02225 D23 -3.07010 -0.00214 -0.02357 -0.04693 -0.07113 -3.14123 D24 -0.05888 0.00027 -0.09738 -0.02309 -0.12050 -0.17938 D25 -1.11677 0.00041 -0.02582 -0.02747 -0.05295 -1.16972 D26 1.89444 0.00283 -0.09963 -0.00363 -0.10232 1.79212 D27 0.94412 -0.00154 -0.00809 -0.04996 -0.05862 0.88549 D28 -2.32785 0.00088 -0.08190 -0.02612 -0.10799 -2.43584 D29 0.99276 0.00399 0.02355 0.02520 0.04806 1.04083 D30 3.11830 0.00190 0.00809 0.01984 0.02700 -3.13788 D31 -1.02902 0.00011 -0.00725 0.00822 0.00023 -1.02879 D32 2.30404 0.00021 0.01100 -0.00248 0.00807 2.31211 D33 -0.90275 0.00039 0.00957 0.03388 0.04366 -0.85909 D34 0.03773 0.00075 0.02182 -0.00959 0.01205 0.04978 D35 3.11413 0.00094 0.02039 0.02677 0.04765 -3.12141 D36 -1.92598 -0.00224 0.01417 -0.02692 -0.01317 -1.93915 D37 1.15041 -0.00205 0.01274 0.00944 0.02243 1.17284 D38 -0.01492 -0.00146 -0.00837 -0.01437 -0.02299 -0.03791 D39 1.88101 0.00291 -0.01617 0.02091 0.00445 1.88547 D40 -2.88268 -0.00464 -0.17477 -0.01218 -0.18704 -3.06972 D41 0.28694 -0.00555 -0.18386 -0.02576 -0.20972 0.07722 D42 0.33548 -0.00513 -0.17353 -0.05611 -0.22955 0.10593 D43 -2.77809 -0.00603 -0.18262 -0.06969 -0.25222 -3.03031 D44 0.03261 0.00013 0.01195 -0.00132 0.01043 0.04303 D45 -3.03714 -0.00064 0.00574 -0.03864 -0.03165 -3.06878 D46 3.10178 0.00087 0.01149 0.04096 0.05133 -3.13008 D47 0.03204 0.00010 0.00529 0.00364 0.00925 0.04129 D48 -0.31329 0.00596 0.17723 0.04695 0.22438 -0.08891 D49 2.85731 0.00522 0.17423 0.03074 0.20517 3.06248 D50 2.75273 0.00647 0.18247 0.08551 0.26778 3.02051 D51 -0.35985 0.00572 0.17947 0.06930 0.24857 -0.11128 Item Value Threshold Converged? Maximum Force 0.029087 0.000450 NO RMS Force 0.005260 0.000300 NO Maximum Displacement 0.417086 0.001800 NO RMS Displacement 0.099626 0.001200 NO Predicted change in Energy=-1.092440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273369 0.563015 -0.140983 2 6 0 0.184622 0.370333 -0.298995 3 6 0 -0.643568 2.898866 -0.192522 4 6 0 -1.718459 1.835622 -0.112465 5 1 0 -1.873173 -0.312727 0.094254 6 1 0 -2.724037 2.150750 0.130242 7 1 0 -1.028374 3.940496 -0.167336 8 1 0 0.531410 -0.664036 -0.299807 9 16 0 0.879297 1.274595 1.306517 10 8 0 0.116411 2.807971 1.025619 11 8 0 2.332080 1.356614 1.127260 12 6 0 0.285574 2.615826 -1.374072 13 6 0 0.620497 3.576138 -2.230783 14 1 0 1.223116 3.400271 -3.115117 15 1 0 0.323563 4.611432 -2.113346 16 6 0 0.758914 1.213632 -1.394383 17 6 0 1.639960 0.729800 -2.271587 18 1 0 2.059425 -0.266089 -2.210404 19 1 0 2.012148 1.302339 -3.112227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479132 0.000000 3 C 2.419816 2.662840 0.000000 4 C 1.348499 2.409063 1.514031 0.000000 5 H 1.087210 2.203574 3.450870 2.163810 0.000000 6 H 2.167696 3.437212 2.234325 1.081387 2.606528 7 H 3.386458 3.772897 1.110721 2.215789 4.344194 8 H 2.188174 1.090955 3.753179 3.368278 2.461853 9 S 2.689903 1.969247 2.684119 3.012740 3.400775 10 O 2.886568 2.775127 1.438644 2.368004 3.816365 11 O 3.903525 2.760169 3.602061 4.263008 4.640901 12 C 2.857419 2.491630 1.529534 2.493295 3.923339 13 C 4.127094 3.768153 2.492200 3.603801 5.171794 14 H 4.809151 4.264919 3.503923 4.485189 5.802881 15 H 4.778084 4.614985 2.749143 3.984784 5.826362 16 C 2.474770 1.496943 2.500288 2.857895 3.387284 17 C 3.613140 2.477568 3.773838 4.142902 4.361900 18 H 4.009667 2.751982 4.625469 4.805305 4.558393 19 H 4.491047 3.481775 4.257511 4.816679 5.290149 6 7 8 9 10 6 H 0.000000 7 H 2.483348 0.000000 8 H 4.325032 4.863351 0.000000 9 S 3.890410 3.594228 2.541573 0.000000 10 O 3.049883 2.004067 3.739493 1.735552 0.000000 11 O 5.214309 4.432276 3.059732 1.466096 2.650652 12 C 3.396618 2.222031 3.460054 3.055645 2.413307 13 C 4.334983 2.666336 4.660008 4.228069 3.383539 14 H 5.260578 3.748395 4.992296 4.918085 4.326813 15 H 4.514035 2.462691 5.582355 4.810279 3.626084 16 C 3.915817 3.483652 2.185290 2.704269 2.968355 17 C 5.179996 4.675088 2.656987 3.698410 4.184681 18 H 5.848183 5.603926 2.478623 4.016857 4.867955 19 H 5.802142 4.987687 3.737502 4.561734 4.794007 11 12 13 14 15 11 O 0.000000 12 C 3.468496 0.000000 13 C 4.374044 1.329784 0.000000 14 H 4.837778 2.127341 1.084494 0.000000 15 H 5.012934 2.128477 1.083418 1.810981 0.000000 16 C 2.975564 1.480072 2.510012 2.820958 3.500212 17 C 3.524782 2.489375 3.023674 2.831380 4.101829 18 H 3.721224 3.485891 4.102882 3.867831 5.178112 19 H 4.251888 2.779836 2.807810 2.241405 3.846970 16 17 18 19 16 C 0.000000 17 C 1.334100 0.000000 18 H 2.132321 1.082354 0.000000 19 H 2.128250 1.083050 1.809830 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 -0.429189 -0.968302 1.713738 2 6 0 -0.414670 0.426042 1.220354 3 6 0 0.430170 -1.419960 -0.502794 4 6 0 0.020622 -1.916941 0.867451 5 1 0 -0.936803 -1.162664 2.655321 6 1 0 -0.048623 -2.985607 1.017638 7 1 0 0.797515 -2.214771 -1.186194 8 1 0 -0.800474 1.179304 1.908781 9 16 0 -1.617052 0.307792 -0.334711 10 8 0 -0.771274 -0.968155 -1.152488 11 8 0 -1.483856 1.582706 -1.046251 12 6 0 1.389538 -0.236684 -0.365158 13 6 0 2.518465 -0.181750 -1.065753 14 1 0 3.253473 0.606927 -0.947950 15 1 0 2.793698 -0.916012 -1.813350 16 6 0 0.884310 0.791277 0.572207 17 6 0 1.489938 1.956211 0.808777 18 1 0 1.056984 2.743545 1.412222 19 1 0 2.463009 2.208846 0.405904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3387778 1.1178931 0.9656319 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 352.0677833806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998309 -0.016639 0.025964 0.049277 Ang= -6.67 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) = -0.268805236546E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.003795135 0.004198567 0.009168082 2 6 0.008500477 0.015181015 0.018729041 3 6 -0.000726123 0.001329907 -0.004629775 4 6 0.003773018 -0.004525243 0.007298780 5 1 -0.002018217 0.001213663 -0.006118780 6 1 -0.000710052 -0.001220681 -0.005283574 7 1 -0.000341382 -0.000211227 -0.000324437 8 1 0.000705744 -0.004069547 -0.000264099 9 16 0.000512126 0.003490019 -0.018685958 10 8 0.007773366 -0.014493882 0.003898354 11 8 -0.011970213 -0.000382866 0.001659514 12 6 -0.005522799 -0.001187803 0.006382433 13 6 0.001552819 0.002848869 -0.005297087 14 1 0.000996482 0.001047558 0.001863404 15 1 -0.000932966 -0.001280862 -0.001423037 16 6 -0.000900914 -0.000487197 -0.003077409 17 6 0.002906364 -0.001594654 -0.004303268 18 1 -0.001757092 0.000499616 -0.001616589 19 1 0.001954496 -0.000355252 0.002024404 ------------------------------------------------------------------- Cartesian Forces: Max 0.018729041 RMS 0.005834614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016613168 RMS 0.002922585 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= -1.09D-02 DEPred=-1.09D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 5.0454D+00 2.2550D+00 Trust test= 9.93D-01 RLast= 7.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.00608 0.00846 0.00976 0.01064 Eigenvalues --- 0.01596 0.01876 0.03070 0.03072 0.03077 Eigenvalues --- 0.03323 0.04432 0.05006 0.07255 0.07480 Eigenvalues --- 0.08024 0.09398 0.11007 0.12289 0.13515 Eigenvalues --- 0.14578 0.15308 0.15438 0.15954 0.16000 Eigenvalues --- 0.16003 0.16015 0.18494 0.20799 0.21385 Eigenvalues --- 0.24963 0.26972 0.27365 0.27779 0.28248 Eigenvalues --- 0.29293 0.30502 0.30884 0.31455 0.31539 Eigenvalues --- 0.31610 0.32844 0.33846 0.33875 0.33876 Eigenvalues --- 0.35695 0.47377 0.58892 0.60390 0.60984 Eigenvalues --- 0.65433 RFO step: Lambda=-5.37623578D-03 EMin= 4.66562280D-03 Quartic linear search produced a step of 0.12986. Iteration 1 RMS(Cart)= 0.04186317 RMS(Int)= 0.00227461 Iteration 2 RMS(Cart)= 0.00225291 RMS(Int)= 0.00066223 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00066222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79516 0.00326 -0.00171 0.00512 0.00386 2.79902 R2 2.54829 -0.00731 0.00445 -0.00862 -0.00361 2.54468 R3 2.05453 -0.00119 0.00126 -0.00366 -0.00240 2.05213 R4 2.06161 0.00408 0.00083 0.01206 0.01290 2.07450 R5 3.72134 -0.01661 -0.00838 -0.01146 -0.01989 3.70145 R6 2.82881 0.00298 -0.00481 0.00390 -0.00099 2.82782 R7 2.86110 -0.00100 -0.00043 -0.00082 -0.00120 2.85990 R8 2.09896 -0.00009 0.00077 -0.00028 0.00049 2.09945 R9 2.71864 0.00221 0.00273 0.00167 0.00441 2.72305 R10 2.89040 -0.00214 -0.00357 -0.00571 -0.00957 2.88083 R11 2.04353 -0.00088 0.00140 -0.00048 0.00092 2.04445 R12 3.27972 -0.01163 -0.00502 -0.01071 -0.01580 3.26391 R13 2.77052 -0.01209 0.00850 -0.05053 -0.04203 2.72849 R14 2.51293 0.00542 -0.00217 0.01480 0.01262 2.52555 R15 2.79693 -0.00022 0.00500 0.00158 0.00609 2.80302 R16 2.04940 -0.00114 0.00140 -0.00677 -0.00537 2.04403 R17 2.04736 -0.00112 0.00148 -0.00623 -0.00475 2.04261 R18 2.52108 0.00514 -0.00219 0.01488 0.01269 2.53377 R19 2.04535 -0.00123 0.00116 -0.00656 -0.00541 2.03995 R20 2.04667 -0.00109 0.00131 -0.00654 -0.00523 2.04143 A1 2.03817 -0.00060 -0.00094 -0.00059 -0.00237 2.03580 A2 2.05103 0.00241 0.00033 0.02522 0.02191 2.07294 A3 2.18156 -0.00147 -0.00028 -0.00361 -0.00761 2.17395 A4 2.02297 -0.00036 -0.00210 -0.00722 -0.00974 2.01323 A5 1.77298 0.00012 -0.00506 0.00662 0.00179 1.77477 A6 1.96378 0.00044 0.00946 -0.00214 0.00769 1.97147 A7 1.90059 0.00024 0.00397 0.01402 0.01803 1.91862 A8 1.99504 -0.00125 -0.00164 -0.01118 -0.01312 1.98193 A9 1.77478 0.00123 -0.00593 0.00576 -0.00009 1.77469 A10 1.99480 -0.00057 -0.00299 0.00584 0.00283 1.99763 A11 1.86074 -0.00202 -0.00544 -0.00649 -0.01205 1.84869 A12 1.92002 0.00194 0.00873 -0.00426 0.00474 1.92476 A13 1.79575 0.00275 0.00606 0.00722 0.01328 1.80904 A14 1.98396 -0.00125 -0.00500 0.00460 -0.00056 1.98341 A15 1.89811 -0.00098 -0.00210 -0.00784 -0.00979 1.88832 A16 2.01229 0.00023 -0.00075 0.00286 0.00205 2.01434 A17 2.19775 -0.00157 -0.00047 -0.00493 -0.00773 2.19002 A18 2.05715 0.00170 0.00024 0.02005 0.01805 2.07520 A19 1.68976 0.00315 0.00628 -0.00962 -0.00358 1.68618 A20 1.84997 -0.00017 0.00092 0.00315 0.00419 1.85416 A21 1.94589 -0.00047 -0.00137 0.00052 -0.00101 1.94487 A22 2.00983 -0.00053 -0.00596 0.01740 0.01133 2.02116 A23 2.11418 0.00210 0.00451 0.00506 0.00961 2.12379 A24 1.96080 -0.00010 -0.00054 0.00800 0.00718 1.96798 A25 2.20777 -0.00199 -0.00374 -0.01276 -0.01646 2.19131 A26 2.15099 0.00039 0.00159 0.00217 0.00375 2.15474 A27 2.15462 0.00026 0.00194 0.00237 0.00429 2.15891 A28 1.97756 -0.00066 -0.00349 -0.00459 -0.00809 1.96947 A29 1.98337 -0.00269 -0.00045 -0.00853 -0.00902 1.97435 A30 2.12963 0.00169 0.00555 0.00287 0.00838 2.13801 A31 2.16979 0.00099 -0.00486 0.00560 0.00070 2.17049 A32 2.15611 0.00010 0.00180 0.00261 0.00439 2.16050 A33 2.14788 0.00078 0.00035 0.00554 0.00587 2.15376 A34 1.97915 -0.00088 -0.00211 -0.00824 -0.01037 1.96878 D1 3.12061 0.00043 0.00119 0.02399 0.02543 -3.13714 D2 1.06383 0.00023 0.00083 0.00614 0.00716 1.07099 D3 -0.82092 -0.00138 0.00643 -0.00299 0.00363 -0.81729 D4 0.13917 -0.00160 0.00804 -0.10993 -0.10252 0.03665 D5 -1.91761 -0.00180 0.00767 -0.12778 -0.12078 -2.03840 D6 2.48082 -0.00340 0.01328 -0.13692 -0.12432 2.35650 D7 -0.04068 0.00066 0.00105 -0.00466 -0.00357 -0.04425 D8 -2.98585 -0.00174 0.00800 -0.11624 -0.10715 -3.09300 D9 2.92740 0.00326 -0.00634 0.14340 0.13566 3.06306 D10 -0.01776 0.00086 0.00061 0.03181 0.03208 0.01432 D11 -0.96370 0.00032 -0.00165 0.00557 0.00340 -0.96030 D12 -2.96584 -0.00030 -0.00263 0.00774 0.00472 -2.96112 D13 -3.10680 0.00056 0.00158 0.00383 0.00520 -3.10160 D14 1.17424 -0.00006 0.00060 0.00600 0.00653 1.18077 D15 1.06446 0.00124 0.00471 0.00737 0.01223 1.07669 D16 -0.93767 0.00061 0.00373 0.00955 0.01355 -0.92412 D17 0.79327 0.00077 -0.00709 0.00806 0.00094 0.79421 D18 -2.37733 0.00054 -0.00223 0.00567 0.00353 -2.37379 D19 -3.13497 -0.00060 -0.00231 -0.01667 -0.01908 3.12914 D20 -0.02238 -0.00083 0.00255 -0.01906 -0.01648 -0.03886 D21 -1.09034 -0.00014 -0.00208 -0.00162 -0.00379 -1.09413 D22 2.02225 -0.00036 0.00278 -0.00401 -0.00120 2.02106 D23 -3.14123 0.00028 -0.00924 0.00982 0.00043 -3.14080 D24 -0.17938 0.00210 -0.01565 0.10915 0.09383 -0.08555 D25 -1.16972 0.00208 -0.00688 0.01758 0.01052 -1.15921 D26 1.79212 0.00390 -0.01329 0.11690 0.10392 1.89604 D27 0.88549 0.00078 -0.00761 0.00232 -0.00541 0.88008 D28 -2.43584 0.00261 -0.01402 0.10164 0.08799 -2.34786 D29 1.04083 0.00022 0.00624 -0.00024 0.00631 1.04714 D30 -3.13788 0.00001 0.00351 0.00699 0.01049 -3.12739 D31 -1.02879 -0.00044 0.00003 0.01247 0.01225 -1.01654 D32 2.31211 -0.00027 0.00105 -0.00612 -0.00522 2.30689 D33 -0.85909 -0.00023 0.00567 0.00415 0.00993 -0.84916 D34 0.04978 -0.00013 0.00156 -0.01428 -0.01280 0.03698 D35 -3.12141 -0.00009 0.00619 -0.00402 0.00234 -3.11907 D36 -1.93915 -0.00218 -0.00171 -0.02083 -0.02264 -1.96179 D37 1.17284 -0.00214 0.00291 -0.01056 -0.00749 1.16534 D38 -0.03791 -0.00030 -0.00299 -0.00717 -0.01026 -0.04817 D39 1.88547 0.00084 0.00058 -0.00799 -0.00755 1.87792 D40 -3.06972 -0.00167 -0.02429 -0.07463 -0.09897 3.11450 D41 0.07722 -0.00145 -0.02723 -0.06386 -0.09114 -0.01392 D42 0.10593 -0.00176 -0.02981 -0.08688 -0.11664 -0.01071 D43 -3.03031 -0.00155 -0.03275 -0.07610 -0.10881 -3.13913 D44 0.04303 -0.00089 0.00135 -0.00819 -0.00679 0.03625 D45 -3.06878 -0.00067 -0.00411 -0.00568 -0.00958 -3.07836 D46 -3.13008 -0.00075 0.00667 0.00314 0.00961 -3.12046 D47 0.04129 -0.00053 0.00120 0.00565 0.00682 0.04811 D48 -0.08891 0.00190 0.02914 0.08165 0.11078 0.02187 D49 3.06248 0.00229 0.02664 0.09408 0.12072 -3.09999 D50 3.02051 0.00160 0.03477 0.07875 0.11353 3.13404 D51 -0.11128 0.00198 0.03228 0.09118 0.12347 0.01218 Item Value Threshold Converged? Maximum Force 0.016613 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.150105 0.001800 NO RMS Displacement 0.041822 0.001200 NO Predicted change in Energy=-3.316020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264692 0.568149 -0.098512 2 6 0 0.193420 0.378621 -0.277041 3 6 0 -0.639843 2.904039 -0.175706 4 6 0 -1.710047 1.838739 -0.074915 5 1 0 -1.893247 -0.307458 0.033767 6 1 0 -2.735540 2.141723 0.089464 7 1 0 -1.024606 3.946036 -0.153920 8 1 0 0.532672 -0.665221 -0.297530 9 16 0 0.907859 1.281856 1.307361 10 8 0 0.134644 2.802128 1.035161 11 8 0 2.335330 1.373237 1.110645 12 6 0 0.281746 2.617227 -1.355713 13 6 0 0.610345 3.566901 -2.236781 14 1 0 1.280290 3.401531 -3.069729 15 1 0 0.245524 4.583163 -2.187078 16 6 0 0.759431 1.213212 -1.382642 17 6 0 1.633380 0.728224 -2.276385 18 1 0 1.979993 -0.294085 -2.283318 19 1 0 2.079378 1.326824 -3.057263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481177 0.000000 3 C 2.419251 2.661265 0.000000 4 C 1.346587 2.407486 1.513393 0.000000 5 H 1.085940 2.218442 3.453782 2.156741 0.000000 6 H 2.162143 3.438265 2.245749 1.081876 2.590568 7 H 3.386862 3.771631 1.110980 2.217380 4.345339 8 H 2.188911 1.097778 3.758889 3.368852 2.474437 9 S 2.684369 1.958722 2.688187 3.012347 3.463258 10 O 2.869498 2.756577 1.440977 2.358658 3.845082 11 O 3.882059 2.739108 3.584648 4.241145 4.676030 12 C 2.858452 2.486502 1.524468 2.492735 3.900644 13 C 4.132853 3.765573 2.500077 3.611707 5.141402 14 H 4.830437 4.256569 3.508529 4.511468 5.784429 15 H 4.771080 4.618347 2.765673 3.977104 5.781407 16 C 2.482372 1.496417 2.504707 2.863521 3.369770 17 C 3.628716 2.488591 3.783459 4.154301 4.341260 18 H 4.005596 2.769389 4.640426 4.800247 4.513429 19 H 4.529084 3.490782 4.264404 4.849350 5.292172 6 7 8 9 10 6 H 0.000000 7 H 2.498415 0.000000 8 H 4.325496 4.869234 0.000000 9 S 3.936623 3.601058 2.550990 0.000000 10 O 3.093288 2.016506 3.735907 1.727189 0.000000 11 O 5.229446 4.416739 3.063958 1.443856 2.624966 12 C 3.379150 2.217340 3.457916 3.044207 2.402520 13 C 4.317117 2.674906 4.655919 4.227397 3.393637 14 H 5.262557 3.756457 4.978202 4.877565 4.303708 15 H 4.475491 2.480503 5.585551 4.852671 3.683368 16 C 3.904363 3.487244 2.181146 2.694969 2.959862 17 C 5.165529 4.682314 2.658781 3.698125 4.184928 18 H 5.813734 5.616100 2.485122 4.065223 4.899402 19 H 5.809422 4.992433 3.738539 4.519339 4.765128 11 12 13 14 15 11 O 0.000000 12 C 3.442039 0.000000 13 C 4.358095 1.336465 0.000000 14 H 4.764725 2.133090 1.081653 0.000000 15 H 5.054293 2.134803 1.080904 1.801684 0.000000 16 C 2.953903 1.483296 2.508312 2.811814 3.502540 17 C 3.518629 2.498576 3.017657 2.810807 4.098130 18 H 3.798053 3.495744 4.096987 3.842604 5.177373 19 H 4.176018 2.791396 2.801640 2.223310 3.837184 16 17 18 19 16 C 0.000000 17 C 1.340813 0.000000 18 H 2.138441 1.079492 0.000000 19 H 2.135304 1.080280 1.798948 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 -0.455444 -0.981248 1.698749 2 6 0 -0.417649 0.418213 1.215050 3 6 0 0.413609 -1.425300 -0.514922 4 6 0 -0.010504 -1.926153 0.848762 5 1 0 -0.860972 -1.182307 2.685860 6 1 0 -0.013546 -2.991564 1.036769 7 1 0 0.777057 -2.217866 -1.203414 8 1 0 -0.781018 1.171318 1.926325 9 16 0 -1.610815 0.334262 -0.336046 10 8 0 -0.787327 -0.946536 -1.151280 11 8 0 -1.455668 1.589168 -1.033081 12 6 0 1.376208 -0.251972 -0.371022 13 6 0 2.520635 -0.194463 -1.058857 14 1 0 3.212365 0.634811 -0.997294 15 1 0 2.848062 -0.964058 -1.743598 16 6 0 0.885959 0.779645 0.575333 17 6 0 1.513119 1.938575 0.822980 18 1 0 1.144356 2.686096 1.508932 19 1 0 2.435095 2.230532 0.341598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3412472 1.1225117 0.9673361 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 352.3451974642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003342 0.000099 0.004925 Ang= -0.68 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) = -0.299019275635E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 -0.004099323 0.003129839 -0.000255369 2 6 0.007004380 0.008544832 0.017470471 3 6 -0.002013398 -0.000034038 -0.000700366 4 6 0.000443863 -0.003231080 0.001196303 5 1 0.000365408 0.000689537 -0.001305079 6 1 0.000877836 -0.000164679 -0.002021408 7 1 0.000145787 -0.000748017 0.000630687 8 1 0.000015542 -0.001134358 0.000933704 9 16 -0.017294914 0.000429507 -0.015075913 10 8 0.006357296 -0.009191195 0.003535429 11 8 0.008380010 0.000543992 -0.000243307 12 6 0.000280039 0.002504309 -0.002834274 13 6 -0.000772894 -0.002436114 0.001898869 14 1 -0.000221256 -0.000385895 -0.000153202 15 1 0.000028362 -0.000159723 0.000422786 16 6 0.004189148 -0.000255102 -0.006939421 17 6 -0.003092229 0.001716269 0.003035421 18 1 -0.000287335 0.000059238 0.000440611 19 1 -0.000306323 0.000122679 -0.000035939 ------------------------------------------------------------------- Cartesian Forces: Max 0.017470471 RMS 0.004827348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014653025 RMS 0.002202591 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.02D-03 DEPred=-3.32D-03 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 5.0454D+00 1.3653D+00 Trust test= 9.11D-01 RLast= 4.55D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00601 0.00954 0.01052 0.01589 Eigenvalues --- 0.01603 0.01946 0.03059 0.03070 0.03079 Eigenvalues --- 0.03305 0.04245 0.04966 0.07279 0.07524 Eigenvalues --- 0.07972 0.09382 0.09907 0.11152 0.12784 Eigenvalues --- 0.13981 0.15229 0.15918 0.15983 0.16000 Eigenvalues --- 0.16005 0.16017 0.18048 0.18610 0.21107 Eigenvalues --- 0.24988 0.26279 0.27037 0.27741 0.28282 Eigenvalues --- 0.29091 0.30631 0.30774 0.31445 0.31531 Eigenvalues --- 0.31612 0.33429 0.33847 0.33874 0.33876 Eigenvalues --- 0.35051 0.48012 0.58626 0.60378 0.62777 Eigenvalues --- 0.67450 RFO step: Lambda=-3.10825155D-03 EMin= 4.47859807D-03 Quartic linear search produced a step of 0.08090. Iteration 1 RMS(Cart)= 0.01864579 RMS(Int)= 0.00024203 Iteration 2 RMS(Cart)= 0.00028758 RMS(Int)= 0.00010960 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79902 0.00177 0.00031 0.01695 0.01734 2.81636 R2 2.54468 -0.00488 -0.00029 -0.01689 -0.01711 2.52757 R3 2.05213 -0.00093 -0.00019 -0.00110 -0.00129 2.05084 R4 2.07450 0.00107 0.00104 0.02026 0.02130 2.09580 R5 3.70145 -0.01465 -0.00161 -0.10059 -0.10213 3.59931 R6 2.82782 0.00257 -0.00008 0.01960 0.01953 2.84735 R7 2.85990 -0.00070 -0.00010 -0.00562 -0.00572 2.85418 R8 2.09945 -0.00074 0.00004 -0.00174 -0.00170 2.09774 R9 2.72305 0.00192 0.00036 0.02776 0.02802 2.75107 R10 2.88083 -0.00016 -0.00077 -0.00825 -0.00905 2.87177 R11 2.04445 -0.00119 0.00007 -0.00084 -0.00076 2.04369 R12 3.26391 -0.00853 -0.00128 -0.05789 -0.05924 3.20467 R13 2.72849 0.00835 -0.00340 0.02230 0.01890 2.74739 R14 2.52555 -0.00379 0.00102 0.00121 0.00223 2.52778 R15 2.80302 -0.00185 0.00049 0.00449 0.00497 2.80799 R16 2.04403 0.00004 -0.00043 0.00273 0.00230 2.04633 R17 2.04261 -0.00014 -0.00038 0.00260 0.00222 2.04483 R18 2.53377 -0.00538 0.00103 -0.00550 -0.00448 2.52929 R19 2.03995 -0.00015 -0.00044 0.00028 -0.00016 2.03979 R20 2.04143 -0.00003 -0.00042 0.00065 0.00023 2.04167 A1 2.03580 -0.00023 -0.00019 -0.00915 -0.00939 2.02642 A2 2.07294 0.00012 0.00177 0.01901 0.02048 2.09342 A3 2.17395 0.00009 -0.00062 -0.01007 -0.01099 2.16296 A4 2.01323 -0.00035 -0.00079 -0.01720 -0.01826 1.99497 A5 1.77477 0.00147 0.00015 0.02060 0.02081 1.79558 A6 1.97147 -0.00090 0.00062 -0.00668 -0.00635 1.96512 A7 1.91862 -0.00062 0.00146 0.00597 0.00751 1.92614 A8 1.98193 0.00009 -0.00106 -0.00795 -0.00933 1.97260 A9 1.77469 0.00059 -0.00001 0.01404 0.01405 1.78874 A10 1.99763 -0.00067 0.00023 -0.00747 -0.00724 1.99039 A11 1.84869 -0.00014 -0.00097 0.00194 0.00097 1.84966 A12 1.92476 0.00066 0.00038 0.00131 0.00157 1.92633 A13 1.80904 0.00126 0.00107 0.01488 0.01596 1.82500 A14 1.98341 -0.00044 -0.00004 -0.00613 -0.00619 1.97721 A15 1.88832 -0.00066 -0.00079 -0.00288 -0.00360 1.88472 A16 2.01434 -0.00029 0.00017 -0.00293 -0.00282 2.01152 A17 2.19002 0.00016 -0.00063 -0.01115 -0.01202 2.17800 A18 2.07520 0.00012 0.00146 0.01490 0.01616 2.09136 A19 1.68618 0.00308 -0.00029 0.01487 0.01461 1.70079 A20 1.85416 0.00056 0.00034 0.01165 0.01196 1.86612 A21 1.94487 -0.00008 -0.00008 -0.00107 -0.00137 1.94351 A22 2.02116 -0.00127 0.00092 -0.00316 -0.00239 2.01877 A23 2.12379 0.00076 0.00078 0.02005 0.02079 2.14458 A24 1.96798 -0.00077 0.00058 -0.00337 -0.00280 1.96518 A25 2.19131 0.00001 -0.00133 -0.01653 -0.01789 2.17342 A26 2.15474 -0.00016 0.00030 0.00314 0.00345 2.15819 A27 2.15891 -0.00030 0.00035 0.00166 0.00200 2.16091 A28 1.96947 0.00046 -0.00065 -0.00481 -0.00547 1.96401 A29 1.97435 -0.00106 -0.00073 -0.01625 -0.01695 1.95740 A30 2.13801 0.00028 0.00068 0.02065 0.02129 2.15930 A31 2.17049 0.00077 0.00006 -0.00414 -0.00412 2.16637 A32 2.16050 -0.00052 0.00036 -0.00077 -0.00042 2.16009 A33 2.15376 0.00001 0.00048 0.00430 0.00477 2.15853 A34 1.96878 0.00051 -0.00084 -0.00356 -0.00440 1.96437 D1 -3.13714 -0.00070 0.00206 0.01061 0.01252 -3.12462 D2 1.07099 -0.00074 0.00058 -0.00158 -0.00088 1.07011 D3 -0.81729 -0.00185 0.00029 -0.02583 -0.02541 -0.84270 D4 0.03665 -0.00021 -0.00829 0.01784 0.00933 0.04598 D5 -2.03840 -0.00025 -0.00977 0.00565 -0.00407 -2.04247 D6 2.35650 -0.00136 -0.01006 -0.01860 -0.02860 2.32790 D7 -0.04425 0.00061 -0.00029 0.00480 0.00453 -0.03972 D8 -3.09300 0.00076 -0.00867 -0.00649 -0.01489 -3.10789 D9 3.06306 0.00009 0.01098 -0.00229 0.00851 3.07158 D10 0.01432 0.00024 0.00260 -0.01359 -0.01091 0.00341 D11 -0.96030 0.00110 0.00027 0.00411 0.00431 -0.95599 D12 -2.96112 -0.00011 0.00038 -0.00334 -0.00312 -2.96424 D13 -3.10160 0.00097 0.00042 0.00970 0.01010 -3.09151 D14 1.18077 -0.00024 0.00053 0.00225 0.00267 1.18344 D15 1.07669 0.00082 0.00099 0.00855 0.00968 1.08637 D16 -0.92412 -0.00039 0.00110 0.00110 0.00225 -0.92187 D17 0.79421 0.00146 0.00008 0.02280 0.02274 0.81695 D18 -2.37379 0.00111 0.00029 0.03308 0.03327 -2.34052 D19 3.12914 0.00013 -0.00154 -0.01744 -0.01902 3.11012 D20 -0.03886 -0.00022 -0.00133 -0.00716 -0.00849 -0.04735 D21 -1.09413 -0.00020 -0.00031 -0.00559 -0.00603 -1.10016 D22 2.02106 -0.00055 -0.00010 0.00470 0.00450 2.02555 D23 -3.14080 0.00104 0.00003 0.00676 0.00672 -3.13409 D24 -0.08555 0.00090 0.00759 0.01585 0.02357 -0.06199 D25 -1.15921 0.00215 0.00085 0.02217 0.02293 -1.13627 D26 1.89604 0.00201 0.00841 0.03127 0.03978 1.93582 D27 0.88008 0.00163 -0.00044 0.02051 0.02003 0.90011 D28 -2.34786 0.00149 0.00712 0.02961 0.03688 -2.31098 D29 1.04714 0.00000 0.00051 -0.00055 -0.00010 1.04703 D30 -3.12739 -0.00021 0.00085 -0.00105 -0.00019 -3.12758 D31 -1.01654 -0.00037 0.00099 -0.00166 -0.00065 -1.01719 D32 2.30689 -0.00103 -0.00042 -0.02972 -0.03025 2.27664 D33 -0.84916 -0.00128 0.00080 -0.01859 -0.01769 -0.86685 D34 0.03698 -0.00032 -0.00104 -0.01532 -0.01644 0.02053 D35 -3.11907 -0.00057 0.00019 -0.00419 -0.00388 -3.12295 D36 -1.96179 -0.00120 -0.00183 -0.02832 -0.03027 -1.99207 D37 1.16534 -0.00145 -0.00061 -0.01719 -0.01771 1.14763 D38 -0.04817 -0.00046 -0.00083 -0.00242 -0.00330 -0.05147 D39 1.87792 0.00156 -0.00061 0.01706 0.01641 1.89433 D40 3.11450 0.00016 -0.00801 0.03004 0.02205 3.13655 D41 -0.01392 0.00005 -0.00737 0.03101 0.02366 0.00975 D42 -0.01071 0.00045 -0.00944 0.01725 0.00779 -0.00292 D43 -3.13913 0.00033 -0.00880 0.01823 0.00940 -3.12972 D44 0.03625 -0.00062 -0.00055 -0.00467 -0.00533 0.03092 D45 -3.07836 -0.00025 -0.00077 -0.01561 -0.01635 -3.09472 D46 -3.12046 -0.00087 0.00078 0.00734 0.00786 -3.11260 D47 0.04811 -0.00051 0.00055 -0.00360 -0.00316 0.04495 D48 0.02187 0.00015 0.00896 -0.02018 -0.01127 0.01060 D49 -3.09999 0.00002 0.00977 -0.01789 -0.00817 -3.10816 D50 3.13404 -0.00027 0.00918 -0.00885 0.00039 3.13443 D51 0.01218 -0.00040 0.00999 -0.00655 0.00349 0.01567 Item Value Threshold Converged? Maximum Force 0.014653 0.000450 NO RMS Force 0.002203 0.000300 NO Maximum Displacement 0.064758 0.001800 NO RMS Displacement 0.018592 0.001200 NO Predicted change in Energy=-1.626859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268846 0.576797 -0.093920 2 6 0 0.202712 0.397133 -0.246843 3 6 0 -0.634646 2.897696 -0.164681 4 6 0 -1.709070 1.839712 -0.078131 5 1 0 -1.911089 -0.290078 0.023683 6 1 0 -2.741849 2.131563 0.055195 7 1 0 -1.021465 3.937959 -0.142373 8 1 0 0.533033 -0.661255 -0.273205 9 16 0 0.899618 1.270590 1.295615 10 8 0 0.150066 2.772659 1.055135 11 8 0 2.339353 1.362511 1.115583 12 6 0 0.283994 2.623496 -1.343805 13 6 0 0.607202 3.557636 -2.245033 14 1 0 1.263802 3.377431 -3.087060 15 1 0 0.252922 4.579357 -2.206767 16 6 0 0.772485 1.220462 -1.372806 17 6 0 1.633572 0.743814 -2.279870 18 1 0 1.989573 -0.275130 -2.291679 19 1 0 2.064673 1.342495 -3.069175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490351 0.000000 3 C 2.407028 2.638320 0.000000 4 C 1.337535 2.400918 1.510367 0.000000 5 H 1.085256 2.239107 3.438996 2.141771 0.000000 6 H 2.146921 3.430731 2.252912 1.081474 2.560371 7 H 3.370602 3.747929 1.110079 2.208975 4.323807 8 H 2.193555 1.109050 3.747183 3.364508 2.489909 9 S 2.667282 1.904675 2.670938 3.002721 3.457394 10 O 2.855774 2.709436 1.455802 2.368769 3.833094 11 O 3.885787 2.711715 3.583370 4.247635 4.689302 12 C 2.857009 2.483269 1.519677 2.487680 3.895809 13 C 4.127014 3.761004 2.511090 3.607194 5.127745 14 H 4.818375 4.251461 3.517748 4.500690 5.762576 15 H 4.774974 4.618963 2.790318 3.985744 5.776612 16 C 2.493369 1.506753 2.500539 2.866666 3.381344 17 C 3.637348 2.510129 3.775983 4.149929 4.352001 18 H 4.021594 2.797528 4.634378 4.801282 4.536109 19 H 4.533298 3.510864 4.259233 4.840942 5.295069 6 7 8 9 10 6 H 0.000000 7 H 2.502364 0.000000 8 H 4.316541 4.856578 0.000000 9 S 3.942106 3.587928 2.515473 0.000000 10 O 3.126349 2.040694 3.701745 1.695839 0.000000 11 O 5.247331 4.417067 3.047483 1.453856 2.604832 12 C 3.369707 2.208047 3.463783 3.029173 2.407301 13 C 4.305912 2.686705 4.657536 4.225196 3.422905 14 H 5.241297 3.769326 4.976222 4.876398 4.331737 15 H 4.480716 2.509417 5.592953 4.861362 3.730247 16 C 3.901261 3.480950 2.192560 2.671919 2.948155 17 C 5.150018 4.671261 2.685536 3.687855 4.176034 18 H 5.803993 5.606780 2.518895 4.055358 4.886099 19 H 5.786794 4.982656 3.765419 4.518177 4.766658 11 12 13 14 15 11 O 0.000000 12 C 3.444296 0.000000 13 C 4.371803 1.337645 0.000000 14 H 4.783192 2.137143 1.082869 0.000000 15 H 5.073392 2.138003 1.082078 1.800395 0.000000 16 C 2.944034 1.485924 2.500096 2.798673 3.499658 17 C 3.522785 2.496154 2.995370 2.779249 4.077123 18 H 3.796531 3.494209 4.074704 3.807962 5.156472 19 H 4.193811 2.790822 2.776739 2.186934 3.808342 16 17 18 19 16 C 0.000000 17 C 1.338443 0.000000 18 H 2.135983 1.079408 0.000000 19 H 2.135957 1.080403 1.796343 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 -0.459270 -1.022012 1.671418 2 6 0 -0.438670 0.388955 1.191944 3 6 0 0.403733 -1.412967 -0.541310 4 6 0 -0.009105 -1.942407 0.811637 5 1 0 -0.850642 -1.253636 2.656790 6 1 0 0.010864 -3.006870 1.001653 7 1 0 0.766808 -2.194403 -1.241174 8 1 0 -0.802127 1.128598 1.934115 9 16 0 -1.598149 0.341081 -0.318388 10 8 0 -0.811506 -0.903364 -1.160066 11 8 0 -1.454746 1.615875 -1.002516 12 6 0 1.371659 -0.252257 -0.382280 13 6 0 2.531715 -0.178299 -1.044167 14 1 0 3.228427 0.644593 -0.943933 15 1 0 2.872015 -0.926252 -1.748195 16 6 0 0.882278 0.771990 0.576570 17 6 0 1.526594 1.912723 0.850457 18 1 0 1.162490 2.655860 1.543492 19 1 0 2.458947 2.200383 0.386518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3533133 1.1280017 0.9668347 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 352.7319077884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009877 0.000016 0.001496 Ang= -1.14 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) = -0.313518095307E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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 0.002874513 -0.006474471 -0.001473815 2 6 0.004041022 -0.001260198 0.004661791 3 6 0.000003126 0.004525755 0.003095066 4 6 -0.003442850 0.005166392 0.001114524 5 1 0.002213980 -0.001056519 -0.001402549 6 1 0.000656836 0.001809995 -0.001397869 7 1 0.001236511 -0.000361218 0.002542647 8 1 -0.000945185 0.003000211 0.000395278 9 16 -0.000555392 -0.003814766 -0.001677585 10 8 -0.003855887 0.001383807 -0.005291286 11 8 0.001424064 -0.000187663 -0.000214002 12 6 0.003128293 0.000811878 -0.006570118 13 6 -0.002035555 -0.001135874 0.003740495 14 1 -0.000327883 -0.000593704 0.000720819 15 1 -0.000225036 -0.000835131 0.000538700 16 6 -0.001229552 -0.000285824 -0.003052845 17 6 -0.002263041 -0.000828540 0.003574641 18 1 -0.000301043 -0.000301368 0.000491147 19 1 -0.000396920 0.000437238 0.000204960 ------------------------------------------------------------------- Cartesian Forces: Max 0.006570118 RMS 0.002525682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007808167 RMS 0.001670674 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 8 9 10 DE= -1.45D-03 DEPred=-1.63D-03 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D+00 5.6113D-01 Trust test= 8.91D-01 RLast= 1.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00604 0.00961 0.01043 0.01166 Eigenvalues --- 0.01629 0.01963 0.03064 0.03072 0.03080 Eigenvalues --- 0.03300 0.04300 0.05185 0.07183 0.07333 Eigenvalues --- 0.07927 0.09232 0.10566 0.12237 0.13370 Eigenvalues --- 0.14883 0.15896 0.15965 0.16000 0.16001 Eigenvalues --- 0.16013 0.16413 0.17552 0.18972 0.21090 Eigenvalues --- 0.24991 0.25772 0.27224 0.27694 0.28252 Eigenvalues --- 0.29024 0.30632 0.30873 0.31448 0.31561 Eigenvalues --- 0.31614 0.33730 0.33849 0.33875 0.33893 Eigenvalues --- 0.35076 0.48159 0.60294 0.60845 0.66746 Eigenvalues --- 0.68850 RFO step: Lambda=-1.36825832D-03 EMin= 4.45849744D-03 Quartic linear search produced a step of -0.08463. Iteration 1 RMS(Cart)= 0.02739589 RMS(Int)= 0.00065617 Iteration 2 RMS(Cart)= 0.00065883 RMS(Int)= 0.00019764 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00019764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81636 -0.00233 -0.00147 -0.00225 -0.00372 2.81264 R2 2.52757 0.00781 0.00145 0.00929 0.01092 2.53850 R3 2.05084 -0.00062 0.00011 -0.00416 -0.00405 2.04678 R4 2.09580 -0.00315 -0.00180 -0.00409 -0.00589 2.08991 R5 3.59931 -0.00324 0.00864 -0.03007 -0.02152 3.57779 R6 2.84735 -0.00214 -0.00165 -0.00005 -0.00175 2.84560 R7 2.85418 -0.00006 0.00048 0.00014 0.00079 2.85497 R8 2.09774 -0.00072 0.00014 -0.00326 -0.00312 2.09463 R9 2.75107 -0.00449 -0.00237 -0.00858 -0.01094 2.74012 R10 2.87177 0.00141 0.00077 0.00459 0.00537 2.87714 R11 2.04369 -0.00031 0.00006 -0.00275 -0.00269 2.04100 R12 3.20467 0.00356 0.00501 -0.01136 -0.00647 3.19820 R13 2.74739 0.00142 -0.00160 -0.00011 -0.00171 2.74568 R14 2.52778 -0.00579 -0.00019 -0.00715 -0.00734 2.52045 R15 2.80799 0.00058 -0.00042 0.00130 0.00083 2.80882 R16 2.04633 -0.00066 -0.00019 -0.00308 -0.00328 2.04305 R17 2.04483 -0.00070 -0.00019 -0.00326 -0.00345 2.04138 R18 2.52929 -0.00455 0.00038 -0.00644 -0.00606 2.52323 R19 2.03979 0.00018 0.00001 -0.00110 -0.00108 2.03870 R20 2.04167 -0.00007 -0.00002 -0.00153 -0.00155 2.04011 A1 2.02642 0.00016 0.00079 -0.00101 -0.00027 2.02615 A2 2.09342 -0.00263 -0.00173 -0.00810 -0.01032 2.08310 A3 2.16296 0.00246 0.00093 0.01040 0.01083 2.17379 A4 1.99497 -0.00035 0.00155 -0.00758 -0.00622 1.98875 A5 1.79558 0.00141 -0.00176 0.02372 0.02214 1.81773 A6 1.96512 -0.00153 0.00054 -0.02320 -0.02294 1.94217 A7 1.92614 -0.00009 -0.00064 0.00044 -0.00027 1.92587 A8 1.97260 0.00043 0.00079 -0.00191 -0.00131 1.97129 A9 1.78874 0.00034 -0.00119 0.01448 0.01350 1.80224 A10 1.99039 0.00040 0.00061 0.00910 0.00968 2.00007 A11 1.84966 0.00061 -0.00008 0.00525 0.00527 1.85493 A12 1.92633 -0.00149 -0.00013 -0.01429 -0.01443 1.91190 A13 1.82500 -0.00044 -0.00135 -0.01530 -0.01671 1.80829 A14 1.97721 0.00136 0.00052 0.01553 0.01610 1.99331 A15 1.88472 -0.00046 0.00030 -0.00143 -0.00111 1.88361 A16 2.01152 -0.00118 0.00024 -0.00275 -0.00287 2.00864 A17 2.17800 0.00252 0.00102 0.01058 0.01055 2.18855 A18 2.09136 -0.00134 -0.00137 -0.00296 -0.00537 2.08599 A19 1.70079 -0.00039 -0.00124 -0.00610 -0.00749 1.69330 A20 1.86612 -0.00010 -0.00101 0.00335 0.00237 1.86849 A21 1.94351 0.00003 0.00012 0.00250 0.00269 1.94620 A22 2.01877 0.00153 0.00020 0.01558 0.01583 2.03460 A23 2.14458 -0.00268 -0.00176 -0.00566 -0.00737 2.13721 A24 1.96518 -0.00019 0.00024 -0.00089 -0.00075 1.96443 A25 2.17342 0.00286 0.00151 0.00655 0.00812 2.18154 A26 2.15819 -0.00050 -0.00029 -0.00226 -0.00256 2.15563 A27 2.16091 -0.00050 -0.00017 -0.00267 -0.00284 2.15808 A28 1.96401 0.00101 0.00046 0.00493 0.00539 1.96940 A29 1.95740 0.00164 0.00143 -0.00088 0.00039 1.95779 A30 2.15930 -0.00411 -0.00180 -0.01107 -0.01279 2.14651 A31 2.16637 0.00246 0.00035 0.01191 0.01234 2.17871 A32 2.16009 -0.00043 0.00004 -0.00292 -0.00288 2.15720 A33 2.15853 -0.00041 -0.00040 -0.00055 -0.00096 2.15758 A34 1.96437 0.00084 0.00037 0.00346 0.00383 1.96820 D1 -3.12462 -0.00030 -0.00106 -0.00514 -0.00631 -3.13093 D2 1.07011 -0.00093 0.00007 -0.01714 -0.01717 1.05294 D3 -0.84270 -0.00146 0.00215 -0.03716 -0.03490 -0.87760 D4 0.04598 -0.00002 -0.00079 -0.05258 -0.05330 -0.00731 D5 -2.04247 -0.00065 0.00034 -0.06458 -0.06415 -2.10662 D6 2.32790 -0.00119 0.00242 -0.08460 -0.08189 2.24602 D7 -0.03972 0.00044 -0.00038 0.01679 0.01643 -0.02328 D8 -3.10789 0.00054 0.00126 -0.06031 -0.05958 3.11572 D9 3.07158 0.00006 -0.00072 0.06599 0.06575 3.13733 D10 0.00341 0.00015 0.00092 -0.01112 -0.01026 -0.00685 D11 -0.95599 0.00009 -0.00036 0.00892 0.00854 -0.94745 D12 -2.96424 0.00024 0.00026 0.00767 0.00792 -2.95632 D13 -3.09151 -0.00028 -0.00085 0.00379 0.00294 -3.08857 D14 1.18344 -0.00013 -0.00023 0.00254 0.00232 1.18576 D15 1.08637 -0.00093 -0.00082 -0.00233 -0.00307 1.08330 D16 -0.92187 -0.00078 -0.00019 -0.00358 -0.00369 -0.92556 D17 0.81695 0.00194 -0.00192 0.03265 0.03064 0.84758 D18 -2.34052 0.00123 -0.00282 0.03020 0.02731 -2.31322 D19 3.11012 0.00042 0.00161 -0.00161 0.00003 3.11014 D20 -0.04735 -0.00029 0.00072 -0.00406 -0.00331 -0.05066 D21 -1.10016 0.00073 0.00051 0.00676 0.00731 -1.09285 D22 2.02555 0.00002 -0.00038 0.00432 0.00398 2.02953 D23 -3.13409 0.00120 -0.00057 0.02262 0.02210 -3.11198 D24 -0.06199 0.00129 -0.00199 0.09622 0.09402 0.03204 D25 -1.13627 0.00125 -0.00194 0.01206 0.01013 -1.12615 D26 1.93582 0.00134 -0.00337 0.08566 0.08205 2.01788 D27 0.90011 0.00029 -0.00170 0.00607 0.00444 0.90455 D28 -2.31098 0.00038 -0.00312 0.07967 0.07637 -2.23461 D29 1.04703 -0.00033 0.00001 -0.00643 -0.00640 1.04063 D30 -3.12758 0.00020 0.00002 -0.00101 -0.00106 -3.12863 D31 -1.01719 0.00132 0.00005 0.00817 0.00820 -1.00899 D32 2.27664 -0.00039 0.00256 -0.01100 -0.00855 2.26809 D33 -0.86685 -0.00093 0.00150 -0.00927 -0.00791 -0.87475 D34 0.02053 -0.00078 0.00139 -0.02410 -0.02275 -0.00222 D35 -3.12295 -0.00132 0.00033 -0.02238 -0.02211 3.13813 D36 -1.99207 -0.00072 0.00256 -0.01319 -0.01056 -2.00263 D37 1.14763 -0.00126 0.00150 -0.01147 -0.00992 1.13772 D38 -0.05147 -0.00004 0.00028 -0.00168 -0.00139 -0.05286 D39 1.89433 -0.00032 -0.00139 -0.00009 -0.00150 1.89283 D40 3.13655 -0.00030 -0.00187 -0.00906 -0.01093 3.12562 D41 0.00975 -0.00038 -0.00200 -0.00938 -0.01139 -0.00164 D42 -0.00292 0.00031 -0.00066 -0.01098 -0.01164 -0.01456 D43 -3.12972 0.00023 -0.00080 -0.01131 -0.01210 3.14136 D44 0.03092 -0.00045 0.00045 -0.01137 -0.01099 0.01994 D45 -3.09472 0.00034 0.00138 -0.00867 -0.00731 -3.10203 D46 -3.11260 -0.00101 -0.00067 -0.00963 -0.01035 -3.12295 D47 0.04495 -0.00022 0.00027 -0.00692 -0.00667 0.03828 D48 0.01060 0.00042 0.00095 0.01429 0.01526 0.02586 D49 -3.10816 0.00035 0.00069 0.01502 0.01573 -3.09243 D50 3.13443 -0.00040 -0.00003 0.01140 0.01135 -3.13740 D51 0.01567 -0.00046 -0.00030 0.01213 0.01182 0.02749 Item Value Threshold Converged? Maximum Force 0.007808 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.143846 0.001800 NO RMS Displacement 0.027566 0.001200 NO Predicted change in Energy=-7.213514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254121 0.578221 -0.101165 2 6 0 0.219140 0.407629 -0.226412 3 6 0 -0.629311 2.905214 -0.152305 4 6 0 -1.702389 1.844326 -0.078236 5 1 0 -1.887897 -0.298752 -0.052437 6 1 0 -2.739326 2.139773 -0.015140 7 1 0 -1.005890 3.946548 -0.103040 8 1 0 0.548196 -0.647895 -0.252481 9 16 0 0.917418 1.277175 1.303567 10 8 0 0.159822 2.770277 1.056659 11 8 0 2.355586 1.372749 1.120254 12 6 0 0.281575 2.626263 -1.339962 13 6 0 0.591284 3.561058 -2.239498 14 1 0 1.247268 3.385735 -3.080807 15 1 0 0.224318 4.576237 -2.198381 16 6 0 0.768524 1.222199 -1.367539 17 6 0 1.613262 0.725651 -2.274574 18 1 0 1.951115 -0.298912 -2.277873 19 1 0 2.047463 1.311352 -3.070764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488384 0.000000 3 C 2.409959 2.638805 0.000000 4 C 1.343314 2.403815 1.510783 0.000000 5 H 1.083110 2.229091 3.443750 2.151247 0.000000 6 H 2.156776 3.434747 2.248751 1.080051 2.583162 7 H 3.377462 3.746982 1.108430 2.214738 4.336251 8 H 2.185087 1.105933 3.744481 3.362538 2.469103 9 S 2.679065 1.893288 2.676274 3.015697 3.491717 10 O 2.853927 2.689218 1.450011 2.369219 3.852555 11 O 3.892702 2.703584 3.588518 4.257455 4.709169 12 C 2.843846 2.483190 1.522517 2.477800 3.862648 13 C 4.107956 3.759670 2.505266 3.588754 5.082097 14 H 4.797640 4.251322 3.511206 4.482393 5.707516 15 H 4.750603 4.611506 2.776226 3.958605 5.729926 16 C 2.471742 1.505829 2.502654 2.855653 3.331571 17 C 3.601018 2.497936 3.779373 4.131450 4.271466 18 H 3.972525 2.776225 4.630665 4.772835 4.437407 19 H 4.500718 3.499975 4.268831 4.827077 5.214384 6 7 8 9 10 6 H 0.000000 7 H 2.505387 0.000000 8 H 4.316854 4.852466 0.000000 9 S 3.981814 3.578157 2.502700 0.000000 10 O 3.154576 2.021732 3.680840 1.692415 0.000000 11 O 5.275944 4.406860 3.038760 1.452951 2.603557 12 C 3.334317 2.220517 3.460320 3.035224 2.404030 13 C 4.249798 2.695184 4.654608 4.227977 3.417038 14 H 5.181087 3.776020 4.975771 4.876224 4.322031 15 H 4.414305 2.510055 5.584172 4.860848 3.723029 16 C 3.869876 3.488493 2.188413 2.675818 2.940034 17 C 5.103902 4.685051 2.666431 3.686662 4.170144 18 H 5.750424 5.612282 2.488409 4.047134 4.873167 19 H 5.739031 5.007456 3.745553 4.518069 4.767314 11 12 13 14 15 11 O 0.000000 12 C 3.453330 0.000000 13 C 4.380570 1.333763 0.000000 14 H 4.788465 2.130704 1.081135 0.000000 15 H 5.081140 2.131328 1.080252 1.800665 0.000000 16 C 2.954750 1.486363 2.502396 2.800959 3.498003 17 C 3.534776 2.501843 3.014167 2.803571 4.094140 18 H 3.808584 3.496239 4.092674 3.836239 5.172545 19 H 4.202778 2.800541 2.805822 2.223394 3.839842 16 17 18 19 16 C 0.000000 17 C 1.335236 0.000000 18 H 2.130964 1.078835 0.000000 19 H 2.131809 1.079580 1.797473 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 -0.375859 -1.010423 1.689603 2 6 0 -0.448678 0.385593 1.178602 3 6 0 0.451556 -1.403580 -0.539458 4 6 0 0.095684 -1.929865 0.831252 5 1 0 -0.680438 -1.219687 2.707723 6 1 0 0.233098 -2.978385 1.050871 7 1 0 0.811810 -2.174050 -1.250238 8 1 0 -0.831447 1.114506 1.917021 9 16 0 -1.619742 0.274861 -0.304936 10 8 0 -0.789125 -0.944914 -1.133483 11 8 0 -1.540122 1.544740 -1.006460 12 6 0 1.376269 -0.202177 -0.399475 13 6 0 2.520555 -0.097020 -1.076582 14 1 0 3.182653 0.754323 -1.001124 15 1 0 2.878170 -0.846339 -1.767651 16 6 0 0.856227 0.809028 0.557760 17 6 0 1.447852 1.974046 0.832657 18 1 0 1.054252 2.692511 1.534634 19 1 0 2.360112 2.307118 0.361130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568414 1.1255171 0.9685800 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 352.9272572463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.005312 -0.006840 -0.021075 Ang= 2.61 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) = -0.320960770597E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 -0.001670699 0.001033866 -0.001455652 2 6 0.002547762 -0.001849788 0.003432810 3 6 0.000519240 0.001472320 0.003353404 4 6 -0.001566809 -0.001288821 -0.003190711 5 1 0.000800191 -0.000733432 0.000714326 6 1 0.000400016 0.000790038 0.000875718 7 1 0.000368181 0.000079727 0.000591678 8 1 0.000011939 0.000920065 0.000538475 9 16 -0.001463572 -0.003773390 -0.000821199 10 8 -0.002098784 0.002823096 -0.001494746 11 8 0.002324655 -0.000058450 -0.000421529 12 6 0.001502807 -0.001301266 -0.002704062 13 6 -0.000609925 0.000475909 0.000888480 14 1 0.000112953 -0.000388729 -0.000429138 15 1 -0.000123756 0.000433127 0.000297960 16 6 -0.001063525 0.002067889 -0.000323956 17 6 -0.000008203 -0.000517289 0.000459499 18 1 0.000339789 -0.000588422 0.000277663 19 1 -0.000322261 0.000403551 -0.000589020 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773390 RMS 0.001440073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121648 RMS 0.000693744 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 DE= -7.44D-04 DEPred=-7.21D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 5.0454D+00 7.0209D-01 Trust test= 1.03D+00 RLast= 2.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.00598 0.00952 0.01050 0.01536 Eigenvalues --- 0.01700 0.01899 0.03070 0.03072 0.03083 Eigenvalues --- 0.03256 0.04378 0.05079 0.06634 0.07150 Eigenvalues --- 0.07864 0.09155 0.10465 0.12010 0.13311 Eigenvalues --- 0.14930 0.15884 0.15960 0.16000 0.16007 Eigenvalues --- 0.16018 0.16021 0.17431 0.19068 0.20997 Eigenvalues --- 0.24913 0.25036 0.27181 0.27636 0.28201 Eigenvalues --- 0.28912 0.30456 0.30889 0.31460 0.31584 Eigenvalues --- 0.31591 0.33257 0.33850 0.33875 0.33883 Eigenvalues --- 0.35404 0.48035 0.60097 0.61267 0.65359 Eigenvalues --- 0.68450 RFO step: Lambda=-3.52310138D-04 EMin= 4.49413366D-03 Quartic linear search produced a step of 0.07287. Iteration 1 RMS(Cart)= 0.01540674 RMS(Int)= 0.00016190 Iteration 2 RMS(Cart)= 0.00018352 RMS(Int)= 0.00006940 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81264 0.00115 -0.00027 0.00658 0.00636 2.81900 R2 2.53850 0.00051 0.00080 -0.00094 -0.00006 2.53843 R3 2.04678 0.00016 -0.00030 -0.00005 -0.00034 2.04644 R4 2.08991 -0.00089 -0.00043 -0.00150 -0.00193 2.08798 R5 3.57779 -0.00208 -0.00157 -0.01504 -0.01662 3.56118 R6 2.84560 0.00104 -0.00013 0.00771 0.00756 2.85317 R7 2.85497 0.00117 0.00006 0.00396 0.00402 2.85899 R8 2.09463 -0.00002 -0.00023 -0.00036 -0.00058 2.09405 R9 2.74012 -0.00125 -0.00080 -0.00158 -0.00241 2.73772 R10 2.87714 0.00150 0.00039 0.00429 0.00470 2.88184 R11 2.04100 -0.00012 -0.00020 -0.00100 -0.00120 2.03980 R12 3.19820 0.00312 -0.00047 -0.00146 -0.00200 3.19621 R13 2.74568 0.00235 -0.00012 0.00689 0.00676 2.75244 R14 2.52045 -0.00029 -0.00053 -0.00058 -0.00112 2.51933 R15 2.80882 -0.00017 0.00006 0.00064 0.00069 2.80951 R16 2.04305 0.00047 -0.00024 0.00151 0.00128 2.04433 R17 2.04138 0.00046 -0.00025 0.00146 0.00121 2.04259 R18 2.52323 0.00017 -0.00044 0.00001 -0.00044 2.52279 R19 2.03870 0.00066 -0.00008 0.00215 0.00207 2.04077 R20 2.04011 0.00052 -0.00011 0.00169 0.00158 2.04169 A1 2.02615 0.00023 -0.00002 -0.00037 -0.00048 2.02567 A2 2.08310 -0.00117 -0.00075 -0.00621 -0.00705 2.07605 A3 2.17379 0.00094 0.00079 0.00629 0.00698 2.18077 A4 1.98875 0.00021 -0.00045 0.00126 0.00081 1.98956 A5 1.81773 0.00079 0.00161 0.00593 0.00757 1.82530 A6 1.94217 -0.00122 -0.00167 -0.01073 -0.01248 1.92970 A7 1.92587 -0.00056 -0.00002 -0.00557 -0.00563 1.92023 A8 1.97129 0.00053 -0.00010 0.00215 0.00204 1.97333 A9 1.80224 0.00028 0.00098 0.00789 0.00895 1.81119 A10 2.00007 0.00019 0.00071 0.00279 0.00357 2.00364 A11 1.85493 0.00064 0.00038 0.01085 0.01128 1.86621 A12 1.91190 -0.00087 -0.00105 -0.01248 -0.01367 1.89824 A13 1.80829 -0.00033 -0.00122 -0.00582 -0.00709 1.80120 A14 1.99331 0.00027 0.00117 0.00301 0.00420 1.99751 A15 1.88361 0.00019 -0.00008 0.00325 0.00326 1.88687 A16 2.00864 -0.00012 -0.00021 -0.00152 -0.00202 2.00662 A17 2.18855 0.00093 0.00077 0.00584 0.00637 2.19492 A18 2.08599 -0.00081 -0.00039 -0.00422 -0.00484 2.08115 A19 1.69330 0.00002 -0.00055 -0.00164 -0.00224 1.69106 A20 1.86849 -0.00024 0.00017 -0.00011 0.00009 1.86858 A21 1.94620 0.00018 0.00020 0.00231 0.00254 1.94874 A22 2.03460 -0.00011 0.00115 0.00433 0.00541 2.04002 A23 2.13721 -0.00117 -0.00054 -0.00304 -0.00354 2.13367 A24 1.96443 -0.00026 -0.00005 -0.00399 -0.00411 1.96032 A25 2.18154 0.00143 0.00059 0.00703 0.00765 2.18919 A26 2.15563 -0.00020 -0.00019 -0.00124 -0.00143 2.15420 A27 2.15808 -0.00012 -0.00021 -0.00103 -0.00124 2.15683 A28 1.96940 0.00032 0.00039 0.00230 0.00269 1.97209 A29 1.95779 0.00064 0.00003 0.00203 0.00195 1.95974 A30 2.14651 -0.00103 -0.00093 -0.00420 -0.00508 2.14142 A31 2.17871 0.00039 0.00090 0.00226 0.00321 2.18192 A32 2.15720 0.00000 -0.00021 -0.00048 -0.00070 2.15651 A33 2.15758 -0.00030 -0.00007 -0.00157 -0.00164 2.15593 A34 1.96820 0.00030 0.00028 0.00214 0.00242 1.97062 D1 -3.13093 -0.00024 -0.00046 0.01402 0.01354 -3.11739 D2 1.05294 -0.00019 -0.00125 0.01622 0.01498 1.06792 D3 -0.87760 -0.00041 -0.00254 0.00858 0.00609 -0.87151 D4 -0.00731 0.00033 -0.00388 -0.00299 -0.00679 -0.01410 D5 -2.10662 0.00038 -0.00467 -0.00079 -0.00535 -2.11197 D6 2.24602 0.00016 -0.00597 -0.00844 -0.01424 2.23178 D7 -0.02328 -0.00014 0.00120 -0.02897 -0.02776 -0.05104 D8 3.11572 0.00082 -0.00434 0.01321 0.00894 3.12466 D9 3.13733 -0.00072 0.00479 -0.01082 -0.00589 3.13144 D10 -0.00685 0.00024 -0.00075 0.03136 0.03081 0.02396 D11 -0.94745 0.00050 0.00062 0.00514 0.00578 -0.94167 D12 -2.95632 0.00037 0.00058 0.00332 0.00389 -2.95243 D13 -3.08857 0.00008 0.00021 0.00305 0.00330 -3.08527 D14 1.18576 -0.00006 0.00017 0.00123 0.00141 1.18717 D15 1.08330 -0.00042 -0.00022 -0.00124 -0.00141 1.08189 D16 -0.92556 -0.00056 -0.00027 -0.00306 -0.00330 -0.92886 D17 0.84758 0.00063 0.00223 0.01471 0.01689 0.86448 D18 -2.31322 0.00046 0.00199 0.01992 0.02187 -2.29135 D19 3.11014 0.00031 0.00000 0.00895 0.00896 3.11910 D20 -0.05066 0.00014 -0.00024 0.01416 0.01393 -0.03673 D21 -1.09285 0.00007 0.00053 0.00823 0.00879 -1.08406 D22 2.02953 -0.00009 0.00029 0.01344 0.01376 2.04330 D23 -3.11198 0.00062 0.00161 0.02900 0.03054 -3.08144 D24 0.03204 -0.00027 0.00685 -0.01053 -0.00361 0.02843 D25 -1.12615 0.00073 0.00074 0.03019 0.03092 -1.09523 D26 2.01788 -0.00017 0.00598 -0.00934 -0.00323 2.01465 D27 0.90455 0.00087 0.00032 0.03361 0.03388 0.93844 D28 -2.23461 -0.00003 0.00556 -0.00592 -0.00026 -2.23487 D29 1.04063 -0.00036 -0.00047 -0.00218 -0.00271 1.03792 D30 -3.12863 0.00000 -0.00008 0.00314 0.00305 -3.12558 D31 -1.00899 0.00023 0.00060 0.00512 0.00573 -1.00326 D32 2.26809 -0.00048 -0.00062 -0.01231 -0.01289 2.25520 D33 -0.87475 -0.00068 -0.00058 -0.00885 -0.00937 -0.88413 D34 -0.00222 -0.00020 -0.00166 -0.00764 -0.00926 -0.01148 D35 3.13813 -0.00040 -0.00161 -0.00418 -0.00575 3.13238 D36 -2.00263 -0.00007 -0.00077 -0.00425 -0.00498 -2.00761 D37 1.13772 -0.00027 -0.00072 -0.00079 -0.00147 1.13625 D38 -0.05286 -0.00007 -0.00010 -0.00614 -0.00625 -0.05911 D39 1.89283 -0.00028 -0.00011 -0.00637 -0.00649 1.88635 D40 3.12562 0.00010 -0.00080 0.01923 0.01846 -3.13911 D41 -0.00164 0.00004 -0.00083 0.01735 0.01654 0.01490 D42 -0.01456 0.00033 -0.00085 0.01534 0.01448 -0.00009 D43 3.14136 0.00027 -0.00088 0.01346 0.01256 -3.12926 D44 0.01994 -0.00015 -0.00080 -0.01156 -0.01234 0.00759 D45 -3.10203 0.00004 -0.00053 -0.01681 -0.01735 -3.11937 D46 -3.12295 -0.00036 -0.00075 -0.00801 -0.00870 -3.13165 D47 0.03828 -0.00017 -0.00049 -0.01325 -0.01371 0.02457 D48 0.02586 -0.00014 0.00111 -0.02061 -0.01950 0.00636 D49 -3.09243 -0.00033 0.00115 -0.02583 -0.02469 -3.11712 D50 -3.13740 -0.00033 0.00083 -0.01474 -0.01391 3.13188 D51 0.02749 -0.00052 0.00086 -0.01997 -0.01910 0.00839 Item Value Threshold Converged? Maximum Force 0.003122 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.065440 0.001800 NO RMS Displacement 0.015462 0.001200 NO Predicted change in Energy=-1.816112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249265 0.577773 -0.103033 2 6 0 0.229058 0.411228 -0.213233 3 6 0 -0.627518 2.905954 -0.149564 4 6 0 -1.702468 1.842290 -0.104870 5 1 0 -1.874839 -0.305366 -0.064820 6 1 0 -2.738079 2.141300 -0.047909 7 1 0 -1.001412 3.947421 -0.090560 8 1 0 0.562313 -0.642046 -0.232771 9 16 0 0.919111 1.278103 1.311127 10 8 0 0.154792 2.766164 1.061752 11 8 0 2.360946 1.377459 1.130241 12 6 0 0.286505 2.629894 -1.338676 13 6 0 0.591958 3.569020 -2.234268 14 1 0 1.236051 3.393672 -3.085568 15 1 0 0.231609 4.586631 -2.179981 16 6 0 0.769943 1.224203 -1.364799 17 6 0 1.600605 0.716686 -2.278399 18 1 0 1.943894 -0.307191 -2.269836 19 1 0 2.012834 1.291651 -3.094968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491751 0.000000 3 C 2.410220 2.638453 0.000000 4 C 1.343280 2.406341 1.512910 0.000000 5 H 1.082930 2.227536 3.446094 2.154934 0.000000 6 H 2.159682 3.438660 2.247108 1.079417 2.594542 7 H 3.378775 3.746167 1.108121 2.218842 4.341628 8 H 2.187831 1.104910 3.743116 3.364151 2.466023 9 S 2.681822 1.884495 2.678727 3.032496 3.493818 10 O 2.849063 2.678960 1.448737 2.379909 3.850048 11 O 3.897959 2.698791 3.592369 4.272342 4.711894 12 C 2.845454 2.488454 1.525003 2.469537 3.861331 13 C 4.108507 3.766687 2.504550 3.574959 5.079613 14 H 4.795998 4.261375 3.511535 4.463882 5.699600 15 H 4.751594 4.615419 2.772249 3.946916 5.730852 16 C 2.467210 1.509831 2.501595 2.842933 3.320301 17 C 3.587935 2.497871 3.780128 4.111145 4.245379 18 H 3.959098 2.772436 4.629472 4.754293 4.409628 19 H 4.483591 3.501628 4.272334 4.800767 5.181338 6 7 8 9 10 6 H 0.000000 7 H 2.505974 0.000000 8 H 4.321316 4.850635 0.000000 9 S 3.995889 3.574688 2.489558 0.000000 10 O 3.160776 2.014944 3.668482 1.691359 0.000000 11 O 5.288813 4.404601 3.028412 1.456530 2.607740 12 C 3.324592 2.225399 3.464778 3.041214 2.407898 13 C 4.231749 2.697684 4.662611 4.233811 3.420445 14 H 5.156502 3.779279 4.987924 4.889479 4.331646 15 H 4.398228 2.508906 5.589279 4.858687 3.718714 16 C 3.857652 3.489599 2.192597 2.680622 2.940103 17 C 5.082204 4.689859 2.666233 3.696528 4.177002 18 H 5.731748 5.614783 2.484054 4.048040 4.872974 19 H 5.707683 5.016499 3.746380 4.539833 4.785899 11 12 13 14 15 11 O 0.000000 12 C 3.459400 0.000000 13 C 4.387731 1.333171 0.000000 14 H 4.806615 2.129935 1.081810 0.000000 15 H 5.078428 2.130639 1.080893 1.803370 0.000000 16 C 2.963107 1.486729 2.507155 2.808006 3.501463 17 C 3.554373 2.504058 3.025744 2.819694 4.106130 18 H 3.817394 3.498638 4.105364 3.855236 5.185507 19 H 4.240393 2.802796 2.818883 2.240975 3.855756 16 17 18 19 16 C 0.000000 17 C 1.335005 0.000000 18 H 2.131295 1.079928 0.000000 19 H 2.131388 1.080417 1.800526 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 -0.346243 -1.002835 1.697030 2 6 0 -0.457733 0.388113 1.169625 3 6 0 0.470183 -1.398345 -0.535946 4 6 0 0.157700 -1.916244 0.850788 5 1 0 -0.634473 -1.199369 2.722230 6 1 0 0.320192 -2.959999 1.072853 7 1 0 0.829190 -2.166739 -1.249121 8 1 0 -0.853355 1.115607 1.901104 9 16 0 -1.630838 0.246297 -0.298378 10 8 0 -0.784579 -0.967352 -1.117888 11 8 0 -1.577296 1.514735 -1.012294 12 6 0 1.378296 -0.179569 -0.411242 13 6 0 2.514904 -0.065969 -1.098673 14 1 0 3.174121 0.788465 -1.023243 15 1 0 2.868289 -0.811535 -1.796941 16 6 0 0.846323 0.825221 0.546758 17 6 0 1.424353 1.994850 0.829759 18 1 0 1.012212 2.711891 1.524193 19 1 0 2.345524 2.330542 0.375826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3583960 1.1201492 0.9675428 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 352.8057085237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.003013 -0.003197 -0.008500 Ang= 1.10 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) = -0.322627736330E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 -0.000342856 0.000762373 -0.003274865 2 6 0.001015988 -0.000267685 0.001456772 3 6 0.001080620 0.000505307 0.001231883 4 6 0.000094348 -0.000638127 0.001474323 5 1 0.000360504 -0.000323630 0.001039456 6 1 0.000032793 0.000352731 -0.000047055 7 1 0.000015612 0.000031356 0.000036408 8 1 -0.000048459 0.000362642 -0.000035021 9 16 0.001682417 -0.003047514 -0.000133153 10 8 -0.002724097 0.002810809 -0.001454679 11 8 -0.000659526 -0.000092171 -0.000167493 12 6 0.000614750 -0.001711347 -0.000898640 13 6 -0.000126005 0.000244542 0.000118225 14 1 0.000180586 -0.000054585 -0.000003923 15 1 -0.000100975 0.000078123 0.000017723 16 6 -0.001085314 0.001186576 0.000683281 17 6 -0.000028219 -0.000297981 -0.000047873 18 1 0.000050363 -0.000053551 0.000022984 19 1 -0.000012529 0.000152133 -0.000018354 ------------------------------------------------------------------- Cartesian Forces: Max 0.003274865 RMS 0.001019419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002841023 RMS 0.000416873 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.67D-04 DEPred=-1.82D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D+00 3.3337D-01 Trust test= 9.18D-01 RLast= 1.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00452 0.00632 0.00997 0.01184 0.01671 Eigenvalues --- 0.01735 0.02036 0.03069 0.03071 0.03086 Eigenvalues --- 0.03226 0.04295 0.05014 0.06190 0.07103 Eigenvalues --- 0.07811 0.09093 0.10360 0.11623 0.13309 Eigenvalues --- 0.14560 0.15264 0.15899 0.15999 0.16002 Eigenvalues --- 0.16011 0.16024 0.17476 0.19049 0.20916 Eigenvalues --- 0.24345 0.25055 0.27197 0.27547 0.28109 Eigenvalues --- 0.28500 0.30263 0.30937 0.31466 0.31553 Eigenvalues --- 0.31605 0.33063 0.33852 0.33875 0.33882 Eigenvalues --- 0.35491 0.48523 0.58906 0.60680 0.65324 Eigenvalues --- 0.68809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.08662025D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93123 0.06877 Iteration 1 RMS(Cart)= 0.00705309 RMS(Int)= 0.00012798 Iteration 2 RMS(Cart)= 0.00009500 RMS(Int)= 0.00010084 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81900 -0.00006 -0.00044 0.00335 0.00295 2.82195 R2 2.53843 -0.00003 0.00000 -0.00087 -0.00079 2.53764 R3 2.04644 0.00009 0.00002 -0.00011 -0.00008 2.04636 R4 2.08798 -0.00036 0.00013 -0.00192 -0.00179 2.08619 R5 3.56118 -0.00105 0.00114 -0.00800 -0.00690 3.55428 R6 2.85317 -0.00035 -0.00052 0.00130 0.00080 2.85397 R7 2.85899 0.00011 -0.00028 0.00225 0.00201 2.86099 R8 2.09405 0.00003 0.00004 -0.00027 -0.00023 2.09382 R9 2.73772 -0.00160 0.00017 -0.00635 -0.00617 2.73155 R10 2.88184 0.00052 -0.00032 0.00510 0.00471 2.88655 R11 2.03980 0.00006 0.00008 -0.00070 -0.00062 2.03918 R12 3.19621 0.00284 0.00014 0.00311 0.00322 3.19943 R13 2.75244 -0.00064 -0.00047 0.00190 0.00144 2.75388 R14 2.51933 0.00009 0.00008 -0.00087 -0.00080 2.51853 R15 2.80951 -0.00091 -0.00005 -0.00272 -0.00282 2.80669 R16 2.04433 0.00012 -0.00009 0.00086 0.00077 2.04509 R17 2.04259 0.00011 -0.00008 0.00076 0.00067 2.04326 R18 2.52279 0.00011 0.00003 -0.00043 -0.00040 2.52239 R19 2.04077 0.00007 -0.00014 0.00111 0.00096 2.04173 R20 2.04169 0.00009 -0.00011 0.00097 0.00086 2.04256 A1 2.02567 0.00019 0.00003 0.00097 0.00074 2.02640 A2 2.07605 -0.00053 0.00048 -0.00560 -0.00560 2.07045 A3 2.18077 0.00035 -0.00048 0.00646 0.00549 2.18625 A4 1.98956 0.00016 -0.00006 0.00084 0.00076 1.99032 A5 1.82530 0.00022 -0.00052 0.01001 0.00953 1.83484 A6 1.92970 -0.00055 0.00086 -0.01260 -0.01176 1.91793 A7 1.92023 -0.00019 0.00039 -0.00343 -0.00306 1.91718 A8 1.97333 0.00015 -0.00014 0.00184 0.00165 1.97498 A9 1.81119 0.00023 -0.00062 0.00446 0.00389 1.81508 A10 2.00364 0.00012 -0.00025 0.00170 0.00145 2.00509 A11 1.86621 0.00001 -0.00078 -0.00042 -0.00122 1.86499 A12 1.89824 -0.00040 0.00094 -0.00412 -0.00315 1.89509 A13 1.80120 -0.00023 0.00049 -0.00390 -0.00343 1.79777 A14 1.99751 0.00025 -0.00029 0.00233 0.00205 1.99956 A15 1.88687 0.00027 -0.00022 0.00466 0.00446 1.89133 A16 2.00662 0.00004 0.00014 -0.00062 -0.00056 2.00605 A17 2.19492 0.00035 -0.00044 0.00587 0.00512 2.20004 A18 2.08115 -0.00038 0.00033 -0.00412 -0.00409 2.07706 A19 1.69106 -0.00027 0.00015 -0.00020 -0.00013 1.69094 A20 1.86858 -0.00024 -0.00001 -0.00269 -0.00268 1.86590 A21 1.94874 0.00004 -0.00017 0.00071 0.00054 1.94928 A22 2.04002 -0.00021 -0.00037 0.00099 0.00065 2.04067 A23 2.13367 -0.00032 0.00024 -0.00367 -0.00339 2.13028 A24 1.96032 0.00001 0.00028 -0.00056 -0.00035 1.95997 A25 2.18919 0.00031 -0.00053 0.00424 0.00374 2.19293 A26 2.15420 -0.00007 0.00010 -0.00108 -0.00098 2.15322 A27 2.15683 -0.00002 0.00009 -0.00080 -0.00072 2.15612 A28 1.97209 0.00008 -0.00019 0.00187 0.00169 1.97378 A29 1.95974 0.00052 -0.00013 0.00085 0.00072 1.96046 A30 2.14142 -0.00033 0.00035 -0.00283 -0.00249 2.13893 A31 2.18192 -0.00019 -0.00022 0.00207 0.00184 2.18376 A32 2.15651 0.00008 0.00005 -0.00009 -0.00005 2.15646 A33 2.15593 -0.00017 0.00011 -0.00168 -0.00156 2.15437 A34 1.97062 0.00008 -0.00017 0.00178 0.00162 1.97224 D1 -3.11739 -0.00018 -0.00093 -0.01968 -0.02057 -3.13796 D2 1.06792 -0.00018 -0.00103 -0.02260 -0.02363 1.04429 D3 -0.87151 -0.00032 -0.00042 -0.02742 -0.02782 -0.89933 D4 -0.01410 0.00044 0.00047 0.03047 0.03079 0.01669 D5 -2.11197 0.00044 0.00037 0.02754 0.02773 -2.08425 D6 2.23178 0.00030 0.00098 0.02273 0.02354 2.25532 D7 -0.05104 0.00047 0.00191 0.02792 0.02985 -0.02119 D8 3.12466 0.00016 -0.00061 -0.01129 -0.01198 3.11267 D9 3.13144 -0.00018 0.00040 -0.02531 -0.02508 3.10637 D10 0.02396 -0.00048 -0.00212 -0.06452 -0.06691 -0.04295 D11 -0.94167 0.00012 -0.00040 0.00489 0.00446 -0.93722 D12 -2.95243 0.00025 -0.00027 0.00494 0.00467 -2.94776 D13 -3.08527 -0.00010 -0.00023 -0.00027 -0.00053 -3.08580 D14 1.18717 0.00004 -0.00010 -0.00021 -0.00033 1.18684 D15 1.08189 -0.00031 0.00010 -0.00325 -0.00316 1.07873 D16 -0.92886 -0.00017 0.00023 -0.00320 -0.00295 -0.93181 D17 0.86448 0.00008 -0.00116 0.00770 0.00651 0.87099 D18 -2.29135 0.00010 -0.00150 0.01424 0.01271 -2.27864 D19 3.11910 -0.00005 -0.00062 -0.00041 -0.00106 3.11804 D20 -0.03673 -0.00003 -0.00096 0.00613 0.00514 -0.03159 D21 -1.08406 -0.00006 -0.00060 -0.00080 -0.00145 -1.08551 D22 2.04330 -0.00004 -0.00095 0.00574 0.00475 2.04805 D23 -3.08144 -0.00029 -0.00210 -0.01099 -0.01304 -3.09448 D24 0.02843 0.00001 0.00025 0.02568 0.02582 0.05425 D25 -1.09523 -0.00050 -0.00213 -0.01512 -0.01725 -1.11247 D26 2.01465 -0.00020 0.00022 0.02155 0.02161 2.03626 D27 0.93844 -0.00038 -0.00233 -0.01197 -0.01427 0.92416 D28 -2.23487 -0.00008 0.00002 0.02469 0.02459 -2.21029 D29 1.03792 -0.00001 0.00019 -0.00091 -0.00074 1.03718 D30 -3.12558 0.00002 -0.00021 -0.00112 -0.00136 -3.12694 D31 -1.00326 0.00032 -0.00039 0.00175 0.00131 -1.00195 D32 2.25520 0.00007 0.00089 -0.00348 -0.00260 2.25260 D33 -0.88413 0.00000 0.00064 -0.00708 -0.00643 -0.89056 D34 -0.01148 0.00005 0.00064 -0.00412 -0.00351 -0.01499 D35 3.13238 -0.00002 0.00040 -0.00773 -0.00734 3.12504 D36 -2.00761 0.00001 0.00034 -0.00365 -0.00333 -2.01094 D37 1.13625 -0.00006 0.00010 -0.00725 -0.00716 1.12909 D38 -0.05911 -0.00001 0.00043 0.00214 0.00256 -0.05655 D39 1.88635 -0.00040 0.00045 -0.00075 -0.00032 1.88602 D40 -3.13911 -0.00015 -0.00127 0.00234 0.00108 -3.13803 D41 0.01490 -0.00008 -0.00114 0.00312 0.00199 0.01689 D42 -0.00009 -0.00007 -0.00100 0.00643 0.00543 0.00534 D43 -3.12926 0.00000 -0.00086 0.00721 0.00634 -3.12292 D44 0.00759 0.00004 0.00085 0.00481 0.00564 0.01324 D45 -3.11937 0.00002 0.00119 -0.00186 -0.00070 -3.12008 D46 -3.13165 -0.00003 0.00060 0.00108 0.00166 -3.12999 D47 0.02457 -0.00005 0.00094 -0.00559 -0.00469 0.01988 D48 0.00636 -0.00005 0.00134 -0.01193 -0.01060 -0.00423 D49 -3.11712 0.00000 0.00170 -0.01296 -0.01127 -3.12839 D50 3.13188 -0.00002 0.00096 -0.00456 -0.00360 3.12828 D51 0.00839 0.00003 0.00131 -0.00559 -0.00427 0.00411 Item Value Threshold Converged? Maximum Force 0.002841 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.033348 0.001800 NO RMS Displacement 0.007080 0.001200 NO Predicted change in Energy=-8.760816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248538 0.579491 -0.120680 2 6 0 0.232712 0.412652 -0.210367 3 6 0 -0.624149 2.907446 -0.145600 4 6 0 -1.700652 1.843812 -0.101533 5 1 0 -1.868017 -0.306907 -0.064257 6 1 0 -2.735416 2.147776 -0.065424 7 1 0 -0.995456 3.949470 -0.082500 8 1 0 0.566510 -0.639500 -0.227372 9 16 0 0.917049 1.275093 1.314576 10 8 0 0.154705 2.765875 1.063838 11 8 0 2.360072 1.371310 1.135344 12 6 0 0.286573 2.629023 -1.339883 13 6 0 0.586486 3.569622 -2.235175 14 1 0 1.226313 3.395071 -3.090363 15 1 0 0.226080 4.587314 -2.175947 16 6 0 0.772486 1.225709 -1.362950 17 6 0 1.599339 0.714321 -2.277535 18 1 0 1.946542 -0.308709 -2.263223 19 1 0 2.003398 1.285978 -3.101085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493312 0.000000 3 C 2.410364 2.638636 0.000000 4 C 1.342864 2.407896 1.513973 0.000000 5 H 1.082885 2.225349 3.447591 2.157544 0.000000 6 H 2.161800 3.441140 2.245211 1.079090 2.603431 7 H 3.379684 3.746175 1.108000 2.220689 4.344933 8 H 2.189000 1.103963 3.742349 3.364922 2.462549 9 S 2.689533 1.880844 2.678055 3.030043 3.487190 10 O 2.855249 2.677189 1.445474 2.377107 3.847855 11 O 3.902132 2.693626 3.592507 4.271135 4.704486 12 C 2.836125 2.488174 1.527497 2.469642 3.858649 13 C 4.096252 3.767155 2.504084 3.572372 5.075918 14 H 4.782405 4.263384 3.511926 4.461685 5.695335 15 H 4.739332 4.614255 2.768963 3.942371 5.726943 16 C 2.458733 1.510253 2.502153 2.844228 3.317796 17 C 3.574998 2.496369 3.781381 4.111043 4.238404 18 H 3.948155 2.769800 4.629950 4.754816 4.402989 19 H 4.467329 3.500611 4.274115 4.798800 5.171795 6 7 8 9 10 6 H 0.000000 7 H 2.504766 0.000000 8 H 4.324101 4.849677 0.000000 9 S 4.000809 3.572364 2.483173 0.000000 10 O 3.163870 2.009442 3.665158 1.693064 0.000000 11 O 5.292328 4.403365 3.019472 1.457291 2.610281 12 C 3.314855 2.228943 3.463999 3.045781 2.411222 13 C 4.214795 2.698302 4.663515 4.239678 3.422854 14 H 5.138219 3.780325 4.990974 4.898310 4.336084 15 H 4.379054 2.506295 5.588597 4.861275 3.717384 16 C 3.852162 3.490565 2.193392 2.681881 2.939909 17 C 5.073296 4.692262 2.665096 3.699088 4.178590 18 H 5.725851 5.616315 2.481653 4.045854 4.871661 19 H 5.693355 5.019878 3.745709 4.547344 4.791069 11 12 13 14 15 11 O 0.000000 12 C 3.465254 0.000000 13 C 4.397565 1.332749 0.000000 14 H 4.820542 2.129347 1.082217 0.000000 15 H 5.085396 2.130156 1.081248 1.805012 0.000000 16 C 2.963630 1.485239 2.507847 2.809990 3.501415 17 C 3.557821 2.503723 3.029919 2.825997 4.110503 18 H 3.813624 3.498332 4.109987 3.862755 5.190246 19 H 4.252273 2.802337 2.823557 2.247721 3.861808 16 17 18 19 16 C 0.000000 17 C 1.334792 0.000000 18 H 2.131511 1.080438 0.000000 19 H 2.130702 1.080874 1.802296 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 -0.316696 -0.988434 1.707593 2 6 0 -0.459486 0.394961 1.163708 3 6 0 0.477034 -1.397319 -0.531304 4 6 0 0.172577 -1.908667 0.860796 5 1 0 -0.619697 -1.177875 2.729817 6 1 0 0.364564 -2.945266 1.091096 7 1 0 0.836325 -2.167192 -1.242549 8 1 0 -0.860916 1.124065 1.888963 9 16 0 -1.636460 0.230209 -0.294085 10 8 0 -0.780880 -0.981929 -1.109664 11 8 0 -1.597103 1.495675 -1.015713 12 6 0 1.380407 -0.171307 -0.412725 13 6 0 2.515351 -0.059573 -1.102391 14 1 0 3.172564 0.797376 -1.032360 15 1 0 2.868223 -0.808888 -1.797449 16 6 0 0.840805 0.836715 0.535248 17 6 0 1.410493 2.011284 0.813659 18 1 0 0.989084 2.731736 1.499743 19 1 0 2.334174 2.346774 0.363605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3603560 1.1186972 0.9665524 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 352.8022520993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003593 -0.001731 -0.003998 Ang= 0.65 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) = -0.322753994850E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 0.000567518 0.000016659 0.002464138 2 6 -0.000275383 0.000415127 -0.000227149 3 6 0.000712519 -0.000202097 0.000398102 4 6 0.000135803 -0.000088901 -0.002594413 5 1 -0.000138165 -0.000020035 -0.000589353 6 1 -0.000133266 -0.000045591 0.001041151 7 1 -0.000175004 0.000088710 -0.000447115 8 1 -0.000009436 -0.000161692 -0.000248194 9 16 0.001940565 -0.002350479 -0.000038404 10 8 -0.001209658 0.002294696 -0.000275459 11 8 -0.001207591 0.000012110 0.000022998 12 6 -0.000072584 -0.000668551 0.000916935 13 6 0.000183409 0.000399163 -0.000390139 14 1 0.000065936 0.000106283 0.000122756 15 1 -0.000069309 -0.000103554 -0.000159144 16 6 -0.000718647 0.000316949 0.000450969 17 6 0.000349263 -0.000182950 -0.000537892 18 1 -0.000070845 0.000214522 -0.000090802 19 1 0.000124876 -0.000040369 0.000181014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594413 RMS 0.000801262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100634 RMS 0.000319306 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.26D-05 DEPred=-8.76D-05 R= 1.44D-01 Trust test= 1.44D-01 RLast= 1.19D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00549 0.00661 0.01037 0.01490 0.01600 Eigenvalues --- 0.01962 0.02115 0.03052 0.03071 0.03091 Eigenvalues --- 0.03265 0.04086 0.05142 0.05836 0.07073 Eigenvalues --- 0.07777 0.09096 0.10251 0.11397 0.13036 Eigenvalues --- 0.14321 0.15123 0.15904 0.15999 0.16002 Eigenvalues --- 0.16017 0.16021 0.17274 0.18990 0.20876 Eigenvalues --- 0.23889 0.25066 0.27209 0.27518 0.28161 Eigenvalues --- 0.28401 0.30180 0.30946 0.31455 0.31523 Eigenvalues --- 0.31599 0.32983 0.33854 0.33875 0.33895 Eigenvalues --- 0.35453 0.48653 0.56912 0.60542 0.65387 Eigenvalues --- 0.68397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.56113724D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53796 0.44626 0.01578 Iteration 1 RMS(Cart)= 0.00600249 RMS(Int)= 0.00006032 Iteration 2 RMS(Cart)= 0.00004914 RMS(Int)= 0.00003030 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82195 -0.00033 -0.00146 -0.00071 -0.00220 2.81975 R2 2.53764 0.00005 0.00036 -0.00032 0.00003 2.53768 R3 2.04636 0.00006 0.00004 0.00033 0.00037 2.04673 R4 2.08619 0.00016 0.00086 -0.00112 -0.00026 2.08592 R5 3.55428 -0.00045 0.00345 0.00287 0.00632 3.56061 R6 2.85397 -0.00002 -0.00049 -0.00129 -0.00179 2.85217 R7 2.86099 0.00009 -0.00099 0.00074 -0.00024 2.86075 R8 2.09382 0.00012 0.00011 0.00031 0.00042 2.09424 R9 2.73155 -0.00026 0.00289 -0.00318 -0.00030 2.73125 R10 2.88655 -0.00041 -0.00225 0.00058 -0.00165 2.88491 R11 2.03918 0.00015 0.00030 0.00017 0.00047 2.03966 R12 3.19943 0.00210 -0.00146 0.00606 0.00460 3.20403 R13 2.75388 -0.00120 -0.00077 -0.00089 -0.00166 2.75222 R14 2.51853 0.00061 0.00039 -0.00010 0.00029 2.51882 R15 2.80669 -0.00029 0.00129 -0.00259 -0.00129 2.80541 R16 2.04509 -0.00008 -0.00038 0.00027 -0.00011 2.04499 R17 2.04326 -0.00008 -0.00033 0.00020 -0.00013 2.04314 R18 2.52239 0.00056 0.00019 0.00013 0.00032 2.52271 R19 2.04173 -0.00023 -0.00048 0.00003 -0.00045 2.04128 R20 2.04256 -0.00011 -0.00042 0.00023 -0.00019 2.04237 A1 2.02640 0.00006 -0.00033 0.00057 0.00035 2.02675 A2 2.07045 0.00005 0.00270 -0.00237 0.00047 2.07092 A3 2.18625 -0.00010 -0.00265 0.00175 -0.00076 2.18549 A4 1.99032 0.00002 -0.00037 0.00147 0.00111 1.99143 A5 1.83484 -0.00006 -0.00452 -0.00105 -0.00559 1.82925 A6 1.91793 0.00007 0.00563 -0.00067 0.00497 1.92290 A7 1.91718 -0.00004 0.00150 0.00009 0.00159 1.91877 A8 1.97498 0.00001 -0.00079 0.00032 -0.00046 1.97452 A9 1.81508 -0.00001 -0.00194 -0.00044 -0.00239 1.81269 A10 2.00509 0.00008 -0.00073 -0.00039 -0.00113 2.00397 A11 1.86499 0.00000 0.00039 -0.00107 -0.00066 1.86433 A12 1.89509 -0.00012 0.00167 0.00017 0.00185 1.89694 A13 1.79777 0.00001 0.00170 0.00078 0.00248 1.80025 A14 1.99956 -0.00006 -0.00101 -0.00087 -0.00189 1.99767 A15 1.89133 0.00010 -0.00211 0.00151 -0.00061 1.89072 A16 2.00605 0.00012 0.00029 0.00037 0.00064 2.00669 A17 2.20004 -0.00015 -0.00247 0.00159 -0.00092 2.19912 A18 2.07706 0.00004 0.00197 -0.00187 0.00005 2.07711 A19 1.69094 -0.00006 0.00009 0.00005 0.00016 1.69110 A20 1.86590 -0.00004 0.00124 -0.00157 -0.00034 1.86556 A21 1.94928 -0.00013 -0.00029 -0.00022 -0.00050 1.94878 A22 2.04067 -0.00047 -0.00039 -0.00166 -0.00205 2.03862 A23 2.13028 -0.00002 0.00162 -0.00138 0.00023 2.13051 A24 1.95997 0.00020 0.00023 0.00022 0.00047 1.96044 A25 2.19293 -0.00018 -0.00185 0.00116 -0.00070 2.19223 A26 2.15322 0.00003 0.00047 -0.00026 0.00022 2.15344 A27 2.15612 0.00007 0.00035 0.00001 0.00037 2.15648 A28 1.97378 -0.00009 -0.00082 0.00024 -0.00058 1.97320 A29 1.96046 0.00012 -0.00036 0.00164 0.00127 1.96173 A30 2.13893 0.00025 0.00123 -0.00062 0.00062 2.13955 A31 2.18376 -0.00036 -0.00090 -0.00103 -0.00192 2.18184 A32 2.15646 0.00008 0.00003 0.00037 0.00040 2.15686 A33 2.15437 0.00000 0.00075 -0.00080 -0.00006 2.15431 A34 1.97224 -0.00008 -0.00079 0.00041 -0.00037 1.97186 D1 -3.13796 0.00050 0.00929 -0.00081 0.00846 -3.12950 D2 1.04429 0.00058 0.01068 -0.00106 0.00962 1.05392 D3 -0.89933 0.00059 0.01276 0.00026 0.01300 -0.88633 D4 0.01669 -0.00010 -0.01412 0.00282 -0.01125 0.00544 D5 -2.08425 -0.00002 -0.01273 0.00257 -0.01008 -2.09433 D6 2.25532 -0.00002 -0.01065 0.00389 -0.00670 2.24861 D7 -0.02119 -0.00043 -0.01335 0.00123 -0.01214 -0.03333 D8 3.11267 -0.00002 0.00540 0.01526 0.02068 3.13335 D9 3.10637 0.00023 0.01168 -0.00271 0.00904 3.11541 D10 -0.04295 0.00064 0.03043 0.01133 0.04186 -0.00110 D11 -0.93722 -0.00014 -0.00215 0.00101 -0.00113 -0.93834 D12 -2.94776 0.00004 -0.00222 0.00166 -0.00055 -2.94831 D13 -3.08580 -0.00010 0.00019 -0.00017 0.00004 -3.08576 D14 1.18684 0.00007 0.00013 0.00048 0.00061 1.18746 D15 1.07873 -0.00009 0.00148 -0.00034 0.00114 1.07988 D16 -0.93181 0.00009 0.00141 0.00031 0.00172 -0.93009 D17 0.87099 -0.00019 -0.00327 0.00024 -0.00303 0.86796 D18 -2.27864 -0.00016 -0.00622 -0.00068 -0.00689 -2.28553 D19 3.11804 -0.00010 0.00035 0.00193 0.00229 3.12033 D20 -0.03159 -0.00007 -0.00259 0.00102 -0.00157 -0.03316 D21 -1.08551 -0.00015 0.00053 0.00193 0.00247 -1.08304 D22 2.04805 -0.00012 -0.00241 0.00101 -0.00139 2.04666 D23 -3.09448 -0.00007 0.00554 -0.00392 0.00160 -3.09288 D24 0.05425 -0.00045 -0.01187 -0.01691 -0.02875 0.02550 D25 -1.11247 -0.00002 0.00748 -0.00386 0.00362 -1.10886 D26 2.03626 -0.00040 -0.00993 -0.01685 -0.02673 2.00953 D27 0.92416 0.00004 0.00606 -0.00256 0.00349 0.92766 D28 -2.21029 -0.00033 -0.01136 -0.01555 -0.02686 -2.23714 D29 1.03718 -0.00002 0.00039 0.00227 0.00268 1.03986 D30 -3.12694 0.00007 0.00058 0.00173 0.00232 -3.12462 D31 -1.00195 0.00006 -0.00070 0.00186 0.00117 -1.00077 D32 2.25260 0.00012 0.00140 0.00393 0.00532 2.25792 D33 -0.89056 0.00026 0.00312 0.00251 0.00561 -0.88494 D34 -0.01499 0.00016 0.00177 0.00502 0.00679 -0.00820 D35 3.12504 0.00030 0.00348 0.00361 0.00709 3.13213 D36 -2.01094 0.00011 0.00162 0.00356 0.00519 -2.00575 D37 1.12909 0.00026 0.00333 0.00215 0.00549 1.13458 D38 -0.05655 -0.00007 -0.00109 -0.00182 -0.00290 -0.05945 D39 1.88602 -0.00018 0.00025 -0.00360 -0.00334 1.88268 D40 -3.13803 -0.00004 -0.00079 -0.00330 -0.00409 3.14106 D41 0.01689 -0.00006 -0.00118 -0.00303 -0.00421 0.01267 D42 0.00534 -0.00021 -0.00274 -0.00169 -0.00443 0.00091 D43 -3.12292 -0.00022 -0.00313 -0.00143 -0.00455 -3.12748 D44 0.01324 -0.00005 -0.00241 -0.00140 -0.00382 0.00942 D45 -3.12008 -0.00008 0.00060 -0.00046 0.00014 -3.11994 D46 -3.12999 0.00010 -0.00063 -0.00288 -0.00351 -3.13350 D47 0.01988 0.00006 0.00238 -0.00194 0.00045 0.02033 D48 -0.00423 0.00002 0.00520 -0.00046 0.00474 0.00051 D49 -3.12839 0.00014 0.00560 0.00140 0.00700 -3.12139 D50 3.12828 0.00006 0.00188 -0.00148 0.00040 3.12867 D51 0.00411 0.00018 0.00228 0.00038 0.00266 0.00677 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.040101 0.001800 NO RMS Displacement 0.005997 0.001200 NO Predicted change in Energy=-5.650721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249012 0.578008 -0.113946 2 6 0 0.230401 0.410822 -0.213410 3 6 0 -0.626471 2.906724 -0.149433 4 6 0 -1.701830 1.842197 -0.103462 5 1 0 -1.869567 -0.308198 -0.062827 6 1 0 -2.736081 2.145166 -0.044203 7 1 0 -1.000320 3.948391 -0.091755 8 1 0 0.564952 -0.640928 -0.231436 9 16 0 0.916626 1.277251 1.312556 10 8 0 0.150516 2.768804 1.061435 11 8 0 2.358241 1.376096 1.130577 12 6 0 0.287025 2.628061 -1.340424 13 6 0 0.591962 3.569044 -2.233838 14 1 0 1.237108 3.395194 -3.085092 15 1 0 0.230739 4.586518 -2.177120 16 6 0 0.769960 1.224456 -1.364443 17 6 0 1.599001 0.715273 -2.278526 18 1 0 1.945084 -0.307924 -2.267211 19 1 0 2.007703 1.289895 -3.097576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492149 0.000000 3 C 2.410754 2.639668 0.000000 4 C 1.342881 2.407165 1.513845 0.000000 5 H 1.083081 2.224755 3.447972 2.157311 0.000000 6 H 2.161532 3.440436 2.245328 1.079341 2.601958 7 H 3.379618 3.747515 1.108224 2.219978 4.344534 8 H 2.188623 1.103824 3.743267 3.364608 2.462930 9 S 2.685858 1.884191 2.678384 3.029948 3.488295 10 O 2.853031 2.681733 1.445314 2.376293 3.848720 11 O 3.898468 2.695507 3.590230 4.268990 4.704830 12 C 2.840136 2.487874 1.526626 2.470466 3.860669 13 C 4.102368 3.766593 2.503596 3.575190 5.079904 14 H 4.790098 4.262217 3.511356 4.465341 5.700933 15 H 4.744945 4.614390 2.769121 3.945399 5.730599 16 C 2.461277 1.509305 2.501259 2.842785 3.318183 17 C 3.579863 2.496088 3.779975 4.110516 4.241200 18 H 3.952679 2.770348 4.629453 4.754451 4.405777 19 H 4.473816 3.499998 4.271365 4.798999 5.176566 6 7 8 9 10 6 H 0.000000 7 H 2.503347 0.000000 8 H 4.323678 4.850921 0.000000 9 S 3.992035 3.575159 2.487367 0.000000 10 O 3.153379 2.011392 3.670088 1.695500 0.000000 11 O 5.284287 4.403490 3.023136 1.456413 2.611220 12 C 3.324537 2.227039 3.463147 3.042925 2.409849 13 C 4.230579 2.695883 4.661996 4.234930 3.419661 14 H 5.157112 3.777853 4.988530 4.891595 4.332059 15 H 4.394491 2.504288 5.587806 4.857935 3.714668 16 C 3.857857 3.489047 2.192120 2.681533 2.941702 17 C 5.082295 4.689508 2.664416 3.698286 4.179765 18 H 5.733473 5.614644 2.481942 4.047867 4.875101 19 H 5.705967 5.015054 3.744912 4.543113 4.788914 11 12 13 14 15 11 O 0.000000 12 C 3.458786 0.000000 13 C 4.387260 1.332900 0.000000 14 H 4.806824 2.129558 1.082160 0.000000 15 H 5.076803 2.130441 1.081181 1.804561 0.000000 16 C 2.961546 1.484558 2.506915 2.809086 3.500666 17 C 3.554591 2.502014 3.026571 2.821966 4.107184 18 H 3.814654 3.496870 4.106450 3.857881 5.186777 19 H 4.243535 2.799822 2.818667 2.241932 3.856496 16 17 18 19 16 C 0.000000 17 C 1.334961 0.000000 18 H 2.131687 1.080201 0.000000 19 H 2.130737 1.080774 1.801792 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 -0.336403 -0.990793 1.704028 2 6 0 -0.457502 0.396083 1.166983 3 6 0 0.468763 -1.400113 -0.531123 4 6 0 0.155035 -1.911356 0.858816 5 1 0 -0.637952 -1.179804 2.726968 6 1 0 0.316091 -2.955158 1.081336 7 1 0 0.828293 -2.171916 -1.240502 8 1 0 -0.853359 1.127511 1.892750 9 16 0 -1.632525 0.244281 -0.298095 10 8 0 -0.784308 -0.976464 -1.113588 11 8 0 -1.577590 1.509480 -1.017395 12 6 0 1.378572 -0.180230 -0.409789 13 6 0 2.513685 -0.072504 -1.100106 14 1 0 3.173870 0.782149 -1.030876 15 1 0 2.864104 -0.823036 -1.794988 16 6 0 0.846472 0.827731 0.541418 17 6 0 1.425383 1.997750 0.820773 18 1 0 1.011379 2.719894 1.509208 19 1 0 2.349137 2.328326 0.367485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588177 1.1199583 0.9677573 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 352.8283277654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001058 0.001304 0.004040 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323374061650E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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 -0.000105037 0.000021711 0.000088065 2 6 0.000376273 0.000625283 0.000985489 3 6 0.000355252 0.000046268 0.000178351 4 6 -0.000020559 -0.000114050 -0.000068782 5 1 -0.000054975 0.000020555 0.000088534 6 1 -0.000066246 -0.000030935 0.000032821 7 1 -0.000095739 0.000030591 -0.000215376 8 1 -0.000001196 -0.000150137 -0.000093184 9 16 0.000888066 -0.002082134 -0.000659187 10 8 -0.000847762 0.001513204 -0.000163200 11 8 -0.000542288 0.000059539 0.000017840 12 6 -0.000168572 -0.000351955 0.000395921 13 6 0.000143784 0.000417997 -0.000347010 14 1 0.000023094 0.000050770 0.000061180 15 1 -0.000022722 -0.000061486 -0.000066317 16 6 -0.000218568 0.000191269 0.000165556 17 6 0.000394451 -0.000249337 -0.000383129 18 1 -0.000061403 0.000102355 -0.000070123 19 1 0.000024146 -0.000039506 0.000052550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002082134 RMS 0.000455744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524494 RMS 0.000217575 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -6.20D-05 DEPred=-5.65D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 5.0454D+00 2.3206D-01 Trust test= 1.10D+00 RLast= 7.74D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00575 0.00709 0.01048 0.01475 0.01624 Eigenvalues --- 0.01933 0.02143 0.03036 0.03075 0.03103 Eigenvalues --- 0.03276 0.04443 0.05129 0.06299 0.07095 Eigenvalues --- 0.07789 0.09117 0.10402 0.11645 0.12935 Eigenvalues --- 0.14383 0.15199 0.15927 0.15999 0.16003 Eigenvalues --- 0.16013 0.16022 0.17844 0.19441 0.20897 Eigenvalues --- 0.24083 0.25098 0.27182 0.27558 0.28152 Eigenvalues --- 0.28319 0.30303 0.30960 0.31442 0.31539 Eigenvalues --- 0.31587 0.33328 0.33855 0.33875 0.33894 Eigenvalues --- 0.35810 0.48544 0.48831 0.60329 0.65068 Eigenvalues --- 0.66132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-7.83044885D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22451 -0.14384 -0.07153 -0.00914 Iteration 1 RMS(Cart)= 0.00382291 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81975 0.00018 -0.00020 0.00054 0.00035 2.82010 R2 2.53768 0.00001 -0.00006 0.00001 -0.00004 2.53763 R3 2.04673 0.00002 0.00007 0.00001 0.00009 2.04681 R4 2.08592 0.00014 -0.00022 0.00030 0.00008 2.08600 R5 3.56061 -0.00101 0.00071 -0.00280 -0.00209 3.55851 R6 2.85217 0.00026 -0.00027 0.00072 0.00045 2.85262 R7 2.86075 0.00016 0.00014 0.00079 0.00094 2.86169 R8 2.09424 0.00005 0.00007 0.00015 0.00022 2.09446 R9 2.73125 -0.00017 -0.00059 -0.00038 -0.00097 2.73028 R10 2.88491 0.00000 0.00005 0.00000 0.00005 2.88495 R11 2.03966 0.00006 0.00005 0.00013 0.00018 2.03984 R12 3.20403 0.00152 0.00127 0.00301 0.00428 3.20831 R13 2.75222 -0.00053 -0.00019 -0.00072 -0.00091 2.75131 R14 2.51882 0.00056 -0.00001 0.00067 0.00065 2.51947 R15 2.80541 0.00011 -0.00051 0.00026 -0.00026 2.80515 R16 2.04499 -0.00004 0.00005 -0.00010 -0.00005 2.04494 R17 2.04314 -0.00005 0.00004 -0.00015 -0.00011 2.04302 R18 2.52271 0.00057 0.00004 0.00077 0.00080 2.52351 R19 2.04128 -0.00012 0.00000 -0.00030 -0.00031 2.04097 R20 2.04237 -0.00005 0.00004 -0.00008 -0.00004 2.04233 A1 2.02675 0.00004 0.00013 -0.00013 -0.00001 2.02674 A2 2.07092 0.00004 -0.00041 -0.00004 -0.00048 2.07044 A3 2.18549 -0.00008 0.00034 0.00018 0.00050 2.18599 A4 1.99143 0.00002 0.00032 -0.00028 0.00004 1.99147 A5 1.82925 0.00005 -0.00042 -0.00060 -0.00101 1.82824 A6 1.92290 -0.00004 0.00005 0.00048 0.00053 1.92343 A7 1.91877 -0.00010 0.00006 0.00075 0.00081 1.91958 A8 1.97452 -0.00001 0.00005 -0.00078 -0.00073 1.97379 A9 1.81269 0.00009 -0.00014 0.00053 0.00040 1.81309 A10 2.00397 0.00001 -0.00010 -0.00057 -0.00068 2.00329 A11 1.86433 -0.00007 -0.00014 -0.00018 -0.00032 1.86400 A12 1.89694 0.00000 0.00004 0.00016 0.00020 1.89713 A13 1.80025 0.00006 0.00022 0.00191 0.00213 1.80238 A14 1.99767 -0.00005 -0.00022 -0.00123 -0.00145 1.99622 A15 1.89072 0.00005 0.00025 0.00009 0.00035 1.89107 A16 2.00669 0.00006 0.00008 0.00002 0.00008 2.00677 A17 2.19912 -0.00008 0.00026 0.00009 0.00033 2.19945 A18 2.07711 0.00002 -0.00036 -0.00012 -0.00051 2.07660 A19 1.69110 0.00007 0.00001 0.00025 0.00025 1.69135 A20 1.86556 0.00001 -0.00029 0.00029 0.00000 1.86556 A21 1.94878 -0.00009 -0.00005 -0.00055 -0.00060 1.94818 A22 2.03862 -0.00035 -0.00036 -0.00095 -0.00131 2.03730 A23 2.13051 -0.00005 -0.00025 -0.00036 -0.00061 2.12990 A24 1.96044 0.00008 0.00004 0.00006 0.00009 1.96053 A25 2.19223 -0.00003 0.00021 0.00031 0.00052 2.19276 A26 2.15344 0.00002 -0.00004 0.00007 0.00003 2.15347 A27 2.15648 0.00002 0.00001 0.00012 0.00013 2.15661 A28 1.97320 -0.00004 0.00003 -0.00019 -0.00016 1.97304 A29 1.96173 0.00000 0.00036 -0.00003 0.00032 1.96205 A30 2.13955 0.00006 -0.00011 0.00006 -0.00005 2.13950 A31 2.18184 -0.00005 -0.00025 -0.00003 -0.00028 2.18156 A32 2.15686 0.00004 0.00008 0.00027 0.00035 2.15721 A33 2.15431 0.00001 -0.00015 -0.00005 -0.00020 2.15411 A34 1.97186 -0.00005 0.00007 -0.00021 -0.00014 1.97172 D1 -3.12950 0.00014 0.00036 0.00457 0.00494 -3.12456 D2 1.05392 0.00022 0.00039 0.00420 0.00459 1.05851 D3 -0.88633 0.00011 0.00073 0.00368 0.00442 -0.88191 D4 0.00544 0.00006 -0.00010 0.00616 0.00605 0.01150 D5 -2.09433 0.00014 -0.00008 0.00579 0.00571 -2.08862 D6 2.24861 0.00003 0.00026 0.00528 0.00553 2.25415 D7 -0.03333 -0.00002 -0.00057 -0.00550 -0.00607 -0.03940 D8 3.13335 -0.00007 0.00376 -0.00523 -0.00147 3.13188 D9 3.11541 0.00006 -0.00005 -0.00721 -0.00727 3.10814 D10 -0.00110 0.00001 0.00428 -0.00694 -0.00267 -0.00376 D11 -0.93834 -0.00001 0.00016 0.00082 0.00098 -0.93737 D12 -2.94831 0.00006 0.00029 0.00124 0.00153 -2.94679 D13 -3.08576 -0.00001 0.00000 0.00110 0.00110 -3.08466 D14 1.18746 0.00006 0.00012 0.00152 0.00165 1.18910 D15 1.07988 0.00000 -0.00001 0.00133 0.00132 1.08120 D16 -0.93009 0.00007 0.00012 0.00175 0.00187 -0.92823 D17 0.86796 -0.00006 0.00000 0.00197 0.00196 0.86992 D18 -2.28553 -0.00002 -0.00032 0.00179 0.00146 -2.28407 D19 3.12033 -0.00008 0.00051 0.00135 0.00186 3.12219 D20 -0.03316 -0.00004 0.00019 0.00117 0.00136 -0.03180 D21 -1.08304 -0.00015 0.00052 0.00219 0.00271 -1.08034 D22 2.04666 -0.00011 0.00020 0.00201 0.00221 2.04886 D23 -3.09288 -0.00012 -0.00041 0.00102 0.00060 -3.09228 D24 0.02550 -0.00007 -0.00440 0.00077 -0.00364 0.02186 D25 -1.10886 -0.00008 -0.00030 0.00294 0.00264 -1.10622 D26 2.00953 -0.00003 -0.00429 0.00269 -0.00160 2.00793 D27 0.92766 -0.00005 -0.00006 0.00304 0.00298 0.93064 D28 -2.23714 -0.00001 -0.00405 0.00279 -0.00126 -2.23841 D29 1.03986 0.00002 0.00052 0.00212 0.00264 1.04249 D30 -3.12462 0.00003 0.00044 0.00234 0.00277 -3.12184 D31 -1.00077 0.00003 0.00042 0.00198 0.00240 -0.99837 D32 2.25792 0.00005 0.00087 0.00238 0.00325 2.26117 D33 -0.88494 0.00010 0.00066 0.00252 0.00317 -0.88177 D34 -0.00820 0.00008 0.00116 0.00403 0.00519 -0.00301 D35 3.13213 0.00013 0.00095 0.00417 0.00512 3.13724 D36 -2.00575 0.00000 0.00085 0.00230 0.00315 -2.00259 D37 1.13458 0.00005 0.00064 0.00244 0.00308 1.13766 D38 -0.05945 -0.00004 -0.00050 -0.00294 -0.00344 -0.06289 D39 1.88268 -0.00003 -0.00084 -0.00266 -0.00350 1.87919 D40 3.14106 -0.00002 -0.00066 -0.00213 -0.00279 3.13827 D41 0.01267 -0.00003 -0.00063 -0.00250 -0.00314 0.00953 D42 0.00091 -0.00009 -0.00042 -0.00228 -0.00271 -0.00179 D43 -3.12748 -0.00009 -0.00040 -0.00266 -0.00305 -3.13053 D44 0.00942 -0.00004 -0.00052 -0.00409 -0.00461 0.00481 D45 -3.11994 -0.00008 -0.00018 -0.00391 -0.00410 -3.12403 D46 -3.13350 0.00002 -0.00073 -0.00395 -0.00468 -3.13818 D47 0.02033 -0.00003 -0.00040 -0.00377 -0.00417 0.01616 D48 0.00051 0.00003 0.00003 0.00235 0.00238 0.00289 D49 -3.12139 0.00001 0.00044 0.00119 0.00163 -3.11976 D50 3.12867 0.00008 -0.00033 0.00215 0.00182 3.13050 D51 0.00677 0.00006 0.00008 0.00100 0.00107 0.00785 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.017698 0.001800 NO RMS Displacement 0.003823 0.001200 NO Predicted change in Energy=-8.400953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248409 0.576798 -0.111075 2 6 0 0.231149 0.410596 -0.212752 3 6 0 -0.627669 2.906418 -0.150554 4 6 0 -1.702451 1.840556 -0.105672 5 1 0 -1.867499 -0.310091 -0.053462 6 1 0 -2.736954 2.143127 -0.047048 7 1 0 -1.003498 3.947687 -0.096412 8 1 0 0.566427 -0.640953 -0.231432 9 16 0 0.916899 1.277731 1.311658 10 8 0 0.146676 2.769917 1.061554 11 8 0 2.357542 1.380124 1.127827 12 6 0 0.288170 2.628166 -1.339872 13 6 0 0.596170 3.570802 -2.231006 14 1 0 1.244918 3.398589 -3.079818 15 1 0 0.233813 4.587833 -2.174715 16 6 0 0.769196 1.224066 -1.364918 17 6 0 1.596378 0.714137 -2.280886 18 1 0 1.940170 -0.309682 -2.271791 19 1 0 2.005008 1.289026 -3.099761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492332 0.000000 3 C 2.411225 2.640183 0.000000 4 C 1.342858 2.407294 1.514342 0.000000 5 H 1.083126 2.224654 3.448556 2.157603 0.000000 6 H 2.161771 3.440750 2.245532 1.079436 2.602743 7 H 3.379806 3.748186 1.108340 2.220050 4.344768 8 H 2.188843 1.103864 3.743828 3.364746 2.462751 9 S 2.684034 1.883083 2.678876 3.030939 3.483906 10 O 2.851507 2.682794 1.444801 2.376005 3.845336 11 O 3.896549 2.694194 3.588219 4.268145 4.701408 12 C 2.842381 2.488226 1.526651 2.471063 3.864597 13 C 4.106171 3.767425 2.503491 3.576933 5.086521 14 H 4.795063 4.263320 3.511325 4.467661 5.709666 15 H 4.748052 4.615042 2.768851 3.946845 5.736278 16 C 2.462074 1.509541 2.501244 2.841619 3.320499 17 C 3.580469 2.496631 3.780317 4.108850 4.243690 18 H 3.952414 2.771136 4.629983 4.752292 4.406736 19 H 4.474845 3.500433 4.271389 4.797291 5.180098 6 7 8 9 10 6 H 0.000000 7 H 2.502748 0.000000 8 H 4.324052 4.851650 0.000000 9 S 3.993199 3.577604 2.487027 0.000000 10 O 3.152331 2.012692 3.671789 1.697767 0.000000 11 O 5.283597 4.403150 3.023314 1.455929 2.612249 12 C 3.325363 2.226148 3.463120 3.041313 2.409764 13 C 4.232924 2.693969 4.662410 4.232199 3.418247 14 H 5.160348 3.775923 4.989144 4.887811 4.330396 15 H 4.396478 2.502013 5.588129 4.855737 3.712930 16 C 3.856753 3.488504 2.191848 2.681185 2.943629 17 C 5.080336 4.689043 2.664082 3.699419 4.183273 18 H 5.730728 5.614502 2.481930 4.050687 4.879727 19 H 5.703924 5.013949 3.744548 4.543646 4.791970 11 12 13 14 15 11 O 0.000000 12 C 3.453903 0.000000 13 C 4.379871 1.333247 0.000000 14 H 4.797542 2.129866 1.082134 0.000000 15 H 5.070149 2.130778 1.081121 1.804396 0.000000 16 C 2.959895 1.484422 2.507433 2.809937 3.501048 17 C 3.555592 2.502083 3.027118 2.822782 4.107722 18 H 3.819299 3.496930 4.106843 3.858440 5.187170 19 H 4.243239 2.799648 2.818876 2.242407 3.856808 16 17 18 19 16 C 0.000000 17 C 1.335387 0.000000 18 H 2.132131 1.080037 0.000000 19 H 2.130993 1.080755 1.801556 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 -0.345753 -0.988913 1.703668 2 6 0 -0.458429 0.398707 1.166204 3 6 0 0.464468 -1.402326 -0.529411 4 6 0 0.147683 -1.910998 0.861321 5 1 0 -0.655583 -1.176823 2.724382 6 1 0 0.304871 -2.955318 1.084640 7 1 0 0.825084 -2.176201 -1.236158 8 1 0 -0.851604 1.132403 1.891200 9 16 0 -1.630681 0.251200 -0.300107 10 8 0 -0.786670 -0.976978 -1.113519 11 8 0 -1.566905 1.514323 -1.021343 12 6 0 1.377282 -0.184568 -0.408987 13 6 0 2.511739 -0.079886 -1.101515 14 1 0 3.173155 0.774022 -1.035305 15 1 0 2.860326 -0.832486 -1.794987 16 6 0 0.849059 0.824271 0.543239 17 6 0 1.433915 1.991176 0.825255 18 1 0 1.024056 2.713758 1.515451 19 1 0 2.359397 2.317905 0.372747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3577643 1.1202225 0.9685272 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 352.8262061551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000136 0.000630 0.001970 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) = -0.323486655714E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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 -0.000076503 0.000027914 -0.000077736 2 6 0.000245709 0.000691432 0.000795902 3 6 0.000083940 -0.000118763 -0.000174429 4 6 0.000088432 0.000001667 0.000305248 5 1 -0.000081561 0.000073608 -0.000070943 6 1 -0.000018043 -0.000076520 -0.000007518 7 1 -0.000042623 -0.000033686 -0.000038576 8 1 -0.000019599 -0.000156509 -0.000056502 9 16 0.000315135 -0.001462515 -0.000508372 10 8 -0.000510058 0.000977317 -0.000121379 11 8 -0.000094348 0.000128084 0.000027377 12 6 -0.000136131 -0.000068012 0.000129117 13 6 0.000073096 0.000035506 -0.000118100 14 1 -0.000012036 0.000015877 0.000042819 15 1 0.000019377 -0.000039982 -0.000001094 16 6 0.000205810 -0.000012928 -0.000121255 17 6 -0.000002334 -0.000015789 -0.000036061 18 1 -0.000032149 0.000063751 -0.000012661 19 1 -0.000006112 -0.000030453 0.000044163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462515 RMS 0.000304278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000939723 RMS 0.000132425 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.13D-05 DEPred=-8.40D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 5.0454D+00 7.5690D-02 Trust test= 1.34D+00 RLast= 2.52D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00577 0.00712 0.01047 0.01577 0.01629 Eigenvalues --- 0.01929 0.02226 0.02987 0.03076 0.03107 Eigenvalues --- 0.03249 0.04386 0.05072 0.06396 0.07142 Eigenvalues --- 0.07788 0.09072 0.10436 0.11901 0.12907 Eigenvalues --- 0.14652 0.15260 0.15972 0.15999 0.16002 Eigenvalues --- 0.16018 0.16029 0.17947 0.19217 0.20620 Eigenvalues --- 0.21804 0.25206 0.26628 0.27320 0.28060 Eigenvalues --- 0.28289 0.29954 0.31001 0.31318 0.31500 Eigenvalues --- 0.31593 0.33498 0.33569 0.33861 0.33875 Eigenvalues --- 0.34306 0.36416 0.48962 0.60233 0.65206 Eigenvalues --- 0.67859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.18285837D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31480 -0.10748 -0.09351 -0.11543 0.00162 Iteration 1 RMS(Cart)= 0.00259687 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82010 0.00012 -0.00002 0.00098 0.00096 2.82106 R2 2.53763 -0.00011 -0.00010 -0.00024 -0.00033 2.53730 R3 2.04681 -0.00002 0.00009 -0.00008 0.00002 2.04683 R4 2.08600 0.00014 -0.00023 0.00071 0.00048 2.08648 R5 3.55851 -0.00073 -0.00011 -0.00457 -0.00468 3.55383 R6 2.85262 0.00009 -0.00015 0.00074 0.00059 2.85321 R7 2.86169 -0.00004 0.00047 0.00014 0.00061 2.86230 R8 2.09446 -0.00002 0.00013 -0.00008 0.00005 2.09451 R9 2.73028 -0.00012 -0.00107 -0.00016 -0.00122 2.72906 R10 2.88495 -0.00002 0.00020 0.00029 0.00049 2.88544 R11 2.03984 0.00000 0.00009 0.00001 0.00010 2.03994 R12 3.20831 0.00094 0.00267 0.00197 0.00464 3.21295 R13 2.75131 -0.00009 -0.00048 0.00010 -0.00038 2.75093 R14 2.51947 0.00008 0.00018 0.00026 0.00044 2.51991 R15 2.80515 -0.00002 -0.00067 0.00006 -0.00062 2.80454 R16 2.04494 -0.00004 0.00005 -0.00013 -0.00008 2.04486 R17 2.04302 -0.00004 0.00001 -0.00015 -0.00013 2.04289 R18 2.52351 -0.00003 0.00027 0.00008 0.00035 2.52387 R19 2.04097 -0.00007 -0.00008 -0.00024 -0.00032 2.04065 R20 2.04233 -0.00005 0.00004 -0.00013 -0.00008 2.04225 A1 2.02674 0.00002 0.00015 -0.00020 -0.00007 2.02667 A2 2.07044 0.00010 -0.00068 0.00058 -0.00013 2.07031 A3 2.18599 -0.00012 0.00061 -0.00038 0.00020 2.18619 A4 1.99147 0.00000 0.00033 -0.00114 -0.00081 1.99066 A5 1.82824 0.00006 -0.00040 0.00155 0.00115 1.82939 A6 1.92343 -0.00004 -0.00012 -0.00078 -0.00091 1.92252 A7 1.91958 -0.00007 0.00025 0.00087 0.00111 1.92069 A8 1.97379 -0.00004 -0.00014 -0.00103 -0.00117 1.97261 A9 1.81309 0.00010 0.00006 0.00098 0.00103 1.81412 A10 2.00329 -0.00002 -0.00029 -0.00059 -0.00088 2.00241 A11 1.86400 -0.00006 -0.00040 -0.00087 -0.00128 1.86273 A12 1.89713 0.00004 0.00011 0.00070 0.00081 1.89794 A13 1.80238 0.00000 0.00081 0.00065 0.00145 1.80383 A14 1.99622 0.00001 -0.00062 -0.00021 -0.00083 1.99539 A15 1.89107 0.00003 0.00049 0.00029 0.00078 1.89186 A16 2.00677 0.00004 0.00010 -0.00023 -0.00014 2.00663 A17 2.19945 -0.00010 0.00048 -0.00025 0.00021 2.19966 A18 2.07660 0.00006 -0.00061 0.00047 -0.00016 2.07644 A19 1.69135 0.00000 0.00010 0.00008 0.00018 1.69153 A20 1.86556 0.00011 -0.00038 0.00086 0.00048 1.86604 A21 1.94818 -0.00009 -0.00023 -0.00113 -0.00136 1.94682 A22 2.03730 -0.00021 -0.00077 -0.00066 -0.00143 2.03587 A23 2.12990 0.00007 -0.00053 0.00012 -0.00040 2.12949 A24 1.96053 0.00005 0.00009 0.00016 0.00024 1.96077 A25 2.19276 -0.00012 0.00043 -0.00028 0.00016 2.19291 A26 2.15347 0.00000 -0.00005 0.00000 -0.00005 2.15342 A27 2.15661 0.00000 0.00004 -0.00002 0.00001 2.15663 A28 1.97304 0.00000 0.00002 0.00001 0.00003 1.97307 A29 1.96205 -0.00002 0.00044 -0.00072 -0.00028 1.96177 A30 2.13950 0.00003 -0.00016 0.00027 0.00011 2.13961 A31 2.18156 -0.00001 -0.00028 0.00047 0.00019 2.18175 A32 2.15721 0.00000 0.00019 0.00005 0.00023 2.15745 A33 2.15411 0.00001 -0.00025 0.00000 -0.00025 2.15387 A34 1.97172 -0.00001 0.00006 -0.00004 0.00002 1.97174 D1 -3.12456 0.00006 0.00095 -0.00047 0.00047 -3.12409 D2 1.05851 0.00010 0.00073 -0.00194 -0.00121 1.05730 D3 -0.88191 -0.00003 0.00091 -0.00350 -0.00258 -0.88449 D4 0.01150 0.00002 0.00309 -0.00221 0.00087 0.01237 D5 -2.08862 0.00007 0.00287 -0.00367 -0.00081 -2.08943 D6 2.25415 -0.00006 0.00305 -0.00523 -0.00218 2.25196 D7 -0.03940 0.00010 -0.00099 0.00362 0.00263 -0.03677 D8 3.13188 -0.00002 0.00245 0.00371 0.00615 3.13803 D9 3.10814 0.00013 -0.00326 0.00548 0.00220 3.11034 D10 -0.00376 0.00002 0.00017 0.00556 0.00572 0.00196 D11 -0.93737 0.00000 0.00057 0.00063 0.00120 -0.93616 D12 -2.94679 0.00007 0.00089 0.00159 0.00248 -2.94431 D13 -3.08466 0.00000 0.00029 0.00058 0.00086 -3.08380 D14 1.18910 0.00007 0.00061 0.00153 0.00214 1.19124 D15 1.08120 0.00003 0.00030 0.00078 0.00108 1.08228 D16 -0.92823 0.00009 0.00061 0.00174 0.00236 -0.92587 D17 0.86992 -0.00004 0.00070 0.00147 0.00217 0.87209 D18 -2.28407 0.00001 0.00044 0.00325 0.00369 -2.28038 D19 3.12219 -0.00010 0.00092 -0.00158 -0.00066 3.12153 D20 -0.03180 -0.00005 0.00066 0.00020 0.00086 -0.03093 D21 -1.08034 -0.00014 0.00118 -0.00046 0.00072 -1.07961 D22 2.04886 -0.00009 0.00092 0.00132 0.00224 2.05110 D23 -3.09228 -0.00008 -0.00101 -0.00229 -0.00330 -3.09558 D24 0.02186 0.00003 -0.00416 -0.00238 -0.00655 0.01531 D25 -1.10622 -0.00013 -0.00043 -0.00237 -0.00280 -1.10902 D26 2.00793 -0.00002 -0.00358 -0.00246 -0.00605 2.00188 D27 0.93064 -0.00011 -0.00002 -0.00213 -0.00215 0.92849 D28 -2.23841 0.00000 -0.00317 -0.00223 -0.00540 -2.24380 D29 1.04249 0.00004 0.00130 0.00115 0.00245 1.04494 D30 -3.12184 -0.00001 0.00120 0.00039 0.00158 -3.12026 D31 -0.99837 0.00001 0.00114 0.00064 0.00178 -0.99660 D32 2.26117 0.00004 0.00185 0.00164 0.00349 2.26465 D33 -0.88177 0.00006 0.00145 0.00020 0.00165 -0.88012 D34 -0.00301 0.00002 0.00266 0.00201 0.00466 0.00166 D35 3.13724 0.00005 0.00225 0.00057 0.00282 3.14006 D36 -2.00259 0.00000 0.00170 0.00114 0.00283 -1.99976 D37 1.13766 0.00002 0.00130 -0.00030 0.00099 1.13865 D38 -0.06289 -0.00001 -0.00138 -0.00065 -0.00203 -0.06492 D39 1.87919 0.00008 -0.00182 0.00002 -0.00180 1.87738 D40 3.13827 0.00000 -0.00163 -0.00144 -0.00307 3.13520 D41 0.00953 0.00002 -0.00166 -0.00092 -0.00258 0.00695 D42 -0.00179 -0.00003 -0.00118 0.00020 -0.00098 -0.00277 D43 -3.13053 -0.00001 -0.00120 0.00072 -0.00049 -3.13102 D44 0.00481 -0.00002 -0.00158 -0.00050 -0.00209 0.00273 D45 -3.12403 -0.00008 -0.00131 -0.00233 -0.00365 -3.12768 D46 -3.13818 0.00000 -0.00200 -0.00200 -0.00401 3.14100 D47 0.01616 -0.00005 -0.00173 -0.00383 -0.00557 0.01059 D48 0.00289 -0.00002 0.00056 -0.00031 0.00025 0.00314 D49 -3.11976 -0.00002 0.00072 -0.00106 -0.00034 -3.12010 D50 3.13050 0.00004 0.00027 0.00169 0.00196 3.13246 D51 0.00785 0.00004 0.00043 0.00094 0.00137 0.00922 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.011134 0.001800 NO RMS Displacement 0.002597 0.001200 NO Predicted change in Energy=-6.444906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247946 0.576312 -0.111182 2 6 0 0.232376 0.411355 -0.211208 3 6 0 -0.628595 2.906315 -0.151423 4 6 0 -1.702885 1.839558 -0.105209 5 1 0 -1.866244 -0.311218 -0.054764 6 1 0 -2.737332 2.141629 -0.042243 7 1 0 -1.006154 3.947126 -0.100071 8 1 0 0.567732 -0.640419 -0.230845 9 16 0 0.916770 1.277910 1.311081 10 8 0 0.143536 2.771421 1.061508 11 8 0 2.356841 1.384066 1.126498 12 6 0 0.288599 2.627831 -1.339976 13 6 0 0.599039 3.571435 -2.229585 14 1 0 1.250810 3.400197 -3.076222 15 1 0 0.236142 4.588218 -2.173652 16 6 0 0.769557 1.224047 -1.364735 17 6 0 1.594612 0.712919 -2.282224 18 1 0 1.937083 -0.311169 -2.273930 19 1 0 2.002098 1.287314 -3.101954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.411251 2.640014 0.000000 4 C 1.342683 2.407537 1.514663 0.000000 5 H 1.083137 2.225038 3.448716 2.157561 0.000000 6 H 2.161768 3.441157 2.245761 1.079487 2.602961 7 H 3.379493 3.748064 1.108366 2.219752 4.344571 8 H 2.188936 1.104119 3.743906 3.364784 2.462442 9 S 2.683480 1.880606 2.679323 3.030498 3.483681 10 O 2.851303 2.682837 1.444155 2.374630 3.845510 11 O 3.895999 2.692392 3.586523 4.266843 4.701470 12 C 2.842470 2.487980 1.526910 2.472252 3.864341 13 C 4.107280 3.767544 2.503642 3.579276 5.087480 14 H 4.796830 4.263648 3.511485 4.470663 5.711378 15 H 4.748862 4.614909 2.768750 3.948849 5.737089 16 C 2.461966 1.509853 2.501395 2.842222 3.319716 17 C 3.579416 2.497145 3.780734 4.108795 4.241221 18 H 3.950888 2.771802 4.630329 4.751668 4.403407 19 H 4.473593 3.500805 4.271691 4.797120 5.177330 6 7 8 9 10 6 H 0.000000 7 H 2.502027 0.000000 8 H 4.324212 4.851782 0.000000 9 S 3.991235 3.579623 2.485830 0.000000 10 O 3.148699 2.013289 3.672979 1.700222 0.000000 11 O 5.281141 4.402667 3.023546 1.455727 2.612986 12 C 3.328177 2.225823 3.462593 3.040557 2.410143 13 C 4.237945 2.693068 4.662151 4.230546 3.417425 14 H 5.166653 3.774982 4.988923 4.885091 4.329229 15 H 4.401165 2.500807 5.587763 4.854355 3.711548 16 C 3.858654 3.488220 2.191501 2.680403 2.944983 17 C 5.081778 4.688909 2.663487 3.700071 4.186120 18 H 5.731213 5.614390 2.481476 4.051976 4.883065 19 H 5.705602 5.013530 3.743906 4.544547 4.794919 11 12 13 14 15 11 O 0.000000 12 C 3.450808 0.000000 13 C 4.374671 1.333478 0.000000 14 H 4.790715 2.130012 1.082092 0.000000 15 H 5.065071 2.130935 1.081051 1.804321 0.000000 16 C 2.958263 1.484096 2.507443 2.810057 3.500932 17 C 3.556799 2.502077 3.027383 2.823136 4.107940 18 H 3.822686 3.496783 4.106938 3.858612 5.187220 19 H 4.244410 2.799577 2.819009 2.242626 3.856982 16 17 18 19 16 C 0.000000 17 C 1.335572 0.000000 18 H 2.132286 1.079866 0.000000 19 H 2.130984 1.080710 1.801388 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 -0.350095 -0.986157 1.704309 2 6 0 -0.458936 0.401388 1.164456 3 6 0 0.460310 -1.404385 -0.527833 4 6 0 0.139743 -1.910976 0.863140 5 1 0 -0.660072 -1.171357 2.725486 6 1 0 0.289005 -2.956589 1.086093 7 1 0 0.821027 -2.180392 -1.232228 8 1 0 -0.848962 1.137114 1.889483 9 16 0 -1.629374 0.257025 -0.300437 10 8 0 -0.789142 -0.977700 -1.112976 11 8 0 -1.558885 1.517779 -1.024781 12 6 0 1.376405 -0.188686 -0.408242 13 6 0 2.510116 -0.086864 -1.102862 14 1 0 3.172524 0.766446 -1.039614 15 1 0 2.856576 -0.841205 -1.795397 16 6 0 0.851279 0.822072 0.543153 17 6 0 1.441307 1.986054 0.827348 18 1 0 1.034544 2.709470 1.518234 19 1 0 2.368783 2.308811 0.376184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570745 1.1205368 0.9690514 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 352.8311766802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000324 0.000247 0.001697 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) = -0.323550670398E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 0.000076362 -0.000105740 0.000014839 2 6 -0.000058761 0.000420941 0.000109408 3 6 -0.000149452 -0.000221424 -0.000292470 4 6 0.000099512 0.000129020 0.000321429 5 1 -0.000051669 0.000083849 -0.000028484 6 1 -0.000004488 -0.000092388 -0.000186927 7 1 0.000012359 -0.000024662 0.000031359 8 1 -0.000031558 -0.000117692 0.000008272 9 16 -0.000045302 -0.000686710 -0.000146831 10 8 0.000004189 0.000473685 0.000001310 11 8 0.000136549 0.000159766 0.000034934 12 6 -0.000089604 0.000324103 0.000145782 13 6 0.000023032 -0.000204826 0.000074874 14 1 -0.000044226 -0.000006003 0.000006019 15 1 0.000017935 -0.000014638 0.000017757 16 6 0.000297036 -0.000235177 -0.000307285 17 6 -0.000204362 0.000125043 0.000150258 18 1 0.000010844 0.000009290 0.000022649 19 1 0.000001602 -0.000016437 0.000023105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686710 RMS 0.000179522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363421 RMS 0.000075984 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -6.40D-06 DEPred=-6.44D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D+00 6.7089D-02 Trust test= 9.93D-01 RLast= 2.24D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00543 0.00920 0.01044 0.01535 0.01676 Eigenvalues --- 0.01962 0.02187 0.02988 0.03080 0.03110 Eigenvalues --- 0.03208 0.04213 0.05026 0.06387 0.07116 Eigenvalues --- 0.07850 0.08957 0.10463 0.11464 0.12847 Eigenvalues --- 0.14109 0.14838 0.15984 0.15996 0.16003 Eigenvalues --- 0.16016 0.16071 0.17653 0.18990 0.20088 Eigenvalues --- 0.21281 0.25173 0.26089 0.27275 0.28170 Eigenvalues --- 0.28443 0.29437 0.30960 0.31148 0.31485 Eigenvalues --- 0.31593 0.32394 0.33418 0.33863 0.33875 Eigenvalues --- 0.33969 0.36386 0.49236 0.60256 0.65351 Eigenvalues --- 0.70452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.27351525D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15948 -0.00204 -0.31978 0.10233 0.06001 Iteration 1 RMS(Cart)= 0.00140349 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 -0.00005 0.00039 -0.00046 -0.00007 2.82099 R2 2.53730 -0.00003 -0.00002 -0.00004 -0.00006 2.53724 R3 2.04683 -0.00004 -0.00004 -0.00006 -0.00010 2.04673 R4 2.08648 0.00010 0.00024 0.00025 0.00049 2.08697 R5 3.55383 -0.00019 -0.00169 -0.00047 -0.00216 3.55167 R6 2.85321 -0.00002 0.00041 -0.00026 0.00015 2.85335 R7 2.86230 -0.00009 0.00016 -0.00028 -0.00012 2.86218 R8 2.09451 -0.00003 -0.00001 -0.00006 -0.00007 2.09443 R9 2.72906 0.00006 0.00007 -0.00020 -0.00012 2.72893 R10 2.88544 -0.00015 0.00007 -0.00044 -0.00036 2.88508 R11 2.03994 -0.00003 0.00000 -0.00002 -0.00002 2.03992 R12 3.21295 0.00036 0.00047 0.00139 0.00187 3.21482 R13 2.75093 0.00014 -0.00002 0.00007 0.00005 2.75097 R14 2.51991 -0.00023 0.00017 -0.00035 -0.00017 2.51974 R15 2.80454 0.00005 0.00024 -0.00044 -0.00020 2.80434 R16 2.04486 -0.00003 -0.00005 -0.00008 -0.00013 2.04472 R17 2.04289 -0.00002 -0.00006 -0.00005 -0.00011 2.04278 R18 2.52387 -0.00030 0.00015 -0.00049 -0.00033 2.52353 R19 2.04065 -0.00001 -0.00008 -0.00004 -0.00012 2.04053 R20 2.04225 -0.00003 -0.00004 -0.00008 -0.00012 2.04212 A1 2.02667 0.00000 -0.00011 -0.00012 -0.00022 2.02645 A2 2.07031 0.00009 0.00016 0.00040 0.00058 2.07089 A3 2.18619 -0.00009 -0.00010 -0.00028 -0.00036 2.18583 A4 1.99066 -0.00002 -0.00035 -0.00049 -0.00084 1.98982 A5 1.82939 0.00003 0.00036 0.00010 0.00046 1.82985 A6 1.92252 0.00000 -0.00016 -0.00001 -0.00018 1.92234 A7 1.92069 -0.00003 0.00023 0.00026 0.00049 1.92119 A8 1.97261 -0.00001 -0.00033 -0.00009 -0.00041 1.97220 A9 1.81412 0.00004 0.00038 0.00033 0.00071 1.81483 A10 2.00241 0.00001 -0.00015 -0.00002 -0.00017 2.00224 A11 1.86273 0.00001 -0.00007 0.00022 0.00014 1.86287 A12 1.89794 0.00000 0.00005 0.00027 0.00031 1.89826 A13 1.80383 -0.00003 0.00037 -0.00023 0.00014 1.80397 A14 1.99539 0.00000 -0.00018 0.00006 -0.00012 1.99527 A15 1.89186 0.00000 0.00001 -0.00033 -0.00032 1.89154 A16 2.00663 0.00003 -0.00008 0.00006 -0.00001 2.00662 A17 2.19966 -0.00010 -0.00007 -0.00041 -0.00045 2.19920 A18 2.07644 0.00008 0.00013 0.00040 0.00055 2.07699 A19 1.69153 0.00000 0.00005 -0.00003 0.00002 1.69155 A20 1.86604 0.00014 0.00029 0.00075 0.00104 1.86708 A21 1.94682 -0.00010 -0.00026 -0.00107 -0.00133 1.94549 A22 2.03587 -0.00013 -0.00014 -0.00058 -0.00072 2.03515 A23 2.12949 0.00009 0.00000 0.00024 0.00024 2.12974 A24 1.96077 0.00006 0.00000 0.00026 0.00026 1.96104 A25 2.19291 -0.00015 0.00000 -0.00050 -0.00051 2.19241 A26 2.15342 0.00000 0.00002 -0.00004 -0.00002 2.15340 A27 2.15663 -0.00001 0.00001 -0.00007 -0.00006 2.15656 A28 1.97307 0.00001 -0.00003 0.00011 0.00009 1.97316 A29 1.96177 -0.00006 -0.00024 -0.00018 -0.00043 1.96134 A30 2.13961 0.00002 0.00006 0.00007 0.00013 2.13974 A31 2.18175 0.00004 0.00019 0.00010 0.00029 2.18204 A32 2.15745 -0.00002 0.00003 -0.00007 -0.00004 2.15740 A33 2.15387 0.00002 0.00003 -0.00002 0.00001 2.15388 A34 1.97174 0.00000 -0.00006 0.00007 0.00002 1.97176 D1 -3.12409 0.00003 0.00071 0.00051 0.00123 -3.12286 D2 1.05730 0.00006 0.00039 0.00040 0.00078 1.05808 D3 -0.88449 0.00000 -0.00016 -0.00002 -0.00018 -0.88467 D4 0.01237 -0.00002 0.00107 -0.00009 0.00099 0.01336 D5 -2.08943 0.00001 0.00074 -0.00020 0.00055 -2.08888 D6 2.25196 -0.00005 0.00020 -0.00062 -0.00042 2.25154 D7 -0.03677 0.00001 -0.00036 -0.00026 -0.00062 -0.03739 D8 3.13803 -0.00010 -0.00189 -0.00208 -0.00397 3.13406 D9 3.11034 0.00006 -0.00076 0.00038 -0.00037 3.10998 D10 0.00196 -0.00005 -0.00229 -0.00144 -0.00372 -0.00175 D11 -0.93616 -0.00001 0.00026 -0.00017 0.00009 -0.93607 D12 -2.94431 0.00006 0.00045 0.00079 0.00123 -2.94308 D13 -3.08380 0.00001 0.00034 0.00021 0.00055 -3.08325 D14 1.19124 0.00008 0.00052 0.00117 0.00169 1.19293 D15 1.08228 0.00002 0.00038 -0.00001 0.00037 1.08265 D16 -0.92587 0.00009 0.00057 0.00095 0.00151 -0.92436 D17 0.87209 0.00000 0.00076 0.00105 0.00181 0.87389 D18 -2.28038 0.00001 0.00118 0.00020 0.00138 -2.27900 D19 3.12153 -0.00004 -0.00012 0.00029 0.00018 3.12171 D20 -0.03093 -0.00002 0.00030 -0.00055 -0.00025 -0.03119 D21 -1.07961 -0.00006 0.00023 0.00077 0.00100 -1.07861 D22 2.05110 -0.00005 0.00065 -0.00008 0.00057 2.05167 D23 -3.09558 -0.00003 0.00009 -0.00002 0.00007 -3.09551 D24 0.01531 0.00007 0.00150 0.00164 0.00315 0.01846 D25 -1.10902 -0.00004 0.00042 -0.00017 0.00024 -1.10877 D26 2.00188 0.00005 0.00183 0.00149 0.00332 2.00520 D27 0.92849 -0.00004 0.00042 -0.00031 0.00010 0.92859 D28 -2.24380 0.00006 0.00182 0.00135 0.00318 -2.24062 D29 1.04494 -0.00001 0.00042 0.00003 0.00044 1.04539 D30 -3.12026 -0.00001 0.00039 -0.00001 0.00038 -3.11988 D31 -0.99660 -0.00003 0.00039 -0.00023 0.00017 -0.99643 D32 2.26465 0.00001 0.00036 0.00086 0.00122 2.26587 D33 -0.88012 0.00004 0.00024 0.00124 0.00148 -0.87864 D34 0.00166 -0.00001 0.00067 0.00061 0.00128 0.00294 D35 3.14006 0.00002 0.00055 0.00100 0.00155 -3.14157 D36 -1.99976 0.00003 0.00030 0.00108 0.00138 -1.99838 D37 1.13865 0.00006 0.00018 0.00146 0.00165 1.14029 D38 -0.06492 0.00002 -0.00055 0.00001 -0.00054 -0.06546 D39 1.87738 0.00015 -0.00028 0.00052 0.00025 1.87763 D40 3.13520 0.00005 -0.00033 0.00061 0.00028 3.13547 D41 0.00695 0.00004 -0.00034 0.00039 0.00005 0.00700 D42 -0.00277 0.00001 -0.00019 0.00017 -0.00002 -0.00280 D43 -3.13102 0.00000 -0.00020 -0.00005 -0.00025 -3.13127 D44 0.00273 -0.00002 -0.00078 -0.00148 -0.00225 0.00047 D45 -3.12768 -0.00004 -0.00121 -0.00061 -0.00181 -3.12949 D46 3.14100 0.00001 -0.00091 -0.00108 -0.00198 3.13902 D47 0.01059 0.00000 -0.00134 -0.00020 -0.00154 0.00905 D48 0.00314 -0.00003 0.00028 -0.00039 -0.00011 0.00303 D49 -3.12010 0.00000 -0.00026 0.00123 0.00098 -3.11912 D50 3.13246 -0.00001 0.00075 -0.00135 -0.00060 3.13186 D51 0.00922 0.00002 0.00021 0.00027 0.00049 0.00971 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006372 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy=-1.826652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247445 0.575979 -0.110326 2 6 0 0.232920 0.411861 -0.210529 3 6 0 -0.628999 2.906113 -0.151429 4 6 0 -1.702861 1.839021 -0.105132 5 1 0 -1.865691 -0.311492 -0.053392 6 1 0 -2.737765 2.140194 -0.045615 7 1 0 -1.007131 3.946701 -0.100642 8 1 0 0.568023 -0.640254 -0.230704 9 16 0 0.917390 1.277901 1.310610 10 8 0 0.142998 2.772032 1.061599 11 8 0 2.357266 1.386759 1.125884 12 6 0 0.288822 2.627914 -1.339317 13 6 0 0.600433 3.571576 -2.228318 14 1 0 1.252536 3.400192 -3.074580 15 1 0 0.238050 4.588475 -2.172262 16 6 0 0.769128 1.224032 -1.364977 17 6 0 1.592909 0.712552 -2.283156 18 1 0 1.935169 -0.311538 -2.274913 19 1 0 2.000286 1.286830 -3.102936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492801 0.000000 3 C 2.411160 2.639638 0.000000 4 C 1.342649 2.407310 1.514599 0.000000 5 H 1.083085 2.225332 3.448478 2.157289 0.000000 6 H 2.161484 3.440829 2.246047 1.079478 2.602179 7 H 3.379292 3.747652 1.108327 2.219544 4.344141 8 H 2.188524 1.104377 3.743777 3.364445 2.462213 9 S 2.682958 1.879465 2.679543 3.030660 3.483132 10 O 2.851209 2.682685 1.444089 2.374651 3.845277 11 O 3.896090 2.692447 3.585769 4.266682 4.701926 12 C 2.842705 2.487604 1.526718 2.472320 3.864665 13 C 4.107815 3.767006 2.503560 3.579781 5.088250 14 H 4.797174 4.262924 3.511282 4.470934 5.712049 15 H 4.749568 4.614382 2.768733 3.949640 5.738031 16 C 2.461846 1.509930 2.501369 2.841857 3.319693 17 C 3.578749 2.497151 3.780588 4.107898 4.240569 18 H 3.949956 2.771757 4.630056 4.750591 4.402464 19 H 4.473117 3.500738 4.271605 4.796358 5.176884 6 7 8 9 10 6 H 0.000000 7 H 2.502317 0.000000 8 H 4.323585 4.851617 0.000000 9 S 3.992876 3.580211 2.485362 0.000000 10 O 3.150229 2.013318 3.673471 1.701211 0.000000 11 O 5.281990 4.401913 3.024980 1.455753 2.612680 12 C 3.327427 2.225536 3.462354 3.039695 2.409653 13 C 4.237525 2.692952 4.661655 4.229115 3.416441 14 H 5.165727 3.774795 4.988125 4.883270 4.328237 15 H 4.401385 2.500792 5.587319 4.853019 3.710304 16 C 3.857249 3.488060 2.191479 2.680232 2.945608 17 C 5.079320 4.688635 2.663275 3.700148 4.187013 18 H 5.728619 5.614017 2.481115 4.051933 4.883911 19 H 5.703032 5.013307 3.743627 4.544462 4.795695 11 12 13 14 15 11 O 0.000000 12 C 3.449078 0.000000 13 C 4.371562 1.333388 0.000000 14 H 4.787300 2.129858 1.082021 0.000000 15 H 5.061604 2.130768 1.080994 1.804266 0.000000 16 C 2.958555 1.483993 2.506946 2.809287 3.500461 17 C 3.558138 2.502017 3.026885 2.822342 4.107398 18 H 3.824630 3.496595 4.106369 3.857770 5.186605 19 H 4.245037 2.799637 2.818618 2.241926 3.856487 16 17 18 19 16 C 0.000000 17 C 1.335395 0.000000 18 H 2.132044 1.079801 0.000000 19 H 2.130774 1.080644 1.801289 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 -0.351567 -0.986229 1.704008 2 6 0 -0.458828 0.401386 1.164123 3 6 0 0.458812 -1.404834 -0.527975 4 6 0 0.137908 -1.911258 0.862911 5 1 0 -0.661910 -1.171708 2.724967 6 1 0 0.289207 -2.956268 1.087269 7 1 0 0.819141 -2.181122 -1.232195 8 1 0 -0.847595 1.137200 1.890130 9 16 0 -1.628900 0.259304 -0.299821 10 8 0 -0.790191 -0.977234 -1.113246 11 8 0 -1.556338 1.519056 -1.025753 12 6 0 1.375465 -0.189757 -0.408801 13 6 0 2.508432 -0.087808 -1.104442 14 1 0 3.171198 0.765129 -1.041125 15 1 0 2.853904 -0.841787 -1.797776 16 6 0 0.852370 0.820751 0.543816 17 6 0 1.444166 1.983276 0.829461 18 1 0 1.038307 2.706584 1.520889 19 1 0 2.371833 2.305357 0.378363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568649 1.1206600 0.9695027 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 352.8441014487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000181 -0.000046 0.000522 Ang= -0.06 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) = -0.323575853345E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 -0.000000076 -0.000056489 0.000042300 2 6 -0.000048809 0.000086296 -0.000071039 3 6 -0.000139952 -0.000146810 -0.000126365 4 6 0.000023459 0.000097897 0.000105763 5 1 -0.000024726 0.000035462 -0.000046705 6 1 0.000006898 -0.000040101 -0.000055174 7 1 0.000001390 0.000009762 0.000044433 8 1 -0.000013156 -0.000044563 0.000032341 9 16 -0.000079939 -0.000326285 0.000050690 10 8 0.000086081 0.000251134 0.000020981 11 8 0.000124219 0.000123867 0.000012887 12 6 -0.000122579 0.000254815 0.000027608 13 6 0.000010283 -0.000096852 0.000010175 14 1 -0.000007320 0.000001088 -0.000022684 15 1 0.000016377 0.000028491 0.000015571 16 6 0.000208770 -0.000195874 -0.000085232 17 6 -0.000044553 0.000064070 0.000082163 18 1 0.000009888 -0.000038525 -0.000003385 19 1 -0.000006256 -0.000007384 -0.000034328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326285 RMS 0.000096128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171795 RMS 0.000040434 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 Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -2.52D-06 DEPred=-1.83D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 5.0454D+00 3.3408D-02 Trust test= 1.38D+00 RLast= 1.11D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00574 0.00977 0.01046 0.01499 0.01724 Eigenvalues --- 0.02016 0.02166 0.03023 0.03089 0.03150 Eigenvalues --- 0.03238 0.04022 0.04978 0.06221 0.06394 Eigenvalues --- 0.07821 0.08265 0.10235 0.11652 0.12612 Eigenvalues --- 0.12966 0.14758 0.15950 0.15997 0.16006 Eigenvalues --- 0.16020 0.16026 0.17890 0.19462 0.20488 Eigenvalues --- 0.22006 0.24782 0.26163 0.27304 0.28279 Eigenvalues --- 0.28571 0.28823 0.30754 0.31112 0.31493 Eigenvalues --- 0.31596 0.31934 0.33528 0.33867 0.33876 Eigenvalues --- 0.33927 0.37157 0.50187 0.60278 0.65540 Eigenvalues --- 0.69103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.58738854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42206 -0.32128 -0.23033 0.12664 0.00291 Iteration 1 RMS(Cart)= 0.00054831 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82099 0.00003 0.00003 0.00000 0.00002 2.82101 R2 2.53724 0.00003 -0.00005 0.00010 0.00004 2.53728 R3 2.04673 -0.00002 -0.00005 -0.00003 -0.00008 2.04666 R4 2.08697 0.00004 0.00025 0.00005 0.00030 2.08727 R5 3.55167 0.00003 -0.00113 0.00029 -0.00084 3.55083 R6 2.85335 0.00001 0.00007 0.00008 0.00015 2.85350 R7 2.86218 -0.00004 -0.00011 -0.00013 -0.00024 2.86193 R8 2.09443 0.00001 -0.00006 0.00010 0.00005 2.09448 R9 2.72893 0.00009 -0.00005 0.00021 0.00016 2.72909 R10 2.88508 -0.00001 -0.00011 0.00005 -0.00005 2.88503 R11 2.03992 -0.00002 -0.00002 -0.00002 -0.00004 2.03988 R12 3.21482 0.00017 0.00069 0.00072 0.00141 3.21623 R13 2.75097 0.00013 0.00010 0.00006 0.00016 2.75113 R14 2.51974 -0.00005 -0.00011 0.00009 -0.00002 2.51972 R15 2.80434 0.00017 -0.00011 0.00070 0.00059 2.80493 R16 2.04472 0.00001 -0.00006 0.00004 -0.00002 2.04470 R17 2.04278 0.00002 -0.00004 0.00006 0.00002 2.04280 R18 2.52353 -0.00006 -0.00021 0.00011 -0.00011 2.52343 R19 2.04053 0.00004 -0.00004 0.00010 0.00006 2.04058 R20 2.04212 0.00002 -0.00006 0.00006 0.00001 2.04213 A1 2.02645 0.00001 -0.00010 0.00007 -0.00003 2.02641 A2 2.07089 0.00004 0.00029 0.00013 0.00042 2.07132 A3 2.18583 -0.00004 -0.00019 -0.00020 -0.00039 2.18544 A4 1.98982 0.00000 -0.00045 -0.00010 -0.00055 1.98927 A5 1.82985 -0.00001 0.00046 -0.00024 0.00022 1.83007 A6 1.92234 0.00000 -0.00025 0.00030 0.00005 1.92239 A7 1.92119 -0.00001 0.00021 -0.00014 0.00007 1.92125 A8 1.97220 -0.00001 -0.00020 0.00019 0.00000 1.97220 A9 1.81483 0.00002 0.00036 -0.00004 0.00032 1.81515 A10 2.00224 0.00000 -0.00007 -0.00007 -0.00014 2.00210 A11 1.86287 0.00001 -0.00002 0.00029 0.00027 1.86314 A12 1.89826 0.00000 0.00018 0.00000 0.00019 1.89844 A13 1.80397 -0.00003 -0.00008 -0.00019 -0.00026 1.80371 A14 1.99527 0.00000 0.00006 0.00005 0.00011 1.99538 A15 1.89154 0.00001 -0.00010 -0.00008 -0.00018 1.89136 A16 2.00662 0.00002 -0.00003 0.00005 0.00002 2.00664 A17 2.19920 -0.00005 -0.00021 -0.00020 -0.00041 2.19879 A18 2.07699 0.00003 0.00028 0.00016 0.00044 2.07743 A19 1.69155 0.00001 -0.00001 0.00005 0.00005 1.69160 A20 1.86708 0.00009 0.00049 0.00038 0.00087 1.86795 A21 1.94549 -0.00008 -0.00062 -0.00095 -0.00157 1.94392 A22 2.03515 -0.00005 -0.00027 -0.00023 -0.00050 2.03465 A23 2.12974 0.00006 0.00014 0.00016 0.00030 2.13004 A24 1.96104 0.00001 0.00012 -0.00001 0.00011 1.96115 A25 2.19241 -0.00006 -0.00026 -0.00015 -0.00041 2.19199 A26 2.15340 0.00001 -0.00002 0.00008 0.00006 2.15346 A27 2.15656 0.00000 -0.00004 0.00000 -0.00004 2.15652 A28 1.97316 -0.00001 0.00006 -0.00008 -0.00002 1.97314 A29 1.96134 -0.00004 -0.00025 -0.00014 -0.00039 1.96095 A30 2.13974 0.00000 0.00007 -0.00001 0.00006 2.13980 A31 2.18204 0.00004 0.00018 0.00016 0.00034 2.18238 A32 2.15740 -0.00001 -0.00004 0.00001 -0.00003 2.15737 A33 2.15388 0.00002 0.00001 0.00012 0.00012 2.15400 A34 1.97176 -0.00001 0.00003 -0.00011 -0.00008 1.97168 D1 -3.12286 -0.00001 -0.00010 -0.00024 -0.00034 -3.12320 D2 1.05808 0.00001 -0.00041 0.00016 -0.00026 1.05783 D3 -0.88467 -0.00002 -0.00095 0.00020 -0.00075 -0.88542 D4 0.01336 -0.00003 -0.00025 -0.00080 -0.00105 0.01231 D5 -2.08888 -0.00001 -0.00056 -0.00041 -0.00097 -2.08985 D6 2.25154 -0.00003 -0.00109 -0.00037 -0.00146 2.25008 D7 -0.03739 0.00001 0.00083 -0.00002 0.00081 -0.03658 D8 3.13406 -0.00002 -0.00092 -0.00040 -0.00132 3.13274 D9 3.10998 0.00003 0.00098 0.00059 0.00157 3.11154 D10 -0.00175 -0.00001 -0.00077 0.00021 -0.00056 -0.00231 D11 -0.93607 0.00000 0.00004 -0.00048 -0.00044 -0.93651 D12 -2.94308 0.00006 0.00057 0.00042 0.00099 -2.94209 D13 -3.08325 0.00000 0.00018 -0.00013 0.00005 -3.08320 D14 1.19293 0.00006 0.00071 0.00077 0.00148 1.19441 D15 1.08265 0.00001 0.00009 -0.00026 -0.00017 1.08249 D16 -0.92436 0.00007 0.00063 0.00064 0.00127 -0.92309 D17 0.87389 -0.00002 0.00074 -0.00068 0.00005 0.87395 D18 -2.27900 0.00000 0.00078 -0.00011 0.00067 -2.27833 D19 3.12171 -0.00002 -0.00024 -0.00042 -0.00066 3.12105 D20 -0.03119 0.00000 -0.00019 0.00015 -0.00004 -0.03122 D21 -1.07861 -0.00002 0.00014 -0.00052 -0.00038 -1.07899 D22 2.05167 -0.00001 0.00018 0.00005 0.00024 2.05191 D23 -3.09551 0.00000 -0.00039 0.00006 -0.00033 -3.09584 D24 0.01846 0.00003 0.00122 0.00040 0.00163 0.02009 D25 -1.10877 -0.00002 -0.00053 -0.00002 -0.00055 -1.10933 D26 2.00520 0.00001 0.00108 0.00032 0.00140 2.00660 D27 0.92859 0.00000 -0.00057 0.00004 -0.00053 0.92806 D28 -2.24062 0.00002 0.00104 0.00039 0.00143 -2.23920 D29 1.04539 -0.00002 0.00009 -0.00068 -0.00059 1.04480 D30 -3.11988 -0.00003 -0.00004 -0.00072 -0.00076 -3.12064 D31 -0.99643 -0.00004 -0.00007 -0.00079 -0.00086 -0.99729 D32 2.26587 0.00000 0.00043 0.00005 0.00048 2.26635 D33 -0.87864 0.00000 0.00036 -0.00039 -0.00003 -0.87867 D34 0.00294 -0.00001 0.00032 0.00010 0.00042 0.00336 D35 -3.14157 -0.00001 0.00025 -0.00034 -0.00009 3.14152 D36 -1.99838 0.00002 0.00045 0.00035 0.00080 -1.99758 D37 1.14029 0.00002 0.00038 -0.00009 0.00029 1.14058 D38 -0.06546 0.00003 0.00002 0.00082 0.00084 -0.06463 D39 1.87763 0.00010 0.00038 0.00100 0.00138 1.87901 D40 3.13547 0.00002 0.00018 -0.00013 0.00005 3.13553 D41 0.00700 0.00003 0.00018 0.00022 0.00040 0.00740 D42 -0.00280 0.00001 0.00026 0.00038 0.00063 -0.00216 D43 -3.13127 0.00002 0.00025 0.00072 0.00098 -3.13029 D44 0.00047 0.00001 -0.00055 0.00070 0.00015 0.00062 D45 -3.12949 -0.00001 -0.00060 0.00012 -0.00048 -3.12998 D46 3.13902 0.00001 -0.00062 0.00024 -0.00038 3.13864 D47 0.00905 -0.00001 -0.00067 -0.00035 -0.00102 0.00804 D48 0.00303 -0.00001 -0.00034 0.00014 -0.00020 0.00283 D49 -3.11912 -0.00003 0.00015 -0.00100 -0.00085 -3.11997 D50 3.13186 0.00001 -0.00029 0.00079 0.00049 3.13235 D51 0.00971 -0.00001 0.00020 -0.00036 -0.00016 0.00955 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002774 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-8.119983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247254 0.575940 -0.110288 2 6 0 0.233159 0.412034 -0.210318 3 6 0 -0.629142 2.906089 -0.151242 4 6 0 -1.702777 1.838967 -0.104550 5 1 0 -1.865812 -0.311340 -0.054552 6 1 0 -2.737889 2.139578 -0.046200 7 1 0 -1.007531 3.946603 -0.100322 8 1 0 0.567876 -0.640370 -0.230579 9 16 0 0.917526 1.277492 1.310649 10 8 0 0.143382 2.772597 1.061616 11 8 0 2.357403 1.388227 1.126375 12 6 0 0.288594 2.628049 -1.339197 13 6 0 0.600547 3.571609 -2.228169 14 1 0 1.252590 3.400072 -3.074434 15 1 0 0.238737 4.588710 -2.171894 16 6 0 0.769434 1.224023 -1.364966 17 6 0 1.592774 0.712301 -2.283325 18 1 0 1.934812 -0.311894 -2.275067 19 1 0 1.999609 1.286161 -3.103673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492814 0.000000 3 C 2.411085 2.639576 0.000000 4 C 1.342672 2.407316 1.514470 0.000000 5 H 1.083044 2.225580 3.448267 2.157057 0.000000 6 H 2.161264 3.440708 2.246194 1.079458 2.601458 7 H 3.379192 3.747612 1.108351 2.219351 4.343825 8 H 2.188282 1.104536 3.743863 3.364350 2.462129 9 S 2.682818 1.879020 2.679857 3.030517 3.483551 10 O 2.851759 2.682934 1.444174 2.374850 3.846213 11 O 3.896498 2.692975 3.585479 4.266544 4.703047 12 C 2.842569 2.487602 1.526690 2.472359 3.864166 13 C 4.107776 3.766910 2.503734 3.580099 5.087714 14 H 4.796989 4.262719 3.511408 4.471180 5.711278 15 H 4.749811 4.614372 2.769018 3.950249 5.737834 16 C 2.461963 1.510009 2.501697 2.842293 3.319494 17 C 3.578610 2.497213 3.780926 4.108174 4.239939 18 H 3.949692 2.771802 4.630325 4.750726 4.401753 19 H 4.472906 3.500850 4.272160 4.796665 5.175966 6 7 8 9 10 6 H 0.000000 7 H 2.502481 0.000000 8 H 4.323215 4.851721 0.000000 9 S 3.993281 3.580620 2.485122 0.000000 10 O 3.151142 2.013204 3.674004 1.701956 0.000000 11 O 5.282183 4.401461 3.026373 1.455838 2.612003 12 C 3.327168 2.225610 3.462599 3.039941 2.409540 13 C 4.237554 2.693376 4.661781 4.229265 3.416154 14 H 5.165557 3.775207 4.988137 4.883294 4.327930 15 H 4.401946 2.501378 5.587514 4.853146 3.709844 16 C 3.857292 3.488463 2.191670 2.680243 2.945899 17 C 5.079025 4.689116 2.663438 3.700277 4.187385 18 H 5.728150 5.614419 2.481198 4.051960 4.884339 19 H 5.702662 5.014076 3.743802 4.545021 4.796322 11 12 13 14 15 11 O 0.000000 12 C 3.449083 0.000000 13 C 4.371117 1.333377 0.000000 14 H 4.786954 2.129872 1.082011 0.000000 15 H 5.060673 2.130742 1.081003 1.804256 0.000000 16 C 2.958950 1.484305 2.506951 2.809076 3.500556 17 C 3.559156 2.502470 3.027078 2.822356 4.107601 18 H 3.826069 3.497021 4.106587 3.857863 5.186833 19 H 4.246380 2.800288 2.819069 2.242211 3.856904 16 17 18 19 16 C 0.000000 17 C 1.335340 0.000000 18 H 2.132002 1.079830 0.000000 19 H 2.130797 1.080649 1.801268 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 -0.351322 -0.985934 1.704212 2 6 0 -0.458559 0.401587 1.164047 3 6 0 0.458352 -1.405111 -0.527838 4 6 0 0.137292 -1.911306 0.862956 5 1 0 -0.660244 -1.171367 2.725568 6 1 0 0.289365 -2.955990 1.088208 7 1 0 0.818254 -2.181720 -1.231963 8 1 0 -0.847011 1.137304 1.890563 9 16 0 -1.629041 0.259843 -0.299031 10 8 0 -0.790398 -0.977060 -1.113528 11 8 0 -1.556183 1.518657 -1.026727 12 6 0 1.375373 -0.190312 -0.409009 13 6 0 2.508097 -0.088257 -1.105009 14 1 0 3.170980 0.764580 -1.041729 15 1 0 2.853085 -0.841964 -1.798894 16 6 0 0.852679 0.820882 0.543585 17 6 0 1.444870 1.983076 0.829501 18 1 0 1.039271 2.706330 1.521185 19 1 0 2.372916 2.304817 0.378930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3567047 1.1205015 0.9695273 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 352.8347480034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000086 0.000101 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323585565972E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 -0.000024319 0.000025042 0.000030335 2 6 -0.000000309 -0.000037204 -0.000126365 3 6 -0.000039663 -0.000080344 0.000021154 4 6 0.000009207 -0.000004999 -0.000041608 5 1 0.000003293 -0.000005556 -0.000011120 6 1 0.000004153 0.000001596 0.000002010 7 1 0.000009741 0.000014088 0.000021666 8 1 -0.000000538 0.000014788 0.000024936 9 16 -0.000082203 -0.000056511 0.000072529 10 8 0.000086439 0.000062703 -0.000026445 11 8 0.000052762 0.000064845 0.000004663 12 6 0.000005024 0.000071765 -0.000011814 13 6 -0.000000018 -0.000076224 0.000040846 14 1 -0.000002261 -0.000001505 -0.000021104 15 1 -0.000001676 0.000022045 0.000002130 16 6 0.000011606 -0.000045407 -0.000015312 17 6 -0.000056888 0.000049401 0.000042582 18 1 0.000019182 -0.000022960 0.000005905 19 1 0.000006468 0.000004437 -0.000014988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126365 RMS 0.000039913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070486 RMS 0.000018566 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 9 10 11 12 13 14 15 16 17 18 DE= -9.71D-07 DEPred=-8.12D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.45D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00585 0.01000 0.01048 0.01458 0.01720 Eigenvalues --- 0.01963 0.02170 0.03011 0.03089 0.03186 Eigenvalues --- 0.03360 0.03871 0.04816 0.05388 0.06532 Eigenvalues --- 0.07758 0.08054 0.10228 0.12021 0.12280 Eigenvalues --- 0.13109 0.14684 0.15956 0.15999 0.16006 Eigenvalues --- 0.16018 0.16052 0.17900 0.19317 0.20605 Eigenvalues --- 0.22073 0.24741 0.25990 0.27339 0.28484 Eigenvalues --- 0.28664 0.29431 0.30802 0.31106 0.31537 Eigenvalues --- 0.31599 0.32103 0.33805 0.33875 0.33881 Eigenvalues --- 0.33938 0.36765 0.49156 0.60274 0.65356 Eigenvalues --- 0.68947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.43511895D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24360 -0.23054 -0.07535 0.03902 0.02327 Iteration 1 RMS(Cart)= 0.00044080 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00001 -0.00006 0.00007 0.00001 2.82102 R2 2.53728 -0.00001 0.00003 -0.00003 0.00000 2.53729 R3 2.04666 0.00000 -0.00002 0.00003 0.00000 2.04666 R4 2.08727 -0.00001 0.00005 -0.00006 -0.00001 2.08726 R5 3.55083 0.00007 0.00011 0.00012 0.00023 3.55107 R6 2.85350 -0.00004 -0.00001 -0.00010 -0.00011 2.85340 R7 2.86193 0.00000 -0.00012 0.00002 -0.00010 2.86183 R8 2.09448 0.00001 0.00000 0.00005 0.00005 2.09453 R9 2.72909 0.00000 0.00014 -0.00013 0.00000 2.72910 R10 2.88503 -0.00001 -0.00005 -0.00001 -0.00006 2.88496 R11 2.03988 0.00000 -0.00002 0.00002 0.00000 2.03988 R12 3.21623 -0.00001 -0.00002 0.00028 0.00026 3.21649 R13 2.75113 0.00006 0.00008 0.00002 0.00010 2.75124 R14 2.51972 -0.00005 -0.00005 -0.00004 -0.00009 2.51963 R15 2.80493 -0.00001 0.00019 -0.00010 0.00009 2.80502 R16 2.04470 0.00002 0.00000 0.00003 0.00003 2.04474 R17 2.04280 0.00002 0.00001 0.00005 0.00006 2.04286 R18 2.52343 -0.00005 -0.00007 -0.00003 -0.00010 2.52333 R19 2.04058 0.00003 0.00004 0.00005 0.00009 2.04067 R20 2.04213 0.00002 0.00001 0.00003 0.00004 2.04217 A1 2.02641 -0.00001 -0.00001 -0.00002 -0.00003 2.02639 A2 2.07132 0.00000 0.00013 -0.00004 0.00009 2.07140 A3 2.18544 0.00001 -0.00012 0.00006 -0.00006 2.18538 A4 1.98927 0.00001 -0.00010 0.00007 -0.00002 1.98925 A5 1.83007 -0.00001 0.00001 -0.00014 -0.00013 1.82994 A6 1.92239 -0.00001 0.00005 0.00001 0.00006 1.92245 A7 1.92125 0.00000 -0.00007 -0.00015 -0.00022 1.92103 A8 1.97220 0.00000 0.00008 0.00011 0.00020 1.97239 A9 1.81515 0.00001 0.00001 0.00008 0.00010 1.81524 A10 2.00210 0.00001 0.00003 0.00002 0.00005 2.00215 A11 1.86314 0.00003 0.00015 0.00024 0.00039 1.86353 A12 1.89844 -0.00002 -0.00001 -0.00005 -0.00006 1.89838 A13 1.80371 -0.00002 -0.00020 -0.00013 -0.00033 1.80338 A14 1.99538 0.00000 0.00011 -0.00005 0.00006 1.99545 A15 1.89136 0.00001 -0.00011 0.00000 -0.00010 1.89125 A16 2.00664 0.00000 0.00001 0.00000 0.00001 2.00665 A17 2.19879 0.00000 -0.00013 0.00003 -0.00010 2.19869 A18 2.07743 -0.00001 0.00014 -0.00004 0.00010 2.07753 A19 1.69160 0.00000 0.00000 0.00004 0.00004 1.69163 A20 1.86795 0.00004 0.00020 0.00017 0.00037 1.86832 A21 1.94392 -0.00005 -0.00030 -0.00056 -0.00086 1.94306 A22 2.03465 -0.00001 -0.00001 -0.00015 -0.00016 2.03449 A23 2.13004 0.00003 0.00012 0.00008 0.00020 2.13024 A24 1.96115 0.00000 0.00001 -0.00001 0.00000 1.96115 A25 2.19199 -0.00003 -0.00013 -0.00007 -0.00020 2.19179 A26 2.15346 0.00000 0.00002 0.00003 0.00005 2.15350 A27 2.15652 0.00000 -0.00002 0.00001 -0.00001 2.15651 A28 1.97314 0.00000 0.00000 -0.00003 -0.00003 1.97311 A29 1.96095 0.00000 -0.00009 0.00005 -0.00004 1.96091 A30 2.13980 0.00001 0.00001 0.00003 0.00004 2.13984 A31 2.18238 -0.00001 0.00008 -0.00008 0.00000 2.18238 A32 2.15737 0.00000 -0.00003 0.00001 -0.00002 2.15735 A33 2.15400 0.00001 0.00005 0.00001 0.00006 2.15406 A34 1.97168 0.00000 -0.00002 -0.00003 -0.00005 1.97163 D1 -3.12320 -0.00001 -0.00021 -0.00016 -0.00037 -3.12357 D2 1.05783 0.00000 -0.00008 0.00009 0.00000 1.05783 D3 -0.88542 0.00000 -0.00013 0.00006 -0.00007 -0.88549 D4 0.01231 -0.00001 -0.00044 -0.00025 -0.00069 0.01162 D5 -2.08985 -0.00001 -0.00031 0.00000 -0.00031 -2.09016 D6 2.25008 0.00000 -0.00035 -0.00003 -0.00038 2.24970 D7 -0.03658 -0.00001 0.00017 -0.00005 0.00012 -0.03646 D8 3.13274 0.00000 -0.00072 0.00046 -0.00026 3.13248 D9 3.11154 -0.00001 0.00041 0.00005 0.00046 3.11200 D10 -0.00231 0.00000 -0.00048 0.00056 0.00008 -0.00224 D11 -0.93651 -0.00001 -0.00020 -0.00032 -0.00053 -0.93704 D12 -2.94209 0.00003 0.00007 0.00022 0.00029 -2.94180 D13 -3.08320 -0.00001 -0.00006 -0.00024 -0.00030 -3.08350 D14 1.19441 0.00003 0.00021 0.00031 0.00052 1.19493 D15 1.08249 -0.00002 -0.00013 -0.00034 -0.00047 1.08201 D16 -0.92309 0.00003 0.00014 0.00020 0.00034 -0.92275 D17 0.87395 0.00000 -0.00015 -0.00009 -0.00024 0.87371 D18 -2.27833 0.00000 -0.00008 -0.00034 -0.00042 -2.27876 D19 3.12105 0.00001 -0.00016 0.00010 -0.00006 3.12100 D20 -0.03122 0.00001 -0.00010 -0.00015 -0.00025 -0.03147 D21 -1.07899 0.00001 -0.00019 0.00003 -0.00016 -1.07915 D22 2.05191 0.00001 -0.00013 -0.00022 -0.00035 2.05157 D23 -3.09584 0.00001 0.00011 -0.00004 0.00007 -3.09577 D24 0.02009 0.00000 0.00093 -0.00051 0.00042 0.02051 D25 -1.10933 0.00000 -0.00002 -0.00004 -0.00006 -1.10939 D26 2.00660 -0.00001 0.00080 -0.00051 0.00029 2.00689 D27 0.92806 0.00001 -0.00006 0.00006 0.00000 0.92806 D28 -2.23920 0.00000 0.00075 -0.00041 0.00034 -2.23885 D29 1.04480 -0.00002 -0.00035 -0.00036 -0.00072 1.04408 D30 -3.12064 -0.00001 -0.00034 -0.00030 -0.00064 -3.12128 D31 -0.99729 -0.00002 -0.00037 -0.00043 -0.00080 -0.99809 D32 2.26635 -0.00001 -0.00016 -0.00033 -0.00049 2.26587 D33 -0.87867 -0.00001 -0.00016 -0.00012 -0.00028 -0.87895 D34 0.00336 -0.00001 -0.00029 -0.00027 -0.00056 0.00281 D35 3.14152 -0.00001 -0.00030 -0.00006 -0.00036 3.14117 D36 -1.99758 0.00001 -0.00004 -0.00007 -0.00011 -1.99769 D37 1.14058 0.00001 -0.00004 0.00013 0.00009 1.14067 D38 -0.06463 0.00002 0.00040 0.00049 0.00089 -0.06373 D39 1.87901 0.00005 0.00053 0.00054 0.00107 1.88009 D40 3.13553 0.00001 0.00027 0.00042 0.00069 3.13622 D41 0.00740 0.00000 0.00033 0.00013 0.00047 0.00786 D42 -0.00216 0.00001 0.00028 0.00019 0.00046 -0.00170 D43 -3.13029 0.00000 0.00034 -0.00010 0.00024 -3.13006 D44 0.00062 0.00000 0.00024 0.00013 0.00037 0.00099 D45 -3.12998 0.00001 0.00018 0.00039 0.00057 -3.12941 D46 3.13864 0.00000 0.00024 0.00034 0.00058 3.13922 D47 0.00804 0.00001 0.00018 0.00060 0.00078 0.00882 D48 0.00283 -0.00001 -0.00012 -0.00023 -0.00035 0.00247 D49 -3.11997 0.00000 -0.00021 0.00016 -0.00005 -3.12003 D50 3.13235 -0.00001 -0.00005 -0.00052 -0.00057 3.13178 D51 0.00955 0.00000 -0.00014 -0.00012 -0.00027 0.00928 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001933 0.001800 NO RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.691796D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247368 0.576023 -0.110437 2 6 0 0.233024 0.411942 -0.210559 3 6 0 -0.628943 2.906057 -0.151007 4 6 0 -1.702689 1.839122 -0.104376 5 1 0 -1.866140 -0.311140 -0.055191 6 1 0 -2.737793 2.139776 -0.046140 7 1 0 -1.007122 3.946661 -0.099750 8 1 0 0.567598 -0.640503 -0.230714 9 16 0 0.917376 1.277047 1.310768 10 8 0 0.144014 2.772690 1.061591 11 8 0 2.357319 1.388332 1.126920 12 6 0 0.288512 2.628055 -1.339145 13 6 0 0.600181 3.571358 -2.228421 14 1 0 1.251567 3.399519 -3.075151 15 1 0 0.238611 4.588577 -2.172116 16 6 0 0.769421 1.224007 -1.365023 17 6 0 1.593025 0.712500 -2.283189 18 1 0 1.935501 -0.311596 -2.274712 19 1 0 1.999942 1.286420 -3.103483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492819 0.000000 3 C 2.411048 2.639535 0.000000 4 C 1.342673 2.407302 1.514416 0.000000 5 H 1.083047 2.225642 3.448216 2.157026 0.000000 6 H 2.161209 3.440669 2.246204 1.079456 2.601318 7 H 3.379206 3.747597 1.108379 2.219359 4.343820 8 H 2.188266 1.104530 3.743816 3.364329 2.462189 9 S 2.682793 1.879143 2.679845 3.030397 3.483698 10 O 2.852181 2.683173 1.444176 2.375150 3.846808 11 O 3.896751 2.693476 3.585297 4.266494 4.703531 12 C 2.842444 2.487557 1.526657 2.472236 3.863927 13 C 4.107472 3.766760 2.503801 3.579863 5.087186 14 H 4.796492 4.262503 3.511473 4.470791 5.710451 15 H 4.749657 4.614327 2.769188 3.950152 5.737472 16 C 2.461972 1.509953 2.501709 2.842345 3.319415 17 C 3.578731 2.497145 3.780878 4.108313 4.240005 18 H 3.950014 2.771762 4.630312 4.751039 4.402130 19 H 4.473032 3.500817 4.272163 4.796832 5.175990 6 7 8 9 10 6 H 0.000000 7 H 2.502585 0.000000 8 H 4.323151 4.851698 0.000000 9 S 3.993216 3.580517 2.485058 0.000000 10 O 3.151581 2.012967 3.674148 1.702095 0.000000 11 O 5.282132 4.401049 3.026953 1.455892 2.611405 12 C 3.326981 2.225644 3.462655 3.040187 2.409426 13 C 4.237198 2.693607 4.661724 4.229698 3.416158 14 H 5.164965 3.775455 4.988027 4.883939 4.328074 15 H 4.401747 2.501721 5.587536 4.853601 3.709886 16 C 3.857284 3.488534 2.191754 2.680403 2.945845 17 C 5.079124 4.689133 2.663601 3.700236 4.187071 18 H 5.728476 5.614468 2.481383 4.051670 4.883970 19 H 5.702780 5.014153 3.743987 4.545069 4.795967 11 12 13 14 15 11 O 0.000000 12 C 3.449399 0.000000 13 C 4.371665 1.333331 0.000000 14 H 4.788002 2.129871 1.082028 0.000000 15 H 5.061040 2.130722 1.081036 1.804277 0.000000 16 C 2.959426 1.484350 2.506822 2.808889 3.500499 17 C 3.559457 2.502464 3.026848 2.822032 4.107402 18 H 3.826066 3.497057 4.106404 3.857569 5.186681 19 H 4.246694 2.800333 2.818866 2.241887 3.856680 16 17 18 19 16 C 0.000000 17 C 1.335287 0.000000 18 H 2.131983 1.079877 0.000000 19 H 2.130803 1.080670 1.801296 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 -0.350701 -0.986152 1.704225 2 6 0 -0.458247 0.401436 1.164278 3 6 0 0.458407 -1.404897 -0.528072 4 6 0 0.137720 -1.911343 0.862657 5 1 0 -0.658967 -1.171780 2.725746 6 1 0 0.290147 -2.955984 1.087865 7 1 0 0.818093 -2.181358 -1.232514 8 1 0 -0.846874 1.136927 1.890921 9 16 0 -1.629306 0.259528 -0.298481 10 8 0 -0.790243 -0.976694 -1.113869 11 8 0 -1.556978 1.518094 -1.026768 12 6 0 1.375406 -0.190132 -0.409159 13 6 0 2.508257 -0.087901 -1.104836 14 1 0 3.171363 0.764736 -1.040914 15 1 0 2.853319 -0.841371 -1.798993 16 6 0 0.852690 0.821036 0.543523 17 6 0 1.444547 1.983436 0.829044 18 1 0 1.038661 2.706883 1.520431 19 1 0 2.372446 2.305406 0.378283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568145 1.1203851 0.9694711 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 352.8323769879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000069 -0.000104 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587910461E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.000021545 0.000028618 0.000011963 2 6 0.000014978 -0.000039452 -0.000044399 3 6 0.000002063 -0.000010587 0.000056238 4 6 0.000002301 -0.000027101 -0.000039238 5 1 0.000011562 -0.000009043 0.000001061 6 1 0.000003425 0.000011429 0.000010304 7 1 -0.000000649 0.000010021 0.000000996 8 1 0.000001399 0.000015275 0.000007483 9 16 -0.000048186 -0.000005888 0.000020812 10 8 0.000043975 0.000002729 -0.000020375 11 8 0.000006825 0.000024736 0.000004488 12 6 0.000002211 -0.000000450 -0.000025029 13 6 -0.000010778 -0.000009778 0.000000315 14 1 0.000005987 0.000003546 -0.000004458 15 1 0.000001030 0.000009083 -0.000000794 16 6 -0.000026000 -0.000003823 0.000029116 17 6 0.000008620 0.000007949 0.000002558 18 1 0.000001714 -0.000007563 -0.000003963 19 1 0.000001068 0.000000299 -0.000007076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056238 RMS 0.000018837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025618 RMS 0.000008342 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 9 10 11 12 13 14 15 16 17 18 19 DE= -2.34D-07 DEPred=-1.69D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.44D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00548 0.01012 0.01048 0.01493 0.01752 Eigenvalues --- 0.01918 0.02141 0.02753 0.03079 0.03115 Eigenvalues --- 0.03335 0.03775 0.04633 0.05258 0.06612 Eigenvalues --- 0.07671 0.08050 0.10293 0.11577 0.12097 Eigenvalues --- 0.13335 0.14916 0.15980 0.16000 0.16005 Eigenvalues --- 0.16014 0.16142 0.17483 0.19204 0.20369 Eigenvalues --- 0.21315 0.25146 0.26214 0.27416 0.28449 Eigenvalues --- 0.28827 0.29265 0.30839 0.31065 0.31498 Eigenvalues --- 0.31606 0.32166 0.33639 0.33869 0.33877 Eigenvalues --- 0.33936 0.37143 0.49279 0.60262 0.65604 Eigenvalues --- 0.71077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.36796880D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48969 -0.47864 -0.10165 0.09567 -0.00507 Iteration 1 RMS(Cart)= 0.00040345 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82102 0.00001 0.00002 -0.00001 0.00001 2.82103 R2 2.53729 -0.00001 0.00001 -0.00002 -0.00002 2.53727 R3 2.04666 0.00000 0.00001 -0.00001 0.00000 2.04666 R4 2.08726 -0.00001 -0.00004 -0.00002 -0.00006 2.08720 R5 3.55107 0.00002 0.00028 -0.00010 0.00017 3.55124 R6 2.85340 -0.00001 -0.00006 -0.00002 -0.00008 2.85332 R7 2.86183 0.00001 -0.00004 0.00002 -0.00002 2.86181 R8 2.09453 0.00001 0.00003 0.00002 0.00005 2.09459 R9 2.72910 -0.00001 0.00001 -0.00006 -0.00005 2.72904 R10 2.88496 0.00001 0.00000 0.00001 0.00001 2.88498 R11 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R12 3.21649 -0.00002 0.00000 0.00003 0.00003 3.21652 R13 2.75124 0.00001 0.00005 0.00000 0.00004 2.75128 R14 2.51963 0.00000 -0.00003 0.00000 -0.00003 2.51960 R15 2.80502 0.00000 0.00006 0.00000 0.00006 2.80507 R16 2.04474 0.00001 0.00003 0.00000 0.00003 2.04476 R17 2.04286 0.00001 0.00004 0.00000 0.00004 2.04290 R18 2.52333 0.00001 -0.00002 0.00001 -0.00001 2.52332 R19 2.04067 0.00001 0.00005 -0.00001 0.00005 2.04072 R20 2.04217 0.00001 0.00003 0.00000 0.00003 2.04220 A1 2.02639 0.00000 0.00001 0.00000 0.00001 2.02640 A2 2.07140 -0.00001 -0.00001 -0.00008 -0.00009 2.07131 A3 2.18538 0.00002 0.00000 0.00008 0.00008 2.18546 A4 1.98925 0.00001 0.00005 0.00000 0.00005 1.98930 A5 1.82994 -0.00001 -0.00010 -0.00010 -0.00020 1.82974 A6 1.92245 0.00000 0.00004 0.00000 0.00005 1.92250 A7 1.92103 0.00000 -0.00015 0.00001 -0.00014 1.92090 A8 1.97239 0.00000 0.00013 0.00002 0.00015 1.97254 A9 1.81524 0.00001 -0.00001 0.00007 0.00006 1.81530 A10 2.00215 0.00000 0.00004 -0.00001 0.00003 2.00218 A11 1.86353 0.00000 0.00017 0.00007 0.00024 1.86377 A12 1.89838 -0.00001 -0.00005 -0.00012 -0.00017 1.89821 A13 1.80338 0.00000 -0.00017 0.00006 -0.00011 1.80327 A14 1.99545 0.00000 0.00004 -0.00004 0.00000 1.99545 A15 1.89125 0.00001 -0.00002 0.00006 0.00004 1.89129 A16 2.00665 0.00000 0.00001 0.00002 0.00002 2.00668 A17 2.19869 0.00001 -0.00001 0.00006 0.00005 2.19874 A18 2.07753 -0.00001 0.00000 -0.00007 -0.00007 2.07746 A19 1.69163 0.00001 0.00002 0.00003 0.00005 1.69168 A20 1.86832 0.00001 0.00010 0.00009 0.00018 1.86850 A21 1.94306 -0.00003 -0.00032 -0.00022 -0.00054 1.94252 A22 2.03449 0.00000 -0.00003 -0.00001 -0.00004 2.03445 A23 2.13024 0.00000 0.00008 -0.00001 0.00007 2.13030 A24 1.96115 -0.00001 -0.00002 -0.00002 -0.00004 1.96111 A25 2.19179 0.00001 -0.00006 0.00003 -0.00002 2.19177 A26 2.15350 0.00000 0.00002 0.00001 0.00004 2.15354 A27 2.15651 0.00000 0.00000 0.00001 0.00001 2.15652 A28 1.97311 0.00000 -0.00002 -0.00003 -0.00005 1.97306 A29 1.96091 0.00001 0.00001 0.00004 0.00005 1.96096 A30 2.13984 0.00000 0.00001 0.00000 0.00001 2.13985 A31 2.18238 -0.00001 -0.00002 -0.00004 -0.00006 2.18232 A32 2.15735 0.00000 0.00000 0.00001 0.00001 2.15736 A33 2.15406 0.00000 0.00003 0.00000 0.00003 2.15410 A34 1.97163 0.00000 -0.00003 -0.00002 -0.00004 1.97159 D1 -3.12357 0.00000 -0.00029 0.00006 -0.00024 -3.12381 D2 1.05783 0.00000 -0.00008 0.00012 0.00004 1.05787 D3 -0.88549 0.00000 -0.00004 0.00009 0.00005 -0.88544 D4 0.01162 0.00000 -0.00043 0.00017 -0.00026 0.01136 D5 -2.09016 0.00000 -0.00022 0.00023 0.00001 -2.09015 D6 2.24970 0.00000 -0.00018 0.00020 0.00002 2.24972 D7 -0.03646 -0.00001 0.00014 -0.00010 0.00004 -0.03642 D8 3.13248 0.00000 0.00025 -0.00010 0.00014 3.13263 D9 3.11200 -0.00001 0.00029 -0.00022 0.00007 3.11207 D10 -0.00224 0.00000 0.00040 -0.00023 0.00017 -0.00207 D11 -0.93704 -0.00001 -0.00027 -0.00020 -0.00046 -0.93750 D12 -2.94180 0.00001 0.00005 0.00000 0.00005 -2.94175 D13 -3.08350 -0.00001 -0.00019 -0.00014 -0.00033 -3.08383 D14 1.19493 0.00001 0.00013 0.00006 0.00018 1.19511 D15 1.08201 -0.00001 -0.00026 -0.00021 -0.00047 1.08154 D16 -0.92275 0.00001 0.00006 -0.00001 0.00005 -0.92270 D17 0.87371 0.00000 -0.00027 -0.00016 -0.00043 0.87328 D18 -2.27876 0.00000 -0.00031 -0.00013 -0.00044 -2.27919 D19 3.12100 0.00001 -0.00005 -0.00014 -0.00020 3.12080 D20 -0.03147 0.00000 -0.00009 -0.00011 -0.00020 -0.03167 D21 -1.07915 0.00001 -0.00017 -0.00008 -0.00025 -1.07940 D22 2.05157 0.00001 -0.00021 -0.00005 -0.00026 2.05131 D23 -3.09577 0.00000 0.00001 -0.00001 0.00000 -3.09577 D24 0.02051 -0.00001 -0.00009 0.00000 -0.00009 0.02042 D25 -1.10939 0.00000 -0.00007 0.00011 0.00003 -1.10935 D26 2.00689 -0.00001 -0.00018 0.00012 -0.00006 2.00683 D27 0.92806 0.00001 -0.00003 0.00015 0.00012 0.92818 D28 -2.23885 0.00000 -0.00013 0.00016 0.00003 -2.23882 D29 1.04408 -0.00001 -0.00038 -0.00025 -0.00064 1.04345 D30 -3.12128 -0.00001 -0.00035 -0.00020 -0.00055 -3.12183 D31 -0.99809 -0.00001 -0.00041 -0.00018 -0.00059 -0.99868 D32 2.26587 0.00000 -0.00033 -0.00019 -0.00052 2.26535 D33 -0.87895 -0.00001 -0.00027 -0.00022 -0.00048 -0.87944 D34 0.00281 0.00000 -0.00036 -0.00005 -0.00041 0.00240 D35 3.14117 0.00000 -0.00030 -0.00007 -0.00037 3.14079 D36 -1.99769 0.00000 -0.00016 -0.00014 -0.00030 -1.99799 D37 1.14067 0.00000 -0.00010 -0.00017 -0.00026 1.14041 D38 -0.06373 0.00001 0.00049 0.00027 0.00076 -0.06298 D39 1.88009 0.00002 0.00051 0.00032 0.00083 1.88092 D40 3.13622 -0.00001 0.00030 -0.00023 0.00007 3.13629 D41 0.00786 0.00000 0.00021 0.00004 0.00026 0.00812 D42 -0.00170 0.00000 0.00023 -0.00020 0.00003 -0.00167 D43 -3.13006 0.00000 0.00015 0.00007 0.00022 -3.12984 D44 0.00099 0.00001 0.00038 0.00024 0.00062 0.00161 D45 -3.12941 0.00001 0.00042 0.00021 0.00063 -3.12879 D46 3.13922 0.00000 0.00044 0.00021 0.00065 3.13987 D47 0.00882 0.00000 0.00048 0.00018 0.00066 0.00948 D48 0.00247 0.00000 -0.00016 0.00014 -0.00002 0.00245 D49 -3.12003 0.00000 -0.00013 -0.00003 -0.00016 -3.12018 D50 3.13178 0.00000 -0.00021 0.00018 -0.00003 3.13175 D51 0.00928 0.00000 -0.00017 0.00000 -0.00017 0.00912 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001491 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-5.406432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,5) 1.083 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,9) 1.8791 -DE/DX = 0.0 ! ! R6 R(2,16) 1.51 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,10) 1.4442 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5267 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0795 -DE/DX = 0.0 ! ! R12 R(9,10) 1.7021 -DE/DX = 0.0 ! ! R13 R(9,11) 1.4559 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3333 -DE/DX = 0.0 ! ! R15 R(12,16) 1.4844 -DE/DX = 0.0 ! ! R16 R(13,14) 1.082 -DE/DX = 0.0 ! ! R17 R(13,15) 1.081 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3353 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0799 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1035 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6826 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2128 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.9753 -DE/DX = 0.0 ! ! A5 A(1,2,9) 104.8478 -DE/DX = 0.0 ! ! A6 A(1,2,16) 110.1482 -DE/DX = 0.0 ! ! A7 A(8,2,9) 110.0671 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.0098 -DE/DX = 0.0 ! ! A9 A(9,2,16) 104.0058 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.7147 -DE/DX = 0.0 ! ! A11 A(4,3,10) 106.7722 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.7694 -DE/DX = 0.0 ! ! A13 A(7,3,10) 103.3259 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.3306 -DE/DX = 0.0 ! ! A15 A(10,3,12) 108.3609 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9728 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.9757 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.0335 -DE/DX = 0.0 ! ! A19 A(2,9,10) 96.9234 -DE/DX = 0.0 ! ! A20 A(2,9,11) 107.0466 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.3294 -DE/DX = 0.0 ! ! A22 A(3,10,9) 116.5675 -DE/DX = 0.0 ! ! A23 A(3,12,13) 122.0536 -DE/DX = 0.0 ! ! A24 A(3,12,16) 112.3657 -DE/DX = 0.0 ! ! A25 A(13,12,16) 125.5804 -DE/DX = 0.0 ! ! A26 A(12,13,14) 123.3866 -DE/DX = 0.0 ! ! A27 A(12,13,15) 123.5589 -DE/DX = 0.0 ! ! A28 A(14,13,15) 113.0507 -DE/DX = 0.0 ! ! A29 A(2,16,12) 112.3517 -DE/DX = 0.0 ! ! A30 A(2,16,17) 122.6038 -DE/DX = 0.0 ! ! A31 A(12,16,17) 125.0413 -DE/DX = 0.0 ! ! A32 A(16,17,18) 123.6073 -DE/DX = 0.0 ! ! A33 A(16,17,19) 123.4188 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9661 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.9673 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 60.6092 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) -50.735 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 0.666 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -119.7575 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) 128.8984 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -2.0891 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.4781 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 178.3046 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.1282 -DE/DX = 0.0 ! ! D11 D(1,2,9,10) -53.6884 -DE/DX = 0.0 ! ! D12 D(1,2,9,11) -168.5527 -DE/DX = 0.0 ! ! D13 D(8,2,9,10) -176.6716 -DE/DX = 0.0 ! ! D14 D(8,2,9,11) 68.4642 -DE/DX = 0.0 ! ! D15 D(16,2,9,10) 61.9947 -DE/DX = 0.0 ! ! D16 D(16,2,9,11) -52.8695 -DE/DX = 0.0 ! ! D17 D(1,2,16,12) 50.0599 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -130.5632 -DE/DX = 0.0 ! ! D19 D(8,2,16,12) 178.8199 -DE/DX = 0.0 ! ! D20 D(8,2,16,17) -1.8032 -DE/DX = 0.0 ! ! D21 D(9,2,16,12) -61.8309 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) 117.5461 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -177.3743 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) 1.1752 -DE/DX = 0.0 ! ! D25 D(10,3,4,1) -63.5632 -DE/DX = 0.0 ! ! D26 D(10,3,4,6) 114.9862 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) 53.1738 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) -128.2767 -DE/DX = 0.0 ! ! D29 D(4,3,10,9) 59.8215 -DE/DX = 0.0 ! ! D30 D(7,3,10,9) -178.8363 -DE/DX = 0.0 ! ! D31 D(12,3,10,9) -57.1863 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 129.8247 -DE/DX = 0.0 ! ! D33 D(4,3,12,16) -50.3603 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) 0.1608 -DE/DX = 0.0 ! ! D35 D(7,3,12,16) 179.9757 -DE/DX = 0.0 ! ! D36 D(10,3,12,13) -114.4592 -DE/DX = 0.0 ! ! D37 D(10,3,12,16) 65.3558 -DE/DX = 0.0 ! ! D38 D(2,9,10,3) -3.6517 -DE/DX = 0.0 ! ! D39 D(11,9,10,3) 107.7209 -DE/DX = 0.0 ! ! D40 D(3,12,13,14) 179.6923 -DE/DX = 0.0 ! ! D41 D(3,12,13,15) 0.4505 -DE/DX = 0.0 ! ! D42 D(16,12,13,14) -0.0973 -DE/DX = 0.0 ! ! D43 D(16,12,13,15) -179.3391 -DE/DX = 0.0 ! ! D44 D(3,12,16,2) 0.0568 -DE/DX = 0.0 ! ! D45 D(3,12,16,17) -179.3021 -DE/DX = 0.0 ! ! D46 D(13,12,16,2) 179.864 -DE/DX = 0.0 ! ! D47 D(13,12,16,17) 0.5051 -DE/DX = 0.0 ! ! D48 D(2,16,17,18) 0.1417 -DE/DX = 0.0 ! ! D49 D(2,16,17,19) -178.7643 -DE/DX = 0.0 ! ! D50 D(12,16,17,18) 179.4379 -DE/DX = 0.0 ! ! D51 D(12,16,17,19) 0.5318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247368 0.576023 -0.110437 2 6 0 0.233024 0.411942 -0.210559 3 6 0 -0.628943 2.906057 -0.151007 4 6 0 -1.702689 1.839122 -0.104376 5 1 0 -1.866140 -0.311140 -0.055191 6 1 0 -2.737793 2.139776 -0.046140 7 1 0 -1.007122 3.946661 -0.099750 8 1 0 0.567598 -0.640503 -0.230714 9 16 0 0.917376 1.277047 1.310768 10 8 0 0.144014 2.772690 1.061591 11 8 0 2.357319 1.388332 1.126920 12 6 0 0.288512 2.628055 -1.339145 13 6 0 0.600181 3.571358 -2.228421 14 1 0 1.251567 3.399519 -3.075151 15 1 0 0.238611 4.588577 -2.172116 16 6 0 0.769421 1.224007 -1.365023 17 6 0 1.593025 0.712500 -2.283189 18 1 0 1.935501 -0.311596 -2.274712 19 1 0 1.999942 1.286420 -3.103483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492819 0.000000 3 C 2.411048 2.639535 0.000000 4 C 1.342673 2.407302 1.514416 0.000000 5 H 1.083047 2.225642 3.448216 2.157026 0.000000 6 H 2.161209 3.440669 2.246204 1.079456 2.601318 7 H 3.379206 3.747597 1.108379 2.219359 4.343820 8 H 2.188266 1.104530 3.743816 3.364329 2.462189 9 S 2.682793 1.879143 2.679845 3.030397 3.483698 10 O 2.852181 2.683173 1.444176 2.375150 3.846808 11 O 3.896751 2.693476 3.585297 4.266494 4.703531 12 C 2.842444 2.487557 1.526657 2.472236 3.863927 13 C 4.107472 3.766760 2.503801 3.579863 5.087186 14 H 4.796492 4.262503 3.511473 4.470791 5.710451 15 H 4.749657 4.614327 2.769188 3.950152 5.737472 16 C 2.461972 1.509953 2.501709 2.842345 3.319415 17 C 3.578731 2.497145 3.780878 4.108313 4.240005 18 H 3.950014 2.771762 4.630312 4.751039 4.402130 19 H 4.473032 3.500817 4.272163 4.796832 5.175990 6 7 8 9 10 6 H 0.000000 7 H 2.502585 0.000000 8 H 4.323151 4.851698 0.000000 9 S 3.993216 3.580517 2.485058 0.000000 10 O 3.151581 2.012967 3.674148 1.702095 0.000000 11 O 5.282132 4.401049 3.026953 1.455892 2.611405 12 C 3.326981 2.225644 3.462655 3.040187 2.409426 13 C 4.237198 2.693607 4.661724 4.229698 3.416158 14 H 5.164965 3.775455 4.988027 4.883939 4.328074 15 H 4.401747 2.501721 5.587536 4.853601 3.709886 16 C 3.857284 3.488534 2.191754 2.680403 2.945845 17 C 5.079124 4.689133 2.663601 3.700236 4.187071 18 H 5.728476 5.614468 2.481383 4.051670 4.883970 19 H 5.702780 5.014153 3.743987 4.545069 4.795967 11 12 13 14 15 11 O 0.000000 12 C 3.449399 0.000000 13 C 4.371665 1.333331 0.000000 14 H 4.788002 2.129871 1.082028 0.000000 15 H 5.061040 2.130722 1.081036 1.804277 0.000000 16 C 2.959426 1.484350 2.506822 2.808889 3.500499 17 C 3.559457 2.502464 3.026848 2.822032 4.107402 18 H 3.826066 3.497057 4.106404 3.857569 5.186681 19 H 4.246694 2.800333 2.818866 2.241887 3.856680 16 17 18 19 16 C 0.000000 17 C 1.335287 0.000000 18 H 2.131983 1.079877 0.000000 19 H 2.130803 1.080670 1.801296 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 -0.350701 -0.986152 1.704225 2 6 0 -0.458247 0.401436 1.164278 3 6 0 0.458407 -1.404897 -0.528072 4 6 0 0.137720 -1.911343 0.862657 5 1 0 -0.658967 -1.171780 2.725746 6 1 0 0.290147 -2.955984 1.087865 7 1 0 0.818093 -2.181358 -1.232514 8 1 0 -0.846874 1.136927 1.890921 9 16 0 -1.629306 0.259528 -0.298481 10 8 0 -0.790243 -0.976694 -1.113869 11 8 0 -1.556978 1.518094 -1.026768 12 6 0 1.375406 -0.190132 -0.409159 13 6 0 2.508257 -0.087901 -1.104836 14 1 0 3.171363 0.764736 -1.040914 15 1 0 2.853319 -0.841371 -1.798993 16 6 0 0.852690 0.821036 0.543523 17 6 0 1.444547 1.983436 0.829044 18 1 0 1.038661 2.706883 1.520431 19 1 0 2.372446 2.305406 0.378283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568145 1.1203851 0.9694711 ********************************************************************** 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 -- -1.17309 -1.11264 -1.03891 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79887 -0.78176 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63742 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54777 -0.52784 -0.51911 -0.50481 -0.49431 Alpha occ. eigenvalues -- -0.47267 -0.46705 -0.45290 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39725 -0.38787 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01789 0.03447 0.04165 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18334 0.18882 0.20158 Alpha virt. eigenvalues -- 0.20266 0.20386 0.20429 0.20697 0.20984 Alpha virt. eigenvalues -- 0.21186 0.21349 0.22116 0.22385 0.22822 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26768 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11264 -1.03891 -1.01203 -0.98347 1 1 C 1S 0.19195 -0.24196 -0.09632 0.42532 -0.11826 2 1PX 0.01447 -0.03866 -0.01892 0.01318 -0.04360 3 1PY 0.03311 0.01110 -0.05245 -0.00767 0.12822 4 1PZ -0.08722 0.08992 0.00061 -0.06072 0.04414 5 2 C 1S 0.28088 -0.14217 -0.20757 0.26631 0.19879 6 1PX 0.00428 -0.07509 -0.09096 -0.02395 0.04856 7 1PY -0.04007 0.08378 -0.03689 -0.11077 0.09279 8 1PZ -0.09243 -0.01365 -0.00237 0.05632 -0.02586 9 3 C 1S 0.22340 -0.33407 0.13885 -0.14192 -0.26730 10 1PX -0.06387 0.04647 -0.18648 -0.03326 -0.13108 11 1PY 0.07651 -0.04940 -0.00380 -0.08531 0.04360 12 1PZ 0.03636 -0.04560 -0.08117 0.13521 -0.07857 13 4 C 1S 0.17478 -0.27804 0.00491 0.27673 -0.30051 14 1PX -0.01771 0.01204 -0.01516 -0.06686 -0.02349 15 1PY 0.08759 -0.09799 -0.02358 0.08493 -0.02183 16 1PZ -0.02624 0.03714 -0.06062 0.12408 0.02405 17 5 H 1S 0.04958 -0.06934 -0.03823 0.16654 -0.03884 18 6 H 1S 0.04184 -0.08236 0.00583 0.09552 -0.12749 19 7 H 1S 0.05775 -0.11221 0.05478 -0.08317 -0.13202 20 8 H 1S 0.08801 -0.03196 -0.09523 0.10516 0.10471 21 9 S 1S 0.52365 0.27524 0.06847 0.03630 0.07444 22 1PX 0.16446 -0.03636 0.04429 0.00553 0.08398 23 1PY 0.11609 0.25331 -0.13547 0.00448 -0.14272 24 1PZ -0.07534 -0.14122 -0.08498 0.10360 0.03359 25 1D 0 -0.00737 -0.00603 -0.00681 0.00883 0.00350 26 1D+1 0.00527 -0.00463 -0.01418 0.01370 -0.00082 27 1D-1 -0.03229 -0.04491 0.01442 -0.00072 0.03589 28 1D+2 -0.03514 -0.04621 -0.00457 0.00587 0.01428 29 1D-2 -0.01153 0.00759 -0.01862 0.00312 -0.01029 30 10 O 1S 0.30068 -0.21571 0.60734 -0.26011 0.34548 31 1PX 0.03898 -0.12732 0.06889 -0.07622 -0.07509 32 1PY 0.09019 0.06130 0.01335 -0.00364 0.07376 33 1PZ 0.11806 -0.08204 0.09929 -0.00176 0.02976 34 11 O 1S 0.39633 0.50354 -0.05997 -0.05317 -0.24209 35 1PX 0.01717 -0.01600 0.00394 0.00010 0.02217 36 1PY -0.20291 -0.19117 -0.00585 0.01457 0.03558 37 1PZ 0.11900 0.11174 -0.02585 0.01019 -0.02472 38 12 C 1S 0.17644 -0.24556 -0.24619 -0.37348 -0.20950 39 1PX -0.07432 0.05254 -0.06651 -0.10893 -0.06524 40 1PY -0.00747 0.03894 -0.10344 -0.02028 0.14308 41 1PZ 0.03175 -0.02204 -0.04876 0.09221 0.09319 42 13 C 1S 0.04778 -0.10519 -0.19769 -0.38446 -0.23505 43 1PX -0.03652 0.05628 0.05598 0.10645 0.06220 44 1PY -0.00324 0.01251 -0.02149 0.00550 0.05225 45 1PZ 0.01947 -0.03236 -0.05847 -0.06063 -0.01992 46 14 H 1S 0.01419 -0.03212 -0.08929 -0.14879 -0.06585 47 15 H 1S 0.01494 -0.03801 -0.05861 -0.14601 -0.11130 48 16 C 1S 0.20705 -0.17602 -0.39840 -0.10717 0.30627 49 1PX -0.06403 -0.00077 -0.04210 -0.13479 -0.01773 50 1PY -0.05377 0.06567 -0.04446 -0.02510 0.15533 51 1PZ -0.01209 0.01202 -0.01096 0.10161 0.08509 52 17 C 1S 0.06490 -0.06306 -0.30879 -0.12923 0.35014 53 1PX -0.02939 0.01299 0.04965 -0.01612 -0.06927 54 1PY -0.04173 0.04179 0.11159 0.04094 -0.07953 55 1PZ -0.00974 0.00963 0.02899 0.04087 -0.00383 56 18 H 1S 0.02277 -0.01771 -0.11016 -0.03080 0.14827 57 19 H 1S 0.01769 -0.02296 -0.11715 -0.07400 0.11965 6 7 8 9 10 O O O O O Eigenvalues -- -0.90311 -0.86572 -0.79887 -0.78176 -0.71129 1 1 C 1S -0.12171 0.29844 -0.19081 -0.15819 -0.23645 2 1PX 0.06761 0.02305 0.07382 -0.05030 0.09729 3 1PY -0.14745 -0.21899 -0.18223 0.02653 -0.05530 4 1PZ -0.03704 0.03168 -0.12958 -0.05564 -0.15015 5 2 C 1S -0.25433 -0.25339 -0.26000 0.11387 0.14307 6 1PX 0.09737 -0.02563 0.00998 -0.20729 0.15384 7 1PY 0.07343 -0.09297 -0.00733 0.09525 0.20609 8 1PZ -0.00903 0.07611 -0.23580 -0.02931 -0.08234 9 3 C 1S 0.29078 -0.27963 -0.07813 0.18769 -0.12153 10 1PX -0.05524 -0.08623 0.09394 0.02389 -0.15197 11 1PY -0.10887 -0.05114 0.04009 -0.19320 -0.17694 12 1PZ 0.03277 0.04360 0.22742 0.01302 0.11052 13 4 C 1S 0.24483 0.25729 0.20450 0.09815 0.25371 14 1PX 0.04530 -0.09333 0.03755 0.03839 0.04291 15 1PY -0.05204 -0.00875 -0.04217 -0.10097 -0.18148 16 1PZ -0.10941 0.22484 -0.01623 -0.16441 -0.06093 17 5 H 1S -0.07002 0.17007 -0.15504 -0.09679 -0.21098 18 6 H 1S 0.13046 0.14166 0.11748 0.08667 0.22410 19 7 H 1S 0.14413 -0.12935 -0.11494 0.16644 -0.05011 20 8 H 1S -0.10485 -0.11192 -0.21350 0.12145 0.08064 21 9 S 1S -0.21768 -0.00712 0.33586 0.32374 -0.13894 22 1PX -0.08086 -0.04403 0.05999 0.02771 0.02146 23 1PY 0.12350 -0.07285 -0.15274 -0.02192 0.03159 24 1PZ -0.08714 -0.13916 -0.05458 0.14793 0.01514 25 1D 0 -0.01272 -0.00581 -0.00593 0.00959 -0.00410 26 1D+1 -0.00630 -0.02018 -0.01357 0.01446 0.00830 27 1D-1 -0.03081 0.00423 0.03082 0.01175 0.00710 28 1D+2 -0.01375 -0.01995 0.00457 0.00802 -0.00040 29 1D-2 0.01015 -0.01282 -0.01621 0.00276 0.00905 30 10 O 1S -0.03096 0.24658 -0.15882 -0.17762 0.10961 31 1PX 0.16320 -0.16520 -0.24909 -0.01010 -0.05317 32 1PY -0.14735 0.05526 0.23789 -0.00782 -0.10416 33 1PZ -0.00913 -0.02204 0.10378 0.08504 -0.01864 34 11 O 1S 0.26602 0.06979 -0.32396 -0.28623 0.10060 35 1PX -0.01779 -0.01653 0.01939 0.00480 0.01581 36 1PY 0.00709 -0.02066 -0.10725 -0.07460 0.07158 37 1PZ -0.00613 -0.03374 0.01858 0.08741 -0.01628 38 12 C 1S -0.13212 -0.09597 0.13899 -0.23069 -0.18989 39 1PX -0.15585 0.21685 -0.08139 0.10641 0.08212 40 1PY -0.04153 0.10668 0.06993 -0.15816 0.15125 41 1PZ 0.09479 -0.06625 0.12697 -0.15702 0.06392 42 13 C 1S -0.34271 0.26861 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0.06492 26 1D+1 0.05156 27 1D-1 0.07002 28 1D+2 0.08335 29 1D-2 0.09417 30 10 O 1S 1.88042 31 1PX 1.42554 32 1PY 1.61676 33 1PZ 1.64968 34 11 O 1S 1.88301 35 1PX 1.73954 36 1PY 1.41126 37 1PZ 1.61896 38 12 C 1S 1.10901 39 1PX 0.97878 40 1PY 0.97782 41 1PZ 0.98165 42 13 C 1S 1.12114 43 1PX 1.03335 44 1PY 1.12295 45 1PZ 1.03421 46 14 H 1S 0.83930 47 15 H 1S 0.84309 48 16 C 1S 1.08587 49 1PX 0.92588 50 1PY 0.95255 51 1PZ 0.94794 52 17 C 1S 1.12037 53 1PX 1.10697 54 1PY 1.04196 55 1PZ 1.09083 56 18 H 1S 0.83918 57 19 H 1S 0.83723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095662 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414646 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843447 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250127 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835816 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 H 0.851095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821078 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.822535 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.652776 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047250 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311650 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839298 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843089 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.912240 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360136 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839184 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837233 Mulliken charges: 1 1 C -0.095662 2 C -0.414646 3 C 0.156553 4 C -0.250127 5 H 0.149660 6 H 0.164184 7 H 0.148905 8 H 0.178922 9 S 1.177465 10 O -0.572397 11 O -0.652776 12 C -0.047250 13 C -0.311650 14 H 0.160702 15 H 0.156911 16 C 0.087760 17 C -0.360136 18 H 0.160816 19 H 0.162767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053997 2 C -0.235724 3 C 0.305458 4 C -0.085943 9 S 1.177465 10 O -0.572397 11 O -0.652776 12 C -0.047250 13 C 0.005963 16 C 0.087760 17 C -0.036552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7538 Y= -1.5140 Z= 3.4996 Tot= 3.8868 N-N= 3.528323769879D+02 E-N=-6.337369219484D+02 KE=-3.453682526421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173093 -0.998847 2 O -1.112645 -0.981478 3 O -1.038908 -0.956362 4 O -1.012028 -1.000978 5 O -0.983473 -0.946015 6 O -0.903113 -0.878586 7 O -0.865724 -0.847381 8 O -0.798875 -0.728303 9 O -0.781759 -0.749449 10 O -0.711294 -0.715794 11 O -0.645864 -0.621757 12 O -0.637424 -0.550961 13 O -0.613038 -0.595422 14 O -0.597676 -0.544856 15 O -0.556908 -0.514858 16 O -0.547774 -0.455838 17 O -0.527838 -0.491486 18 O -0.519106 -0.510248 19 O -0.504806 -0.471493 20 O -0.494313 -0.421253 21 O -0.472666 -0.400682 22 O -0.467046 -0.398109 23 O -0.452903 -0.421707 24 O -0.433318 -0.421715 25 O -0.409202 -0.345594 26 O -0.397246 -0.289697 27 O -0.387866 -0.366419 28 O -0.360101 -0.364171 29 O -0.321857 -0.278956 30 V -0.008852 -0.212823 31 V -0.001717 -0.250402 32 V 0.017895 -0.190048 33 V 0.034466 -0.194868 34 V 0.041647 -0.142675 35 V 0.063334 -0.236700 36 V 0.113763 -0.216496 37 V 0.116540 -0.147314 38 V 0.126979 -0.229998 39 V 0.135482 -0.201801 40 V 0.136044 -0.215836 41 V 0.148341 -0.241070 42 V 0.183343 -0.238017 43 V 0.188815 -0.256895 44 V 0.201575 -0.213178 45 V 0.202663 -0.185890 46 V 0.203857 -0.173846 47 V 0.204295 -0.194584 48 V 0.206973 -0.168709 49 V 0.209838 -0.164715 50 V 0.211858 -0.214677 51 V 0.213491 -0.223671 52 V 0.221160 -0.246311 53 V 0.223846 -0.241881 54 V 0.228219 -0.129154 55 V 0.232271 -0.122851 56 V 0.235161 -0.246335 57 V 0.267684 -0.036083 Total kinetic energy from orbitals=-3.453682526421D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.2473683222,0.576023177 8,-0.1104369723|C,0.2330243523,0.4119422681,-0.2105588166|C,-0.6289434 514,2.9060572708,-0.1510072821|C,-1.7026888113,1.839121895,-0.10437605 63|H,-1.86614046,-0.3111402392,-0.055190967|H,-2.7377934598,2.13977635 07,-0.0461401599|H,-1.0071223126,3.9466612262,-0.0997496661|H,0.567598 4941,-0.6405032041,-0.2307143969|S,0.917376455,1.2770467207,1.31076847 05|O,0.1440142755,2.7726898067,1.0615906374|O,2.35731945,1.388332061,1 .1269196748|C,0.2885116513,2.6280551134,-1.3391452145|C,0.6001808425,3 .5713580068,-2.2284214708|H,1.2515674925,3.3995186878,-3.0751513965|H, 0.2386108204,4.5885774102,-2.1721156625|C,0.7694208895,1.2240066921,-1 .3650226883|C,1.5930254615,0.7125002445,-2.2831888218|H,1.9355013265,- 0.3115960659,-2.2747116497|H,1.9999423162,1.2864196175,-3.1034825815|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323588|RMSD=5.816e-009|RMSF= 1.884e-005|Dipole=-1.2043667,-0.7981249,-0.5009353|PG=C01 [X(C8H8O2S1) ]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:08:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2473683222,0.5760231778,-0.1104369723 C,0,0.2330243523,0.4119422681,-0.2105588166 C,0,-0.6289434514,2.9060572708,-0.1510072821 C,0,-1.7026888113,1.839121895,-0.1043760563 H,0,-1.86614046,-0.3111402392,-0.055190967 H,0,-2.7377934598,2.1397763507,-0.0461401599 H,0,-1.0071223126,3.9466612262,-0.0997496661 H,0,0.5675984941,-0.6405032041,-0.2307143969 S,0,0.917376455,1.2770467207,1.3107684705 O,0,0.1440142755,2.7726898067,1.0615906374 O,0,2.35731945,1.388332061,1.1269196748 C,0,0.2885116513,2.6280551134,-1.3391452145 C,0,0.6001808425,3.5713580068,-2.2284214708 H,0,1.2515674925,3.3995186878,-3.0751513965 H,0,0.2386108204,4.5885774102,-2.1721156625 C,0,0.7694208895,1.2240066921,-1.3650226883 C,0,1.5930254615,0.7125002445,-2.2831888218 H,0,1.9355013265,-0.3115960659,-2.2747116497 H,0,1.9999423162,1.2864196175,-3.1034825815 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.8791 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.51 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.4442 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5267 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.7021 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.4559 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3333 calculate D2E/DX2 analytically ! ! R15 R(12,16) 1.4844 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.082 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.081 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3353 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0799 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1035 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6826 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2128 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.9753 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 104.8478 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 110.1482 calculate D2E/DX2 analytically ! ! A7 A(8,2,9) 110.0671 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.0098 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 104.0058 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.7147 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 106.7722 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.7694 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 103.3259 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.3306 calculate D2E/DX2 analytically ! ! A15 A(10,3,12) 108.3609 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9728 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.9757 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0335 calculate D2E/DX2 analytically ! ! A19 A(2,9,10) 96.9234 calculate D2E/DX2 analytically ! ! A20 A(2,9,11) 107.0466 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 111.3294 calculate D2E/DX2 analytically ! ! A22 A(3,10,9) 116.5675 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 122.0536 calculate D2E/DX2 analytically ! ! A24 A(3,12,16) 112.3657 calculate D2E/DX2 analytically ! ! A25 A(13,12,16) 125.5804 calculate D2E/DX2 analytically ! ! A26 A(12,13,14) 123.3866 calculate D2E/DX2 analytically ! ! A27 A(12,13,15) 123.5589 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 113.0507 calculate D2E/DX2 analytically ! ! A29 A(2,16,12) 112.3517 calculate D2E/DX2 analytically ! ! A30 A(2,16,17) 122.6038 calculate D2E/DX2 analytically ! ! A31 A(12,16,17) 125.0413 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 123.6073 calculate D2E/DX2 analytically ! ! A33 A(16,17,19) 123.4188 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9661 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -178.9673 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 60.6092 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) -50.735 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 0.666 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -119.7575 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) 128.8984 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -2.0891 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.4781 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 178.3046 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.1282 calculate D2E/DX2 analytically ! ! D11 D(1,2,9,10) -53.6884 calculate D2E/DX2 analytically ! ! D12 D(1,2,9,11) -168.5527 calculate D2E/DX2 analytically ! ! D13 D(8,2,9,10) -176.6716 calculate D2E/DX2 analytically ! ! D14 D(8,2,9,11) 68.4642 calculate D2E/DX2 analytically ! ! D15 D(16,2,9,10) 61.9947 calculate D2E/DX2 analytically ! ! D16 D(16,2,9,11) -52.8695 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,12) 50.0599 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -130.5632 calculate D2E/DX2 analytically ! ! D19 D(8,2,16,12) 178.8199 calculate D2E/DX2 analytically ! ! D20 D(8,2,16,17) -1.8032 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,12) -61.8309 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) 117.5461 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -177.3743 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) 1.1752 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -63.5632 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,6) 114.9862 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) 53.1738 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) -128.2767 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,9) 59.8215 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,9) -178.8363 calculate D2E/DX2 analytically ! ! D31 D(12,3,10,9) -57.1863 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 129.8247 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,16) -50.3603 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) 0.1608 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,16) 179.9757 calculate D2E/DX2 analytically ! ! D36 D(10,3,12,13) -114.4592 calculate D2E/DX2 analytically ! ! D37 D(10,3,12,16) 65.3558 calculate D2E/DX2 analytically ! ! D38 D(2,9,10,3) -3.6517 calculate D2E/DX2 analytically ! ! D39 D(11,9,10,3) 107.7209 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,14) 179.6923 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,15) 0.4505 calculate D2E/DX2 analytically ! ! D42 D(16,12,13,14) -0.0973 calculate D2E/DX2 analytically ! ! D43 D(16,12,13,15) -179.3391 calculate D2E/DX2 analytically ! ! D44 D(3,12,16,2) 0.0568 calculate D2E/DX2 analytically ! ! D45 D(3,12,16,17) -179.3021 calculate D2E/DX2 analytically ! ! D46 D(13,12,16,2) 179.864 calculate D2E/DX2 analytically ! ! D47 D(13,12,16,17) 0.5051 calculate D2E/DX2 analytically ! ! D48 D(2,16,17,18) 0.1417 calculate D2E/DX2 analytically ! ! D49 D(2,16,17,19) -178.7643 calculate D2E/DX2 analytically ! ! D50 D(12,16,17,18) 179.4379 calculate D2E/DX2 analytically ! ! D51 D(12,16,17,19) 0.5318 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 -1.247368 0.576023 -0.110437 2 6 0 0.233024 0.411942 -0.210559 3 6 0 -0.628943 2.906057 -0.151007 4 6 0 -1.702689 1.839122 -0.104376 5 1 0 -1.866140 -0.311140 -0.055191 6 1 0 -2.737793 2.139776 -0.046140 7 1 0 -1.007122 3.946661 -0.099750 8 1 0 0.567598 -0.640503 -0.230714 9 16 0 0.917376 1.277047 1.310768 10 8 0 0.144014 2.772690 1.061591 11 8 0 2.357319 1.388332 1.126920 12 6 0 0.288512 2.628055 -1.339145 13 6 0 0.600181 3.571358 -2.228421 14 1 0 1.251567 3.399519 -3.075151 15 1 0 0.238611 4.588577 -2.172116 16 6 0 0.769421 1.224007 -1.365023 17 6 0 1.593025 0.712500 -2.283189 18 1 0 1.935501 -0.311596 -2.274712 19 1 0 1.999942 1.286420 -3.103483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492819 0.000000 3 C 2.411048 2.639535 0.000000 4 C 1.342673 2.407302 1.514416 0.000000 5 H 1.083047 2.225642 3.448216 2.157026 0.000000 6 H 2.161209 3.440669 2.246204 1.079456 2.601318 7 H 3.379206 3.747597 1.108379 2.219359 4.343820 8 H 2.188266 1.104530 3.743816 3.364329 2.462189 9 S 2.682793 1.879143 2.679845 3.030397 3.483698 10 O 2.852181 2.683173 1.444176 2.375150 3.846808 11 O 3.896751 2.693476 3.585297 4.266494 4.703531 12 C 2.842444 2.487557 1.526657 2.472236 3.863927 13 C 4.107472 3.766760 2.503801 3.579863 5.087186 14 H 4.796492 4.262503 3.511473 4.470791 5.710451 15 H 4.749657 4.614327 2.769188 3.950152 5.737472 16 C 2.461972 1.509953 2.501709 2.842345 3.319415 17 C 3.578731 2.497145 3.780878 4.108313 4.240005 18 H 3.950014 2.771762 4.630312 4.751039 4.402130 19 H 4.473032 3.500817 4.272163 4.796832 5.175990 6 7 8 9 10 6 H 0.000000 7 H 2.502585 0.000000 8 H 4.323151 4.851698 0.000000 9 S 3.993216 3.580517 2.485058 0.000000 10 O 3.151581 2.012967 3.674148 1.702095 0.000000 11 O 5.282132 4.401049 3.026953 1.455892 2.611405 12 C 3.326981 2.225644 3.462655 3.040187 2.409426 13 C 4.237198 2.693607 4.661724 4.229698 3.416158 14 H 5.164965 3.775455 4.988027 4.883939 4.328074 15 H 4.401747 2.501721 5.587536 4.853601 3.709886 16 C 3.857284 3.488534 2.191754 2.680403 2.945845 17 C 5.079124 4.689133 2.663601 3.700236 4.187071 18 H 5.728476 5.614468 2.481383 4.051670 4.883970 19 H 5.702780 5.014153 3.743987 4.545069 4.795967 11 12 13 14 15 11 O 0.000000 12 C 3.449399 0.000000 13 C 4.371665 1.333331 0.000000 14 H 4.788002 2.129871 1.082028 0.000000 15 H 5.061040 2.130722 1.081036 1.804277 0.000000 16 C 2.959426 1.484350 2.506822 2.808889 3.500499 17 C 3.559457 2.502464 3.026848 2.822032 4.107402 18 H 3.826066 3.497057 4.106404 3.857569 5.186681 19 H 4.246694 2.800333 2.818866 2.241887 3.856680 16 17 18 19 16 C 0.000000 17 C 1.335287 0.000000 18 H 2.131983 1.079877 0.000000 19 H 2.130803 1.080670 1.801296 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 -0.350701 -0.986152 1.704225 2 6 0 -0.458247 0.401436 1.164278 3 6 0 0.458407 -1.404897 -0.528072 4 6 0 0.137720 -1.911343 0.862657 5 1 0 -0.658967 -1.171780 2.725746 6 1 0 0.290147 -2.955984 1.087865 7 1 0 0.818093 -2.181358 -1.232514 8 1 0 -0.846874 1.136927 1.890921 9 16 0 -1.629306 0.259528 -0.298481 10 8 0 -0.790243 -0.976694 -1.113869 11 8 0 -1.556978 1.518094 -1.026768 12 6 0 1.375406 -0.190132 -0.409159 13 6 0 2.508257 -0.087901 -1.104836 14 1 0 3.171363 0.764736 -1.040914 15 1 0 2.853319 -0.841371 -1.798993 16 6 0 0.852690 0.821036 0.543523 17 6 0 1.444547 1.983436 0.829044 18 1 0 1.038661 2.706883 1.520431 19 1 0 2.372446 2.305406 0.378283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3568145 1.1203851 0.9694711 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.662729759048 -1.863556836736 3.220518891770 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 -0.865962028986 0.758604514730 2.200166946717 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 0.866264480733 -2.654870997930 -0.997910791351 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 0.260253512930 -3.611915466202 1.630185848733 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 H5 Shell 5 S 6 bf 17 - 17 -1.245266859929 -2.214344227411 5.150913185275 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 H6 Shell 6 S 6 bf 18 - 18 0.548299183904 -5.585999732392 2.055766832627 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 H7 Shell 7 S 6 bf 19 - 19 1.545971014555 -4.122168664035 -2.329113684537 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 H8 Shell 8 S 6 bf 20 - 20 -1.600359112463 2.148481523458 3.573323012980 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 S9 Shell 9 SPD 6 bf 21 - 29 -3.078941637588 0.490436588651 -0.564047378481 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 O10 Shell 10 SP 6 bf 30 - 33 -1.493342988867 -1.845683745309 -2.104906472833 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 O11 Shell 11 SP 6 bf 34 - 37 -2.942262555997 2.868781360467 -1.940309612694 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 C12 Shell 12 SP 6 bf 38 - 41 2.599140888018 -0.359297898838 -0.773197989633 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 C13 Shell 13 SP 6 bf 42 - 45 4.739919154639 -0.166108436719 -2.087838345052 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 H14 Shell 14 S 6 bf 46 - 46 5.993007727085 1.445141497737 -1.967043304308 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 H15 Shell 15 S 6 bf 47 - 47 5.391991741417 -1.589961637977 -3.399603347715 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 C16 Shell 16 SP 6 bf 48 - 51 1.611349845252 1.551532551268 1.027109287459 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 C17 Shell 17 SP 6 bf 52 - 55 2.729798591621 3.748151140107 1.566665240450 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 1.962784708712 5.115266933582 2.873197763470 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 4.483274046070 4.356586549275 0.714851747555 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 352.8323769879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise3\altright\altright_product_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587910461E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.91D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.53D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.81D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11264 -1.03891 -1.01203 -0.98347 Alpha occ. eigenvalues -- -0.90311 -0.86572 -0.79887 -0.78176 -0.71129 Alpha occ. eigenvalues -- -0.64586 -0.63742 -0.61304 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54777 -0.52784 -0.51911 -0.50481 -0.49431 Alpha occ. eigenvalues -- -0.47267 -0.46705 -0.45290 -0.43332 -0.40920 Alpha occ. eigenvalues -- -0.39725 -0.38787 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01789 0.03447 0.04165 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11654 0.12698 0.13548 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18334 0.18882 0.20158 Alpha virt. eigenvalues -- 0.20266 0.20386 0.20429 0.20697 0.20984 Alpha virt. eigenvalues -- 0.21186 0.21349 0.22116 0.22385 0.22822 Alpha virt. eigenvalues -- 0.23227 0.23516 0.26768 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11264 -1.03891 -1.01203 -0.98347 1 1 C 1S 0.19195 -0.24196 -0.09632 0.42532 -0.11826 2 1PX 0.01447 -0.03866 -0.01892 0.01318 -0.04360 3 1PY 0.03311 0.01110 -0.05245 -0.00767 0.12822 4 1PZ -0.08722 0.08992 0.00061 -0.06072 0.04414 5 2 C 1S 0.28088 -0.14217 -0.20757 0.26631 0.19879 6 1PX 0.00428 -0.07509 -0.09096 -0.02395 0.04856 7 1PY -0.04007 0.08378 -0.03689 -0.11077 0.09279 8 1PZ -0.09243 -0.01365 -0.00237 0.05632 -0.02586 9 3 C 1S 0.22340 -0.33407 0.13885 -0.14192 -0.26730 10 1PX -0.06387 0.04647 -0.18648 -0.03326 -0.13108 11 1PY 0.07651 -0.04940 -0.00380 -0.08531 0.04360 12 1PZ 0.03636 -0.04560 -0.08117 0.13521 -0.07857 13 4 C 1S 0.17478 -0.27804 0.00491 0.27673 -0.30051 14 1PX -0.01771 0.01204 -0.01516 -0.06686 -0.02349 15 1PY 0.08759 -0.09799 -0.02358 0.08493 -0.02183 16 1PZ -0.02624 0.03714 -0.06062 0.12408 0.02405 17 5 H 1S 0.04958 -0.06934 -0.03823 0.16654 -0.03884 18 6 H 1S 0.04184 -0.08236 0.00583 0.09552 -0.12749 19 7 H 1S 0.05775 -0.11221 0.05478 -0.08317 -0.13202 20 8 H 1S 0.08801 -0.03196 -0.09523 0.10516 0.10471 21 9 S 1S 0.52365 0.27524 0.06847 0.03630 0.07444 22 1PX 0.16446 -0.03636 0.04429 0.00553 0.08398 23 1PY 0.11609 0.25331 -0.13547 0.00448 -0.14272 24 1PZ -0.07534 -0.14122 -0.08498 0.10360 0.03359 25 1D 0 -0.00737 -0.00603 -0.00681 0.00883 0.00350 26 1D+1 0.00527 -0.00463 -0.01418 0.01370 -0.00082 27 1D-1 -0.03229 -0.04491 0.01442 -0.00072 0.03589 28 1D+2 -0.03514 -0.04621 -0.00457 0.00587 0.01428 29 1D-2 -0.01153 0.00759 -0.01862 0.00312 -0.01029 30 10 O 1S 0.30068 -0.21571 0.60734 -0.26011 0.34548 31 1PX 0.03898 -0.12732 0.06889 -0.07622 -0.07509 32 1PY 0.09019 0.06130 0.01335 -0.00364 0.07376 33 1PZ 0.11806 -0.08204 0.09929 -0.00176 0.02976 34 11 O 1S 0.39633 0.50354 -0.05997 -0.05317 -0.24209 35 1PX 0.01717 -0.01600 0.00394 0.00010 0.02217 36 1PY -0.20291 -0.19117 -0.00585 0.01457 0.03558 37 1PZ 0.11900 0.11174 -0.02585 0.01019 -0.02472 38 12 C 1S 0.17644 -0.24556 -0.24619 -0.37348 -0.20950 39 1PX -0.07432 0.05254 -0.06651 -0.10893 -0.06524 40 1PY -0.00747 0.03894 -0.10344 -0.02028 0.14308 41 1PZ 0.03175 -0.02204 -0.04876 0.09221 0.09319 42 13 C 1S 0.04778 -0.10519 -0.19769 -0.38446 -0.23505 43 1PX -0.03652 0.05628 0.05598 0.10645 0.06220 44 1PY -0.00324 0.01251 -0.02149 0.00550 0.05225 45 1PZ 0.01947 -0.03236 -0.05847 -0.06063 -0.01992 46 14 H 1S 0.01419 -0.03212 -0.08929 -0.14879 -0.06585 47 15 H 1S 0.01494 -0.03801 -0.05861 -0.14601 -0.11130 48 16 C 1S 0.20705 -0.17602 -0.39840 -0.10717 0.30627 49 1PX -0.06403 -0.00077 -0.04210 -0.13479 -0.01773 50 1PY -0.05377 0.06567 -0.04446 -0.02510 0.15533 51 1PZ -0.01209 0.01202 -0.01096 0.10161 0.08509 52 17 C 1S 0.06490 -0.06306 -0.30879 -0.12923 0.35014 53 1PX -0.02939 0.01299 0.04965 -0.01612 -0.06927 54 1PY -0.04173 0.04179 0.11159 0.04094 -0.07953 55 1PZ -0.00974 0.00963 0.02899 0.04087 -0.00383 56 18 H 1S 0.02277 -0.01771 -0.11016 -0.03080 0.14827 57 19 H 1S 0.01769 -0.02296 -0.11715 -0.07400 0.11965 6 7 8 9 10 O O O O O Eigenvalues -- -0.90311 -0.86572 -0.79887 -0.78176 -0.71129 1 1 C 1S -0.12171 0.29844 -0.19081 -0.15819 -0.23645 2 1PX 0.06761 0.02305 0.07382 -0.05030 0.09729 3 1PY -0.14745 -0.21899 -0.18223 0.02653 -0.05530 4 1PZ -0.03704 0.03168 -0.12958 -0.05564 -0.15015 5 2 C 1S -0.25433 -0.25339 -0.26000 0.11387 0.14307 6 1PX 0.09737 -0.02563 0.00998 -0.20729 0.15384 7 1PY 0.07343 -0.09297 -0.00733 0.09525 0.20609 8 1PZ -0.00903 0.07611 -0.23580 -0.02931 -0.08234 9 3 C 1S 0.29078 -0.27963 -0.07813 0.18769 -0.12153 10 1PX -0.05524 -0.08623 0.09394 0.02389 -0.15197 11 1PY -0.10887 -0.05114 0.04009 -0.19320 -0.17694 12 1PZ 0.03277 0.04360 0.22742 0.01302 0.11052 13 4 C 1S 0.24483 0.25729 0.20450 0.09815 0.25371 14 1PX 0.04530 -0.09333 0.03755 0.03839 0.04291 15 1PY -0.05204 -0.00875 -0.04217 -0.10097 -0.18148 16 1PZ -0.10941 0.22484 -0.01623 -0.16441 -0.06093 17 5 H 1S -0.07002 0.17007 -0.15504 -0.09679 -0.21098 18 6 H 1S 0.13046 0.14166 0.11748 0.08667 0.22410 19 7 H 1S 0.14413 -0.12935 -0.11494 0.16644 -0.05011 20 8 H 1S -0.10485 -0.11192 -0.21350 0.12145 0.08064 21 9 S 1S -0.21768 -0.00712 0.33586 0.32374 -0.13894 22 1PX -0.08086 -0.04403 0.05999 0.02771 0.02146 23 1PY 0.12350 -0.07285 -0.15274 -0.02192 0.03159 24 1PZ -0.08714 -0.13916 -0.05458 0.14793 0.01514 25 1D 0 -0.01272 -0.00581 -0.00593 0.00959 -0.00410 26 1D+1 -0.00630 -0.02018 -0.01357 0.01446 0.00830 27 1D-1 -0.03081 0.00423 0.03082 0.01175 0.00710 28 1D+2 -0.01375 -0.01995 0.00457 0.00802 -0.00040 29 1D-2 0.01015 -0.01282 -0.01621 0.00276 0.00905 30 10 O 1S -0.03096 0.24658 -0.15882 -0.17762 0.10961 31 1PX 0.16320 -0.16520 -0.24909 -0.01010 -0.05317 32 1PY -0.14735 0.05526 0.23789 -0.00782 -0.10416 33 1PZ -0.00913 -0.02204 0.10378 0.08504 -0.01864 34 11 O 1S 0.26602 0.06979 -0.32396 -0.28623 0.10060 35 1PX -0.01779 -0.01653 0.01939 0.00480 0.01581 36 1PY 0.00709 -0.02066 -0.10725 -0.07460 0.07158 37 1PZ -0.00613 -0.03374 0.01858 0.08741 -0.01628 38 12 C 1S -0.13212 -0.09597 0.13899 -0.23069 -0.18989 39 1PX -0.15585 0.21685 -0.08139 0.10641 0.08212 40 1PY -0.04153 0.10668 0.06993 -0.15816 0.15125 41 1PZ 0.09479 -0.06625 0.12697 -0.15702 0.06392 42 13 C 1S -0.34271 0.26861 -0.15570 0.18052 0.19700 43 1PX 0.02575 0.05549 -0.06127 0.11002 0.19196 44 1PY 0.00343 0.04794 0.02971 -0.05131 0.06728 45 1PZ -0.01156 -0.00383 0.06933 -0.10103 -0.07671 46 14 H 1S -0.14246 0.16718 -0.07961 0.10318 0.18463 47 15 H 1S -0.14966 0.11616 -0.12196 0.16324 0.13551 48 16 C 1S 0.13919 -0.08717 0.10112 -0.23432 0.21441 49 1PX 0.10270 0.17603 0.08188 -0.05787 -0.15816 50 1PY 0.16698 0.16039 -0.08150 0.21372 -0.01236 51 1PZ 0.03966 0.00601 -0.14288 0.11817 0.08621 52 17 C 1S 0.35759 0.25570 -0.04411 0.23125 -0.22786 53 1PX -0.01894 0.05856 0.02286 0.01679 -0.15226 54 1PY -0.02912 0.02643 -0.05061 0.15026 -0.18544 55 1PZ -0.00140 -0.01489 -0.05673 0.06257 -0.01167 56 18 H 1S 0.15744 0.11014 -0.06694 0.18567 -0.15588 57 19 H 1S 0.14682 0.15810 -0.00969 0.13270 -0.20943 11 12 13 14 15 O O O O O Eigenvalues -- -0.64586 -0.63742 -0.61304 -0.59768 -0.55691 1 1 C 1S -0.00888 0.06809 0.12838 -0.07021 -0.03093 2 1PX 0.03995 -0.12355 0.06263 0.08321 -0.07882 3 1PY 0.09750 -0.11926 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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 1PZ 0.94794 52 17 C 1S 0.00000 1.12037 53 1PX 0.00000 0.00000 1.10697 54 1PY 0.00000 0.00000 0.00000 1.04196 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.09083 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 0.83918 57 19 H 1S 0.00000 0.83723 Gross orbital populations: 1 1 1 C 1S 1.10955 2 1PX 0.99175 3 1PY 0.94888 4 1PZ 1.04548 5 2 C 1S 1.13439 6 1PX 1.08968 7 1PY 1.06052 8 1PZ 1.13007 9 3 C 1S 1.10020 10 1PX 0.81676 11 1PY 0.97639 12 1PZ 0.95010 13 4 C 1S 1.12911 14 1PX 1.03395 15 1PY 1.07395 16 1PZ 1.01312 17 5 H 1S 0.85034 18 6 H 1S 0.83582 19 7 H 1S 0.85109 20 8 H 1S 0.82108 21 9 S 1S 1.85370 22 1PX 1.03406 23 1PY 0.76772 24 1PZ 0.80304 25 1D 0 0.06492 26 1D+1 0.05156 27 1D-1 0.07002 28 1D+2 0.08335 29 1D-2 0.09417 30 10 O 1S 1.88042 31 1PX 1.42554 32 1PY 1.61676 33 1PZ 1.64968 34 11 O 1S 1.88301 35 1PX 1.73954 36 1PY 1.41126 37 1PZ 1.61896 38 12 C 1S 1.10901 39 1PX 0.97878 40 1PY 0.97782 41 1PZ 0.98165 42 13 C 1S 1.12114 43 1PX 1.03335 44 1PY 1.12295 45 1PZ 1.03421 46 14 H 1S 0.83930 47 15 H 1S 0.84309 48 16 C 1S 1.08587 49 1PX 0.92588 50 1PY 0.95255 51 1PZ 0.94794 52 17 C 1S 1.12037 53 1PX 1.10697 54 1PY 1.04196 55 1PZ 1.09083 56 18 H 1S 0.83918 57 19 H 1S 0.83723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095662 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414646 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843447 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250127 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835816 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 H 0.851095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821078 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.822535 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.652776 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047250 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.311650 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839298 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843089 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.912240 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.360136 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839184 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.837233 Mulliken charges: 1 1 C -0.095662 2 C -0.414646 3 C 0.156553 4 C -0.250127 5 H 0.149660 6 H 0.164184 7 H 0.148905 8 H 0.178922 9 S 1.177465 10 O -0.572397 11 O -0.652776 12 C -0.047250 13 C -0.311650 14 H 0.160702 15 H 0.156911 16 C 0.087760 17 C -0.360136 18 H 0.160816 19 H 0.162767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053997 2 C -0.235724 3 C 0.305458 4 C -0.085943 9 S 1.177465 10 O -0.572397 11 O -0.652776 12 C -0.047250 13 C 0.005963 16 C 0.087760 17 C -0.036552 APT charges: 1 1 C -0.051635 2 C -0.547070 3 C 0.368504 4 C -0.365445 5 H 0.173194 6 H 0.202658 7 H 0.104659 8 H 0.170808 9 S 1.409612 10 O -0.772990 11 O -0.714659 12 C -0.047039 13 C -0.393131 14 H 0.170084 15 H 0.202084 16 C 0.177802 17 C -0.468843 18 H 0.205953 19 H 0.175462 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121558 2 C -0.376262 3 C 0.473163 4 C -0.162787 9 S 1.409612 10 O -0.772990 11 O -0.714659 12 C -0.047039 13 C -0.020963 16 C 0.177802 17 C -0.087428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7538 Y= -1.5140 Z= 3.4996 Tot= 3.8868 N-N= 3.528323769879D+02 E-N=-6.337369219255D+02 KE=-3.453682526415D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173093 -0.998847 2 O -1.112645 -0.981478 3 O -1.038908 -0.956362 4 O -1.012028 -1.000978 5 O -0.983473 -0.946015 6 O -0.903113 -0.878586 7 O -0.865724 -0.847381 8 O -0.798875 -0.728303 9 O -0.781759 -0.749449 10 O -0.711294 -0.715794 11 O -0.645864 -0.621757 12 O -0.637424 -0.550961 13 O -0.613038 -0.595422 14 O -0.597676 -0.544856 15 O -0.556908 -0.514858 16 O -0.547774 -0.455838 17 O -0.527838 -0.491486 18 O -0.519106 -0.510248 19 O -0.504806 -0.471493 20 O -0.494313 -0.421253 21 O -0.472666 -0.400682 22 O -0.467046 -0.398109 23 O -0.452903 -0.421707 24 O -0.433318 -0.421715 25 O -0.409202 -0.345594 26 O -0.397246 -0.289697 27 O -0.387866 -0.366419 28 O -0.360101 -0.364171 29 O -0.321857 -0.278956 30 V -0.008852 -0.212823 31 V -0.001717 -0.250402 32 V 0.017895 -0.190048 33 V 0.034467 -0.194868 34 V 0.041647 -0.142675 35 V 0.063334 -0.236700 36 V 0.113763 -0.216496 37 V 0.116540 -0.147314 38 V 0.126979 -0.229998 39 V 0.135482 -0.201801 40 V 0.136044 -0.215836 41 V 0.148341 -0.241070 42 V 0.183343 -0.238018 43 V 0.188815 -0.256895 44 V 0.201575 -0.213178 45 V 0.202663 -0.185890 46 V 0.203857 -0.173846 47 V 0.204295 -0.194584 48 V 0.206973 -0.168709 49 V 0.209838 -0.164715 50 V 0.211858 -0.214678 51 V 0.213491 -0.223671 52 V 0.221160 -0.246311 53 V 0.223846 -0.241881 54 V 0.228219 -0.129154 55 V 0.232271 -0.122851 56 V 0.235161 -0.246335 57 V 0.267684 -0.036083 Total kinetic energy from orbitals=-3.453682526415D+01 Exact polarizability: 89.113 -7.439 110.090 -9.818 12.807 79.866 Approx polarizability: 63.220 -7.771 92.983 -9.995 9.858 63.902 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 --- -1.7528 -0.5564 -0.0712 0.1287 0.3489 0.9721 Low frequencies --- 55.6473 111.1786 177.5054 Diagonal vibrational polarizability: 31.2331851 11.5872739 24.4176187 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 -- 55.6473 111.1786 177.5054 Red. masses -- 4.0845 6.3250 5.3496 Frc consts -- 0.0075 0.0461 0.0993 IR Inten -- 0.3181 4.3206 4.9992 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 0.02 -0.13 0.02 -0.16 0.00 0.04 2 6 0.04 -0.02 0.00 -0.02 -0.11 0.09 0.01 -0.01 0.02 3 6 -0.01 0.02 -0.06 -0.02 -0.03 0.00 0.08 -0.08 0.13 4 6 -0.02 -0.03 -0.08 0.04 -0.09 -0.01 -0.16 -0.04 0.08 5 1 0.06 -0.06 -0.03 0.04 -0.17 0.02 -0.30 0.02 0.00 6 1 -0.04 -0.04 -0.11 0.07 -0.09 -0.04 -0.31 -0.06 0.10 7 1 -0.04 0.03 -0.10 -0.03 0.01 -0.04 0.11 -0.14 0.21 8 1 0.07 -0.04 0.04 -0.03 -0.16 0.14 0.00 0.04 -0.04 9 16 -0.02 0.00 0.05 0.05 0.07 0.00 0.09 -0.04 -0.06 10 8 0.02 0.09 -0.05 -0.08 -0.07 0.09 0.22 0.07 -0.09 11 8 -0.12 0.05 0.12 0.41 0.07 0.02 -0.09 0.12 0.21 12 6 0.06 -0.04 0.03 -0.07 0.00 0.00 0.06 -0.07 0.08 13 6 0.19 -0.16 0.23 -0.09 0.06 -0.02 -0.11 0.06 -0.18 14 1 0.26 -0.23 0.33 -0.12 0.09 -0.02 -0.21 0.15 -0.36 15 1 0.24 -0.21 0.30 -0.07 0.08 -0.04 -0.16 0.08 -0.23 16 6 -0.01 0.01 -0.06 -0.10 -0.01 0.00 0.03 -0.05 0.03 17 6 -0.11 0.10 -0.23 -0.27 0.12 -0.18 -0.05 0.03 -0.13 18 1 -0.16 0.15 -0.30 -0.33 0.13 -0.22 -0.11 0.10 -0.24 19 1 -0.16 0.14 -0.30 -0.37 0.24 -0.31 -0.07 0.03 -0.17 4 5 6 A A A Frequencies -- 226.4081 293.3285 302.7669 Red. masses -- 7.0711 6.4116 3.2805 Frc consts -- 0.2136 0.3250 0.1772 IR Inten -- 14.5640 5.3054 5.5166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.08 -0.02 -0.02 0.12 0.01 -0.13 -0.06 -0.07 2 6 0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 3 6 -0.02 0.04 -0.02 -0.06 0.05 -0.07 0.05 -0.03 0.01 4 6 -0.22 -0.06 -0.10 -0.20 0.10 -0.07 0.02 -0.05 0.00 5 1 -0.21 -0.15 -0.07 0.03 0.12 0.03 -0.32 -0.10 -0.13 6 1 -0.46 -0.13 -0.23 -0.39 0.06 -0.11 0.01 -0.05 0.01 7 1 0.01 0.07 -0.04 0.07 0.02 0.03 0.01 -0.01 -0.03 8 1 0.17 -0.03 0.20 -0.05 0.16 -0.08 0.05 -0.02 0.03 9 16 0.04 0.02 0.19 -0.02 -0.19 0.03 -0.01 0.05 -0.01 10 8 0.07 0.15 -0.07 -0.04 -0.08 -0.17 -0.06 -0.09 0.15 11 8 0.01 -0.27 -0.31 0.24 -0.09 0.22 -0.07 0.05 -0.01 12 6 0.04 0.00 0.08 -0.10 0.08 -0.04 0.02 -0.03 -0.01 13 6 -0.04 0.09 -0.04 0.00 0.12 0.12 0.06 0.22 0.09 14 1 -0.05 0.10 -0.03 -0.04 0.15 0.26 -0.10 0.35 0.25 15 1 -0.10 0.15 -0.14 0.14 0.16 0.15 0.27 0.37 0.03 16 6 0.09 0.00 0.11 -0.03 0.10 -0.04 0.00 -0.05 0.00 17 6 0.01 0.09 -0.09 0.18 0.01 -0.07 0.13 -0.08 -0.15 18 1 0.02 0.13 -0.13 0.38 0.08 -0.04 0.28 0.04 -0.20 19 1 -0.05 0.11 -0.21 0.20 -0.16 -0.16 0.14 -0.24 -0.26 7 8 9 A A A Frequencies -- 345.4517 363.7293 392.4371 Red. masses -- 3.5151 6.8621 2.6568 Frc consts -- 0.2472 0.5349 0.2411 IR Inten -- 0.8963 35.0137 2.4970 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 -0.02 -0.02 0.06 0.08 0.05 2 6 -0.04 -0.04 0.06 0.17 0.01 0.05 0.06 0.02 -0.06 3 6 -0.09 -0.06 0.01 -0.05 -0.03 -0.03 -0.03 -0.08 0.00 4 6 0.02 -0.03 0.05 -0.16 -0.11 -0.10 -0.13 0.00 0.02 5 1 0.60 0.06 0.26 0.19 -0.02 0.01 0.18 0.18 0.10 6 1 0.13 -0.01 0.07 -0.51 -0.18 -0.22 -0.30 -0.02 0.03 7 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 -0.09 -0.14 0.04 8 1 -0.11 -0.07 0.04 0.03 -0.06 0.04 0.13 0.10 -0.09 9 16 0.01 0.03 -0.05 0.19 0.01 -0.10 0.02 0.02 0.03 10 8 0.04 0.10 -0.13 -0.16 -0.26 0.04 -0.02 -0.01 0.00 11 8 -0.04 0.02 -0.07 -0.19 0.07 -0.02 0.00 0.00 0.00 12 6 -0.09 -0.08 0.07 -0.11 0.06 0.06 0.05 -0.11 -0.10 13 6 -0.09 0.10 0.10 -0.10 -0.02 0.08 0.10 0.12 0.00 14 1 -0.20 0.18 0.20 0.00 -0.10 0.14 -0.10 0.27 0.14 15 1 0.02 0.21 0.05 -0.17 -0.01 0.03 0.35 0.25 -0.01 16 6 -0.07 -0.05 0.05 0.11 0.13 0.11 0.05 -0.08 -0.13 17 6 0.05 -0.08 -0.09 0.03 0.19 0.07 -0.14 -0.04 0.08 18 1 0.19 0.03 -0.14 0.01 0.11 0.15 -0.37 -0.22 0.13 19 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 -0.13 0.20 0.27 10 11 12 A A A Frequencies -- 445.4052 470.6722 512.2163 Red. masses -- 3.3233 2.9831 3.6177 Frc consts -- 0.3884 0.3894 0.5592 IR Inten -- 12.2259 7.9619 10.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.02 -0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 0.09 -0.01 0.05 0.05 0.04 -0.10 0.14 3 6 0.01 -0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 0.03 0.02 0.04 0.11 0.17 0.02 -0.08 0.08 0.03 5 1 -0.24 -0.09 -0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 6 1 0.10 0.04 0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 7 1 0.05 -0.09 0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 8 1 0.04 -0.02 0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 9 16 0.13 0.03 0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 10 8 0.06 0.00 -0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 11 8 -0.05 -0.01 -0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 12 6 -0.15 0.08 -0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 13 6 -0.01 -0.03 0.05 0.00 0.01 0.00 0.14 0.00 -0.07 14 1 -0.12 0.06 -0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 15 1 0.23 -0.23 0.39 -0.19 0.26 -0.36 0.02 0.01 -0.14 16 6 -0.15 0.05 -0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 17 6 -0.01 -0.07 0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 18 1 0.28 -0.29 0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 19 1 -0.18 0.05 -0.24 -0.09 0.04 -0.03 -0.27 0.13 -0.45 13 14 15 A A A Frequencies -- 561.9944 614.5469 618.2446 Red. masses -- 2.7363 1.8423 1.2963 Frc consts -- 0.5092 0.4099 0.2919 IR Inten -- 9.0283 6.3149 5.1811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 0.02 0.00 -0.02 2 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 -0.02 0.00 -0.04 3 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 0.02 -0.03 0.03 4 6 0.07 -0.08 0.11 0.00 0.03 -0.07 -0.02 -0.06 0.02 5 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 0.02 0.05 -0.01 6 1 0.32 -0.02 0.19 -0.08 0.04 0.01 -0.11 -0.07 0.03 7 1 -0.13 -0.06 0.07 0.00 -0.02 -0.12 0.05 -0.04 0.05 8 1 0.14 -0.04 -0.08 -0.05 0.10 0.00 -0.01 -0.02 -0.02 9 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 10 8 -0.02 0.05 -0.09 0.03 0.02 0.07 0.06 0.01 0.03 11 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 12 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 -0.05 0.03 -0.04 13 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.01 14 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 0.34 -0.32 0.54 15 1 0.12 0.07 0.07 -0.03 -0.01 0.01 -0.34 0.29 -0.47 16 6 0.15 0.05 0.00 0.00 -0.05 0.06 -0.03 0.03 -0.05 17 6 0.06 0.12 0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 18 1 0.16 -0.16 0.39 0.28 -0.29 0.45 0.07 -0.05 0.10 19 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 -0.03 0.02 -0.04 16 17 18 A A A Frequencies -- 630.3752 698.0430 751.3028 Red. masses -- 6.4410 3.5331 4.8001 Frc consts -- 1.5080 1.0143 1.5964 IR Inten -- 59.6833 47.3342 3.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 2 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.15 3 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 4 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 5 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 6 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 7 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 8 1 0.04 0.06 -0.01 0.30 0.07 0.34 0.16 -0.04 0.23 9 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 0.00 -0.02 10 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.10 -0.03 -0.07 11 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 12 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 0.21 -0.17 0.27 13 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 14 1 -0.11 0.03 0.23 -0.07 -0.02 0.18 0.02 0.01 -0.02 15 1 0.05 0.10 -0.01 0.04 0.03 0.02 -0.20 0.22 -0.37 16 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 17 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 18 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 19 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.07 19 20 21 A A A Frequencies -- 821.3196 837.5871 864.4442 Red. masses -- 2.3181 3.9199 1.8659 Frc consts -- 0.9213 1.6203 0.8215 IR Inten -- 14.0366 3.1083 15.0921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 4 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 5 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 6 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 7 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 8 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 9 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 10 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 11 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 13 6 0.12 0.00 -0.08 -0.08 -0.05 0.02 -0.05 0.03 0.06 14 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 15 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 16 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 17 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 18 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 19 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 22 23 24 A A A Frequencies -- 932.0524 948.7929 966.8479 Red. masses -- 1.7888 1.5849 1.5879 Frc consts -- 0.9156 0.8406 0.8745 IR Inten -- 7.2768 9.8356 3.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 2 6 0.08 -0.05 -0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 3 6 0.02 -0.15 -0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 4 6 -0.05 0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 5 1 -0.18 0.05 -0.01 0.12 -0.10 0.05 0.63 0.19 0.23 6 1 0.13 0.10 0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 7 1 -0.11 -0.15 -0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 8 1 0.12 0.01 -0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 9 16 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 10 8 -0.02 0.03 0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.01 0.05 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 13 6 0.03 0.12 0.05 0.02 0.06 0.02 -0.01 0.01 0.01 14 1 0.41 -0.20 -0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 15 1 -0.47 -0.26 0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 16 6 -0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 17 6 -0.04 0.00 0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 18 1 0.11 0.10 -0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 19 1 -0.01 -0.18 -0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 25 26 27 A A A Frequencies -- 1029.5723 1035.6928 1041.9734 Red. masses -- 1.3851 3.1649 1.4121 Frc consts -- 0.8651 2.0002 0.9033 IR Inten -- 14.8691 68.4344 131.5406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 2 6 0.01 0.01 0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 3 6 -0.03 0.01 -0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 4 6 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.01 -0.01 5 1 0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 6 1 -0.01 -0.02 -0.04 0.09 0.11 0.44 -0.01 -0.01 -0.11 7 1 -0.03 -0.01 0.00 0.45 0.13 0.00 -0.09 -0.10 0.10 8 1 -0.05 0.04 -0.06 -0.15 -0.06 -0.09 0.05 -0.03 0.06 9 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 10 8 0.02 -0.01 0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 11 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 12 6 -0.01 0.00 -0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 13 6 0.03 -0.02 0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 14 1 -0.08 0.08 -0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 15 1 -0.10 0.07 -0.13 0.00 0.26 -0.32 -0.37 0.26 -0.45 16 6 0.03 -0.03 0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 17 6 -0.09 0.07 -0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 18 1 0.34 -0.28 0.50 -0.08 -0.10 0.03 -0.08 0.11 -0.15 19 1 0.34 -0.30 0.49 0.03 0.05 0.09 -0.10 0.07 -0.16 28 29 30 A A A Frequencies -- 1060.9080 1074.0139 1091.9516 Red. masses -- 2.0652 2.3489 1.9608 Frc consts -- 1.3695 1.5964 1.3775 IR Inten -- 9.5163 139.0951 118.0698 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 2 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 3 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 4 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 5 1 0.08 -0.27 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 6 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.21 7 1 -0.02 -0.44 0.61 0.10 0.26 -0.33 0.11 0.02 0.03 8 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.44 -0.64 9 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 10 8 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 11 8 0.00 -0.10 0.05 -0.01 -0.18 0.10 0.00 -0.15 0.09 12 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 13 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 14 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 15 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 16 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 17 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 18 1 0.02 -0.02 0.04 -0.10 -0.09 0.00 0.00 0.08 -0.08 19 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 31 32 33 A A A Frequencies -- 1118.4997 1145.9522 1195.4521 Red. masses -- 1.7388 1.1681 1.4516 Frc consts -- 1.2816 0.9038 1.2222 IR Inten -- 52.2357 3.5833 5.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 2 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.04 0.00 0.04 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 4 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 5 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 6 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.08 7 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.71 0.30 0.06 8 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 9 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.03 0.01 11 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.04 13 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 14 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.11 -0.06 -0.12 15 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.14 -0.08 0.05 16 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 17 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 18 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 19 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 34 35 36 A A A Frequencies -- 1198.5499 1225.4375 1258.0637 Red. masses -- 1.5096 2.2695 1.8264 Frc consts -- 1.2777 2.0080 1.7031 IR Inten -- 20.7594 13.9588 41.9399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 2 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.19 -0.13 3 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 5 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 6 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.03 -0.02 7 1 0.60 -0.30 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 8 1 0.14 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 9 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 11 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 12 6 0.03 0.07 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 13 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 14 1 -0.03 0.02 0.02 -0.10 0.05 0.05 -0.02 0.01 0.01 15 1 0.15 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 16 6 -0.05 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 17 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 18 1 -0.08 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 19 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 37 38 39 A A A Frequencies -- 1311.4445 1312.6830 1330.4573 Red. masses -- 2.2540 2.4311 1.1566 Frc consts -- 2.2841 2.4682 1.2062 IR Inten -- 16.4260 0.2682 18.1988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 0.01 -0.01 2 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 -0.03 -0.03 0.02 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 0.02 0.02 -0.01 4 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 5 1 0.18 -0.60 -0.12 -0.04 0.10 0.00 -0.01 0.03 0.00 6 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 0.01 0.00 0.00 7 1 0.04 -0.01 -0.03 -0.14 -0.15 0.02 -0.06 -0.04 0.02 8 1 0.09 0.03 -0.06 -0.16 -0.07 0.04 0.05 0.07 -0.04 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.06 0.20 0.08 -0.04 -0.02 0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.04 0.00 0.03 14 1 0.02 -0.02 -0.03 -0.37 0.26 0.41 0.28 -0.23 -0.33 15 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 0.38 0.29 -0.08 16 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 0.04 0.03 -0.01 17 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.04 0.01 18 1 0.08 0.06 -0.03 -0.14 -0.11 0.03 -0.39 -0.27 0.10 19 1 0.00 0.15 0.10 0.03 -0.42 -0.26 0.05 -0.43 -0.28 40 41 42 A A A Frequencies -- 1350.8115 1736.8712 1790.9483 Red. masses -- 1.4494 8.5759 9.7414 Frc consts -- 1.5582 15.2427 18.4092 IR Inten -- 40.1505 6.4351 6.4880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.21 0.44 0.33 0.00 -0.02 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 -0.03 0.01 3 6 -0.01 0.02 0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 5 1 0.02 -0.04 -0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 7 1 0.13 0.10 -0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 8 1 0.14 0.11 -0.06 -0.03 -0.16 0.17 0.09 0.06 -0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.09 -0.07 0.00 -0.01 0.00 -0.25 -0.07 0.13 13 6 0.06 0.02 -0.03 0.00 0.00 0.00 0.21 0.03 -0.13 14 1 -0.21 0.20 0.27 0.00 0.00 0.00 0.08 0.11 0.01 15 1 -0.42 -0.33 0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 16 6 -0.07 0.06 0.08 0.00 0.01 0.01 0.29 0.54 0.12 17 6 0.05 0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 18 1 -0.44 -0.30 0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 19 1 0.05 -0.32 -0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 43 44 45 A A A Frequencies -- 1803.4553 2705.5675 2720.1402 Red. masses -- 9.9232 1.0676 1.0704 Frc consts -- 19.0157 4.6043 4.6664 IR Inten -- 0.5078 55.6109 40.5646 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 -0.01 0.01 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 6 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 7 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 8 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 15 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 16 6 0.09 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 18 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.13 19 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.15 0.06 -0.07 46 47 48 A A A Frequencies -- 2723.7590 2729.4228 2757.8829 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7836 4.7993 4.8051 IR Inten -- 78.5641 75.5710 100.3437 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 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 5 1 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.25 -0.14 0.83 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 7 1 -0.03 0.07 0.06 0.01 -0.02 -0.01 0.00 0.01 0.01 8 1 -0.03 0.06 0.06 -0.10 0.18 0.18 -0.03 0.06 0.06 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.08 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 14 1 0.47 0.54 0.01 -0.08 -0.09 0.00 0.00 0.00 0.00 15 1 -0.25 0.43 0.43 0.05 -0.08 -0.08 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 0.06 -0.02 -0.05 0.00 0.00 0.00 18 1 -0.03 0.07 0.06 -0.20 0.45 0.40 0.00 0.00 0.00 19 1 -0.11 -0.04 0.05 -0.60 -0.25 0.27 -0.02 -0.01 0.01 49 50 51 A A A Frequencies -- 2773.0101 2781.0793 2789.7711 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8096 4.8371 IR Inten -- 157.5003 169.4227 124.2437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 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 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.13 0.07 -0.42 0.01 0.00 -0.03 0.02 0.01 -0.05 6 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 -0.01 0.07 -0.01 7 1 -0.02 0.04 0.04 -0.01 0.02 0.02 -0.01 0.01 0.01 8 1 0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 -0.03 -0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.05 0.00 -0.03 0.02 0.00 -0.02 14 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 -0.19 -0.24 -0.02 15 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 -0.10 0.22 0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.05 0.01 18 1 -0.01 0.02 0.02 -0.12 0.22 0.21 0.24 -0.44 -0.42 19 1 0.03 0.01 -0.02 0.25 0.09 -0.12 -0.52 -0.18 0.25 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 -- 1330.131101610.822281861.57306 X 0.99511 0.07539 -0.06387 Y -0.07205 0.99599 0.05301 Z 0.06761 -0.04815 0.99655 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06512 0.05377 0.04653 Rotational constants (GHZ): 1.35681 1.12039 0.96947 Zero-point vibrational energy 353111.7 (Joules/Mol) 84.39572 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.06 159.96 255.39 325.75 422.03 (Kelvin) 435.61 497.03 523.32 564.63 640.84 677.19 736.96 808.58 884.19 889.52 906.97 1004.33 1080.96 1181.69 1205.10 1243.74 1341.01 1365.10 1391.08 1481.32 1490.13 1499.17 1526.41 1545.26 1571.07 1609.27 1648.77 1719.99 1724.44 1763.13 1810.07 1886.87 1888.66 1914.23 1943.51 2498.97 2576.77 2594.77 3892.70 3913.67 3918.88 3927.03 3967.97 3989.74 4001.35 4013.85 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.606 Vibration 2 0.607 1.940 3.248 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.114 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143930D-45 -45.841849 -105.554759 Total V=0 0.104851D+17 16.020573 36.888731 Vib (Bot) 0.235168D-59 -59.628621 -137.299974 Vib (Bot) 1 0.371273D+01 0.569693 1.311768 Vib (Bot) 2 0.184172D+01 0.265224 0.610702 Vib (Bot) 3 0.113249D+01 0.054033 0.124416 Vib (Bot) 4 0.871284D+00 -0.059840 -0.137787 Vib (Bot) 5 0.650754D+00 -0.186583 -0.429623 Vib (Bot) 6 0.627148D+00 -0.202630 -0.466573 Vib (Bot) 7 0.535652D+00 -0.271118 -0.624271 Vib (Bot) 8 0.502665D+00 -0.298721 -0.687831 Vib (Bot) 9 0.456678D+00 -0.340390 -0.783776 Vib (Bot) 10 0.386446D+00 -0.412911 -0.950763 Vib (Bot) 11 0.358166D+00 -0.445916 -1.026759 Vib (Bot) 12 0.317371D+00 -0.498432 -1.147682 Vib (Bot) 13 0.276018D+00 -0.559063 -1.287290 Vib (Bot) 14 0.239333D+00 -0.620997 -1.429898 Vib (Bot) 15 0.236980D+00 -0.625288 -1.439780 Vib (V=0) 0.171317D+03 2.233801 5.143517 Vib (V=0) 1 0.424625D+01 0.628005 1.446036 Vib (V=0) 2 0.240839D+01 0.381726 0.878958 Vib (V=0) 3 0.173795D+01 0.240038 0.552708 Vib (V=0) 4 0.150456D+01 0.177409 0.408499 Vib (V=0) 5 0.132066D+01 0.120791 0.278131 Vib (V=0) 6 0.130207D+01 0.114634 0.263954 Vib (V=0) 7 0.123275D+01 0.090875 0.209247 Vib (V=0) 8 0.120899D+01 0.082424 0.189788 Vib (V=0) 9 0.117717D+01 0.070838 0.163111 Vib (V=0) 10 0.113193D+01 0.053821 0.123928 Vib (V=0) 11 0.111505D+01 0.047293 0.108897 Vib (V=0) 12 0.109222D+01 0.038310 0.088212 Vib (V=0) 13 0.107113D+01 0.029841 0.068711 Vib (V=0) 14 0.105433D+01 0.022976 0.052904 Vib (V=0) 15 0.105332D+01 0.022559 0.051944 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714920D+06 5.854257 13.479926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021545 0.000028619 0.000011964 2 6 0.000014979 -0.000039451 -0.000044401 3 6 0.000002063 -0.000010586 0.000056237 4 6 0.000002301 -0.000027103 -0.000039238 5 1 0.000011562 -0.000009043 0.000001061 6 1 0.000003425 0.000011429 0.000010304 7 1 -0.000000649 0.000010021 0.000000996 8 1 0.000001399 0.000015275 0.000007483 9 16 -0.000048189 -0.000005892 0.000020812 10 8 0.000043973 0.000002731 -0.000020376 11 8 0.000006826 0.000024737 0.000004488 12 6 0.000002212 -0.000000451 -0.000025029 13 6 -0.000010778 -0.000009778 0.000000315 14 1 0.000005987 0.000003546 -0.000004457 15 1 0.000001029 0.000009083 -0.000000795 16 6 -0.000025998 -0.000003821 0.000029118 17 6 0.000008620 0.000007949 0.000002558 18 1 0.000001714 -0.000007563 -0.000003963 19 1 0.000001068 0.000000300 -0.000007076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056237 RMS 0.000018837 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025619 RMS 0.000008342 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 --- 0.00220 0.00758 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02893 Eigenvalues --- 0.03559 0.03866 0.04373 0.04506 0.04939 Eigenvalues --- 0.05623 0.05752 0.08013 0.08482 0.08548 Eigenvalues --- 0.08721 0.09495 0.09669 0.09932 0.10452 Eigenvalues --- 0.10644 0.10690 0.13703 0.14380 0.15113 Eigenvalues --- 0.15567 0.16563 0.20016 0.25078 0.25909 Eigenvalues --- 0.26107 0.26827 0.26916 0.27071 0.27925 Eigenvalues --- 0.28086 0.28587 0.30255 0.32568 0.34547 Eigenvalues --- 0.36375 0.43388 0.48694 0.64542 0.77301 Eigenvalues --- 0.78146 Angle between quadratic step and forces= 65.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096374 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82102 0.00001 0.00000 0.00007 0.00007 2.82109 R2 2.53729 -0.00001 0.00000 -0.00004 -0.00004 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.08726 -0.00001 0.00000 -0.00007 -0.00007 2.08719 R5 3.55107 0.00002 0.00000 0.00009 0.00009 3.55116 R6 2.85340 -0.00001 0.00000 -0.00010 -0.00010 2.85330 R7 2.86183 0.00001 0.00000 0.00006 0.00006 2.86189 R8 2.09453 0.00001 0.00000 0.00005 0.00005 2.09459 R9 2.72910 -0.00001 0.00000 -0.00018 -0.00018 2.72892 R10 2.88496 0.00001 0.00000 0.00008 0.00008 2.88504 R11 2.03988 0.00000 0.00000 0.00001 0.00001 2.03988 R12 3.21649 -0.00002 0.00000 0.00007 0.00007 3.21656 R13 2.75124 0.00001 0.00000 0.00001 0.00001 2.75125 R14 2.51963 0.00000 0.00000 -0.00001 -0.00001 2.51962 R15 2.80502 0.00000 0.00000 0.00000 0.00000 2.80502 R16 2.04474 0.00001 0.00000 0.00002 0.00002 2.04475 R17 2.04286 0.00001 0.00000 0.00003 0.00003 2.04289 R18 2.52333 0.00001 0.00000 0.00003 0.00003 2.52336 R19 2.04067 0.00001 0.00000 0.00003 0.00003 2.04070 R20 2.04217 0.00001 0.00000 0.00002 0.00002 2.04219 A1 2.02639 0.00000 0.00000 -0.00001 -0.00001 2.02638 A2 2.07140 -0.00001 0.00000 -0.00015 -0.00015 2.07125 A3 2.18538 0.00002 0.00000 0.00016 0.00016 2.18553 A4 1.98925 0.00001 0.00000 0.00010 0.00010 1.98935 A5 1.82994 -0.00001 0.00000 -0.00043 -0.00043 1.82951 A6 1.92245 0.00000 0.00000 0.00013 0.00013 1.92258 A7 1.92103 0.00000 0.00000 -0.00006 -0.00006 1.92098 A8 1.97239 0.00000 0.00000 0.00006 0.00006 1.97246 A9 1.81524 0.00001 0.00000 0.00016 0.00016 1.81540 A10 2.00215 0.00000 0.00000 0.00001 0.00001 2.00216 A11 1.86353 0.00000 0.00000 0.00036 0.00036 1.86389 A12 1.89838 -0.00001 0.00000 -0.00029 -0.00029 1.89809 A13 1.80338 0.00000 0.00000 -0.00006 -0.00006 1.80332 A14 1.99545 0.00000 0.00000 -0.00003 -0.00003 1.99541 A15 1.89125 0.00001 0.00000 0.00007 0.00007 1.89132 A16 2.00665 0.00000 0.00000 0.00004 0.00004 2.00670 A17 2.19869 0.00001 0.00000 0.00011 0.00011 2.19880 A18 2.07753 -0.00001 0.00000 -0.00015 -0.00015 2.07737 A19 1.69163 0.00001 0.00000 0.00009 0.00009 1.69172 A20 1.86832 0.00001 0.00000 0.00030 0.00030 1.86861 A21 1.94306 -0.00003 0.00000 -0.00064 -0.00064 1.94242 A22 2.03449 0.00000 0.00000 -0.00003 -0.00003 2.03446 A23 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A24 1.96115 -0.00001 0.00000 -0.00009 -0.00009 1.96106 A25 2.19179 0.00001 0.00000 0.00008 0.00008 2.19187 A26 2.15350 0.00000 0.00000 0.00004 0.00004 2.15355 A27 2.15651 0.00000 0.00000 0.00002 0.00002 2.15653 A28 1.97311 0.00000 0.00000 -0.00006 -0.00006 1.97305 A29 1.96091 0.00001 0.00000 0.00013 0.00013 1.96104 A30 2.13984 0.00000 0.00000 -0.00001 -0.00001 2.13983 A31 2.18238 -0.00001 0.00000 -0.00012 -0.00012 2.18226 A32 2.15735 0.00000 0.00000 0.00003 0.00003 2.15738 A33 2.15406 0.00000 0.00000 0.00002 0.00002 2.15408 A34 1.97163 0.00000 0.00000 -0.00004 -0.00004 1.97159 D1 -3.12357 0.00000 0.00000 -0.00018 -0.00018 -3.12375 D2 1.05783 0.00000 0.00000 0.00012 0.00012 1.05795 D3 -0.88549 0.00000 0.00000 0.00010 0.00010 -0.88539 D4 0.01162 0.00000 0.00000 -0.00011 -0.00011 0.01152 D5 -2.09016 0.00000 0.00000 0.00019 0.00019 -2.08997 D6 2.24970 0.00000 0.00000 0.00017 0.00017 2.24987 D7 -0.03646 -0.00001 0.00000 0.00016 0.00016 -0.03630 D8 3.13248 0.00000 0.00000 0.00030 0.00030 3.13278 D9 3.11200 -0.00001 0.00000 0.00008 0.00008 3.11209 D10 -0.00224 0.00000 0.00000 0.00022 0.00022 -0.00201 D11 -0.93704 -0.00001 0.00000 -0.00102 -0.00102 -0.93806 D12 -2.94180 0.00001 0.00000 -0.00045 -0.00045 -2.94225 D13 -3.08350 -0.00001 0.00000 -0.00085 -0.00085 -3.08435 D14 1.19493 0.00001 0.00000 -0.00028 -0.00028 1.19465 D15 1.08201 -0.00001 0.00000 -0.00099 -0.00099 1.08102 D16 -0.92275 0.00001 0.00000 -0.00041 -0.00042 -0.92316 D17 0.87371 0.00000 0.00000 -0.00089 -0.00089 0.87282 D18 -2.27876 0.00000 0.00000 -0.00105 -0.00105 -2.27981 D19 3.12100 0.00001 0.00000 -0.00059 -0.00059 3.12040 D20 -0.03147 0.00000 0.00000 -0.00075 -0.00075 -0.03223 D21 -1.07915 0.00001 0.00000 -0.00053 -0.00053 -1.07968 D22 2.05157 0.00001 0.00000 -0.00069 -0.00069 2.05088 D23 -3.09577 0.00000 0.00000 -0.00013 -0.00013 -3.09590 D24 0.02051 -0.00001 0.00000 -0.00026 -0.00026 0.02025 D25 -1.10939 0.00000 0.00000 0.00004 0.00004 -1.10935 D26 2.00689 -0.00001 0.00000 -0.00009 -0.00009 2.00680 D27 0.92806 0.00001 0.00000 0.00016 0.00016 0.92822 D28 -2.23885 0.00000 0.00000 0.00004 0.00004 -2.23882 D29 1.04408 -0.00001 0.00000 -0.00129 -0.00129 1.04280 D30 -3.12128 -0.00001 0.00000 -0.00113 -0.00113 -3.12242 D31 -0.99809 -0.00001 0.00000 -0.00117 -0.00117 -0.99926 D32 2.26587 0.00000 0.00000 -0.00114 -0.00114 2.26473 D33 -0.87895 -0.00001 0.00000 -0.00095 -0.00095 -0.87990 D34 0.00281 0.00000 0.00000 -0.00088 -0.00088 0.00193 D35 3.14117 0.00000 0.00000 -0.00068 -0.00068 3.14049 D36 -1.99769 0.00000 0.00000 -0.00083 -0.00083 -1.99852 D37 1.14067 0.00000 0.00000 -0.00063 -0.00063 1.14004 D38 -0.06373 0.00001 0.00000 0.00155 0.00155 -0.06218 D39 1.88009 0.00002 0.00000 0.00174 0.00174 1.88183 D40 3.13622 -0.00001 0.00000 0.00013 0.00013 3.13635 D41 0.00786 0.00000 0.00000 0.00022 0.00022 0.00808 D42 -0.00170 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D43 -3.13006 0.00000 0.00000 -0.00001 -0.00001 -3.13007 D44 0.00099 0.00001 0.00000 0.00127 0.00127 0.00226 D45 -3.12941 0.00001 0.00000 0.00144 0.00144 -3.12798 D46 3.13922 0.00000 0.00000 0.00148 0.00148 3.14070 D47 0.00882 0.00000 0.00000 0.00164 0.00164 0.01046 D48 0.00247 0.00000 0.00000 0.00017 0.00017 0.00265 D49 -3.12003 0.00000 0.00000 0.00007 0.00007 -3.11996 D50 3.13178 0.00000 0.00000 -0.00001 -0.00001 3.13177 D51 0.00928 0.00000 0.00000 -0.00011 -0.00011 0.00917 Item Value Threshold Converged? 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002710,0.00003924,-0.00001156,0.00000904,-0.00000106,-0.00000342,-0.00 001143,-0.00001030,0.00000065,-0.00001002,-0.00000100,-0.00000140,-0.0 0001527,-0.00000748,0.00004819,0.00000589,-0.00002081,-0.00004397,-0.0 0000273,0.00002038,-0.00000683,-0.00002474,-0.00000449,-0.00000221,0.0 0000045,0.00002503,0.00001078,0.00000978,-0.00000032,-0.00000599,-0.00 000355,0.00000446,-0.00000103,-0.00000908,0.00000080,0.00002600,0.0000 0382,-0.00002912,-0.00000862,-0.00000795,-0.00000256,-0.00000171,0.000 00756,0.00000396,-0.00000107,-0.00000030,0.00000708|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:08:16 2018.