Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6776. 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 16-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-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 S 1.99457 0.23487 -0.84385 O 2.12655 1.62099 -0.64645 O 1.59623 -0.64675 -1.86427 C -0.7492 -2.13437 0.82624 C -1.49508 -1.54803 -0.12964 C -1.7511 -0.09696 -0.14615 C -1.13234 0.71344 0.93627 C -0.33988 -0.0083 1.94733 C -0.15879 -1.34211 1.8985 H -0.56223 -3.20686 0.8346 H -1.93986 -2.12703 -0.94005 H 0.0915 0.59723 2.74493 H 0.42285 -1.87349 2.65 C -2.51323 0.44162 -1.1126 H -2.73888 1.49585 -1.18131 H -2.96283 -0.1375 -1.90587 C -1.26841 2.04774 1.014 H -0.81763 2.64749 1.79123 H -1.83172 2.63572 0.30364 Add virtual bond connecting atoms C5 and O3 Dist= 6.91D+00. Add virtual bond connecting atoms C7 and S1 Dist= 6.86D+00. Add virtual bond connecting atoms C7 and O2 Dist= 7.06D+00. Add virtual bond connecting atoms C8 and S1 Dist= 6.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 estimate D2E/DX2 ! ! R2 R(1,3) 1.4061 estimate D2E/DX2 ! ! R3 R(1,7) 3.6298 estimate D2E/DX2 ! ! R4 R(1,8) 3.6468 estimate D2E/DX2 ! ! R5 R(2,7) 3.7348 estimate D2E/DX2 ! ! R6 R(3,5) 3.6575 estimate D2E/DX2 ! ! R7 R(4,5) 1.3468 estimate D2E/DX2 ! ! R8 R(4,9) 1.4581 estimate D2E/DX2 ! ! R9 R(4,10) 1.0887 estimate D2E/DX2 ! ! R10 R(5,6) 1.4736 estimate D2E/DX2 ! ! R11 R(5,11) 1.0908 estimate D2E/DX2 ! ! R12 R(6,7) 1.487 estimate D2E/DX2 ! ! R13 R(6,14) 1.3435 estimate D2E/DX2 ! ! R14 R(7,8) 1.4735 estimate D2E/DX2 ! ! R15 R(7,17) 1.3435 estimate D2E/DX2 ! ! R16 R(8,9) 1.3469 estimate D2E/DX2 ! ! R17 R(8,12) 1.0904 estimate D2E/DX2 ! ! R18 R(9,13) 1.0888 estimate D2E/DX2 ! ! R19 R(14,15) 1.0803 estimate D2E/DX2 ! ! R20 R(14,16) 1.0802 estimate D2E/DX2 ! ! R21 R(17,18) 1.0803 estimate D2E/DX2 ! ! R22 R(17,19) 1.0806 estimate D2E/DX2 ! ! A1 A(2,1,3) 138.2822 estimate D2E/DX2 ! ! A2 A(2,1,8) 91.052 estimate D2E/DX2 ! ! A3 A(3,1,7) 101.2164 estimate D2E/DX2 ! ! A4 A(3,1,8) 109.4069 estimate D2E/DX2 ! ! A5 A(1,3,5) 92.8524 estimate D2E/DX2 ! ! A6 A(5,4,9) 120.6399 estimate D2E/DX2 ! ! A7 A(5,4,10) 121.9677 estimate D2E/DX2 ! ! A8 A(9,4,10) 117.3924 estimate D2E/DX2 ! ! A9 A(3,5,4) 88.6132 estimate D2E/DX2 ! ! A10 A(3,5,6) 84.1958 estimate D2E/DX2 ! ! A11 A(3,5,11) 97.0695 estimate D2E/DX2 ! ! A12 A(4,5,6) 122.2005 estimate D2E/DX2 ! ! A13 A(4,5,11) 121.4693 estimate D2E/DX2 ! ! A14 A(6,5,11) 116.3295 estimate D2E/DX2 ! ! A15 A(5,6,7) 117.1427 estimate D2E/DX2 ! ! A16 A(5,6,14) 120.091 estimate D2E/DX2 ! ! A17 A(7,6,14) 122.7662 estimate D2E/DX2 ! ! A18 A(1,7,6) 85.9643 estimate D2E/DX2 ! ! A19 A(1,7,17) 104.2746 estimate D2E/DX2 ! ! A20 A(2,7,6) 100.78 estimate D2E/DX2 ! ! A21 A(2,7,8) 86.5902 estimate D2E/DX2 ! ! A22 A(2,7,17) 82.6203 estimate D2E/DX2 ! ! A23 A(6,7,8) 117.1499 estimate D2E/DX2 ! ! A24 A(6,7,17) 122.7676 estimate D2E/DX2 ! ! A25 A(8,7,17) 120.0823 estimate D2E/DX2 ! ! A26 A(1,8,9) 87.2611 estimate D2E/DX2 ! ! A27 A(1,8,12) 105.639 estimate D2E/DX2 ! ! A28 A(7,8,9) 122.1733 estimate D2E/DX2 ! ! A29 A(7,8,12) 116.2759 estimate D2E/DX2 ! ! A30 A(9,8,12) 121.5503 estimate D2E/DX2 ! ! A31 A(4,9,8) 120.6824 estimate D2E/DX2 ! ! A32 A(4,9,13) 117.304 estimate D2E/DX2 ! ! A33 A(8,9,13) 122.0128 estimate D2E/DX2 ! ! A34 A(6,14,15) 123.7418 estimate D2E/DX2 ! ! A35 A(6,14,16) 123.3316 estimate D2E/DX2 ! ! A36 A(15,14,16) 112.9263 estimate D2E/DX2 ! ! A37 A(7,17,18) 123.4197 estimate D2E/DX2 ! ! A38 A(7,17,19) 123.7235 estimate D2E/DX2 ! ! A39 A(18,17,19) 112.855 estimate D2E/DX2 ! ! D1 D(2,1,3,5) -109.191 estimate D2E/DX2 ! ! D2 D(7,1,3,5) -16.799 estimate D2E/DX2 ! ! D3 D(8,1,3,5) 5.9221 estimate D2E/DX2 ! ! D4 D(3,1,7,6) -5.3991 estimate D2E/DX2 ! ! D5 D(3,1,7,17) -128.2131 estimate D2E/DX2 ! ! D6 D(2,1,8,9) -166.0864 estimate D2E/DX2 ! ! D7 D(2,1,8,12) -44.0409 estimate D2E/DX2 ! ! D8 D(3,1,8,9) 50.9742 estimate D2E/DX2 ! ! D9 D(3,1,8,12) 173.0197 estimate D2E/DX2 ! ! D10 D(1,3,5,4) -66.5219 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 56.0425 estimate D2E/DX2 ! ! D12 D(1,3,5,11) 171.9314 estimate D2E/DX2 ! ! D13 D(9,4,5,3) 82.3147 estimate D2E/DX2 ! ! D14 D(9,4,5,6) 0.0612 estimate D2E/DX2 ! ! D15 D(9,4,5,11) 179.7566 estimate D2E/DX2 ! ! D16 D(10,4,5,3) -97.7289 estimate D2E/DX2 ! ! D17 D(10,4,5,6) -179.9824 estimate D2E/DX2 ! ! D18 D(10,4,5,11) -0.287 estimate D2E/DX2 ! ! D19 D(5,4,9,8) -0.505 estimate D2E/DX2 ! ! D20 D(5,4,9,13) 179.1872 estimate D2E/DX2 ! ! D21 D(10,4,9,8) 179.5367 estimate D2E/DX2 ! ! D22 D(10,4,9,13) -0.7711 estimate D2E/DX2 ! ! D23 D(3,5,6,7) -83.8645 estimate D2E/DX2 ! ! D24 D(3,5,6,14) 96.0159 estimate D2E/DX2 ! ! D25 D(4,5,6,7) 0.813 estimate D2E/DX2 ! ! D26 D(4,5,6,14) -179.3066 estimate D2E/DX2 ! ! D27 D(11,5,6,7) -178.8971 estimate D2E/DX2 ! ! D28 D(11,5,6,14) 0.9833 estimate D2E/DX2 ! ! D29 D(5,6,7,1) 74.1865 estimate D2E/DX2 ! ! D30 D(5,6,7,2) 90.466 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -1.2301 estimate D2E/DX2 ! ! D32 D(5,6,7,17) 178.5781 estimate D2E/DX2 ! ! D33 D(14,6,7,1) -105.6905 estimate D2E/DX2 ! ! D34 D(14,6,7,2) -89.4109 estimate D2E/DX2 ! ! D35 D(14,6,7,8) 178.8929 estimate D2E/DX2 ! ! D36 D(14,6,7,17) -1.2989 estimate D2E/DX2 ! ! D37 D(5,6,14,15) 179.9869 estimate D2E/DX2 ! ! D38 D(5,6,14,16) -0.2001 estimate D2E/DX2 ! ! D39 D(7,6,14,15) -0.1397 estimate D2E/DX2 ! ! D40 D(7,6,14,16) 179.6734 estimate D2E/DX2 ! ! D41 D(2,7,8,9) -99.5113 estimate D2E/DX2 ! ! D42 D(2,7,8,12) 80.7523 estimate D2E/DX2 ! ! D43 D(6,7,8,9) 0.8595 estimate D2E/DX2 ! ! D44 D(6,7,8,12) -178.877 estimate D2E/DX2 ! ! D45 D(17,7,8,9) -178.9542 estimate D2E/DX2 ! ! D46 D(17,7,8,12) 1.3094 estimate D2E/DX2 ! ! D47 D(1,7,17,18) -85.09 estimate D2E/DX2 ! ! D48 D(1,7,17,19) 94.3784 estimate D2E/DX2 ! ! D49 D(2,7,17,18) -81.4276 estimate D2E/DX2 ! ! D50 D(2,7,17,19) 98.0407 estimate D2E/DX2 ! ! D51 D(6,7,17,18) -179.5291 estimate D2E/DX2 ! ! D52 D(6,7,17,19) -0.0607 estimate D2E/DX2 ! ! D53 D(8,7,17,18) 0.2736 estimate D2E/DX2 ! ! D54 D(8,7,17,19) 179.742 estimate D2E/DX2 ! ! D55 D(1,8,9,4) -73.5661 estimate D2E/DX2 ! ! D56 D(1,8,9,13) 106.7564 estimate D2E/DX2 ! ! D57 D(7,8,9,4) 0.0133 estimate D2E/DX2 ! ! D58 D(7,8,9,13) -179.6641 estimate D2E/DX2 ! ! D59 D(12,8,9,4) 179.736 estimate D2E/DX2 ! ! D60 D(12,8,9,13) 0.0586 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 16 0 1.994573 0.234866 -0.843847 2 8 0 2.126546 1.620990 -0.646446 3 8 0 1.596228 -0.646752 -1.864269 4 6 0 -0.749197 -2.134367 0.826240 5 6 0 -1.495082 -1.548031 -0.129635 6 6 0 -1.751096 -0.096957 -0.146147 7 6 0 -1.132343 0.713436 0.936269 8 6 0 -0.339884 -0.008297 1.947325 9 6 0 -0.158786 -1.342108 1.898498 10 1 0 -0.562230 -3.206863 0.834602 11 1 0 -1.939857 -2.127031 -0.940046 12 1 0 0.091502 0.597226 2.744926 13 1 0 0.422852 -1.873492 2.649997 14 6 0 -2.513233 0.441617 -1.112600 15 1 0 -2.738881 1.495846 -1.181309 16 1 0 -2.962829 -0.137500 -1.905869 17 6 0 -1.268411 2.047736 1.014002 18 1 0 -0.817633 2.647493 1.791225 19 1 0 -1.831721 2.635722 0.303642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406316 0.000000 3 O 1.406126 2.628114 0.000000 4 C 3.991332 4.953929 3.866892 0.000000 5 C 3.983279 4.840039 3.657521 1.346786 0.000000 6 C 3.824517 4.270568 3.802472 2.469894 1.473578 7 C 3.629800 3.734836 4.139834 2.875568 2.526255 8 C 3.646842 3.932620 4.322546 2.438143 2.831788 9 C 3.826782 4.525421 4.209752 1.458080 2.437502 10 H 4.604338 5.721117 4.300815 1.088703 2.133469 11 H 4.589940 5.538005 3.943261 2.130139 1.090794 12 H 4.078269 4.085450 5.005633 3.442344 3.922050 13 H 4.372920 5.097108 4.822893 2.183539 3.392750 14 C 4.520541 4.809966 4.317085 3.675135 2.441629 15 H 4.910146 4.896337 4.883680 4.600820 3.452281 16 H 5.083540 5.529934 4.587599 4.043769 2.701645 17 C 4.169552 3.803279 4.873486 4.218391 3.780056 18 H 4.546743 3.957795 5.481005 4.878736 4.663803 19 H 4.660619 4.195262 5.217788 4.919219 4.219579 6 7 8 9 10 6 C 0.000000 7 C 1.487016 0.000000 8 C 2.526263 1.473473 0.000000 9 C 2.875139 2.469607 1.346934 0.000000 10 H 3.470848 3.962841 3.393879 2.184480 0.000000 11 H 2.187946 3.498698 3.922481 3.441751 2.492643 12 H 3.497908 2.186902 1.090376 2.130751 4.306715 13 H 3.962392 3.470978 2.134120 1.088771 2.458439 14 C 1.343483 2.485680 3.780081 4.218034 4.572681 15 H 2.141098 2.770788 4.219714 4.918952 5.560322 16 H 2.136952 3.486046 4.663007 4.877186 4.763827 17 C 2.485687 1.343471 2.441419 3.674866 5.304874 18 H 3.486656 2.137889 2.702930 4.045059 5.937495 19 H 2.770622 2.141152 3.452261 4.600588 6.002443 11 12 13 14 15 11 H 0.000000 12 H 5.012685 0.000000 13 H 4.305239 2.494645 0.000000 14 C 2.637515 4.657184 5.304476 0.000000 15 H 3.717780 4.922795 6.002325 1.080295 0.000000 16 H 2.436703 5.612366 5.935690 1.080180 1.800822 17 C 4.658092 2.636179 4.573060 2.941366 2.699306 18 H 5.613850 2.437143 4.766088 4.021585 3.722021 19 H 4.923644 3.716735 5.560710 2.698944 2.080225 16 17 18 19 16 H 0.000000 17 C 4.021437 0.000000 18 H 5.101623 1.080271 0.000000 19 H 3.721842 1.080582 1.800393 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 16 0 -2.232110 -0.194186 -0.026370 2 8 0 -2.531740 1.117935 -0.434149 3 8 0 -2.120815 -0.921255 1.172035 4 6 0 1.344582 -1.957541 -0.195440 5 6 0 1.516674 -1.180101 0.890747 6 6 0 1.466004 0.290884 0.819557 7 6 0 1.195743 0.896752 -0.511270 8 6 0 1.029692 -0.025245 -1.648580 9 6 0 1.099021 -1.362576 -1.503764 10 1 0 1.382502 -3.044090 -0.138443 11 1 0 1.697238 -1.610830 1.876496 12 1 0 0.850958 0.434839 -2.620844 13 1 0 0.981255 -2.041294 -2.346910 14 6 0 1.657380 1.025886 1.927751 15 1 0 1.633205 2.105801 1.943133 16 1 0 1.849195 0.595407 2.899699 17 6 0 1.097653 2.223292 -0.699902 18 1 0 0.894422 2.674273 -1.660266 19 1 0 1.204934 2.951324 0.091374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1838298 0.7195714 0.6696648 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 -4.218075985251 -0.366958440398 -0.049831571250 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 -4.218075985251 -0.366958440398 -0.049831571250 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 -4.218075985251 -0.366958440398 -0.049831571250 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 -4.218075985251 -0.366958440398 -0.049831571250 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -4.218075985251 -0.366958440398 -0.049831571250 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 -4.784295497632 2.112590623122 -0.820423396501 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 7 SP 3 bf 21 - 24 -4.784295497632 2.112590623122 -0.820423396501 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 8 SP 1 bf 25 - 28 -4.784295497632 2.112590623122 -0.820423396501 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 -4.784295497632 2.112590623122 -0.820423396501 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 -4.007760454917 -1.740920322662 2.214825177218 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 -4.007760454917 -1.740920322662 2.214825177218 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 -4.007760454917 -1.740920322662 2.214825177218 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 -4.007760454917 -1.740920322662 2.214825177218 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 2.540891801837 -3.699216628675 -0.369327678764 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 15 SP 3 bf 51 - 54 2.540891801837 -3.699216628675 -0.369327678764 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 16 SP 1 bf 55 - 58 2.540891801837 -3.699216628675 -0.369327678764 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 2.540891801837 -3.699216628675 -0.369327678764 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 2.866099244074 -2.230066845546 1.683267858281 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 2.866099244074 -2.230066845546 1.683267858281 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 2.866099244074 -2.230066845546 1.683267858281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 2.866099244074 -2.230066845546 1.683267858281 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 2.770345688689 0.549691400252 1.548737886041 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 23 SP 3 bf 81 - 84 2.770345688689 0.549691400252 1.548737886041 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 24 SP 1 bf 85 - 88 2.770345688689 0.549691400252 1.548737886041 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 2.770345688689 0.549691400252 1.548737886041 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 2.259626397131 1.694615036821 -0.966160354158 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 27 SP 3 bf 96 - 99 2.259626397131 1.694615036821 -0.966160354158 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 28 SP 1 bf 100 - 103 2.259626397131 1.694615036821 -0.966160354158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 2.259626397131 1.694615036821 -0.966160354158 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 30 S 6 bf 110 - 110 1.945836173719 -0.047705333692 -3.115364888191 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 31 SP 3 bf 111 - 114 1.945836173719 -0.047705333692 -3.115364888191 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 32 SP 1 bf 115 - 118 1.945836173719 -0.047705333692 -3.115364888191 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 33 D 1 bf 119 - 124 1.945836173719 -0.047705333692 -3.115364888191 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 34 S 6 bf 125 - 125 2.076848268294 -2.574894669331 -2.841702205237 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 35 SP 3 bf 126 - 129 2.076848268294 -2.574894669331 -2.841702205237 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 36 SP 1 bf 130 - 133 2.076848268294 -2.574894669331 -2.841702205237 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 37 D 1 bf 134 - 139 2.076848268294 -2.574894669331 -2.841702205237 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 38 S 3 bf 140 - 140 2.612550851352 -5.752495742011 -0.261619315632 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 39 S 1 bf 141 - 141 2.612550851352 -5.752495742011 -0.261619315632 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 40 S 3 bf 142 - 142 3.207315094669 -3.044028016013 3.546062921092 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 41 S 1 bf 143 - 143 3.207315094669 -3.044028016013 3.546062921092 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 S 3 bf 144 - 144 1.608077937956 0.821726277652 -4.952677088020 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 43 S 1 bf 145 - 145 1.608077937956 0.821726277652 -4.952677088020 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 146 - 146 1.854302981502 -3.857486974233 -4.435016700982 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 147 - 147 1.854302981502 -3.857486974233 -4.435016700982 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 3.131993474362 1.938643262646 3.642921118133 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 47 SP 3 bf 149 - 152 3.131993474362 1.938643262646 3.642921118133 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 48 SP 1 bf 153 - 156 3.131993474362 1.938643262646 3.642921118133 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 3.131993474362 1.938643262646 3.642921118133 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 3.086310554816 3.979386260738 3.671989037945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 3.086310554816 3.979386260738 3.671989037945 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 3.494471389686 1.125156252313 5.479637485663 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 3.494471389686 1.125156252313 5.479637485663 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 2.074263245226 4.201413283967 -1.322623393826 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 55 SP 3 bf 168 - 171 2.074263245226 4.201413283967 -1.322623393826 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 56 SP 1 bf 172 - 175 2.074263245226 4.201413283967 -1.322623393826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 2.074263245226 4.201413283967 -1.322623393826 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 1.690212731945 5.053644327058 -3.137447369019 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 1.690212731945 5.053644327058 -3.137447369019 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 2.276996082490 5.577193218526 0.172671869540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 2.276996082490 5.577193218526 0.172671869540 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 662.2956028175 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.165929518 A.U. after 16 cycles NFock= 16 Conv=0.57D-08 -V/T= 2.0062 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.06270 -19.20411 -19.20389 -10.20666 -10.20636 Alpha occ. eigenvalues -- -10.19684 -10.19592 -10.19543 -10.19455 -10.18630 Alpha occ. eigenvalues -- -10.18607 -8.10178 -6.06625 -6.06494 -6.05988 Alpha occ. eigenvalues -- -1.15373 -1.07334 -0.85843 -0.78381 -0.77143 Alpha occ. eigenvalues -- -0.70113 -0.64937 -0.61541 -0.59269 -0.56517 Alpha occ. eigenvalues -- -0.50596 -0.49320 -0.49177 -0.48814 -0.48278 Alpha occ. eigenvalues -- -0.47121 -0.42621 -0.42507 -0.40325 -0.38847 Alpha occ. eigenvalues -- -0.37947 -0.37711 -0.37282 -0.35211 -0.33227 Alpha occ. eigenvalues -- -0.29299 -0.28973 -0.28221 -0.19522 Alpha virt. eigenvalues -- -0.09430 -0.07083 0.01833 0.02316 0.04304 Alpha virt. eigenvalues -- 0.09636 0.11090 0.12059 0.15368 0.15941 Alpha virt. eigenvalues -- 0.16985 0.17053 0.17620 0.19453 0.21278 Alpha virt. eigenvalues -- 0.23770 0.26246 0.29057 0.29641 0.31894 Alpha virt. eigenvalues -- 0.32431 0.32957 0.34926 0.43288 0.46747 Alpha virt. eigenvalues -- 0.47922 0.48309 0.49888 0.52268 0.52687 Alpha virt. eigenvalues -- 0.56421 0.57325 0.58204 0.60100 0.62221 Alpha virt. eigenvalues -- 0.63457 0.64379 0.65174 0.65893 0.66449 Alpha virt. eigenvalues -- 0.66872 0.68094 0.68642 0.69734 0.71863 Alpha virt. eigenvalues -- 0.74939 0.77797 0.78682 0.80718 0.81910 Alpha virt. eigenvalues -- 0.82244 0.83308 0.84363 0.86775 0.89851 Alpha virt. eigenvalues -- 0.91244 0.92281 0.93457 0.94548 0.95384 Alpha virt. eigenvalues -- 0.97098 0.98418 1.00210 1.03291 1.04977 Alpha virt. eigenvalues -- 1.06200 1.08706 1.10396 1.12992 1.16492 Alpha virt. eigenvalues -- 1.18609 1.22909 1.24722 1.25892 1.31607 Alpha virt. eigenvalues -- 1.32794 1.34392 1.36312 1.39573 1.44475 Alpha virt. eigenvalues -- 1.44964 1.47402 1.47913 1.49886 1.55164 Alpha virt. eigenvalues -- 1.64944 1.70246 1.71423 1.72885 1.73110 Alpha virt. eigenvalues -- 1.73361 1.75866 1.77915 1.85102 1.88021 Alpha virt. eigenvalues -- 1.88541 1.91395 1.95019 1.96510 1.97932 Alpha virt. eigenvalues -- 1.98232 2.04309 2.04820 2.06924 2.11905 Alpha virt. eigenvalues -- 2.15649 2.17386 2.18443 2.19999 2.20163 Alpha virt. eigenvalues -- 2.26426 2.30583 2.32356 2.34363 2.35288 Alpha virt. eigenvalues -- 2.38889 2.53134 2.53876 2.60676 2.60994 Alpha virt. eigenvalues -- 2.67010 2.71561 2.75577 2.77954 2.79689 Alpha virt. eigenvalues -- 2.82995 2.84228 2.97272 3.18354 3.36427 Alpha virt. eigenvalues -- 3.61680 3.72921 3.92890 4.10617 4.10935 Alpha virt. eigenvalues -- 4.14923 4.16529 4.18203 4.36319 4.40143 Alpha virt. eigenvalues -- 4.71407 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.06270 -19.20411 -19.20389 -10.20666 -10.20636 1 1 S 1S 0.99612 0.00001 0.00001 0.00000 0.00000 2 2S 0.01485 -0.00010 -0.00011 0.00000 0.00001 3 2PX -0.00001 0.00000 -0.00002 0.00005 0.00000 4 2PY 0.00005 -0.00001 0.00004 0.00000 0.00000 5 2PZ 0.00007 0.00004 0.00000 -0.00001 0.00001 6 3S -0.02419 0.00067 0.00069 -0.00014 -0.00002 7 3PX -0.00005 0.00006 0.00000 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0.00000 0.00000 0.00000 163 15 H 1S 0.00009 -0.00072 0.00751 -0.00117 0.00001 164 2S 0.00006 -0.00071 0.00598 -0.00351 0.00000 165 16 H 1S 0.04616 -0.00067 -0.00093 0.00431 0.00009 166 2S 0.03989 -0.00046 -0.00256 0.00410 0.00002 167 17 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 168 2S -0.00021 0.00000 0.00000 0.00000 0.00000 169 2PX -0.00030 0.00000 0.00000 0.00000 0.00000 170 2PY -0.00120 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00082 0.00000 0.00000 0.00000 0.00000 172 3S -0.00692 0.00001 0.00005 -0.00006 0.00000 173 3PX -0.00138 0.00000 0.00000 0.00000 0.00001 174 3PY -0.00389 0.00000 0.00005 -0.00010 0.00000 175 3PZ 0.00051 0.00000 0.00000 0.00001 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00008 0.00000 0.00000 0.00000 0.00000 179 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ -0.00008 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00011 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00112 0.00000 0.00000 0.00000 0.00000 185 2S 0.00454 -0.00001 0.00003 -0.00004 0.00000 161 162 163 164 165 161 4XZ 0.00043 162 4YZ 0.00000 0.00093 163 15 H 1S 0.00000 0.00000 0.21617 164 2S 0.00000 0.00000 0.10392 0.13269 165 16 H 1S 0.00036 0.00233 -0.00060 -0.00861 0.21436 166 2S 0.00006 0.00046 -0.00882 -0.02619 0.10353 167 17 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2S 0.00000 0.00000 0.00000 0.00013 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00003 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00002 0.00000 171 2PZ 0.00000 0.00000 -0.00002 0.00035 0.00000 172 3S 0.00000 0.00002 0.00037 0.00400 0.00001 173 3PX 0.00000 0.00000 0.00002 0.00019 0.00000 174 3PY 0.00000 0.00000 0.00010 0.00033 0.00000 175 3PZ 0.00000 0.00003 -0.00006 0.00155 0.00001 176 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 177 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00000 179 4XY 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0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 -0.00206 0.03298 0.00351 0.01600 183 2S 0.00000 -0.00124 0.01691 0.00205 0.00830 184 19 H 1S 0.00001 -0.00204 0.03253 0.00103 0.04413 185 2S -0.00012 -0.00102 0.01491 0.00063 0.02499 171 172 173 174 175 171 2PZ 0.41508 172 3S 0.00000 0.35100 173 3PX 0.00000 0.00000 0.19409 174 3PY 0.00000 0.00000 0.00000 0.09764 175 3PZ 0.09536 0.00000 0.00000 0.00000 0.07188 176 4XX 0.00000 -0.00873 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00238 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00013 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.07986 0.03108 0.00190 0.01066 0.04320 183 2S 0.04753 0.00786 0.00169 0.00821 0.03966 184 19 H 1S 0.05511 0.02807 0.00048 0.02844 0.02794 185 2S 0.03272 -0.00336 0.00046 0.02486 0.02526 176 177 178 179 180 176 4XX 0.00094 177 4YY -0.00001 0.00067 178 4ZZ 0.00001 -0.00011 0.00119 179 4XY 0.00000 0.00000 0.00000 0.00055 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00012 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00067 -0.00100 0.00430 0.00009 0.00041 183 2S -0.00045 -0.00201 0.00343 0.00002 0.00006 184 19 H 1S -0.00071 0.00042 0.00146 0.00009 0.00006 185 2S -0.00063 0.00050 0.00096 0.00002 0.00000 181 182 183 184 185 181 4YZ 0.00169 182 18 H 1S 0.00235 0.21436 183 2S 0.00055 0.10332 0.13054 184 19 H 1S 0.00430 -0.00060 -0.00880 0.21617 185 2S 0.00093 -0.00856 -0.02602 0.10374 0.13210 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98967 3 2PX 1.98807 4 2PY 1.98877 5 2PZ 1.98934 6 3S 1.45504 7 3PX 0.74906 8 3PY 0.84359 9 3PZ 0.89035 10 4S 0.59555 11 4PX 0.20397 12 4PY 0.08199 13 4PZ 0.12083 14 5XX 0.01621 15 5YY 0.05263 16 5ZZ 0.03276 17 5XY 0.07482 18 5XZ 0.05157 19 5YZ 0.17051 20 2 O 1S 1.99278 21 2S 0.94782 22 2PX 0.87408 23 2PY 1.00542 24 2PZ 0.97254 25 3S 0.91793 26 3PX 0.59186 27 3PY 0.40778 28 3PZ 0.62571 29 4XX -0.00320 30 4YY 0.01339 31 4ZZ -0.00417 32 4XY 0.01055 33 4XZ 0.00172 34 4YZ 0.01045 35 3 O 1S 1.99278 36 2S 0.94814 37 2PX 0.86924 38 2PY 0.92987 39 2PZ 1.05242 40 3S 0.91791 41 3PX 0.60031 42 3PY 0.56399 43 3PZ 0.45869 44 4XX -0.00427 45 4YY 0.00198 46 4ZZ 0.00913 47 4XY 0.00370 48 4XZ 0.00885 49 4YZ 0.00945 50 4 C 1S 1.99190 51 2S 0.70919 52 2PX 0.57162 53 2PY 0.75233 54 2PZ 0.74883 55 3S 0.52083 56 3PX 0.42351 57 3PY 0.23045 58 3PZ 0.17916 59 4XX -0.02362 60 4YY 0.01488 61 4ZZ 0.00023 62 4XY 0.00235 63 4XZ 0.00626 64 4YZ 0.00994 65 5 C 1S 1.99192 66 2S 0.71022 67 2PX 0.57139 68 2PY 0.73448 69 2PZ 0.76048 70 3S 0.52571 71 3PX 0.41509 72 3PY 0.21738 73 3PZ 0.22443 74 4XX -0.02352 75 4YY 0.00260 76 4ZZ 0.01133 77 4XY 0.00517 78 4XZ 0.00397 79 4YZ 0.01114 80 6 C 1S 1.99195 81 2S 0.71345 82 2PX 0.57546 83 2PY 0.74698 84 2PZ 0.75338 85 3S 0.46433 86 3PX 0.37732 87 3PY 0.10827 88 3PZ 0.07913 89 4XX -0.02269 90 4YY 0.00263 91 4ZZ 0.00333 92 4XY 0.00571 93 4XZ 0.00663 94 4YZ 0.01192 95 7 C 1S 1.99198 96 2S 0.71250 97 2PX 0.57593 98 2PY 0.77968 99 2PZ 0.72101 100 3S 0.46963 101 3PX 0.37876 102 3PY 0.05556 103 3PZ 0.13378 104 4XX -0.02293 105 4YY 0.00235 106 4ZZ 0.00048 107 4XY 0.00781 108 4XZ 0.00467 109 4YZ 0.01491 110 8 C 1S 1.99195 111 2S 0.70889 112 2PX 0.57254 113 2PY 0.77185 114 2PZ 0.72318 115 3S 0.53197 116 3PX 0.41841 117 3PY 0.19641 118 3PZ 0.24642 119 4XX -0.02378 120 4YY 0.00268 121 4ZZ 0.00835 122 4XY 0.00701 123 4XZ 0.00223 124 4YZ 0.01383 125 9 C 1S 1.99192 126 2S 0.70961 127 2PX 0.56753 128 2PY 0.77318 129 2PZ 0.73017 130 3S 0.52284 131 3PX 0.42289 132 3PY 0.19039 133 3PZ 0.21919 134 4XX -0.02373 135 4YY 0.00503 136 4ZZ 0.00517 137 4XY 0.00562 138 4XZ 0.00332 139 4YZ 0.01463 140 10 H 1S 0.53180 141 2S 0.33268 142 11 H 1S 0.53128 143 2S 0.33394 144 12 H 1S 0.53131 145 2S 0.33429 146 13 H 1S 0.53187 147 2S 0.33274 148 14 C 1S 1.99170 149 2S 0.70290 150 2PX 0.56602 151 2PY 0.75053 152 2PZ 0.75309 153 3S 0.61678 154 3PX 0.45046 155 3PY 0.29698 156 3PZ 0.29587 157 4XX -0.02454 158 4YY 0.01339 159 4ZZ 0.01042 160 4XY 0.00167 161 4XZ 0.00354 162 4YZ 0.00813 163 15 H 1S 0.53288 164 2S 0.31807 165 16 H 1S 0.53032 166 2S 0.31806 167 17 C 1S 1.99170 168 2S 0.70320 169 2PX 0.56484 170 2PY 0.77052 171 2PZ 0.73379 172 3S 0.61598 173 3PX 0.44778 174 3PY 0.28150 175 3PZ 0.31018 176 4XX -0.02460 177 4YY 0.00779 178 4ZZ 0.01041 179 4XY 0.00466 180 4XZ 0.00079 181 4YZ 0.01363 182 18 H 1S 0.53026 183 2S 0.31744 184 19 H 1S 0.53279 185 2S 0.31765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.913779 0.184130 0.184027 -0.000057 0.000748 0.001639 2 O 0.184130 8.183620 -0.003141 0.000018 -0.000002 -0.000248 3 O 0.184027 -0.003141 8.180782 0.000142 0.000710 0.000221 4 C -0.000057 0.000018 0.000142 4.917869 0.576538 -0.012082 5 C 0.000748 -0.000002 0.000710 0.576538 5.036715 0.396888 6 C 0.001639 -0.000248 0.000221 -0.012082 0.396888 4.634000 7 C 0.001653 0.000221 -0.000196 -0.034367 -0.012042 0.397758 8 C 0.003831 -0.000204 -0.000103 -0.022629 -0.062302 -0.012912 9 C 0.002707 -0.000082 -0.000128 0.428435 -0.021997 -0.034348 10 H 0.000000 0.000000 -0.000001 0.357110 -0.035609 0.003354 11 H 0.000019 0.000000 -0.000001 -0.043836 0.356303 -0.040846 12 H 0.000095 0.000000 0.000000 0.004601 0.000250 0.004539 13 H 0.000027 -0.000001 0.000000 -0.042249 0.004553 0.000715 14 C 0.000395 -0.000009 -0.000125 0.009200 -0.088879 0.579132 15 H 0.000004 -0.000001 0.000000 -0.000275 0.005217 -0.009728 16 H 0.000000 0.000000 -0.000002 0.000195 -0.008009 -0.017978 17 C 0.000372 0.000372 -0.000004 -0.000803 0.012983 -0.064091 18 H 0.000015 -0.000003 0.000000 0.000021 -0.000176 0.004198 19 H 0.000008 -0.000002 0.000000 0.000021 -0.000115 -0.012418 7 8 9 10 11 12 1 S 0.001653 0.003831 0.002707 0.000000 0.000019 0.000095 2 O 0.000221 -0.000204 -0.000082 0.000000 0.000000 0.000000 3 O -0.000196 -0.000103 -0.000128 -0.000001 -0.000001 0.000000 4 C -0.034367 -0.022629 0.428435 0.357110 -0.043836 0.004601 5 C -0.012042 -0.062302 -0.021997 -0.035609 0.356303 0.000250 6 C 0.397758 -0.012912 -0.034348 0.003354 -0.040846 0.004539 7 C 4.645313 0.394671 -0.013177 0.000711 0.004528 -0.040944 8 C 0.394671 5.053976 0.572595 0.004564 0.000261 0.356723 9 C -0.013177 0.572595 4.920921 -0.042709 0.004645 -0.044376 10 H 0.000711 0.004564 -0.042709 0.588024 -0.005883 -0.000181 11 H 0.004528 0.000261 0.004645 -0.005883 0.593212 0.000016 12 H -0.040944 0.356723 -0.044376 -0.000181 0.000016 0.593693 13 H 0.003360 -0.036548 0.356945 -0.004682 -0.000183 -0.005863 14 C -0.064646 0.013069 -0.000818 -0.000211 -0.009802 -0.000123 15 H -0.012474 -0.000113 0.000021 0.000003 0.000020 -0.000009 16 H 0.004224 -0.000178 0.000021 -0.000015 0.006897 0.000002 17 C 0.579610 -0.089966 0.009181 0.000008 -0.000123 -0.009726 18 H -0.018274 -0.008008 0.000200 0.000000 0.000002 0.006892 19 H -0.009808 0.005228 -0.000276 0.000000 -0.000009 0.000018 13 14 15 16 17 18 1 S 0.000027 0.000395 0.000004 0.000000 0.000372 0.000015 2 O -0.000001 -0.000009 -0.000001 0.000000 0.000372 -0.000003 3 O 0.000000 -0.000125 0.000000 -0.000002 -0.000004 0.000000 4 C -0.042249 0.009200 -0.000275 0.000195 -0.000803 0.000021 5 C 0.004553 -0.088879 0.005217 -0.008009 0.012983 -0.000176 6 C 0.000715 0.579132 -0.009728 -0.017978 -0.064091 0.004198 7 C 0.003360 -0.064646 -0.012474 0.004224 0.579610 -0.018274 8 C -0.036548 0.013069 -0.000113 -0.000178 -0.089966 -0.008008 9 C 0.356945 -0.000818 0.000021 0.000021 0.009181 0.000200 10 H -0.004682 -0.000211 0.000003 -0.000015 0.000008 0.000000 11 H -0.000183 -0.009802 0.000020 0.006897 -0.000123 0.000002 12 H -0.005863 -0.000123 -0.000009 0.000002 -0.009726 0.006892 13 H 0.588749 0.000008 0.000000 0.000000 -0.000211 -0.000015 14 C 0.000008 5.336621 0.342325 0.354832 -0.041169 0.000198 15 H 0.000000 0.342325 0.556708 -0.044224 0.006981 -0.000122 16 H 0.000000 0.354832 -0.044224 0.552531 0.000201 0.000001 17 C -0.000211 -0.041169 0.006981 0.000201 5.330782 0.355211 18 H -0.000015 0.000198 -0.000122 0.000001 0.355211 0.551529 19 H 0.000003 0.006955 0.006614 -0.000121 0.342564 -0.043975 19 1 S 0.000008 2 O -0.000002 3 O 0.000000 4 C 0.000021 5 C -0.000115 6 C -0.012418 7 C -0.009808 8 C 0.005228 9 C -0.000276 10 H 0.000000 11 H -0.000009 12 H 0.000018 13 H 0.000003 14 C 0.006955 15 H 0.006614 16 H -0.000121 17 C 0.342564 18 H -0.043975 19 H 0.555748 Mulliken charges: 1 1 S 0.706607 2 O -0.364672 3 O -0.362182 4 C -0.137853 5 C -0.161775 6 C 0.182206 7 C 0.173880 8 C -0.171953 9 C -0.137760 10 H 0.135518 11 H 0.134782 12 H 0.134392 13 H 0.135394 14 C -0.436953 15 H 0.149051 16 H 0.151621 17 C -0.432174 18 H 0.152304 19 H 0.149567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.706607 2 O -0.364672 3 O -0.362182 4 C -0.002335 5 C -0.026994 6 C 0.182206 7 C 0.173880 8 C -0.037561 9 C -0.002366 14 C -0.136281 17 C -0.130303 Electronic spatial extent (au): = 1982.5417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6061 Y= -0.3820 Z= -0.4815 Tot= 0.8632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.9896 YY= -66.1901 ZZ= -66.4020 XY= 1.3069 XZ= 2.3522 YZ= 2.2425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4624 YY= 2.3371 ZZ= 2.1253 XY= 1.3069 XZ= 2.3522 YZ= 2.2425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -51.7197 YYY= -2.2631 ZZZ= 0.0004 XYY= 3.2486 XXY= -7.1710 XXZ= 4.7504 XZZ= 0.2956 YZZ= 1.9189 YYZ= -1.1226 XYZ= -3.7249 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.6130 YYYY= -671.0643 ZZZZ= -550.3219 XXXY= 14.9474 XXXZ= 0.0839 YYYX= -0.3875 YYYZ= 3.5508 ZZZX= 12.5533 ZZZY= -5.9667 XXYY= -348.4650 XXZZ= -315.3557 YYZZ= -203.0140 XXYZ= 7.7255 YYXZ= 1.7547 ZZXY= -5.6923 N-N= 6.622956028175D+02 E-N=-3.340999228409D+03 KE= 8.528422277706D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.062701 120.981116 2 O -19.204109 29.027591 3 O -19.203891 29.027588 4 O -10.206661 15.878059 5 O -10.206355 15.884638 6 O -10.196837 15.874266 7 O -10.195917 15.886145 8 O -10.195425 15.874871 9 O -10.194554 15.887512 10 O -10.186295 15.878446 11 O -10.186071 15.878398 12 O -8.101781 18.516676 13 O -6.066251 17.488904 14 O -6.064941 17.528802 15 O -6.059882 17.529599 16 O -1.153733 2.866069 17 O -1.073341 3.017852 18 O -0.858427 1.483768 19 O -0.783805 1.568733 20 O -0.771434 1.591430 21 O -0.701127 1.638788 22 O -0.649368 1.434511 23 O -0.615409 3.147216 24 O -0.592694 1.333199 25 O -0.565171 1.437886 26 O -0.505958 1.067273 27 O -0.493196 2.001489 28 O -0.491770 2.784642 29 O -0.488136 2.069915 30 O -0.482785 1.163550 31 O -0.471207 1.380046 32 O -0.426210 1.234148 33 O -0.425066 1.377458 34 O -0.403251 1.163082 35 O -0.388467 1.280853 36 O -0.379475 2.098588 37 O -0.377113 1.137061 38 O -0.372818 2.298630 39 O -0.352109 1.473450 40 O -0.332270 1.367458 41 O -0.292992 1.478007 42 O -0.289733 1.782315 43 O -0.282213 1.383524 44 O -0.195225 1.217561 45 V -0.094296 2.643336 46 V -0.070834 1.288470 47 V 0.018335 2.446466 48 V 0.023161 1.476537 49 V 0.043042 1.458659 50 V 0.096360 0.929069 51 V 0.110898 1.039345 52 V 0.120586 0.991656 53 V 0.153677 1.176094 54 V 0.159411 1.481518 55 V 0.169845 1.197726 56 V 0.170532 1.561838 57 V 0.176196 1.174603 58 V 0.194528 1.258028 59 V 0.212781 1.284937 60 V 0.237702 1.795474 61 V 0.262463 2.175188 62 V 0.290567 1.512755 63 V 0.296408 1.827380 64 V 0.318942 2.244319 65 V 0.324310 1.523310 66 V 0.329572 1.585675 67 V 0.349257 1.577655 68 V 0.432880 1.650737 69 V 0.467473 3.011562 70 V 0.479218 2.101087 71 V 0.483088 2.803516 72 V 0.498882 1.768735 73 V 0.522677 1.995662 74 V 0.526874 1.907884 75 V 0.564215 2.051987 76 V 0.573246 2.150904 77 V 0.582044 2.279373 78 V 0.601000 2.014709 79 V 0.622207 2.125864 80 V 0.634569 2.030798 81 V 0.643786 2.205783 82 V 0.651743 2.252055 83 V 0.658933 2.299606 84 V 0.664493 2.362341 85 V 0.668715 2.214427 86 V 0.680939 2.371696 87 V 0.686421 2.326597 88 V 0.697343 2.686777 89 V 0.718629 2.423831 90 V 0.749391 2.383719 91 V 0.777975 2.425542 92 V 0.786819 2.653153 93 V 0.807178 2.307915 94 V 0.819101 2.618410 95 V 0.822440 2.850691 96 V 0.833082 2.716989 97 V 0.843633 2.770891 98 V 0.867746 2.745337 99 V 0.898510 2.557383 100 V 0.912436 2.790012 101 V 0.922809 2.678860 102 V 0.934573 2.903554 103 V 0.945478 2.686119 104 V 0.953843 2.720288 105 V 0.970981 2.789630 106 V 0.984178 2.912325 107 V 1.002105 2.748114 108 V 1.032906 2.634788 109 V 1.049772 2.251769 110 V 1.061998 2.662735 111 V 1.087060 2.622057 112 V 1.103956 4.108217 113 V 1.129919 2.410384 114 V 1.164916 2.486545 115 V 1.186092 2.708972 116 V 1.229088 4.156815 117 V 1.247224 2.380875 118 V 1.258918 2.433795 119 V 1.316068 2.554979 120 V 1.327939 2.513015 121 V 1.343920 2.543041 122 V 1.363118 2.571683 123 V 1.395732 2.574051 124 V 1.444751 2.598116 125 V 1.449641 2.588045 126 V 1.474023 2.717781 127 V 1.479132 2.632335 128 V 1.498857 2.705146 129 V 1.551636 2.816037 130 V 1.649438 2.778992 131 V 1.702463 2.846146 132 V 1.714233 3.066618 133 V 1.728853 2.833499 134 V 1.731100 2.832969 135 V 1.733609 3.067349 136 V 1.758661 2.869801 137 V 1.779150 2.906271 138 V 1.851021 2.997952 139 V 1.880207 3.071480 140 V 1.885408 3.278068 141 V 1.913946 3.401583 142 V 1.950190 3.348183 143 V 1.965101 3.477665 144 V 1.979323 3.417182 145 V 1.982323 3.443401 146 V 2.043088 3.464771 147 V 2.048198 3.320449 148 V 2.069238 3.465216 149 V 2.119055 3.468404 150 V 2.156488 3.504899 151 V 2.173857 3.683892 152 V 2.184434 3.707332 153 V 2.199987 3.436879 154 V 2.201629 3.614500 155 V 2.264257 3.502788 156 V 2.305827 3.566660 157 V 2.323558 3.789838 158 V 2.343634 3.590365 159 V 2.352881 3.780915 160 V 2.388891 3.837142 161 V 2.531342 3.955361 162 V 2.538762 4.140974 163 V 2.606765 4.101341 164 V 2.609945 3.890803 165 V 2.670103 4.491240 166 V 2.715609 4.290501 167 V 2.755769 4.803322 168 V 2.779538 4.565690 169 V 2.796889 5.154381 170 V 2.829954 4.600032 171 V 2.842278 4.678190 172 V 2.972723 4.841957 173 V 3.183536 4.953306 174 V 3.364267 5.200352 175 V 3.616802 10.009107 176 V 3.729214 10.319426 177 V 3.928901 12.776388 178 V 4.106167 10.206536 179 V 4.109354 10.192281 180 V 4.149226 10.151038 181 V 4.165293 10.103772 182 V 4.182028 10.141740 183 V 4.363194 10.144097 184 V 4.401434 10.159406 185 V 4.714074 10.448375 Total kinetic energy from orbitals= 8.528422277706D+02 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 16 0.039153410 -0.070025508 0.113764296 2 8 -0.006442128 0.089111237 -0.028084251 3 8 -0.031738136 -0.018969232 -0.086059267 4 6 0.003723910 -0.000509511 0.006002789 5 6 -0.004888823 0.005169266 -0.006407144 6 6 0.002733658 -0.011189290 0.001382249 7 6 0.004942865 -0.006696475 0.007450208 8 6 -0.002353181 0.009839226 -0.000643539 9 6 -0.000957761 -0.007540269 -0.002624089 10 1 -0.001875739 0.001218270 -0.002553146 11 1 0.001363397 0.000330600 0.002470179 12 1 -0.000105183 -0.002226128 -0.001170863 13 1 -0.000018009 0.003496830 0.000382445 14 6 -0.006426604 0.003298648 -0.008790990 15 1 0.000912158 0.003883493 0.002625031 16 1 0.000437964 -0.007349388 -0.001208402 17 6 -0.000144614 0.011578120 0.001481796 18 1 0.004037421 -0.002383743 0.005820007 19 1 -0.002354605 -0.001036148 -0.003837307 ------------------------------------------------------------------- Cartesian Forces: Max 0.113764296 RMS 0.025803433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076607849 RMS 0.012266891 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 --- 0.01004 0.01230 0.01463 0.02064 0.02429 Eigenvalues --- 0.02612 0.02713 0.02836 0.02836 0.02837 Eigenvalues --- 0.02837 0.02838 0.03386 0.03980 0.04204 Eigenvalues --- 0.04818 0.06071 0.08059 0.09107 0.11151 Eigenvalues --- 0.12611 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.17105 0.19256 Eigenvalues --- 0.20395 0.21819 0.25000 0.30039 0.31822 Eigenvalues --- 0.34247 0.34721 0.34769 0.34955 0.34963 Eigenvalues --- 0.35601 0.35924 0.35959 0.35962 0.35973 Eigenvalues --- 0.51223 0.53881 0.56432 0.56434 1.09518 Eigenvalues --- 1.13304 RFO step: Lambda=-4.44645009D-02 EMin= 1.00447287D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.03838574 RMS(Int)= 0.00489001 Iteration 2 RMS(Cart)= 0.00506755 RMS(Int)= 0.00160599 Iteration 3 RMS(Cart)= 0.00005493 RMS(Int)= 0.00160484 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00160484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65755 0.07544 0.00000 0.06224 0.06555 2.72310 R2 2.65719 0.07661 0.00000 0.06171 0.06277 2.71996 R3 6.85933 -0.00221 0.00000 0.02587 0.02639 6.88572 R4 6.89153 -0.01249 0.00000 -0.05990 -0.05873 6.83281 R5 7.05782 0.01291 0.00000 0.01119 0.00765 7.06546 R6 6.91171 0.00184 0.00000 0.03073 0.03199 6.94370 R7 2.54506 0.00712 0.00000 0.00612 0.00643 2.55149 R8 2.75537 0.00527 0.00000 0.00171 0.00154 2.75691 R9 2.05735 -0.00154 0.00000 -0.00360 -0.00360 2.05375 R10 2.78466 -0.00413 0.00000 -0.01474 -0.01622 2.76843 R11 2.06130 -0.00257 0.00000 -0.00603 -0.00603 2.05527 R12 2.81005 0.01043 0.00000 0.02199 0.02108 2.83113 R13 2.53881 0.00812 0.00000 0.01227 0.01227 2.55108 R14 2.78446 -0.00457 0.00000 -0.01238 -0.01221 2.77225 R15 2.53879 0.00815 0.00000 0.01231 0.01231 2.55110 R16 2.54534 0.00536 0.00000 0.00598 0.00548 2.55082 R17 2.06051 -0.00213 0.00000 -0.00501 -0.00501 2.05550 R18 2.05748 -0.00145 0.00000 -0.00339 -0.00339 2.05409 R19 2.04146 0.00343 0.00000 0.00781 0.00781 2.04928 R20 2.04124 0.00465 0.00000 0.01057 0.01057 2.05182 R21 2.04142 0.00455 0.00000 0.01035 0.01035 2.05177 R22 2.04200 0.00319 0.00000 0.00726 0.00726 2.04926 A1 2.41348 -0.04198 0.00000 -0.24777 -0.24684 2.16664 A2 1.58916 0.01039 0.00000 0.05487 0.05045 1.63961 A3 1.76656 0.00185 0.00000 -0.01056 -0.01396 1.75260 A4 1.90951 0.00556 0.00000 0.02006 0.01600 1.92551 A5 1.62058 -0.01406 0.00000 -0.01876 -0.01700 1.60358 A6 2.10556 0.00051 0.00000 0.00118 0.00149 2.10705 A7 2.12874 -0.00336 0.00000 -0.01459 -0.01474 2.11400 A8 2.04888 0.00285 0.00000 0.01340 0.01325 2.06213 A9 1.54659 0.00197 0.00000 0.00010 0.00026 1.54685 A10 1.46949 0.00660 0.00000 0.00507 0.00374 1.47324 A11 1.69418 -0.00629 0.00000 0.00080 0.00178 1.69596 A12 2.13280 -0.00102 0.00000 0.00115 0.00143 2.13423 A13 2.12004 0.00228 0.00000 0.00167 0.00132 2.12136 A14 2.03033 -0.00124 0.00000 -0.00279 -0.00274 2.02759 A15 2.04453 0.00112 0.00000 -0.00201 -0.00260 2.04193 A16 2.09598 -0.00794 0.00000 -0.02204 -0.02175 2.07424 A17 2.14267 0.00682 0.00000 0.02404 0.02433 2.16700 A18 1.50036 0.00140 0.00000 0.01323 0.01429 1.51465 A19 1.81994 0.00364 0.00000 0.01110 0.00868 1.82861 A20 1.75894 -0.00072 0.00000 -0.03186 -0.03530 1.72364 A21 1.51128 0.01200 0.00000 0.03642 0.03538 1.54667 A22 1.44200 -0.00930 0.00000 -0.00989 -0.00521 1.43679 A23 2.04465 -0.00039 0.00000 0.00087 0.00170 2.04635 A24 2.14270 0.00641 0.00000 0.02307 0.02203 2.16473 A25 2.09583 -0.00601 0.00000 -0.02394 -0.02374 2.07209 A26 1.52299 -0.00349 0.00000 -0.01223 -0.01094 1.51206 A27 1.84375 0.00010 0.00000 -0.00885 -0.01039 1.83336 A28 2.13233 0.00178 0.00000 0.00041 0.00010 2.13243 A29 2.02940 -0.00552 0.00000 -0.00443 -0.00426 2.02514 A30 2.12145 0.00374 0.00000 0.00398 0.00407 2.12552 A31 2.10631 -0.00202 0.00000 -0.00168 -0.00227 2.10403 A32 2.04734 0.00429 0.00000 0.01563 0.01592 2.06327 A33 2.12952 -0.00228 0.00000 -0.01394 -0.01364 2.11589 A34 2.15970 -0.00054 0.00000 -0.00242 -0.00242 2.15729 A35 2.15254 -0.00569 0.00000 -0.02560 -0.02560 2.12694 A36 1.97094 0.00623 0.00000 0.02802 0.02802 1.99895 A37 2.15408 -0.00579 0.00000 -0.02603 -0.02603 2.12805 A38 2.15938 -0.00052 0.00000 -0.00235 -0.00235 2.15704 A39 1.96969 0.00631 0.00000 0.02838 0.02838 1.99807 D1 -1.90574 0.00604 0.00000 0.04773 0.03724 -1.86850 D2 -0.29320 -0.00501 0.00000 -0.04227 -0.04063 -0.33383 D3 0.10336 -0.00627 0.00000 -0.05423 -0.05445 0.04891 D4 -0.09423 0.01047 0.00000 0.07616 0.07485 -0.01938 D5 -2.23774 0.00318 0.00000 0.04800 0.04732 -2.19042 D6 -2.89875 -0.02869 0.00000 -0.16840 -0.16969 -3.06845 D7 -0.76866 -0.02582 0.00000 -0.16897 -0.16976 -0.93842 D8 0.88967 0.01137 0.00000 0.07834 0.07862 0.96829 D9 3.01976 0.01424 0.00000 0.07778 0.07856 3.09832 D10 -1.16103 0.00852 0.00000 0.06937 0.06863 -1.09239 D11 0.97813 0.00660 0.00000 0.07004 0.06970 1.04783 D12 3.00077 0.00627 0.00000 0.06763 0.06718 3.06795 D13 1.43666 0.00895 0.00000 0.00203 0.00045 1.43711 D14 0.00107 -0.00026 0.00000 -0.00392 -0.00400 -0.00294 D15 3.13734 0.00290 0.00000 0.00312 0.00277 3.14012 D16 -1.70569 0.00644 0.00000 0.00008 -0.00115 -1.70684 D17 -3.14129 -0.00277 0.00000 -0.00587 -0.00560 3.13630 D18 -0.00501 0.00039 0.00000 0.00117 0.00118 -0.00383 D19 -0.00881 0.00071 0.00000 -0.00678 -0.00726 -0.01608 D20 3.12741 -0.00134 0.00000 -0.00438 -0.00428 3.12313 D21 3.13351 0.00311 0.00000 -0.00491 -0.00570 3.12780 D22 -0.01346 0.00106 0.00000 -0.00251 -0.00271 -0.01617 D23 -1.46371 -0.00598 0.00000 0.00528 0.00623 -1.45748 D24 1.67579 -0.00430 0.00000 0.00174 0.00219 1.67799 D25 0.01419 0.00077 0.00000 0.00847 0.00872 0.02291 D26 -3.12949 0.00245 0.00000 0.00493 0.00468 -3.12481 D27 -3.12234 -0.00224 0.00000 0.00175 0.00227 -3.12007 D28 0.01716 -0.00057 0.00000 -0.00178 -0.00177 0.01540 D29 1.29480 -0.00480 0.00000 -0.03008 -0.02937 1.26542 D30 1.57893 0.01159 0.00000 0.02214 0.01922 1.59815 D31 -0.02147 -0.00167 0.00000 -0.00313 -0.00308 -0.02455 D32 3.11678 0.00104 0.00000 -0.00616 -0.00697 3.10981 D33 -1.84465 -0.00651 0.00000 -0.02638 -0.02504 -1.86968 D34 -1.56052 0.00989 0.00000 0.02584 0.02355 -1.53696 D35 3.12227 -0.00337 0.00000 0.00057 0.00126 3.12353 D36 -0.02267 -0.00066 0.00000 -0.00246 -0.00263 -0.02530 D37 3.14136 -0.00105 0.00000 -0.00025 0.00006 3.14142 D38 -0.00349 -0.00090 0.00000 0.00172 0.00202 -0.00147 D39 -0.00244 0.00071 0.00000 -0.00402 -0.00433 -0.00677 D40 3.13589 0.00087 0.00000 -0.00206 -0.00237 3.13352 D41 -1.73680 -0.00312 0.00000 0.01006 0.01371 -1.72309 D42 1.40939 -0.00301 0.00000 0.02032 0.02382 1.43321 D43 0.01500 0.00218 0.00000 -0.00714 -0.00775 0.00726 D44 -3.12199 0.00229 0.00000 0.00312 0.00237 -3.11963 D45 -3.12334 -0.00048 0.00000 -0.00429 -0.00416 -3.12750 D46 0.02285 -0.00037 0.00000 0.00597 0.00595 0.02881 D47 -1.48510 0.00552 0.00000 0.03378 0.03453 -1.45058 D48 1.64721 0.00558 0.00000 0.03449 0.03523 1.68244 D49 -1.42118 -0.00756 0.00000 -0.04195 -0.04316 -1.46434 D50 1.71113 -0.00751 0.00000 -0.04125 -0.04246 1.66868 D51 -3.13337 -0.00058 0.00000 0.00311 0.00376 -3.12961 D52 -0.00106 -0.00052 0.00000 0.00382 0.00447 0.00341 D53 0.00478 0.00222 0.00000 0.00005 -0.00013 0.00464 D54 3.13709 0.00228 0.00000 0.00076 0.00057 3.13766 D55 -1.28397 -0.00344 0.00000 -0.01615 -0.01629 -1.30026 D56 1.86325 -0.00131 0.00000 -0.01877 -0.01947 1.84378 D57 0.00023 -0.00173 0.00000 0.01224 0.01305 0.01328 D58 -3.13573 0.00039 0.00000 0.00963 0.00987 -3.12586 D59 3.13699 -0.00188 0.00000 0.00142 0.00234 3.13932 D60 0.00102 0.00025 0.00000 -0.00119 -0.00084 0.00019 Item Value Threshold Converged? Maximum Force 0.076608 0.000450 NO RMS Force 0.012267 0.000300 NO Maximum Displacement 0.242439 0.001800 NO RMS Displacement 0.040699 0.001200 NO Predicted change in Energy=-2.621320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.046477 0.193824 -0.757516 2 8 0 2.059183 1.634665 -0.774739 3 8 0 1.618851 -0.623468 -1.862448 4 6 0 -0.753936 -2.125952 0.820726 5 6 0 -1.496191 -1.534714 -0.139746 6 6 0 -1.756049 -0.092999 -0.151381 7 6 0 -1.133190 0.719083 0.942731 8 6 0 -0.344261 -0.001382 1.948040 9 6 0 -0.168712 -1.338918 1.900754 10 1 0 -0.577093 -3.198243 0.813667 11 1 0 -1.937548 -2.108275 -0.951606 12 1 0 0.081166 0.604463 2.744980 13 1 0 0.406989 -1.859047 2.662037 14 6 0 -2.524240 0.422408 -1.134573 15 1 0 -2.765707 1.476357 -1.217472 16 1 0 -2.951590 -0.200680 -1.914343 17 6 0 -1.249668 2.059880 1.048345 18 1 0 -0.774193 2.616145 1.850433 19 1 0 -1.809769 2.670386 0.348670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441001 0.000000 3 O 1.439341 2.544832 0.000000 4 C 3.964153 4.959978 3.884198 0.000000 5 C 3.989985 4.805088 3.674447 1.350190 0.000000 6 C 3.861200 4.234311 3.820876 2.466195 1.464992 7 C 3.643765 3.738883 4.152734 2.872793 2.526485 8 C 3.615766 3.983305 4.331353 2.439768 2.834944 9 C 3.784542 4.578644 4.227167 1.458893 2.442167 10 H 4.567039 5.729746 4.314305 1.086799 2.126280 11 H 4.605408 5.478571 3.960083 2.131293 1.087604 12 H 4.037146 4.166808 5.010058 3.443155 3.922471 13 H 4.312255 5.171770 4.844196 2.193037 3.402541 14 C 4.591936 4.754663 4.334612 3.667603 2.424230 15 H 5.001356 4.847746 4.904040 4.601968 3.440888 16 H 5.145342 5.456650 4.590247 4.002119 2.654623 17 C 4.196173 3.801702 4.888913 4.221226 3.793869 18 H 4.541499 3.985329 5.477886 4.852647 4.659584 19 H 4.714620 4.159755 5.243468 4.933809 4.244967 6 7 8 9 10 6 C 0.000000 7 C 1.498170 0.000000 8 C 2.531622 1.467012 0.000000 9 C 2.878057 2.466454 1.349836 0.000000 10 H 3.458872 3.958704 3.400137 2.192173 0.000000 11 H 2.175922 3.497064 3.922437 3.443348 2.480939 12 H 3.500103 2.176212 1.087726 2.133515 4.315536 13 H 3.963961 3.460480 2.127226 1.086977 2.485626 14 C 1.349974 2.517584 3.799265 4.226582 4.549300 15 H 2.149148 2.811593 4.250598 4.938977 5.546841 16 H 2.132826 3.509332 4.664321 4.857464 4.697410 17 C 2.516079 1.349985 2.424462 3.667001 5.306155 18 H 3.508670 2.133459 2.654395 4.001458 5.909385 19 H 2.808778 2.149012 3.441517 4.601799 6.014692 11 12 13 14 15 11 H 0.000000 12 H 5.009880 0.000000 13 H 4.314787 2.486348 0.000000 14 C 2.604235 4.676774 5.311440 0.000000 15 H 3.688647 4.956401 6.020093 1.084430 0.000000 16 H 2.365177 5.617397 5.913839 1.085775 1.825550 17 C 4.674023 2.601524 4.550441 3.011806 2.787974 18 H 5.614709 2.361930 4.699068 4.097000 3.831095 19 H 4.954053 3.685915 5.548103 2.786375 2.189138 16 17 18 19 16 H 0.000000 17 C 4.096850 0.000000 18 H 5.181611 1.085750 0.000000 19 H 3.829883 1.084424 1.825007 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 16 0 -2.237305 -0.225487 -0.102168 2 8 0 -2.513250 1.174549 -0.302758 3 8 0 -2.148335 -0.854289 1.189495 4 6 0 1.325985 -1.961968 -0.148094 5 6 0 1.503701 -1.159876 0.923390 6 6 0 1.474880 0.301208 0.820401 7 6 0 1.206995 0.882263 -0.534267 8 6 0 1.028344 -0.058814 -1.645385 9 6 0 1.090784 -1.396011 -1.472006 10 1 0 1.355911 -3.044001 -0.050929 11 1 0 1.678571 -1.567422 1.916470 12 1 0 0.856060 0.384643 -2.623553 13 1 0 0.970480 -2.079065 -2.308955 14 6 0 1.680393 1.036756 1.933578 15 1 0 1.675892 2.121108 1.945744 16 1 0 1.864351 0.575843 2.899303 17 6 0 1.114177 2.205745 -0.783745 18 1 0 0.907820 2.589515 -1.778225 19 1 0 1.228919 2.969282 -0.022286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1803068 0.7163842 0.6678597 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.5621772634 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.83D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.007944 -0.000031 0.003811 Ang= 1.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.192782526 A.U. after 15 cycles NFock= 15 Conv=0.82D-08 -V/T= 2.0066 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 16 0.016454184 -0.021126185 0.041742010 2 8 -0.004279523 0.028736641 -0.011519314 3 8 -0.011771746 -0.007651721 -0.030009957 4 6 0.001941425 0.000673698 0.004264466 5 6 -0.001109759 0.002266424 -0.000675306 6 6 0.001539734 -0.002733234 0.000792512 7 6 0.001000953 -0.001501709 0.001797109 8 6 -0.002549619 0.004231029 -0.001724938 9 6 -0.001041890 -0.005093538 -0.003876973 10 1 -0.000688331 0.000160890 -0.001180745 11 1 0.000948807 -0.001301592 0.001154837 12 1 0.000847352 -0.001892309 0.000441907 13 1 0.000394068 0.001335299 0.000310649 14 6 -0.003102282 0.003461740 -0.003311703 15 1 0.000915116 0.001039085 0.001716455 16 1 0.001231978 -0.002551216 0.000986211 17 6 -0.001086786 0.005712619 -0.000804586 18 1 0.001025320 -0.002385644 0.001479597 19 1 -0.000668999 -0.001380277 -0.001582230 ------------------------------------------------------------------- Cartesian Forces: Max 0.041742010 RMS 0.009135089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028609034 RMS 0.004166558 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= -2.69D-02 DEPred=-2.62D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 5.0454D-01 1.3314D+00 Trust test= 1.02D+00 RLast= 4.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01002 0.01230 0.01487 0.02053 0.02421 Eigenvalues --- 0.02624 0.02711 0.02836 0.02836 0.02836 Eigenvalues --- 0.02837 0.02847 0.03405 0.03971 0.04303 Eigenvalues --- 0.04875 0.06119 0.08111 0.09241 0.11131 Eigenvalues --- 0.12901 0.15787 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16274 0.17909 0.19306 Eigenvalues --- 0.20346 0.21900 0.25306 0.29959 0.31898 Eigenvalues --- 0.34423 0.34719 0.34769 0.34955 0.34963 Eigenvalues --- 0.35660 0.35925 0.35957 0.35967 0.36047 Eigenvalues --- 0.51225 0.53807 0.56352 0.56433 0.92726 Eigenvalues --- 1.12830 RFO step: Lambda=-9.00764386D-04 EMin= 1.00187092D-02 Quartic linear search produced a step of 0.41545. Iteration 1 RMS(Cart)= 0.01680185 RMS(Int)= 0.00122109 Iteration 2 RMS(Cart)= 0.00069279 RMS(Int)= 0.00091602 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00091602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72310 0.02627 0.02723 0.00649 0.03565 2.75875 R2 2.71996 0.02861 0.02608 0.00930 0.03594 2.75590 R3 6.88572 0.00001 0.01096 0.00758 0.01845 6.90417 R4 6.83281 -0.00426 -0.02440 -0.00569 -0.02943 6.80338 R5 7.06546 0.00367 0.00318 -0.01299 -0.01155 7.05391 R6 6.94370 0.00046 0.01329 0.00080 0.01490 6.95860 R7 2.55149 0.00175 0.00267 -0.00145 0.00141 2.55290 R8 2.75691 -0.00165 0.00064 -0.01306 -0.01250 2.74440 R9 2.05375 -0.00026 -0.00150 0.00071 -0.00079 2.05296 R10 2.76843 0.00033 -0.00674 0.00555 -0.00203 2.76640 R11 2.05527 -0.00056 -0.00250 0.00069 -0.00182 2.05346 R12 2.83113 -0.00013 0.00876 -0.01395 -0.00573 2.82540 R13 2.55108 0.00173 0.00510 -0.00139 0.00371 2.55479 R14 2.77225 -0.00116 -0.00507 0.00099 -0.00399 2.76826 R15 2.55110 0.00193 0.00511 -0.00092 0.00419 2.55529 R16 2.55082 0.00284 0.00228 0.00342 0.00542 2.55624 R17 2.05550 -0.00040 -0.00208 0.00085 -0.00123 2.05427 R18 2.05409 -0.00021 -0.00141 0.00081 -0.00060 2.05349 R19 2.04928 0.00067 0.00325 -0.00118 0.00207 2.05134 R20 2.05182 0.00027 0.00439 -0.00412 0.00028 2.05209 R21 2.05177 0.00032 0.00430 -0.00382 0.00048 2.05225 R22 2.04926 0.00059 0.00302 -0.00124 0.00178 2.05104 A1 2.16664 -0.01160 -0.10255 0.00065 -0.10141 2.06523 A2 1.63961 0.00223 0.02096 -0.00405 0.01421 1.65382 A3 1.75260 -0.00065 -0.00580 -0.00366 -0.01114 1.74146 A4 1.92551 0.00017 0.00665 -0.00715 -0.00263 1.92288 A5 1.60358 -0.00419 -0.00706 0.00252 -0.00368 1.59990 A6 2.10705 -0.00035 0.00062 -0.00494 -0.00418 2.10287 A7 2.11400 -0.00121 -0.00612 -0.00168 -0.00789 2.10610 A8 2.06213 0.00155 0.00551 0.00665 0.01206 2.07420 A9 1.54685 0.00104 0.00011 -0.00245 -0.00209 1.54476 A10 1.47324 0.00191 0.00155 -0.00048 0.00019 1.47343 A11 1.69596 -0.00221 0.00074 0.00086 0.00211 1.69808 A12 2.13423 0.00005 0.00060 0.00382 0.00458 2.13882 A13 2.12136 -0.00070 0.00055 -0.01503 -0.01467 2.10669 A14 2.02759 0.00065 -0.00114 0.01121 0.01008 2.03767 A15 2.04193 0.00056 -0.00108 0.00128 -0.00014 2.04179 A16 2.07424 0.00063 -0.00903 0.01647 0.00760 2.08184 A17 2.16700 -0.00119 0.01011 -0.01771 -0.00744 2.15956 A18 1.51465 0.00098 0.00594 0.00043 0.00696 1.52162 A19 1.82861 0.00101 0.00360 0.00119 0.00345 1.83206 A20 1.72364 -0.00005 -0.01467 -0.00092 -0.01767 1.70597 A21 1.54667 0.00371 0.01470 -0.00031 0.01359 1.56026 A22 1.43679 -0.00257 -0.00216 -0.00019 0.00037 1.43716 A23 2.04635 -0.00079 0.00071 -0.00500 -0.00383 2.04252 A24 2.16473 0.00020 0.00915 -0.01262 -0.00403 2.16069 A25 2.07209 0.00060 -0.00986 0.01760 0.00781 2.07990 A26 1.51206 -0.00087 -0.00454 -0.00387 -0.00757 1.50449 A27 1.83336 -0.00049 -0.00432 -0.00433 -0.00983 1.82353 A28 2.13243 0.00097 0.00004 0.00391 0.00377 2.13620 A29 2.02514 -0.00115 -0.00177 0.01197 0.01037 2.03551 A30 2.12552 0.00018 0.00169 -0.01579 -0.01411 2.11141 A31 2.10403 -0.00045 -0.00094 0.00125 -0.00004 2.10399 A32 2.06327 0.00163 0.00662 0.00333 0.01011 2.07338 A33 2.11589 -0.00119 -0.00567 -0.00459 -0.01008 2.10580 A34 2.15729 -0.00082 -0.00100 -0.00586 -0.00687 2.15042 A35 2.12694 -0.00265 -0.01064 -0.00873 -0.01936 2.10758 A36 1.99895 0.00348 0.01164 0.01459 0.02623 2.02518 A37 2.12805 -0.00260 -0.01081 -0.00802 -0.01884 2.10921 A38 2.15704 -0.00087 -0.00097 -0.00630 -0.00727 2.14976 A39 1.99807 0.00347 0.01179 0.01433 0.02612 2.02419 D1 -1.86850 0.00216 0.01547 0.01516 0.02492 -1.84358 D2 -0.33383 -0.00157 -0.01688 0.00277 -0.01318 -0.34701 D3 0.04891 -0.00206 -0.02262 0.00393 -0.01865 0.03026 D4 -0.01938 0.00300 0.03110 -0.00583 0.02451 0.00513 D5 -2.19042 0.00241 0.01966 0.00704 0.02632 -2.16410 D6 -3.06845 -0.00858 -0.07050 -0.00857 -0.07963 3.13511 D7 -0.93842 -0.00868 -0.07053 -0.02651 -0.09719 -1.03561 D8 0.96829 0.00333 0.03266 -0.00440 0.02812 0.99641 D9 3.09832 0.00322 0.03264 -0.02234 0.01056 3.10888 D10 -1.09239 0.00197 0.02851 -0.00971 0.01845 -1.07394 D11 1.04783 0.00171 0.02896 -0.00549 0.02333 1.07116 D12 3.06795 0.00264 0.02791 0.00574 0.03343 3.10138 D13 1.43711 0.00296 0.00019 -0.00581 -0.00658 1.43053 D14 -0.00294 0.00004 -0.00166 -0.00326 -0.00496 -0.00789 D15 3.14012 0.00097 0.00115 -0.00718 -0.00618 3.13394 D16 -1.70684 0.00216 -0.00048 0.00314 0.00186 -1.70498 D17 3.13630 -0.00076 -0.00233 0.00570 0.00347 3.13977 D18 -0.00383 0.00016 0.00049 0.00178 0.00225 -0.00158 D19 -0.01608 0.00036 -0.00302 0.01341 0.01007 -0.00601 D20 3.12313 -0.00051 -0.00178 0.00874 0.00699 3.13012 D21 3.12780 0.00114 -0.00237 0.00472 0.00182 3.12962 D22 -0.01617 0.00027 -0.00113 0.00005 -0.00126 -0.01744 D23 -1.45748 -0.00239 0.00259 -0.00289 0.00015 -1.45733 D24 1.67799 -0.00174 0.00091 0.00381 0.00489 1.68288 D25 0.02291 0.00007 0.00362 -0.00671 -0.00294 0.01997 D26 -3.12481 0.00072 0.00194 -0.00001 0.00180 -3.12301 D27 -3.12007 -0.00081 0.00094 -0.00302 -0.00178 -3.12185 D28 0.01540 -0.00016 -0.00073 0.00369 0.00296 0.01835 D29 1.26542 -0.00148 -0.01220 0.00329 -0.00840 1.25703 D30 1.59815 0.00357 0.00798 0.00566 0.01169 1.60984 D31 -0.02455 -0.00049 -0.00128 0.00740 0.00611 -0.01843 D32 3.10981 0.00044 -0.00289 0.00337 -0.00001 3.10980 D33 -1.86968 -0.00218 -0.01040 -0.00395 -0.01343 -1.88311 D34 -1.53696 0.00287 0.00979 -0.00157 0.00666 -1.53030 D35 3.12353 -0.00118 0.00052 0.00017 0.00108 3.12461 D36 -0.02530 -0.00025 -0.00109 -0.00386 -0.00504 -0.03034 D37 3.14142 -0.00041 0.00002 -0.00388 -0.00367 3.13775 D38 -0.00147 -0.00043 0.00084 -0.00706 -0.00603 -0.00751 D39 -0.00677 0.00030 -0.00180 0.00342 0.00144 -0.00532 D40 3.13352 0.00028 -0.00098 0.00024 -0.00092 3.13260 D41 -1.72309 -0.00093 0.00570 0.00375 0.01182 -1.71127 D42 1.43321 -0.00099 0.00990 -0.00282 0.00932 1.44254 D43 0.00726 0.00089 -0.00322 0.00226 -0.00129 0.00597 D44 -3.11963 0.00083 0.00098 -0.00430 -0.00378 -3.12341 D45 -3.12750 0.00001 -0.00173 0.00619 0.00458 -3.12291 D46 0.02881 -0.00005 0.00247 -0.00037 0.00209 0.03090 D47 -1.45058 0.00161 0.01434 -0.00498 0.00964 -1.44093 D48 1.68244 0.00164 0.01464 -0.00421 0.01070 1.69314 D49 -1.46434 -0.00219 -0.01793 -0.00242 -0.02091 -1.48525 D50 1.66868 -0.00216 -0.01764 -0.00166 -0.01985 1.64883 D51 -3.12961 -0.00040 0.00156 -0.00209 -0.00013 -3.12975 D52 0.00341 -0.00037 0.00186 -0.00132 0.00092 0.00433 D53 0.00464 0.00053 -0.00006 -0.00626 -0.00642 -0.00178 D54 3.13766 0.00057 0.00024 -0.00550 -0.00537 3.13229 D55 -1.30026 -0.00188 -0.00677 -0.01471 -0.02150 -1.32177 D56 1.84378 -0.00099 -0.00809 -0.00990 -0.01839 1.82539 D57 0.01328 -0.00082 0.00542 -0.01257 -0.00669 0.00659 D58 -3.12586 0.00007 0.00410 -0.00777 -0.00358 -3.12944 D59 3.13932 -0.00078 0.00097 -0.00539 -0.00388 3.13544 D60 0.00019 0.00012 -0.00035 -0.00059 -0.00077 -0.00059 Item Value Threshold Converged? Maximum Force 0.028609 0.000450 NO RMS Force 0.004167 0.000300 NO Maximum Displacement 0.100762 0.001800 NO RMS Displacement 0.016908 0.001200 NO Predicted change in Energy=-3.202967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.073433 0.179384 -0.714224 2 8 0 2.019214 1.633796 -0.828060 3 8 0 1.633256 -0.620662 -1.851319 4 6 0 -0.755851 -2.126908 0.822442 5 6 0 -1.496261 -1.530361 -0.137221 6 6 0 -1.754964 -0.089546 -0.150613 7 6 0 -1.137075 0.720893 0.943386 8 6 0 -0.348245 -0.002539 1.943550 9 6 0 -0.168533 -1.342342 1.894178 10 1 0 -0.584465 -3.199520 0.803570 11 1 0 -1.931468 -2.112951 -0.944672 12 1 0 0.083454 0.590669 2.745714 13 1 0 0.413058 -1.851832 2.657723 14 6 0 -2.523469 0.435166 -1.131333 15 1 0 -2.758800 1.492596 -1.200764 16 1 0 -2.941806 -0.198209 -1.907898 17 6 0 -1.256230 2.064100 1.043637 18 1 0 -0.777538 2.606728 1.853464 19 1 0 -1.817191 2.665073 0.334999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.459867 0.000000 3 O 1.458361 2.505714 0.000000 4 C 3.960452 4.956615 3.889166 0.000000 5 C 3.999860 4.779928 3.682331 1.350936 0.000000 6 C 3.878996 4.203957 3.828123 2.468990 1.463918 7 C 3.653528 3.732770 4.157509 2.875749 2.522870 8 C 3.600193 3.995532 4.325443 2.436384 2.825206 9 C 3.761093 4.588487 4.218532 1.452276 2.434090 10 H 4.559070 5.727330 4.314769 1.086382 2.121922 11 H 4.620297 5.446062 3.969407 2.122490 1.086643 12 H 4.012524 4.196086 5.000193 3.433458 3.912235 13 H 4.272319 5.184595 4.830748 2.193233 3.400081 14 C 4.622868 4.707935 4.348737 3.675042 2.430373 15 H 5.031076 4.794608 4.917239 4.604995 3.444329 16 H 5.169146 5.397593 4.594874 3.994126 2.645662 17 C 4.210568 3.796965 4.892632 4.226566 3.791068 18 H 4.540160 3.994870 5.472969 4.844666 4.647030 19 H 4.734604 4.139353 5.242292 4.932254 4.234106 6 7 8 9 10 6 C 0.000000 7 C 1.495136 0.000000 8 C 2.524272 1.464901 0.000000 9 C 2.875314 2.469618 1.352702 0.000000 10 H 3.457235 3.961637 3.402358 2.193522 0.000000 11 H 2.180791 3.496640 3.911810 3.429410 2.459959 12 H 3.497311 2.180604 1.087073 2.127238 4.310868 13 H 3.961404 3.458435 2.123560 1.086660 2.499840 14 C 1.351937 2.511610 3.791845 4.225988 4.551321 15 H 2.147947 2.796945 4.234728 4.932041 5.546264 16 H 2.123312 3.497374 4.647419 4.843126 4.681558 17 C 2.512601 1.352204 2.430078 3.675643 5.311742 18 H 3.498796 2.124589 2.645880 3.995960 5.903564 19 H 2.797787 2.147680 3.444037 4.605267 6.011042 11 12 13 14 15 11 H 0.000000 12 H 4.998842 0.000000 13 H 4.306069 2.466211 0.000000 14 C 2.622633 4.674582 5.311355 0.000000 15 H 3.708103 4.946370 6.011140 1.085523 0.000000 16 H 2.369562 5.606303 5.902074 1.085921 1.841834 17 C 4.675155 2.619698 4.552617 2.998302 2.760738 18 H 5.606824 2.366835 4.684347 4.083254 3.807229 19 H 4.947739 3.705016 5.547205 2.760696 2.149395 16 17 18 19 16 H 0.000000 17 C 4.082986 0.000000 18 H 5.167162 1.086006 0.000000 19 H 3.807063 1.085363 1.841199 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 16 0 -2.244259 -0.232226 -0.129973 2 8 0 -2.488968 1.200014 -0.271449 3 8 0 -2.160782 -0.790527 1.214702 4 6 0 1.311000 -1.976473 -0.075985 5 6 0 1.496957 -1.132081 0.962019 6 6 0 1.478834 0.323410 0.806218 7 6 0 1.216184 0.855619 -0.566080 8 6 0 1.024268 -0.126808 -1.635630 9 6 0 1.071534 -1.460069 -1.412057 10 1 0 1.332199 -3.052231 0.074084 11 1 0 1.669349 -1.514566 1.964405 12 1 0 0.851132 0.267299 -2.633844 13 1 0 0.936310 -2.163936 -2.228828 14 6 0 1.694074 1.106802 1.886820 15 1 0 1.698186 2.191453 1.843510 16 1 0 1.872158 0.668145 2.864107 17 6 0 1.133854 2.173173 -0.858872 18 1 0 0.930001 2.506801 -1.872057 19 1 0 1.256581 2.955314 -0.116439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1812163 0.7180199 0.6664914 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.7465607762 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.79D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.017256 -0.000425 0.003656 Ang= 2.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.195976744 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0067 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 16 0.002645600 -0.001067933 0.005338733 2 8 -0.000060825 0.006473619 0.000751982 3 8 -0.002487557 -0.005540855 -0.005506523 4 6 0.000793388 0.000175250 0.001142103 5 6 -0.001083617 0.001012111 -0.001208944 6 6 -0.000074209 -0.001556980 -0.000311524 7 6 0.000958254 0.000303374 0.001476881 8 6 -0.001081070 0.002403386 -0.000717805 9 6 -0.000205939 -0.001324730 -0.001278623 10 1 -0.000304215 0.000000767 -0.000356468 11 1 -0.000002801 -0.000522730 0.000103151 12 1 0.000593264 -0.000577459 0.000348772 13 1 0.000315413 0.000523789 0.000197208 14 6 -0.001078065 0.000086696 -0.001393825 15 1 0.000285275 -0.000647926 0.000283608 16 1 0.000190589 -0.000324174 0.000166055 17 6 0.000157959 0.001594229 0.000511683 18 1 -0.000013997 -0.000437534 0.000242718 19 1 0.000452553 -0.000572901 0.000210820 ------------------------------------------------------------------- Cartesian Forces: Max 0.006473619 RMS 0.001766191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007741669 RMS 0.001061043 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 DE= -3.19D-03 DEPred=-3.20D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4853D-01 6.2578D-01 Trust test= 9.97D-01 RLast= 2.09D-01 DXMaxT set to 6.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01000 0.01231 0.01495 0.02045 0.02414 Eigenvalues --- 0.02629 0.02701 0.02833 0.02836 0.02836 Eigenvalues --- 0.02837 0.02843 0.03406 0.03964 0.04323 Eigenvalues --- 0.04939 0.06107 0.08043 0.09290 0.11093 Eigenvalues --- 0.14305 0.15417 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16268 0.18491 0.19372 Eigenvalues --- 0.20746 0.21917 0.25459 0.30156 0.31922 Eigenvalues --- 0.34471 0.34729 0.34776 0.34956 0.34962 Eigenvalues --- 0.35635 0.35936 0.35966 0.36000 0.36054 Eigenvalues --- 0.51191 0.53672 0.56188 0.56433 0.79906 Eigenvalues --- 1.12678 RFO step: Lambda=-2.85946937D-04 EMin= 1.00036189D-02 Quartic linear search produced a step of 0.05362. Iteration 1 RMS(Cart)= 0.00792348 RMS(Int)= 0.00002975 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00001736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75875 0.00595 0.00191 0.00690 0.00884 2.76759 R2 2.75590 0.00774 0.00193 0.00845 0.01038 2.76628 R3 6.90417 0.00031 0.00099 -0.00445 -0.00347 6.90070 R4 6.80338 -0.00057 -0.00158 -0.01184 -0.01340 6.78998 R5 7.05391 0.00023 -0.00062 -0.00547 -0.00612 7.04779 R6 6.95860 -0.00022 0.00080 -0.00613 -0.00533 6.95327 R7 2.55290 0.00037 0.00008 0.00061 0.00069 2.55359 R8 2.74440 -0.00030 -0.00067 -0.00192 -0.00259 2.74182 R9 2.05296 -0.00004 -0.00004 -0.00017 -0.00021 2.05275 R10 2.76640 -0.00054 -0.00011 -0.00189 -0.00201 2.76439 R11 2.05346 0.00020 -0.00010 0.00055 0.00045 2.05391 R12 2.82540 0.00330 -0.00031 0.00968 0.00936 2.83476 R13 2.55479 0.00068 0.00020 0.00143 0.00163 2.55642 R14 2.76826 -0.00101 -0.00021 -0.00327 -0.00348 2.76478 R15 2.55529 0.00060 0.00022 0.00128 0.00151 2.55680 R16 2.55624 0.00092 0.00029 0.00140 0.00169 2.55792 R17 2.05427 0.00018 -0.00007 0.00048 0.00042 2.05469 R18 2.05349 0.00006 -0.00003 0.00015 0.00012 2.05361 R19 2.05134 -0.00071 0.00011 -0.00199 -0.00188 2.04946 R20 2.05209 0.00000 0.00001 0.00009 0.00010 2.05219 R21 2.05225 -0.00004 0.00003 -0.00004 -0.00001 2.05224 R22 2.05104 -0.00069 0.00010 -0.00193 -0.00184 2.04920 A1 2.06523 0.00147 -0.00544 0.00915 0.00372 2.06895 A2 1.65382 -0.00099 0.00076 -0.00210 -0.00139 1.65243 A3 1.74146 -0.00027 -0.00060 -0.00010 -0.00071 1.74074 A4 1.92288 -0.00043 -0.00014 -0.00234 -0.00251 1.92038 A5 1.59990 -0.00038 -0.00020 0.00191 0.00172 1.60162 A6 2.10287 0.00009 -0.00022 -0.00004 -0.00027 2.10260 A7 2.10610 -0.00052 -0.00042 -0.00331 -0.00374 2.10237 A8 2.07420 0.00043 0.00065 0.00335 0.00399 2.07819 A9 1.54476 -0.00006 -0.00011 -0.00336 -0.00347 1.54130 A10 1.47343 0.00040 0.00001 0.00063 0.00063 1.47405 A11 1.69808 -0.00031 0.00011 0.00230 0.00241 1.70048 A12 2.13882 -0.00034 0.00025 -0.00045 -0.00021 2.13861 A13 2.10669 -0.00012 -0.00079 -0.00293 -0.00372 2.10297 A14 2.03767 0.00046 0.00054 0.00339 0.00393 2.04160 A15 2.04179 0.00034 -0.00001 0.00059 0.00058 2.04236 A16 2.08184 -0.00191 0.00041 -0.00770 -0.00729 2.07455 A17 2.15956 0.00157 -0.00040 0.00711 0.00671 2.16627 A18 1.52162 0.00001 0.00037 -0.00028 0.00010 1.52172 A19 1.83206 0.00011 0.00018 0.00049 0.00064 1.83269 A20 1.70597 0.00097 -0.00095 0.00196 0.00097 1.70695 A21 1.56026 -0.00008 0.00073 -0.00269 -0.00197 1.55829 A22 1.43716 -0.00075 0.00002 -0.00066 -0.00060 1.43655 A23 2.04252 -0.00057 -0.00021 -0.00217 -0.00237 2.04015 A24 2.16069 0.00130 -0.00022 0.00804 0.00781 2.16850 A25 2.07990 -0.00073 0.00042 -0.00588 -0.00546 2.07444 A26 1.50449 -0.00041 -0.00041 -0.00269 -0.00307 1.50141 A27 1.82353 -0.00003 -0.00053 -0.00289 -0.00348 1.82005 A28 2.13620 -0.00019 0.00020 0.00016 0.00036 2.13655 A29 2.03551 0.00060 0.00056 0.00559 0.00615 2.04166 A30 2.11141 -0.00041 -0.00076 -0.00570 -0.00647 2.10494 A31 2.10399 0.00067 0.00000 0.00200 0.00199 2.10598 A32 2.07338 0.00028 0.00054 0.00326 0.00381 2.07719 A33 2.10580 -0.00095 -0.00054 -0.00527 -0.00580 2.10000 A34 2.15042 -0.00009 -0.00037 -0.00072 -0.00108 2.14933 A35 2.10758 -0.00038 -0.00104 -0.00286 -0.00390 2.10368 A36 2.02518 0.00047 0.00141 0.00358 0.00498 2.03017 A37 2.10921 -0.00045 -0.00101 -0.00333 -0.00434 2.10486 A38 2.14976 -0.00004 -0.00039 -0.00038 -0.00077 2.14899 A39 2.02419 0.00049 0.00140 0.00371 0.00512 2.02930 D1 -1.84358 0.00061 0.00134 0.00280 0.00404 -1.83954 D2 -0.34701 0.00001 -0.00071 0.00264 0.00196 -0.34505 D3 0.03026 -0.00012 -0.00100 0.00362 0.00263 0.03288 D4 0.00513 0.00021 0.00131 -0.00446 -0.00316 0.00197 D5 -2.16410 -0.00115 0.00141 -0.01282 -0.01141 -2.17551 D6 3.13511 0.00068 -0.00427 0.00278 -0.00151 3.13360 D7 -1.03561 0.00014 -0.00521 -0.00406 -0.00926 -1.04487 D8 0.99641 -0.00034 0.00151 -0.00563 -0.00414 0.99226 D9 3.10888 -0.00087 0.00057 -0.01247 -0.01189 3.09699 D10 -1.07394 0.00027 0.00099 -0.00440 -0.00341 -1.07735 D11 1.07116 -0.00011 0.00125 -0.00447 -0.00322 1.06794 D12 3.10138 0.00041 0.00179 -0.00110 0.00070 3.10208 D13 1.43053 0.00058 -0.00035 -0.00296 -0.00333 1.42721 D14 -0.00789 0.00011 -0.00027 -0.00159 -0.00185 -0.00975 D15 3.13394 0.00018 -0.00033 -0.00244 -0.00277 3.13116 D16 -1.70498 0.00039 0.00010 -0.00075 -0.00067 -1.70565 D17 3.13977 -0.00008 0.00019 0.00063 0.00081 3.14058 D18 -0.00158 0.00000 0.00012 -0.00023 -0.00011 -0.00169 D19 -0.00601 0.00016 0.00054 0.00591 0.00645 0.00044 D20 3.13012 -0.00010 0.00037 0.00524 0.00560 3.13573 D21 3.12962 0.00034 0.00010 0.00371 0.00380 3.13342 D22 -0.01744 0.00008 -0.00007 0.00304 0.00295 -0.01448 D23 -1.45733 -0.00044 0.00001 0.00043 0.00045 -1.45688 D24 1.68288 -0.00026 0.00026 0.00359 0.00384 1.68671 D25 0.01997 -0.00020 -0.00016 -0.00310 -0.00326 0.01671 D26 -3.12301 -0.00002 0.00010 0.00005 0.00013 -3.12288 D27 -3.12185 -0.00027 -0.00010 -0.00228 -0.00237 -3.12423 D28 0.01835 -0.00009 0.00016 0.00087 0.00102 0.01937 D29 1.25703 -0.00014 -0.00045 0.00094 0.00050 1.25752 D30 1.60984 0.00034 0.00063 0.00126 0.00186 1.61169 D31 -0.01843 0.00003 0.00033 0.00366 0.00398 -0.01445 D32 3.10980 0.00019 0.00000 0.00248 0.00247 3.11228 D33 -1.88311 -0.00032 -0.00072 -0.00236 -0.00307 -1.88619 D34 -1.53030 0.00015 0.00036 -0.00203 -0.00171 -1.53201 D35 3.12461 -0.00016 0.00006 0.00036 0.00041 3.12503 D36 -0.03034 0.00000 -0.00027 -0.00081 -0.00110 -0.03143 D37 3.13775 -0.00011 -0.00020 -0.00229 -0.00248 3.13527 D38 -0.00751 -0.00011 -0.00032 -0.00221 -0.00253 -0.01004 D39 -0.00532 0.00008 0.00008 0.00108 0.00116 -0.00417 D40 3.13260 0.00008 -0.00005 0.00116 0.00110 3.13371 D41 -1.71127 -0.00077 0.00063 -0.00025 0.00043 -1.71085 D42 1.44254 -0.00083 0.00050 -0.00412 -0.00358 1.43895 D43 0.00597 0.00023 -0.00007 0.00043 0.00036 0.00632 D44 -3.12341 0.00018 -0.00020 -0.00344 -0.00365 -3.12706 D45 -3.12291 0.00006 0.00025 0.00144 0.00168 -3.12124 D46 0.03090 0.00001 0.00011 -0.00243 -0.00233 0.02857 D47 -1.44093 0.00014 0.00052 -0.00113 -0.00061 -1.44154 D48 1.69314 0.00014 0.00057 -0.00099 -0.00041 1.69274 D49 -1.48525 0.00016 -0.00112 -0.00268 -0.00382 -1.48907 D50 1.64883 0.00016 -0.00106 -0.00254 -0.00362 1.64521 D51 -3.12975 -0.00040 -0.00001 -0.00393 -0.00393 -3.13368 D52 0.00433 -0.00040 0.00005 -0.00378 -0.00373 0.00060 D53 -0.00178 -0.00024 -0.00034 -0.00510 -0.00544 -0.00722 D54 3.13229 -0.00023 -0.00029 -0.00495 -0.00524 3.12705 D55 -1.32177 -0.00059 -0.00115 -0.00664 -0.00781 -1.32957 D56 1.82539 -0.00033 -0.00099 -0.00599 -0.00698 1.81841 D57 0.00659 -0.00034 -0.00036 -0.00525 -0.00561 0.00098 D58 -3.12944 -0.00008 -0.00019 -0.00460 -0.00478 -3.13422 D59 3.13544 -0.00028 -0.00021 -0.00114 -0.00137 3.13407 D60 -0.00059 -0.00001 -0.00004 -0.00048 -0.00055 -0.00113 Item Value Threshold Converged? Maximum Force 0.007742 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.033256 0.001800 NO RMS Displacement 0.007918 0.001200 NO Predicted change in Energy=-1.512309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.073479 0.180026 -0.707917 2 8 0 2.018234 1.639061 -0.822183 3 8 0 1.632365 -0.627893 -1.846141 4 6 0 -0.759008 -2.124336 0.820973 5 6 0 -1.500255 -1.528267 -0.138854 6 6 0 -1.756545 -0.088121 -0.154145 7 6 0 -1.137492 0.725909 0.943306 8 6 0 -0.348611 0.001617 1.940106 9 6 0 -0.167691 -1.338817 1.887947 10 1 0 -0.590809 -3.197300 0.799940 11 1 0 -1.935335 -2.115027 -0.943670 12 1 0 0.089162 0.588402 2.743999 13 1 0 0.419494 -1.843257 2.650652 14 6 0 -2.527550 0.427530 -1.138891 15 1 0 -2.766606 1.482724 -1.213848 16 1 0 -2.941051 -0.215807 -1.909912 17 6 0 -1.251689 2.069718 1.051701 18 1 0 -0.771874 2.601230 1.868199 19 1 0 -1.807700 2.676140 0.345296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464545 0.000000 3 O 1.463854 2.517234 0.000000 4 C 3.958608 4.957438 3.882204 0.000000 5 C 4.001709 4.783165 3.679512 1.351301 0.000000 6 C 3.879131 4.204568 3.826084 2.468220 1.462854 7 C 3.651693 3.729532 4.157632 2.877866 2.526654 8 C 3.593101 3.989162 4.319284 2.437327 2.826465 9 C 3.750764 4.581575 4.205832 1.450907 2.433011 10 H 4.558332 5.729640 4.306519 1.086271 2.119929 11 H 4.625304 5.453315 3.969195 2.120800 1.086880 12 H 4.002501 4.188420 4.993019 3.431672 3.913742 13 H 4.255505 5.171372 4.813451 2.194448 3.400883 14 C 4.627792 4.715109 4.349599 3.671625 2.424985 15 H 5.037799 4.803388 4.919903 4.602373 3.438797 16 H 5.171750 5.405386 4.592387 3.982653 2.633456 17 C 4.209980 3.793323 4.898200 4.229192 3.797987 18 H 4.538132 3.993573 5.477584 4.840230 4.648823 19 H 4.733222 4.132349 5.249102 4.936659 4.243344 6 7 8 9 10 6 C 0.000000 7 C 1.500090 0.000000 8 C 2.525117 1.463059 0.000000 9 C 2.873820 2.468999 1.353595 0.000000 10 H 3.454883 3.963708 3.404660 2.194708 0.000000 11 H 2.182582 3.502591 3.913315 3.427115 2.453414 12 H 3.501936 2.183136 1.087293 2.124376 4.309671 13 H 3.960118 3.455409 2.120948 1.086722 2.505849 14 C 1.352800 2.521277 3.795971 4.225005 4.544164 15 H 2.147265 2.807151 4.241203 4.933213 5.540042 16 H 2.121810 3.504356 4.646575 4.834916 4.664358 17 C 2.522937 1.353002 2.425253 3.673210 5.314285 18 H 3.506004 2.122719 2.634826 3.986151 5.898891 19 H 2.809483 2.147137 3.438813 4.603182 6.015382 11 12 13 14 15 11 H 0.000000 12 H 5.000601 0.000000 13 H 4.305604 2.455768 0.000000 14 C 2.617905 4.685072 5.310572 0.000000 15 H 3.702407 4.961832 6.012300 1.084528 0.000000 16 H 2.356295 5.611402 5.894116 1.085974 1.843894 17 C 4.686253 2.618406 4.545423 3.020480 2.787876 18 H 5.612783 2.357941 4.667446 4.104871 3.837842 19 H 4.963165 3.702771 5.540759 2.788771 2.185102 16 17 18 19 16 H 0.000000 17 C 4.104720 0.000000 18 H 5.187982 1.086000 0.000000 19 H 3.838464 1.084391 1.843308 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 16 0 -2.243484 -0.229364 -0.128658 2 8 0 -2.487856 1.210036 -0.243999 3 8 0 -2.152467 -0.818427 1.208350 4 6 0 1.310264 -1.973273 -0.113517 5 6 0 1.502368 -1.147496 0.938719 6 6 0 1.481753 0.309482 0.809374 7 6 0 1.212856 0.868644 -0.556387 8 6 0 1.014105 -0.095416 -1.638805 9 6 0 1.059376 -1.433044 -1.436520 10 1 0 1.333483 -3.050949 0.020873 11 1 0 1.680730 -1.551820 1.931704 12 1 0 0.832944 0.308417 -2.631934 13 1 0 0.913644 -2.118731 -2.266918 14 6 0 1.704751 1.065872 1.908562 15 1 0 1.711020 2.150239 1.890946 16 1 0 1.886522 0.598899 2.872012 17 6 0 1.128721 2.189941 -0.835150 18 1 0 0.923945 2.529695 -1.846105 19 1 0 1.250886 2.962943 -0.084518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1792071 0.7182198 0.6671037 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.3461516426 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.81D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008842 -0.001820 0.000138 Ang= -1.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196137160 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0067 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 16 0.000906946 0.000356669 0.000756741 2 8 -0.000151137 0.000853793 0.000572161 3 8 -0.000678960 -0.001365021 -0.000682528 4 6 0.000615651 -0.000030561 0.000341785 5 6 -0.000195046 0.000270317 -0.000306252 6 6 -0.000135842 -0.000087772 0.000333412 7 6 -0.000066918 -0.000028069 -0.000054758 8 6 -0.000293646 0.000420498 -0.000411546 9 6 0.000024410 -0.000584023 -0.000387359 10 1 -0.000061830 -0.000048521 0.000020086 11 1 -0.000146068 -0.000033519 0.000107938 12 1 0.000245384 -0.000119626 -0.000043163 13 1 0.000142458 0.000068850 0.000018671 14 6 0.000039617 0.000247795 0.000134301 15 1 0.000032034 0.000147919 0.000055360 16 1 0.000049024 0.000093460 0.000097197 17 6 -0.000194933 -0.000068401 -0.000316390 18 1 -0.000105383 -0.000097810 -0.000065993 19 1 -0.000025762 0.000004023 -0.000169663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001365021 RMS 0.000365878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505038 RMS 0.000270756 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.60D-04 DEPred=-1.51D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.0524D+00 1.3654D-01 Trust test= 1.06D+00 RLast= 4.55D-02 DXMaxT set to 6.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.01231 0.01471 0.02026 0.02409 Eigenvalues --- 0.02625 0.02701 0.02812 0.02836 0.02837 Eigenvalues --- 0.02837 0.02841 0.03379 0.03958 0.04316 Eigenvalues --- 0.04906 0.05881 0.07884 0.09159 0.11159 Eigenvalues --- 0.14347 0.15120 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16730 0.18555 0.19483 Eigenvalues --- 0.20743 0.21906 0.27213 0.30749 0.31934 Eigenvalues --- 0.34712 0.34766 0.34879 0.34961 0.34965 Eigenvalues --- 0.35780 0.35940 0.35966 0.36011 0.37898 Eigenvalues --- 0.51205 0.52867 0.56424 0.56536 0.72092 Eigenvalues --- 1.12447 RFO step: Lambda=-4.51515963D-05 EMin= 9.79811383D-03 Quartic linear search produced a step of 0.08263. Iteration 1 RMS(Cart)= 0.00435466 RMS(Int)= 0.00000636 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76759 0.00079 0.00073 0.00198 0.00271 2.77030 R2 2.76628 0.00151 0.00086 0.00278 0.00364 2.76992 R3 6.90070 0.00029 -0.00029 -0.00426 -0.00455 6.89615 R4 6.78998 -0.00034 -0.00111 -0.01566 -0.01677 6.77321 R5 7.04779 -0.00011 -0.00051 -0.01195 -0.01246 7.03533 R6 6.95327 -0.00016 -0.00044 -0.00716 -0.00760 6.94567 R7 2.55359 0.00041 0.00006 0.00087 0.00093 2.55452 R8 2.74182 -0.00032 -0.00021 -0.00110 -0.00132 2.74050 R9 2.05275 0.00004 -0.00002 0.00008 0.00006 2.05281 R10 2.76439 0.00015 -0.00017 -0.00001 -0.00017 2.76422 R11 2.05391 0.00000 0.00004 -0.00003 0.00001 2.05392 R12 2.83476 -0.00064 0.00077 -0.00190 -0.00113 2.83363 R13 2.55642 -0.00009 0.00013 0.00003 0.00016 2.55659 R14 2.76478 -0.00005 -0.00029 -0.00051 -0.00080 2.76398 R15 2.55680 -0.00018 0.00012 -0.00014 -0.00002 2.55679 R16 2.55792 0.00040 0.00014 0.00104 0.00118 2.55910 R17 2.05469 0.00000 0.00003 0.00000 0.00003 2.05472 R18 2.05361 0.00006 0.00001 0.00016 0.00017 2.05378 R19 2.04946 0.00013 -0.00016 0.00033 0.00018 2.04964 R20 2.05219 -0.00014 0.00001 -0.00036 -0.00035 2.05185 R21 2.05224 -0.00014 0.00000 -0.00037 -0.00037 2.05187 R22 2.04920 0.00013 -0.00015 0.00031 0.00016 2.04936 A1 2.06895 0.00049 0.00031 0.00151 0.00181 2.07076 A2 1.65243 -0.00032 -0.00012 -0.00230 -0.00242 1.65001 A3 1.74074 -0.00033 -0.00006 -0.00110 -0.00116 1.73958 A4 1.92038 -0.00036 -0.00021 -0.00179 -0.00200 1.91838 A5 1.60162 0.00012 0.00014 0.00168 0.00182 1.60344 A6 2.10260 -0.00010 -0.00002 -0.00079 -0.00081 2.10179 A7 2.10237 0.00003 -0.00031 -0.00017 -0.00048 2.10189 A8 2.07819 0.00007 0.00033 0.00095 0.00129 2.07947 A9 1.54130 -0.00024 -0.00029 -0.00404 -0.00432 1.53697 A10 1.47405 0.00015 0.00005 0.00136 0.00141 1.47546 A11 1.70048 0.00007 0.00020 0.00276 0.00296 1.70345 A12 2.13861 -0.00009 -0.00002 0.00009 0.00007 2.13868 A13 2.10297 -0.00004 -0.00031 -0.00047 -0.00077 2.10220 A14 2.04160 0.00012 0.00032 0.00038 0.00071 2.04231 A15 2.04236 0.00015 0.00005 0.00073 0.00077 2.04314 A16 2.07455 0.00076 -0.00060 0.00266 0.00205 2.07660 A17 2.16627 -0.00091 0.00055 -0.00338 -0.00283 2.16344 A18 1.52172 0.00023 0.00001 0.00133 0.00133 1.52305 A19 1.83269 0.00007 0.00005 0.00054 0.00059 1.83329 A20 1.70695 0.00038 0.00008 0.00119 0.00126 1.70821 A21 1.55829 -0.00025 -0.00016 -0.00314 -0.00330 1.55498 A22 1.43655 -0.00009 -0.00005 -0.00034 -0.00039 1.43617 A23 2.04015 0.00004 -0.00020 -0.00049 -0.00069 2.03947 A24 2.16850 -0.00063 0.00065 -0.00300 -0.00236 2.16614 A25 2.07444 0.00059 -0.00045 0.00346 0.00300 2.07744 A26 1.50141 -0.00010 -0.00025 -0.00189 -0.00215 1.49927 A27 1.82005 -0.00019 -0.00029 -0.00308 -0.00338 1.81666 A28 2.13655 -0.00001 0.00003 0.00038 0.00041 2.13696 A29 2.04166 0.00013 0.00051 0.00168 0.00219 2.04385 A30 2.10494 -0.00012 -0.00053 -0.00204 -0.00259 2.10235 A31 2.10598 0.00000 0.00016 0.00012 0.00028 2.10626 A32 2.07719 0.00009 0.00031 0.00109 0.00140 2.07859 A33 2.10000 -0.00010 -0.00048 -0.00120 -0.00168 2.09832 A34 2.14933 -0.00013 -0.00009 -0.00101 -0.00110 2.14824 A35 2.10368 0.00008 -0.00032 -0.00005 -0.00038 2.10330 A36 2.03017 0.00005 0.00041 0.00106 0.00147 2.03163 A37 2.10486 0.00003 -0.00036 -0.00038 -0.00074 2.10412 A38 2.14899 -0.00011 -0.00006 -0.00086 -0.00092 2.14808 A39 2.02930 0.00008 0.00042 0.00124 0.00166 2.03096 D1 -1.83954 0.00046 0.00033 0.00546 0.00580 -1.83374 D2 -0.34505 0.00011 0.00016 0.00143 0.00159 -0.34346 D3 0.03288 0.00008 0.00022 0.00216 0.00237 0.03526 D4 0.00197 -0.00016 -0.00026 -0.00249 -0.00275 -0.00078 D5 -2.17551 0.00042 -0.00094 0.00019 -0.00075 -2.17626 D6 3.13360 0.00023 -0.00012 -0.00217 -0.00229 3.13131 D7 -1.04487 0.00007 -0.00076 -0.00498 -0.00573 -1.05060 D8 0.99226 -0.00004 -0.00034 -0.00213 -0.00248 0.98978 D9 3.09699 -0.00020 -0.00098 -0.00494 -0.00592 3.09106 D10 -1.07735 -0.00021 -0.00028 -0.00363 -0.00391 -1.08127 D11 1.06794 -0.00028 -0.00027 -0.00313 -0.00340 1.06454 D12 3.10208 -0.00014 0.00006 -0.00273 -0.00267 3.09941 D13 1.42721 0.00014 -0.00028 -0.00165 -0.00193 1.42528 D14 -0.00975 0.00011 -0.00015 -0.00064 -0.00080 -0.01054 D15 3.13116 0.00008 -0.00023 -0.00085 -0.00107 3.13009 D16 -1.70565 0.00004 -0.00006 -0.00148 -0.00154 -1.70719 D17 3.14058 0.00001 0.00007 -0.00047 -0.00040 3.14018 D18 -0.00169 -0.00002 -0.00001 -0.00067 -0.00068 -0.00237 D19 0.00044 0.00002 0.00053 0.00275 0.00328 0.00372 D20 3.13573 -0.00007 0.00046 0.00269 0.00315 3.13887 D21 3.13342 0.00012 0.00031 0.00258 0.00289 3.13630 D22 -0.01448 0.00003 0.00024 0.00251 0.00275 -0.01173 D23 -1.45688 0.00005 0.00004 0.00189 0.00193 -1.45495 D24 1.68671 0.00006 0.00032 0.00216 0.00248 1.68919 D25 0.01671 -0.00013 -0.00027 -0.00208 -0.00234 0.01436 D26 -3.12288 -0.00012 0.00001 -0.00180 -0.00179 -3.12468 D27 -3.12423 -0.00011 -0.00020 -0.00188 -0.00207 -3.12630 D28 0.01937 -0.00009 0.00008 -0.00161 -0.00152 0.01785 D29 1.25752 -0.00010 0.00004 -0.00128 -0.00124 1.25628 D30 1.61169 -0.00005 0.00015 -0.00026 -0.00011 1.61159 D31 -0.01445 0.00003 0.00033 0.00277 0.00310 -0.01135 D32 3.11228 0.00004 0.00020 -0.00015 0.00006 3.11233 D33 -1.88619 -0.00011 -0.00025 -0.00156 -0.00182 -1.88800 D34 -1.53201 -0.00006 -0.00014 -0.00054 -0.00069 -1.53270 D35 3.12503 0.00002 0.00003 0.00249 0.00252 3.12755 D36 -0.03143 0.00003 -0.00009 -0.00043 -0.00052 -0.03195 D37 3.13527 0.00001 -0.00020 0.00030 0.00010 3.13537 D38 -0.01004 -0.00001 -0.00021 -0.00020 -0.00041 -0.01045 D39 -0.00417 0.00002 0.00010 0.00059 0.00069 -0.00348 D40 3.13371 0.00001 0.00009 0.00009 0.00018 3.13389 D41 -1.71085 -0.00022 0.00004 -0.00055 -0.00051 -1.71136 D42 1.43895 -0.00028 -0.00030 -0.00209 -0.00239 1.43656 D43 0.00632 0.00009 0.00003 -0.00085 -0.00082 0.00550 D44 -3.12706 0.00002 -0.00030 -0.00240 -0.00270 -3.12976 D45 -3.12124 0.00009 0.00014 0.00196 0.00211 -3.11913 D46 0.02857 0.00002 -0.00019 0.00041 0.00022 0.02879 D47 -1.44154 -0.00006 -0.00005 -0.00022 -0.00027 -1.44181 D48 1.69274 -0.00006 -0.00003 -0.00036 -0.00040 1.69234 D49 -1.48907 0.00029 -0.00032 0.00025 -0.00007 -1.48913 D50 1.64521 0.00028 -0.00030 0.00011 -0.00019 1.64502 D51 -3.13368 -0.00017 -0.00032 -0.00121 -0.00154 -3.13521 D52 0.00060 -0.00017 -0.00031 -0.00136 -0.00166 -0.00106 D53 -0.00722 -0.00016 -0.00045 -0.00422 -0.00467 -0.01189 D54 3.12705 -0.00017 -0.00043 -0.00436 -0.00480 3.12226 D55 -1.32957 -0.00034 -0.00065 -0.00517 -0.00582 -1.33540 D56 1.81841 -0.00024 -0.00058 -0.00512 -0.00569 1.81271 D57 0.00098 -0.00012 -0.00046 -0.00192 -0.00239 -0.00141 D58 -3.13422 -0.00003 -0.00040 -0.00187 -0.00226 -3.13648 D59 3.13407 -0.00005 -0.00011 -0.00030 -0.00042 3.13365 D60 -0.00113 0.00004 -0.00005 -0.00024 -0.00029 -0.00143 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.016047 0.001800 NO RMS Displacement 0.004354 0.001200 NO Predicted change in Energy=-2.308383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.073553 0.178429 -0.700356 2 8 0 2.013682 1.638679 -0.815176 3 8 0 1.632858 -0.634506 -1.837649 4 6 0 -0.758119 -2.124967 0.819845 5 6 0 -1.501457 -1.528421 -0.138760 6 6 0 -1.757052 -0.088240 -0.153766 7 6 0 -1.138431 0.725901 0.943029 8 6 0 -0.346874 0.001861 1.937265 9 6 0 -0.163941 -1.338883 1.883863 10 1 0 -0.591130 -3.198142 0.798366 11 1 0 -1.938092 -2.115727 -0.942340 12 1 0 0.094195 0.586707 2.740793 13 1 0 0.427566 -1.841080 2.644837 14 6 0 -2.527988 0.430464 -1.137080 15 1 0 -2.764681 1.486495 -1.209051 16 1 0 -2.942554 -0.210974 -1.908852 17 6 0 -1.254428 2.069801 1.048222 18 1 0 -0.776644 2.602897 1.864618 19 1 0 -1.809946 2.673239 0.338750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.465981 0.000000 3 O 1.465780 2.521477 0.000000 4 C 3.954113 4.951889 3.873051 0.000000 5 C 4.001178 4.779568 3.675492 1.351792 0.000000 6 C 3.878584 4.199780 3.824312 2.468611 1.462763 7 C 3.649285 3.722938 4.154867 2.878759 2.526663 8 C 3.584228 3.978358 4.309789 2.437446 2.825722 9 C 3.739894 4.570857 4.192170 1.450210 2.432258 10 H 4.554990 5.725679 4.297316 1.086302 2.120110 11 H 4.627635 5.452363 3.968284 2.120783 1.086885 12 H 3.990747 4.175643 4.982066 3.430692 3.913016 13 H 4.240048 5.157149 4.795960 2.194775 3.401074 14 C 4.629086 4.710645 4.351735 3.673176 2.426446 15 H 5.037690 4.796983 4.922614 4.602756 3.439619 16 H 5.174304 5.402001 4.595524 3.985086 2.635460 17 C 4.208358 3.786643 4.896728 4.230196 3.796993 18 H 4.536602 3.987095 5.476610 4.841961 4.648297 19 H 4.731320 4.125772 5.246979 4.935643 4.239945 6 7 8 9 10 6 C 0.000000 7 C 1.499492 0.000000 8 C 2.523713 1.462635 0.000000 9 C 2.872984 2.469439 1.354219 0.000000 10 H 3.455057 3.964666 3.405403 2.194912 0.000000 11 H 2.182964 3.502703 3.912580 3.426153 2.452750 12 H 3.501590 2.184192 1.087310 2.123407 4.309034 13 H 3.959442 3.455125 2.120577 1.086814 2.507751 14 C 1.352887 2.518929 3.793752 4.224382 4.545784 15 H 2.146796 2.802613 4.236653 4.930793 5.540746 16 H 2.121510 3.502259 4.644940 4.835033 4.667054 17 C 2.520823 1.352993 2.427021 3.675130 5.315413 18 H 3.503896 2.122105 2.637303 3.989161 5.901132 19 H 2.805554 2.146674 3.439781 4.603675 6.014139 11 12 13 14 15 11 H 0.000000 12 H 4.999881 0.000000 13 H 4.305765 2.452447 0.000000 14 C 2.620876 4.683818 5.310190 0.000000 15 H 3.705454 4.958231 6.009630 1.084621 0.000000 16 H 2.360333 5.610466 5.895001 1.085790 1.844657 17 C 4.684910 2.623575 4.546788 3.014121 2.777839 18 H 5.611897 2.364543 4.669882 4.098397 3.827020 19 H 4.959013 3.707988 5.541081 2.779154 2.171536 16 17 18 19 16 H 0.000000 17 C 4.098291 0.000000 18 H 5.181516 1.085804 0.000000 19 H 3.827949 1.084476 1.844162 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 16 0 -2.242659 -0.224372 -0.124315 2 8 0 -2.479527 1.217865 -0.238090 3 8 0 -2.147038 -0.817444 1.212709 4 6 0 1.301744 -1.977120 -0.114534 5 6 0 1.502871 -1.150070 0.935647 6 6 0 1.485452 0.306692 0.804431 7 6 0 1.212696 0.865567 -0.560024 8 6 0 1.003222 -0.099076 -1.639323 9 6 0 1.043165 -1.437264 -1.435443 10 1 0 1.323329 -3.054628 0.021705 11 1 0 1.686112 -1.554246 1.927808 12 1 0 0.816359 0.301744 -2.632635 13 1 0 0.887054 -2.121946 -2.264905 14 6 0 1.715151 1.066323 1.900106 15 1 0 1.723388 2.150681 1.877662 16 1 0 1.899869 0.601904 2.864022 17 6 0 1.131647 2.187597 -0.836168 18 1 0 0.925243 2.528956 -1.846040 19 1 0 1.258021 2.958233 -0.083680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1794880 0.7201982 0.6679640 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.5262370875 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.81D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000363 -0.001563 0.001310 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.196169004 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0067 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 16 0.000413823 0.000545403 -0.000656470 2 8 -0.000229575 -0.000813107 0.000432327 3 8 -0.000105837 0.000106475 0.000904955 4 6 0.000262267 0.000078856 -0.000229489 5 6 -0.000083676 0.000051130 -0.000181739 6 6 -0.000337380 -0.000005380 0.000136235 7 6 0.000034380 -0.000006467 -0.000234305 8 6 -0.000025750 0.000060877 -0.000121904 9 6 0.000052613 0.000024632 -0.000067946 10 1 -0.000000994 0.000001341 0.000054800 11 1 -0.000188315 0.000028007 0.000083246 12 1 0.000143847 0.000083146 -0.000125518 13 1 0.000048283 -0.000018004 -0.000057376 14 6 0.000130255 -0.000112740 0.000158835 15 1 -0.000046358 -0.000031965 -0.000068658 16 1 -0.000051733 0.000107192 -0.000037550 17 6 -0.000008308 -0.000242956 0.000001545 18 1 -0.000027120 0.000094029 -0.000059208 19 1 0.000019578 0.000049530 0.000068219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904955 RMS 0.000239938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707404 RMS 0.000141512 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.18D-05 DEPred=-2.31D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 1.0524D+00 9.8469D-02 Trust test= 1.38D+00 RLast= 3.28D-02 DXMaxT set to 6.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00697 0.01231 0.01393 0.01991 0.02404 Eigenvalues --- 0.02618 0.02698 0.02803 0.02836 0.02837 Eigenvalues --- 0.02837 0.02841 0.03360 0.03959 0.03971 Eigenvalues --- 0.04622 0.05224 0.07666 0.08713 0.11136 Eigenvalues --- 0.13980 0.15910 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16139 0.16680 0.17373 0.19522 Eigenvalues --- 0.20774 0.22039 0.27771 0.30837 0.31955 Eigenvalues --- 0.34715 0.34768 0.34956 0.34962 0.35079 Eigenvalues --- 0.35842 0.35941 0.35967 0.36018 0.39186 Eigenvalues --- 0.51200 0.54042 0.56432 0.56494 0.96467 Eigenvalues --- 1.12423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.23651439D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58006 -0.58006 Iteration 1 RMS(Cart)= 0.00687682 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77030 -0.00071 0.00157 0.00016 0.00174 2.77204 R2 2.76992 -0.00054 0.00211 0.00070 0.00282 2.77274 R3 6.89615 0.00026 -0.00264 -0.00637 -0.00901 6.88714 R4 6.77321 -0.00024 -0.00973 -0.02204 -0.03176 6.74145 R5 7.03533 -0.00024 -0.00723 -0.02062 -0.02785 7.00748 R6 6.94567 -0.00010 -0.00441 -0.01027 -0.01468 6.93099 R7 2.55452 0.00000 0.00054 0.00007 0.00061 2.55513 R8 2.74050 0.00001 -0.00076 -0.00038 -0.00115 2.73935 R9 2.05281 0.00000 0.00003 -0.00003 0.00000 2.05281 R10 2.76422 -0.00012 -0.00010 -0.00050 -0.00060 2.76362 R11 2.05392 0.00000 0.00001 0.00005 0.00005 2.05397 R12 2.83363 -0.00006 -0.00066 0.00088 0.00023 2.83386 R13 2.55659 -0.00007 0.00010 0.00001 0.00011 2.55670 R14 2.76398 -0.00010 -0.00046 -0.00073 -0.00119 2.76279 R15 2.55679 -0.00010 -0.00001 -0.00008 -0.00009 2.55670 R16 2.55910 0.00000 0.00068 0.00033 0.00101 2.56011 R17 2.05472 0.00001 0.00002 0.00010 0.00012 2.05483 R18 2.05378 -0.00001 0.00010 0.00000 0.00010 2.05388 R19 2.04964 -0.00002 0.00010 -0.00029 -0.00018 2.04945 R20 2.05185 -0.00002 -0.00020 -0.00007 -0.00028 2.05157 R21 2.05187 -0.00001 -0.00022 -0.00006 -0.00028 2.05159 R22 2.04936 -0.00003 0.00009 -0.00032 -0.00023 2.04913 A1 2.07076 0.00016 0.00105 0.00035 0.00138 2.07214 A2 1.65001 -0.00017 -0.00140 -0.00396 -0.00536 1.64465 A3 1.73958 -0.00026 -0.00067 -0.00184 -0.00251 1.73707 A4 1.91838 -0.00025 -0.00116 -0.00239 -0.00356 1.91482 A5 1.60344 0.00034 0.00106 0.00308 0.00413 1.60757 A6 2.10179 0.00003 -0.00047 -0.00019 -0.00066 2.10112 A7 2.10189 0.00003 -0.00028 0.00001 -0.00027 2.10162 A8 2.07947 -0.00006 0.00075 0.00019 0.00093 2.08041 A9 1.53697 -0.00033 -0.00251 -0.00622 -0.00873 1.52824 A10 1.47546 0.00003 0.00082 0.00215 0.00296 1.47843 A11 1.70345 0.00025 0.00172 0.00422 0.00594 1.70938 A12 2.13868 -0.00003 0.00004 -0.00001 0.00003 2.13871 A13 2.10220 0.00006 -0.00045 0.00013 -0.00031 2.10189 A14 2.04231 -0.00002 0.00041 -0.00012 0.00028 2.04259 A15 2.04314 -0.00001 0.00045 0.00020 0.00065 2.04379 A16 2.07660 0.00003 0.00119 -0.00070 0.00049 2.07710 A17 2.16344 -0.00001 -0.00164 0.00050 -0.00114 2.16230 A18 1.52305 0.00018 0.00077 0.00260 0.00337 1.52642 A19 1.83329 -0.00001 0.00034 0.00075 0.00110 1.83438 A20 1.70821 0.00015 0.00073 0.00191 0.00264 1.71085 A21 1.55498 -0.00027 -0.00192 -0.00419 -0.00611 1.54887 A22 1.43617 0.00009 -0.00022 0.00003 -0.00018 1.43599 A23 2.03947 0.00011 -0.00040 -0.00029 -0.00069 2.03878 A24 2.16614 -0.00010 -0.00137 0.00055 -0.00082 2.16533 A25 2.07744 -0.00001 0.00174 -0.00030 0.00143 2.07887 A26 1.49927 -0.00010 -0.00125 -0.00230 -0.00355 1.49571 A27 1.81666 -0.00017 -0.00196 -0.00410 -0.00608 1.81058 A28 2.13696 -0.00009 0.00024 -0.00001 0.00022 2.13718 A29 2.04385 0.00003 0.00127 0.00048 0.00177 2.04562 A30 2.10235 0.00006 -0.00150 -0.00046 -0.00198 2.10037 A31 2.10626 0.00000 0.00016 0.00031 0.00048 2.10674 A32 2.07859 -0.00004 0.00081 0.00021 0.00103 2.07961 A33 2.09832 0.00003 -0.00098 -0.00052 -0.00150 2.09682 A34 2.14824 0.00004 -0.00064 0.00014 -0.00049 2.14775 A35 2.10330 0.00011 -0.00022 0.00050 0.00028 2.10359 A36 2.03163 -0.00014 0.00085 -0.00064 0.00021 2.03184 A37 2.10412 0.00010 -0.00043 0.00034 -0.00009 2.10403 A38 2.14808 0.00003 -0.00053 0.00016 -0.00037 2.14771 A39 2.03096 -0.00013 0.00096 -0.00050 0.00046 2.03143 D1 -1.83374 0.00032 0.00336 0.00875 0.01213 -1.82161 D2 -0.34346 0.00007 0.00093 0.00150 0.00243 -0.34102 D3 0.03526 0.00002 0.00138 0.00231 0.00368 0.03894 D4 -0.00078 -0.00009 -0.00159 -0.00258 -0.00417 -0.00495 D5 -2.17626 -0.00003 -0.00043 -0.00402 -0.00446 -2.18072 D6 3.13131 0.00001 -0.00133 -0.00476 -0.00609 3.12521 D7 -1.05060 0.00004 -0.00333 -0.00607 -0.00937 -1.05996 D8 0.98978 0.00000 -0.00144 -0.00247 -0.00392 0.98586 D9 3.09106 0.00003 -0.00343 -0.00378 -0.00720 3.08387 D10 -1.08127 -0.00004 -0.00227 -0.00354 -0.00582 -1.08709 D11 1.06454 -0.00003 -0.00197 -0.00292 -0.00491 1.05963 D12 3.09941 -0.00006 -0.00155 -0.00300 -0.00453 3.09488 D13 1.42528 -0.00006 -0.00112 -0.00170 -0.00283 1.42245 D14 -0.01054 0.00011 -0.00046 -0.00023 -0.00069 -0.01123 D15 3.13009 0.00004 -0.00062 -0.00046 -0.00108 3.12901 D16 -1.70719 -0.00011 -0.00089 -0.00161 -0.00251 -1.70969 D17 3.14018 0.00006 -0.00023 -0.00014 -0.00037 3.13981 D18 -0.00237 -0.00001 -0.00040 -0.00037 -0.00076 -0.00314 D19 0.00372 -0.00004 0.00190 0.00161 0.00351 0.00723 D20 3.13887 -0.00005 0.00182 0.00203 0.00385 -3.14047 D21 3.13630 0.00000 0.00168 0.00152 0.00319 3.13949 D22 -0.01173 0.00000 0.00160 0.00193 0.00352 -0.00821 D23 -1.45495 0.00027 0.00112 0.00441 0.00554 -1.44942 D24 1.68919 0.00022 0.00144 0.00472 0.00616 1.69536 D25 0.01436 -0.00010 -0.00136 -0.00163 -0.00299 0.01137 D26 -3.12468 -0.00015 -0.00104 -0.00132 -0.00236 -3.12704 D27 -3.12630 -0.00003 -0.00120 -0.00141 -0.00261 -3.12891 D28 0.01785 -0.00008 -0.00088 -0.00110 -0.00198 0.01586 D29 1.25628 -0.00010 -0.00072 -0.00310 -0.00381 1.25247 D30 1.61159 -0.00020 -0.00006 -0.00167 -0.00174 1.60984 D31 -0.01135 0.00002 0.00180 0.00214 0.00394 -0.00742 D32 3.11233 -0.00001 0.00003 -0.00031 -0.00027 3.11206 D33 -1.88800 -0.00005 -0.00105 -0.00342 -0.00447 -1.89247 D34 -1.53270 -0.00015 -0.00040 -0.00200 -0.00240 -1.53510 D35 3.12755 0.00007 0.00146 0.00182 0.00328 3.13082 D36 -0.03195 0.00005 -0.00030 -0.00063 -0.00093 -0.03289 D37 3.13537 0.00002 0.00006 -0.00044 -0.00038 3.13499 D38 -0.01045 0.00003 -0.00024 0.00000 -0.00023 -0.01068 D39 -0.00348 -0.00003 0.00040 -0.00011 0.00029 -0.00319 D40 3.13389 -0.00002 0.00010 0.00033 0.00044 3.13432 D41 -1.71136 0.00001 -0.00030 -0.00090 -0.00119 -1.71255 D42 1.43656 -0.00006 -0.00139 -0.00222 -0.00361 1.43295 D43 0.00550 0.00004 -0.00048 -0.00090 -0.00138 0.00412 D44 -3.12976 -0.00003 -0.00157 -0.00223 -0.00379 -3.13355 D45 -3.11913 0.00007 0.00122 0.00140 0.00263 -3.11650 D46 0.02879 -0.00001 0.00013 0.00008 0.00022 0.02901 D47 -1.44181 0.00009 -0.00016 0.00301 0.00285 -1.43896 D48 1.69234 0.00009 -0.00023 0.00290 0.00267 1.69501 D49 -1.48913 0.00015 -0.00004 0.00129 0.00125 -1.48788 D50 1.64502 0.00015 -0.00011 0.00119 0.00108 1.64610 D51 -3.13521 -0.00009 -0.00089 -0.00100 -0.00188 -3.13710 D52 -0.00106 -0.00009 -0.00097 -0.00110 -0.00206 -0.00312 D53 -0.01189 -0.00011 -0.00271 -0.00349 -0.00621 -0.01810 D54 3.12226 -0.00012 -0.00278 -0.00360 -0.00638 3.11588 D55 -1.33540 -0.00021 -0.00338 -0.00577 -0.00915 -1.34454 D56 1.81271 -0.00021 -0.00330 -0.00619 -0.00950 1.80322 D57 -0.00141 -0.00003 -0.00138 -0.00098 -0.00237 -0.00378 D58 -3.13648 -0.00003 -0.00131 -0.00141 -0.00272 -3.13920 D59 3.13365 0.00005 -0.00024 0.00038 0.00013 3.13378 D60 -0.00143 0.00005 -0.00017 -0.00004 -0.00022 -0.00164 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.032934 0.001800 NO RMS Displacement 0.006874 0.001200 NO Predicted change in Energy=-2.018717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.074506 0.174986 -0.685666 2 8 0 2.004376 1.635569 -0.802183 3 8 0 1.634615 -0.644869 -1.820222 4 6 0 -0.756624 -2.124376 0.816341 5 6 0 -1.503671 -1.527785 -0.139804 6 6 0 -1.758893 -0.087854 -0.154313 7 6 0 -1.139431 0.726818 0.941779 8 6 0 -0.343290 0.003348 1.931833 9 6 0 -0.158055 -1.337540 1.876505 10 1 0 -0.590463 -3.197672 0.794505 11 1 0 -1.943141 -2.115468 -0.941598 12 1 0 0.102498 0.586824 2.733833 13 1 0 0.439562 -1.837602 2.634181 14 6 0 -2.531164 0.431735 -1.136191 15 1 0 -2.767400 1.487870 -1.206645 16 1 0 -2.947192 -0.208763 -1.907752 17 6 0 -1.255881 2.070745 1.045510 18 1 0 -0.779309 2.604590 1.861927 19 1 0 -1.810524 2.672978 0.334517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466901 0.000000 3 O 1.467270 2.524584 0.000000 4 C 3.944413 4.937604 3.854664 0.000000 5 C 4.000093 4.769900 3.667722 1.352114 0.000000 6 C 3.878965 4.189524 3.821180 2.468631 1.462447 7 C 3.644515 3.708201 4.147952 2.879511 2.526999 8 C 3.567422 3.956075 4.290712 2.437699 2.825337 9 C 3.719783 4.548720 4.166443 1.449601 2.431538 10 H 4.546184 5.713390 4.278385 1.086301 2.120238 11 H 4.631757 5.447257 3.966735 2.120908 1.086913 12 H 3.968804 4.149749 4.960229 3.430084 3.912689 13 H 4.212475 5.130318 4.763661 2.194913 3.401048 14 C 4.634770 4.704456 4.356684 3.673565 2.426571 15 H 5.043723 4.791164 4.929786 4.602609 3.439380 16 H 5.182491 5.398321 4.603348 3.986081 2.636136 17 C 4.205039 3.772615 4.893051 4.230936 3.796812 18 H 4.531829 3.973082 5.472132 4.843231 4.648457 19 H 4.730137 4.113607 5.245950 4.935328 4.238578 6 7 8 9 10 6 C 0.000000 7 C 1.499613 0.000000 8 C 2.522748 1.462004 0.000000 9 C 2.872041 2.469491 1.354753 0.000000 10 H 3.454918 3.965435 3.406045 2.194947 0.000000 11 H 2.182884 3.503090 3.912226 3.425406 2.452542 12 H 3.501622 2.184822 1.087371 2.122753 4.308550 13 H 3.958601 3.454518 2.120200 1.086867 2.509013 14 C 1.352945 2.518324 3.792503 4.223544 4.546043 15 H 2.146484 2.800929 4.234402 4.929243 5.540574 16 H 2.121608 3.501876 4.644105 4.834669 4.667970 17 C 2.520346 1.352945 2.427451 3.675892 5.316202 18 H 3.503436 2.121884 2.638458 3.990810 5.902652 19 H 2.804249 2.146316 3.439639 4.603546 6.013707 11 12 13 14 15 11 H 0.000000 12 H 4.999582 0.000000 13 H 4.305889 2.449772 0.000000 14 C 2.621426 4.683730 5.309502 0.000000 15 H 3.705900 4.957375 6.007937 1.084524 0.000000 16 H 2.361587 5.610516 5.895114 1.085644 1.844570 17 C 4.684581 2.626338 4.546821 3.012063 2.774281 18 H 5.611881 2.368372 4.670663 4.096219 3.823049 19 H 4.957345 3.710581 5.540458 2.775874 2.166858 16 17 18 19 16 H 0.000000 17 C 4.096150 0.000000 18 H 5.179301 1.085656 0.000000 19 H 3.824162 1.084354 1.844197 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 16 0 -2.241607 -0.214243 -0.115851 2 8 0 -2.462238 1.232273 -0.219351 3 8 0 -2.136668 -0.817958 1.217340 4 6 0 1.284235 -1.982508 -0.124180 5 6 0 1.503508 -1.158359 0.925063 6 6 0 1.493501 0.298399 0.796585 7 6 0 1.211325 0.862277 -0.564024 8 6 0 0.981089 -0.098783 -1.641434 9 6 0 1.012029 -1.438089 -1.439800 10 1 0 1.301228 -3.060333 0.010193 11 1 0 1.696120 -1.565716 1.914174 12 1 0 0.783496 0.303118 -2.632296 13 1 0 0.837631 -2.118938 -2.268842 14 6 0 1.738646 1.055262 1.890898 15 1 0 1.753264 2.139469 1.869140 16 1 0 1.930072 0.588847 2.852374 17 6 0 1.135620 2.185620 -0.835119 18 1 0 0.923633 2.531401 -1.842168 19 1 0 1.271794 2.952613 -0.080797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1802869 0.7235998 0.6699138 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 658.9857525373 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.81D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001327 -0.003273 0.002621 Ang= -0.50 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196203735 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0068 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 16 0.000128182 0.000430355 -0.001640309 2 8 -0.000313700 -0.001797895 0.000312288 3 8 0.000274332 0.001196728 0.002062808 4 6 0.000004542 0.000104781 -0.000603944 5 6 0.000045276 -0.000189144 -0.000067890 6 6 -0.000457143 0.000238148 0.000111850 7 6 0.000069299 -0.000057458 -0.000655736 8 6 0.000221959 -0.000326336 0.000157444 9 6 0.000127521 0.000434471 0.000195540 10 1 0.000060172 0.000028868 0.000073591 11 1 -0.000194493 0.000059735 0.000093634 12 1 0.000031272 0.000212397 -0.000201880 13 1 -0.000033305 -0.000106190 -0.000094971 14 6 0.000163647 -0.000232331 0.000240931 15 1 -0.000085439 0.000002112 -0.000113515 16 1 -0.000084091 0.000045652 -0.000108242 17 6 0.000036916 -0.000327714 0.000164540 18 1 0.000097473 0.000176275 -0.000054160 19 1 -0.000092418 0.000107549 0.000128021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002062808 RMS 0.000499218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002039216 RMS 0.000279668 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.47D-05 DEPred=-2.02D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 1.0524D+00 1.7604D-01 Trust test= 1.72D+00 RLast= 5.87D-02 DXMaxT set to 6.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.01235 0.01360 0.01998 0.02400 Eigenvalues --- 0.02618 0.02690 0.02808 0.02836 0.02837 Eigenvalues --- 0.02837 0.02916 0.03138 0.03539 0.03963 Eigenvalues --- 0.04570 0.05146 0.07502 0.08355 0.11121 Eigenvalues --- 0.14195 0.15709 0.15997 0.16000 0.16000 Eigenvalues --- 0.16003 0.16182 0.16624 0.18216 0.19642 Eigenvalues --- 0.20870 0.22155 0.28432 0.31128 0.31994 Eigenvalues --- 0.34719 0.34767 0.34958 0.34962 0.35468 Eigenvalues --- 0.35885 0.35942 0.35968 0.36521 0.40087 Eigenvalues --- 0.51193 0.54911 0.56384 0.56458 1.10318 Eigenvalues --- 1.52008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.63665294D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.50767 -0.76192 -0.74575 Iteration 1 RMS(Cart)= 0.02475991 RMS(Int)= 0.00023451 Iteration 2 RMS(Cart)= 0.00022729 RMS(Int)= 0.00008718 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77204 -0.00158 0.00465 -0.00013 0.00457 2.77661 R2 2.77274 -0.00204 0.00696 0.00073 0.00773 2.78047 R3 6.88714 0.00025 -0.01698 -0.01628 -0.03333 6.85380 R4 6.74145 -0.00018 -0.06038 -0.05375 -0.11406 6.62739 R5 7.00748 -0.00033 -0.05128 -0.05286 -0.10417 6.90331 R6 6.93099 -0.00008 -0.02780 -0.02551 -0.05331 6.87768 R7 2.55513 -0.00022 0.00161 0.00016 0.00174 2.55686 R8 2.73935 0.00023 -0.00272 -0.00050 -0.00328 2.73607 R9 2.05281 -0.00002 0.00004 -0.00006 -0.00001 2.05280 R10 2.76362 -0.00010 -0.00103 -0.00046 -0.00146 2.76216 R11 2.05397 -0.00002 0.00009 0.00005 0.00013 2.05410 R12 2.83386 -0.00006 -0.00050 0.00090 0.00043 2.83429 R13 2.55670 -0.00008 0.00029 -0.00006 0.00022 2.55692 R14 2.76279 0.00006 -0.00239 -0.00091 -0.00326 2.75953 R15 2.55670 -0.00003 -0.00015 -0.00017 -0.00031 2.55638 R16 2.56011 -0.00026 0.00240 0.00067 0.00304 2.56315 R17 2.05483 -0.00002 0.00020 0.00009 0.00029 2.05512 R18 2.05388 -0.00004 0.00028 0.00004 0.00032 2.05420 R19 2.04945 0.00003 -0.00015 -0.00019 -0.00033 2.04912 R20 2.05157 0.00008 -0.00068 -0.00004 -0.00072 2.05085 R21 2.05159 0.00009 -0.00070 -0.00004 -0.00074 2.05085 R22 2.04913 0.00002 -0.00023 -0.00023 -0.00046 2.04867 A1 2.07214 -0.00012 0.00343 0.00150 0.00459 2.07673 A2 1.64465 -0.00006 -0.00988 -0.01024 -0.02012 1.62453 A3 1.73707 -0.00025 -0.00465 -0.00465 -0.00925 1.72782 A4 1.91482 -0.00020 -0.00686 -0.00615 -0.01314 1.90167 A5 1.60757 0.00050 0.00758 0.00788 0.01537 1.62294 A6 2.10112 0.00010 -0.00161 -0.00038 -0.00200 2.09912 A7 2.10162 0.00005 -0.00076 0.00023 -0.00053 2.10109 A8 2.08041 -0.00015 0.00236 0.00015 0.00252 2.08293 A9 1.52824 -0.00039 -0.01639 -0.01544 -0.03183 1.49641 A10 1.47843 -0.00005 0.00552 0.00552 0.01100 1.48943 A11 1.70938 0.00038 0.01116 0.01040 0.02158 1.73096 A12 2.13871 0.00002 0.00010 0.00002 0.00012 2.13883 A13 2.10189 0.00008 -0.00105 0.00024 -0.00072 2.10117 A14 2.04259 -0.00010 0.00095 -0.00026 0.00060 2.04319 A15 2.04379 -0.00014 0.00155 0.00035 0.00185 2.04564 A16 2.07710 -0.00016 0.00228 -0.00065 0.00165 2.07875 A17 2.16230 0.00030 -0.00383 0.00030 -0.00351 2.15879 A18 1.52642 0.00018 0.00607 0.00698 0.01294 1.53936 A19 1.83438 -0.00003 0.00209 0.00219 0.00434 1.83873 A20 1.71085 0.00000 0.00492 0.00530 0.01009 1.72094 A21 1.54887 -0.00027 -0.01167 -0.01008 -0.02172 1.52715 A22 1.43599 0.00021 -0.00056 0.00041 0.00002 1.43600 A23 2.03878 0.00019 -0.00155 -0.00041 -0.00201 2.03677 A24 2.16533 0.00005 -0.00299 0.00045 -0.00257 2.16276 A25 2.07887 -0.00025 0.00440 -0.00013 0.00425 2.08312 A26 1.49571 -0.00008 -0.00696 -0.00529 -0.01229 1.48342 A27 1.81058 -0.00016 -0.01170 -0.00960 -0.02154 1.78904 A28 2.13718 -0.00011 0.00063 -0.00002 0.00060 2.13778 A29 2.04562 -0.00007 0.00430 0.00056 0.00514 2.05076 A30 2.10037 0.00019 -0.00491 -0.00053 -0.00574 2.09463 A31 2.10674 -0.00006 0.00093 0.00045 0.00137 2.10811 A32 2.07961 -0.00011 0.00259 0.00018 0.00278 2.08239 A33 2.09682 0.00018 -0.00352 -0.00063 -0.00414 2.09267 A34 2.14775 0.00011 -0.00156 0.00029 -0.00127 2.14647 A35 2.10359 0.00007 0.00015 0.00085 0.00100 2.10458 A36 2.03184 -0.00018 0.00141 -0.00113 0.00028 2.03212 A37 2.10403 0.00010 -0.00069 0.00064 -0.00005 2.10398 A38 2.14771 0.00009 -0.00124 0.00028 -0.00096 2.14674 A39 2.03143 -0.00018 0.00193 -0.00092 0.00101 2.03243 D1 -1.82161 0.00027 0.02261 0.02238 0.04507 -1.77654 D2 -0.34102 0.00005 0.00486 0.00395 0.00892 -0.33211 D3 0.03894 0.00000 0.00732 0.00611 0.01340 0.05234 D4 -0.00495 -0.00009 -0.00834 -0.00686 -0.01515 -0.02010 D5 -2.18072 -0.00019 -0.00728 -0.00970 -0.01703 -2.19775 D6 3.12521 -0.00017 -0.01090 -0.01166 -0.02252 3.10270 D7 -1.05996 0.00000 -0.01840 -0.01401 -0.03201 -1.09198 D8 0.98586 0.00006 -0.00777 -0.00654 -0.01449 0.97137 D9 3.08387 0.00022 -0.01527 -0.00888 -0.02399 3.05988 D10 -1.08709 0.00002 -0.01169 -0.00928 -0.02115 -1.10824 D11 1.05963 0.00010 -0.00993 -0.00774 -0.01790 1.04173 D12 3.09488 -0.00002 -0.00882 -0.00775 -0.01640 3.07848 D13 1.42245 -0.00020 -0.00570 -0.00396 -0.00978 1.41267 D14 -0.01123 0.00011 -0.00163 -0.00051 -0.00213 -0.01337 D15 3.12901 0.00001 -0.00243 -0.00095 -0.00337 3.12564 D16 -1.70969 -0.00021 -0.00493 -0.00350 -0.00854 -1.71824 D17 3.13981 0.00010 -0.00086 -0.00005 -0.00090 3.13891 D18 -0.00314 0.00000 -0.00166 -0.00048 -0.00213 -0.00527 D19 0.00723 -0.00009 0.00774 0.00336 0.01104 0.01827 D20 -3.14047 -0.00006 0.00814 0.00378 0.01188 -3.12858 D21 3.13949 -0.00008 0.00696 0.00290 0.00980 -3.13390 D22 -0.00821 -0.00004 0.00737 0.00332 0.01064 0.00244 D23 -1.44942 0.00044 0.00978 0.01167 0.02150 -1.42792 D24 1.69536 0.00035 0.01114 0.01267 0.02384 1.71920 D25 0.01137 -0.00006 -0.00626 -0.00322 -0.00946 0.00191 D26 -3.12704 -0.00015 -0.00490 -0.00222 -0.00712 -3.13416 D27 -3.12891 0.00004 -0.00549 -0.00280 -0.00827 -3.13718 D28 0.01586 -0.00006 -0.00413 -0.00180 -0.00592 0.00994 D29 1.25247 -0.00013 -0.00667 -0.00807 -0.01473 1.23774 D30 1.60984 -0.00029 -0.00271 -0.00459 -0.00738 1.60246 D31 -0.00742 -0.00001 0.00824 0.00418 0.01239 0.00497 D32 3.11206 -0.00002 -0.00037 -0.00051 -0.00090 3.11116 D33 -1.89247 -0.00003 -0.00810 -0.00913 -0.01718 -1.90965 D34 -1.53510 -0.00019 -0.00413 -0.00564 -0.00983 -1.54493 D35 3.13082 0.00009 0.00682 0.00312 0.00994 3.14077 D36 -0.03289 0.00007 -0.00179 -0.00156 -0.00334 -0.03623 D37 3.13499 0.00004 -0.00050 -0.00070 -0.00118 3.13380 D38 -0.01068 0.00005 -0.00066 -0.00046 -0.00111 -0.01179 D39 -0.00319 -0.00005 0.00095 0.00037 0.00131 -0.00189 D40 3.13432 -0.00005 0.00079 0.00061 0.00139 3.13571 D41 -1.71255 0.00016 -0.00218 -0.00242 -0.00457 -1.71713 D42 1.43295 0.00008 -0.00722 -0.00511 -0.01230 1.42066 D43 0.00412 0.00003 -0.00269 -0.00161 -0.00431 -0.00018 D44 -3.13355 -0.00005 -0.00773 -0.00430 -0.01203 3.13760 D45 -3.11650 0.00004 0.00554 0.00282 0.00843 -3.10807 D46 0.02901 -0.00004 0.00050 0.00013 0.00071 0.02972 D47 -1.43896 0.00020 0.00409 0.00902 0.01307 -1.42590 D48 1.69501 0.00020 0.00373 0.00886 0.01255 1.70756 D49 -1.48788 0.00011 0.00184 0.00515 0.00699 -1.48089 D50 1.64610 0.00011 0.00148 0.00500 0.00647 1.65257 D51 -3.13710 -0.00003 -0.00399 -0.00150 -0.00543 3.14066 D52 -0.00312 -0.00003 -0.00435 -0.00165 -0.00594 -0.00907 D53 -0.01810 -0.00004 -0.01284 -0.00629 -0.01913 -0.03722 D54 3.11588 -0.00004 -0.01320 -0.00644 -0.01964 3.09623 D55 -1.34454 -0.00013 -0.01813 -0.01367 -0.03185 -1.37639 D56 1.80322 -0.00017 -0.01857 -0.01410 -0.03272 1.77049 D57 -0.00378 0.00002 -0.00535 -0.00218 -0.00749 -0.01127 D58 -3.13920 -0.00002 -0.00578 -0.00261 -0.00836 3.13562 D59 3.13378 0.00010 -0.00011 0.00059 0.00045 3.13423 D60 -0.00164 0.00006 -0.00055 0.00017 -0.00043 -0.00207 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.121642 0.001800 NO RMS Displacement 0.024721 0.001200 NO Predicted change in Energy=-7.065225D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.078172 0.162545 -0.632705 2 8 0 1.970188 1.622752 -0.755344 3 8 0 1.641306 -0.681603 -1.755851 4 6 0 -0.750777 -2.121859 0.803130 5 6 0 -1.510871 -1.525408 -0.144077 6 6 0 -1.765447 -0.086132 -0.156730 7 6 0 -1.142124 0.730120 0.936305 8 6 0 -0.329993 0.008682 1.912207 9 6 0 -0.137242 -1.332491 1.850409 10 1 0 -0.586518 -3.195416 0.780138 11 1 0 -1.960226 -2.114175 -0.939669 12 1 0 0.131339 0.588447 2.708292 13 1 0 0.480345 -1.826141 2.596425 14 6 0 -2.543656 0.435993 -1.132721 15 1 0 -2.779006 1.492460 -1.198280 16 1 0 -2.965214 -0.201567 -1.903179 17 6 0 -1.260144 2.074067 1.035752 18 1 0 -0.786098 2.610586 1.851367 19 1 0 -1.813516 2.672673 0.321089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469321 0.000000 3 O 1.471359 2.533620 0.000000 4 C 3.909357 4.884117 3.787450 0.000000 5 C 3.996144 4.733109 3.639511 1.353033 0.000000 6 C 3.880953 4.151335 3.810215 2.468820 1.461672 7 C 3.626877 3.653074 4.121668 2.881783 2.527965 8 C 3.507065 3.874517 4.221039 2.438507 2.824218 9 C 3.648156 4.468184 4.073328 1.447867 2.429413 10 H 4.513601 5.666497 4.208764 1.086294 2.120738 11 H 4.646109 5.426485 3.960990 2.121362 1.086984 12 H 3.890219 4.055604 4.880738 3.428342 3.911681 13 H 4.115240 5.034764 4.647591 2.195226 3.400843 14 C 4.656831 4.682477 4.376210 3.674853 2.427170 15 H 5.067615 4.771584 4.957479 4.602462 3.439046 16 H 5.213676 5.385522 4.633806 3.989406 2.638580 17 C 4.193092 3.721123 4.879056 4.233127 3.796193 18 H 4.513042 3.920187 5.453698 4.847276 4.649036 19 H 4.728181 4.071542 5.244106 4.934502 4.234602 6 7 8 9 10 6 C 0.000000 7 C 1.499842 0.000000 8 C 2.519924 1.460279 0.000000 9 C 2.869332 2.469764 1.356361 0.000000 10 H 3.454743 3.967735 3.407878 2.194953 0.000000 11 H 2.182634 3.504081 3.911186 3.423279 2.452325 12 H 3.501601 2.186714 1.087523 2.120873 4.307055 13 H 3.956144 3.452952 2.119287 1.087035 2.512371 14 C 1.353064 2.516281 3.788731 4.221069 4.547148 15 H 2.145712 2.795890 4.227812 4.924811 5.540517 16 H 2.121991 3.500624 4.641741 4.833821 4.671350 17 C 2.518691 1.352779 2.428821 3.678208 5.318512 18 H 3.501980 2.121378 2.642279 3.996106 5.907370 19 H 2.800290 2.145406 3.439381 4.603264 6.012547 11 12 13 14 15 11 H 0.000000 12 H 4.998643 0.000000 13 H 4.306195 2.442244 0.000000 14 C 2.623169 4.683185 5.307388 0.000000 15 H 3.707437 4.954660 6.003022 1.084348 0.000000 16 H 2.365675 5.610563 5.895553 1.085265 1.844257 17 C 4.683351 2.634517 4.547156 3.005489 2.763351 18 H 5.611757 2.380138 4.673707 4.089333 3.810805 19 H 4.952266 3.718224 5.538797 2.765755 2.152570 16 17 18 19 16 H 0.000000 17 C 4.089387 0.000000 18 H 5.172365 1.085265 0.000000 19 H 3.812484 1.084109 1.844232 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 16 0 -2.237960 -0.175431 -0.083992 2 8 0 -2.396141 1.283884 -0.149444 3 8 0 -2.100010 -0.819416 1.231740 4 6 0 1.217898 -2.001416 -0.160792 5 6 0 1.503775 -1.190896 0.884211 6 6 0 1.522683 0.265962 0.767204 7 6 0 1.205752 0.850073 -0.577375 8 6 0 0.900134 -0.095051 -1.647774 9 6 0 0.898065 -1.437713 -1.455499 10 1 0 1.216231 -3.080384 -0.034857 11 1 0 1.729647 -1.611633 1.860682 12 1 0 0.664674 0.314575 -2.627301 13 1 0 0.658900 -2.103017 -2.281220 14 6 0 1.826275 1.009751 1.855961 15 1 0 1.865448 2.093250 1.838471 16 1 0 2.042364 0.533824 2.807064 17 6 0 1.151337 2.178003 -0.829670 18 1 0 0.917287 2.541208 -1.825211 19 1 0 1.326485 2.931051 -0.069714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1842391 0.7359061 0.6768130 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.7558521059 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.80D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.005455 -0.012134 0.009966 Ang= -1.90 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196287188 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0068 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 16 -0.000459978 -0.000203582 -0.003920555 2 8 -0.000547232 -0.004213564 -0.000116584 3 8 0.001135011 0.004223611 0.004953807 4 6 -0.000724621 0.000194779 -0.001607578 5 6 0.000389511 -0.000760211 0.000194968 6 6 -0.000836884 0.000843316 0.000105464 7 6 0.000249443 -0.000248046 -0.001856342 8 6 0.000934035 -0.001324220 0.000866549 9 6 0.000305555 0.001522045 0.000891211 10 1 0.000229278 0.000112112 0.000104445 11 1 -0.000201102 0.000130899 0.000126986 12 1 -0.000310136 0.000595515 -0.000392865 13 1 -0.000277734 -0.000339364 -0.000188319 14 6 0.000210535 -0.000558616 0.000380722 15 1 -0.000174913 0.000026644 -0.000214658 16 1 -0.000162931 -0.000136273 -0.000283393 17 6 0.000164036 -0.000462805 0.000668580 18 1 0.000468071 0.000382832 -0.000056264 19 1 -0.000389945 0.000214929 0.000343826 ------------------------------------------------------------------- Cartesian Forces: Max 0.004953807 RMS 0.001297143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005908555 RMS 0.000743956 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.35D-05 DEPred=-7.07D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.0524D+00 6.3546D-01 Trust test= 1.18D+00 RLast= 2.12D-01 DXMaxT set to 6.35D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.01237 0.01365 0.02007 0.02398 Eigenvalues --- 0.02641 0.02685 0.02791 0.02836 0.02837 Eigenvalues --- 0.02837 0.02964 0.03079 0.03564 0.03964 Eigenvalues --- 0.04588 0.05163 0.07477 0.08190 0.11123 Eigenvalues --- 0.14523 0.15596 0.15996 0.16000 0.16000 Eigenvalues --- 0.16002 0.16179 0.16635 0.18882 0.19915 Eigenvalues --- 0.21020 0.22264 0.29042 0.31356 0.32063 Eigenvalues --- 0.34718 0.34767 0.34958 0.34962 0.35459 Eigenvalues --- 0.35878 0.35942 0.35968 0.36732 0.41334 Eigenvalues --- 0.51150 0.55438 0.56329 0.56500 1.08603 Eigenvalues --- 1.55247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.12599200D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.43976 4.65810 -1.94328 -1.27506 Iteration 1 RMS(Cart)= 0.01066141 RMS(Int)= 0.00010676 Iteration 2 RMS(Cart)= 0.00004067 RMS(Int)= 0.00010066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77661 -0.00368 0.00247 -0.00195 0.00056 2.77718 R2 2.78047 -0.00591 0.00258 -0.00031 0.00230 2.78276 R3 6.85380 0.00024 0.01318 -0.02811 -0.01502 6.83878 R4 6.62739 -0.00003 0.04063 -0.08892 -0.04818 6.57922 R5 6.90331 -0.00056 0.04447 -0.08623 -0.04178 6.86153 R6 6.87768 -0.00001 0.01981 -0.04291 -0.02312 6.85456 R7 2.55686 -0.00086 0.00064 0.00034 0.00095 2.55782 R8 2.73607 0.00083 -0.00066 -0.00042 -0.00114 2.73494 R9 2.05280 -0.00008 0.00009 -0.00003 0.00006 2.05286 R10 2.76216 -0.00016 -0.00003 -0.00063 -0.00064 2.76152 R11 2.05410 -0.00008 -0.00001 0.00011 0.00010 2.05420 R12 2.83429 0.00002 -0.00133 0.00081 -0.00050 2.83379 R13 2.55692 -0.00010 0.00024 -0.00034 -0.00011 2.55681 R14 2.75953 0.00040 -0.00016 -0.00127 -0.00139 2.75814 R15 2.55638 0.00018 0.00014 -0.00063 -0.00049 2.55589 R16 2.56315 -0.00096 0.00037 0.00098 0.00133 2.56448 R17 2.05512 -0.00010 0.00000 0.00018 0.00018 2.05530 R18 2.05420 -0.00013 0.00009 0.00011 0.00020 2.05440 R19 2.04912 0.00008 0.00011 -0.00018 -0.00007 2.04905 R20 2.05085 0.00034 -0.00030 -0.00016 -0.00046 2.05039 R21 2.05085 0.00035 -0.00031 -0.00016 -0.00046 2.05039 R22 2.04867 0.00009 0.00013 -0.00028 -0.00015 2.04852 A1 2.07673 -0.00099 0.00014 0.00601 0.00584 2.08257 A2 1.62453 0.00024 0.00864 -0.01712 -0.00844 1.61608 A3 1.72782 -0.00026 0.00376 -0.00692 -0.00307 1.72475 A4 1.90167 -0.00009 0.00491 -0.00987 -0.00508 1.89659 A5 1.62294 0.00096 -0.00653 0.01275 0.00607 1.62902 A6 2.09912 0.00030 -0.00029 -0.00068 -0.00100 2.09812 A7 2.10109 0.00008 -0.00071 0.00098 0.00028 2.10137 A8 2.08293 -0.00038 0.00101 -0.00030 0.00072 2.08365 A9 1.49641 -0.00055 0.01222 -0.02559 -0.01340 1.48301 A10 1.48943 -0.00025 -0.00451 0.00895 0.00442 1.49384 A11 1.73096 0.00071 -0.00819 0.01733 0.00915 1.74012 A12 2.13883 0.00017 0.00002 -0.00012 -0.00012 2.13871 A13 2.10117 0.00013 -0.00096 0.00138 0.00053 2.10170 A14 2.04319 -0.00030 0.00094 -0.00126 -0.00041 2.04278 A15 2.04564 -0.00047 0.00041 0.00073 0.00108 2.04671 A16 2.07875 -0.00081 0.00183 -0.00028 0.00158 2.08033 A17 2.15879 0.00128 -0.00224 -0.00046 -0.00266 2.15613 A18 1.53936 0.00022 -0.00611 0.01081 0.00459 1.54395 A19 1.83873 -0.00010 -0.00197 0.00329 0.00148 1.84021 A20 1.72094 -0.00039 -0.00443 0.00905 0.00449 1.72543 A21 1.52715 -0.00024 0.00740 -0.01761 -0.01014 1.51701 A22 1.43600 0.00052 -0.00110 0.00059 -0.00030 1.43570 A23 2.03677 0.00043 -0.00021 -0.00057 -0.00085 2.03592 A24 2.16276 0.00056 -0.00194 -0.00039 -0.00235 2.16041 A25 2.08312 -0.00099 0.00233 0.00070 0.00297 2.08609 A26 1.48342 -0.00004 0.00352 -0.00881 -0.00535 1.47807 A27 1.78904 -0.00011 0.00712 -0.01609 -0.00933 1.77971 A28 2.13778 -0.00019 0.00036 -0.00013 0.00021 2.13800 A29 2.05076 -0.00038 0.00109 0.00072 0.00212 2.05288 A30 2.09463 0.00057 -0.00140 -0.00060 -0.00235 2.09228 A31 2.10811 -0.00024 -0.00008 0.00069 0.00059 2.10869 A32 2.08239 -0.00032 0.00109 -0.00011 0.00099 2.08338 A33 2.09267 0.00056 -0.00101 -0.00057 -0.00157 2.09111 A34 2.14647 0.00031 -0.00115 0.00071 -0.00044 2.14604 A35 2.10458 -0.00007 -0.00100 0.00271 0.00171 2.10629 A36 2.03212 -0.00024 0.00215 -0.00342 -0.00127 2.03085 A37 2.10398 0.00007 -0.00117 0.00224 0.00107 2.10505 A38 2.14674 0.00024 -0.00098 0.00073 -0.00025 2.14649 A39 2.03243 -0.00031 0.00215 -0.00297 -0.00082 2.03161 D1 -1.77654 0.00018 -0.01848 0.03574 0.01739 -1.75915 D2 -0.33211 -0.00004 -0.00297 0.00716 0.00432 -0.32779 D3 0.05234 -0.00008 -0.00441 0.01082 0.00638 0.05872 D4 -0.02010 -0.00004 0.00488 -0.01217 -0.00725 -0.02735 D5 -2.19775 -0.00068 0.00921 -0.01563 -0.00646 -2.20421 D6 3.10270 -0.00076 0.00988 -0.01564 -0.00577 3.09693 D7 -1.09198 -0.00020 0.00864 -0.01848 -0.00942 -1.10140 D8 0.97137 0.00024 0.00507 -0.01194 -0.00709 0.96428 D9 3.05988 0.00081 0.00382 -0.01477 -0.01074 3.04914 D10 -1.10824 0.00019 0.00674 -0.01654 -0.00996 -1.11820 D11 1.04173 0.00048 0.00565 -0.01420 -0.00876 1.03298 D12 3.07848 0.00013 0.00563 -0.01440 -0.00858 3.06990 D13 1.41267 -0.00056 0.00253 -0.00658 -0.00417 1.40850 D14 -0.01337 0.00013 -0.00016 -0.00054 -0.00069 -0.01405 D15 3.12564 -0.00005 0.00001 -0.00136 -0.00134 3.12430 D16 -1.71824 -0.00048 0.00227 -0.00647 -0.00432 -1.72256 D17 3.13891 0.00021 -0.00041 -0.00043 -0.00084 3.13807 D18 -0.00527 0.00003 -0.00025 -0.00125 -0.00149 -0.00676 D19 0.01827 -0.00024 -0.00042 0.00552 0.00502 0.02329 D20 -3.12858 -0.00008 -0.00072 0.00675 0.00597 -3.12261 D21 -3.13390 -0.00032 -0.00017 0.00541 0.00517 -3.12872 D22 0.00244 -0.00016 -0.00047 0.00665 0.00612 0.00856 D23 -1.42792 0.00089 -0.01068 0.01889 0.00826 -1.41965 D24 1.71920 0.00068 -0.01133 0.02004 0.00877 1.72797 D25 0.00191 0.00005 0.00101 -0.00590 -0.00488 -0.00297 D26 -3.13416 -0.00017 0.00036 -0.00475 -0.00437 -3.13854 D27 -3.13718 0.00022 0.00085 -0.00511 -0.00425 -3.14142 D28 0.00994 0.00000 0.00020 -0.00395 -0.00374 0.00619 D29 1.23774 -0.00020 0.00736 -0.01274 -0.00536 1.23238 D30 1.60246 -0.00050 0.00488 -0.00797 -0.00314 1.59932 D31 0.00497 -0.00010 -0.00122 0.00747 0.00620 0.01117 D32 3.11116 -0.00007 0.00048 -0.00129 -0.00080 3.11036 D33 -1.90965 0.00001 0.00803 -0.01395 -0.00587 -1.91553 D34 -1.54493 -0.00029 0.00555 -0.00918 -0.00366 -1.54858 D35 3.14077 0.00011 -0.00055 0.00625 0.00569 -3.13673 D36 -0.03623 0.00014 0.00115 -0.00250 -0.00131 -0.03754 D37 3.13380 0.00010 0.00061 -0.00077 -0.00015 3.13365 D38 -0.01179 0.00010 0.00032 -0.00024 0.00009 -0.01170 D39 -0.00189 -0.00012 -0.00007 0.00046 0.00037 -0.00151 D40 3.13571 -0.00012 -0.00036 0.00099 0.00061 3.13632 D41 -1.71713 0.00054 0.00209 -0.00427 -0.00220 -1.71933 D42 1.42066 0.00049 0.00304 -0.00916 -0.00613 1.41452 D43 -0.00018 -0.00001 0.00072 -0.00299 -0.00227 -0.00246 D44 3.13760 -0.00006 0.00167 -0.00789 -0.00621 3.13139 D45 -3.10807 -0.00007 -0.00097 0.00536 0.00452 -3.10355 D46 0.02972 -0.00012 -0.00002 0.00047 0.00059 0.03030 D47 -1.42590 0.00054 -0.00999 0.01302 0.00297 -1.42293 D48 1.70756 0.00055 -0.00998 0.01271 0.00268 1.71024 D49 -1.48089 -0.00004 -0.00610 0.00850 0.00239 -1.47850 D50 1.65257 -0.00004 -0.00609 0.00819 0.00210 1.65467 D51 3.14066 0.00013 -0.00021 -0.00285 -0.00299 3.13767 D52 -0.00907 0.00013 -0.00019 -0.00316 -0.00329 -0.01236 D53 -0.03722 0.00019 0.00161 -0.01185 -0.01026 -0.04748 D54 3.09623 0.00019 0.00162 -0.01216 -0.01055 3.08568 D55 -1.37639 0.00010 0.00900 -0.02219 -0.01325 -1.38964 D56 1.77049 -0.00006 0.00929 -0.02343 -0.01421 1.75629 D57 -0.01127 0.00018 0.00012 -0.00355 -0.00339 -0.01465 D58 3.13562 0.00003 0.00042 -0.00480 -0.00435 3.13127 D59 3.13423 0.00024 -0.00075 0.00146 0.00062 3.13485 D60 -0.00207 0.00008 -0.00046 0.00021 -0.00034 -0.00241 Item Value Threshold Converged? Maximum Force 0.005909 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.050494 0.001800 NO RMS Displacement 0.010653 0.001200 NO Predicted change in Energy=-1.272614D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.077482 0.157693 -0.611858 2 8 0 1.957106 1.617318 -0.733444 3 8 0 1.642613 -0.697332 -1.729131 4 6 0 -0.747919 -2.121395 0.797865 5 6 0 -1.513919 -1.524986 -0.145324 6 6 0 -1.768001 -0.085958 -0.157007 7 6 0 -1.143731 0.730818 0.934737 8 6 0 -0.324330 0.010521 1.904286 9 6 0 -0.127907 -1.330687 1.839472 10 1 0 -0.584567 -3.195128 0.775116 11 1 0 -1.968068 -2.113493 -0.938453 12 1 0 0.144033 0.589011 2.697319 13 1 0 0.499052 -1.821499 2.579675 14 6 0 -2.547539 0.438684 -1.130504 15 1 0 -2.781576 1.495569 -1.193393 16 1 0 -2.972242 -0.195497 -1.901678 17 6 0 -1.263053 2.074651 1.030582 18 1 0 -0.791991 2.614427 1.845450 19 1 0 -1.814924 2.670817 0.312849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469619 0.000000 3 O 1.472574 2.539272 0.000000 4 C 3.894156 4.862103 3.758764 0.000000 5 C 3.993397 4.718896 3.627278 1.353538 0.000000 6 C 3.879948 4.136406 3.804949 2.468877 1.461334 7 C 3.618928 3.630965 4.110902 2.882797 2.528284 8 C 3.481571 3.839840 4.191853 2.438987 2.823792 9 C 3.617739 4.433725 4.033709 1.447266 2.428620 10 H 4.500179 5.647610 4.179781 1.086326 2.121387 11 H 4.650959 5.419223 3.958245 2.122176 1.087036 12 H 3.856801 4.014323 4.847048 3.427799 3.911317 13 H 4.073638 4.992810 4.597531 2.195385 3.400822 14 C 4.662485 4.673186 4.382494 3.675765 2.427952 15 H 5.073316 4.762508 4.966817 4.602531 3.439353 16 H 5.223800 5.380478 4.645266 3.993023 2.641785 17 C 4.187065 3.700050 4.872658 4.233949 3.795138 18 H 4.506415 3.899033 5.447262 4.850503 4.649634 19 H 4.724585 4.053739 5.241056 4.933461 4.231464 6 7 8 9 10 6 C 0.000000 7 C 1.499580 0.000000 8 C 2.518417 1.459545 0.000000 9 C 2.867959 2.469868 1.357063 0.000000 10 H 3.454897 3.968778 3.408656 2.194888 0.000000 11 H 2.182106 3.504066 3.910815 3.422842 2.453636 12 H 3.501233 2.187496 1.087619 2.120163 4.306441 13 H 3.954878 3.452373 2.119058 1.087140 2.513467 14 C 1.353006 2.514208 3.786282 4.219722 4.548542 15 H 2.145380 2.792188 4.223629 4.922190 5.541165 16 H 2.122751 3.499537 4.641039 4.834781 4.675896 17 C 2.516658 1.352520 2.430060 3.679563 5.319415 18 H 3.500644 2.121580 2.646222 4.000620 5.910970 19 H 2.796922 2.144957 3.439727 4.603112 6.011388 11 12 13 14 15 11 H 0.000000 12 H 4.998334 0.000000 13 H 4.306874 2.439352 0.000000 14 C 2.624172 4.681814 5.306182 0.000000 15 H 3.708385 4.951633 6.000125 1.084313 0.000000 16 H 2.369573 5.610472 5.897142 1.085019 1.843292 17 C 4.681313 2.639134 4.548042 2.999431 2.754507 18 H 5.611284 2.388331 4.677960 4.083150 3.800640 19 H 4.947609 3.722516 5.538401 2.757247 2.141119 16 17 18 19 16 H 0.000000 17 C 4.083264 0.000000 18 H 5.166250 1.085020 0.000000 19 H 3.802535 1.084028 1.843486 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 16 0 -2.235075 -0.158308 -0.069350 2 8 0 -2.368416 1.304247 -0.123513 3 8 0 -2.084421 -0.820828 1.237113 4 6 0 1.189403 -2.009236 -0.176418 5 6 0 1.503309 -1.205332 0.866303 6 6 0 1.534260 0.251369 0.754223 7 6 0 1.203956 0.844741 -0.582769 8 6 0 0.866510 -0.092428 -1.649594 9 6 0 0.849921 -1.436269 -1.461346 10 1 0 1.180203 -3.088714 -0.054977 11 1 0 1.743173 -1.631526 1.837112 12 1 0 0.614777 0.321415 -2.623391 13 1 0 0.582715 -2.094084 -2.284604 14 6 0 1.860688 0.990012 1.839800 15 1 0 1.909407 2.073106 1.823426 16 1 0 2.086883 0.511872 2.787157 17 6 0 1.158744 2.174648 -0.824876 18 1 0 0.917245 2.548161 -1.814540 19 1 0 1.348745 2.920308 -0.061327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1864011 0.7413930 0.6797830 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 661.5999195984 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.80D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.002433 -0.005037 0.004220 Ang= -0.80 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196278149 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0068 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 16 -0.000147042 -0.001304129 -0.003683463 2 8 -0.000878913 -0.004517761 -0.000823502 3 8 0.001191315 0.005630775 0.005471240 4 6 -0.001128596 0.000303880 -0.002017337 5 6 0.000525911 -0.001013203 0.000298878 6 6 -0.000995235 0.001054705 0.000021107 7 6 0.000441251 -0.000406247 -0.002386557 8 6 0.001229306 -0.001678899 0.001263183 9 6 0.000353363 0.001981088 0.001121981 10 1 0.000293895 0.000176451 0.000057504 11 1 -0.000155349 0.000091428 0.000184710 12 1 -0.000472407 0.000736537 -0.000470470 13 1 -0.000409342 -0.000411800 -0.000224148 14 6 0.000057364 -0.000669855 0.000255758 15 1 -0.000184500 0.000005913 -0.000205575 16 1 -0.000158552 -0.000368444 -0.000357135 17 6 0.000255941 -0.000214634 0.001019311 18 1 0.000730106 0.000405926 0.000021994 19 1 -0.000548514 0.000198269 0.000452518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005630775 RMS 0.001517553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007035672 RMS 0.000924070 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= 9.04D-06 DEPred=-1.27D-05 R=-7.10D-01 Trust test=-7.10D-01 RLast= 8.90D-02 DXMaxT set to 3.18D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.01233 0.01373 0.01979 0.02398 Eigenvalues --- 0.02640 0.02684 0.02786 0.02807 0.02837 Eigenvalues --- 0.02837 0.02839 0.03072 0.03370 0.03958 Eigenvalues --- 0.04559 0.05167 0.07363 0.08070 0.11109 Eigenvalues --- 0.14514 0.15504 0.15990 0.16000 0.16000 Eigenvalues --- 0.16002 0.16051 0.16635 0.18354 0.19681 Eigenvalues --- 0.20799 0.22017 0.28722 0.31267 0.31983 Eigenvalues --- 0.34706 0.34762 0.34936 0.34961 0.34964 Eigenvalues --- 0.35855 0.35941 0.35967 0.36170 0.41686 Eigenvalues --- 0.51125 0.54565 0.56351 0.56488 0.86475 Eigenvalues --- 1.12814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.31857960D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.28984 -5.13310 6.29188 0.00000 -2.44862 Iteration 1 RMS(Cart)= 0.03430084 RMS(Int)= 0.00043892 Iteration 2 RMS(Cart)= 0.00051106 RMS(Int)= 0.00010557 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77718 -0.00385 -0.00595 0.00083 -0.00515 2.77203 R2 2.78276 -0.00704 -0.01093 0.00285 -0.00812 2.77465 R3 6.83878 0.00024 0.07551 -0.02785 0.04785 6.88663 R4 6.57922 -0.00006 0.25740 -0.09739 0.15998 6.73920 R5 6.86153 -0.00058 0.24778 -0.09386 0.15383 7.01536 R6 6.85456 0.00006 0.12052 -0.04512 0.07536 6.92992 R7 2.55782 -0.00123 -0.00168 0.00011 -0.00151 2.55631 R8 2.73494 0.00112 0.00509 -0.00183 0.00335 2.73829 R9 2.05286 -0.00013 0.00027 -0.00019 0.00009 2.05295 R10 2.76152 -0.00022 0.00292 -0.00152 0.00134 2.76286 R11 2.05420 -0.00012 -0.00024 0.00012 -0.00012 2.05408 R12 2.83379 0.00038 -0.00451 0.00353 -0.00103 2.83276 R13 2.55681 -0.00001 -0.00034 0.00003 -0.00030 2.55651 R14 2.75814 0.00051 0.00586 -0.00253 0.00328 2.76142 R15 2.55589 0.00045 0.00031 -0.00012 0.00019 2.55609 R16 2.56448 -0.00128 -0.00461 0.00132 -0.00325 2.56123 R17 2.05530 -0.00015 -0.00051 0.00025 -0.00025 2.05505 R18 2.05440 -0.00020 -0.00029 -0.00001 -0.00030 2.05410 R19 2.04905 0.00006 0.00118 -0.00087 0.00031 2.04936 R20 2.05039 0.00053 0.00063 -0.00010 0.00053 2.05091 R21 2.05039 0.00054 0.00066 -0.00008 0.00057 2.05096 R22 2.04852 0.00009 0.00141 -0.00097 0.00044 2.04895 A1 2.08257 -0.00184 -0.00231 -0.00094 -0.00288 2.07969 A2 1.61608 0.00045 0.04739 -0.01805 0.02935 1.64543 A3 1.72475 -0.00028 0.02261 -0.00848 0.01406 1.73881 A4 1.89659 -0.00002 0.03035 -0.01125 0.01922 1.91581 A5 1.62902 0.00108 -0.03669 0.01380 -0.02279 1.60622 A6 2.09812 0.00043 0.00278 -0.00080 0.00199 2.10011 A7 2.10137 0.00002 0.00057 0.00000 0.00057 2.10194 A8 2.08365 -0.00045 -0.00333 0.00079 -0.00254 2.08111 A9 1.48301 -0.00057 0.07309 -0.02789 0.04517 1.52818 A10 1.49384 -0.00031 -0.02588 0.00955 -0.01625 1.47759 A11 1.74012 0.00082 -0.04934 0.01910 -0.03033 1.70979 A12 2.13871 0.00025 -0.00037 0.00016 -0.00022 2.13848 A13 2.10170 0.00013 0.00078 0.00018 0.00086 2.10256 A14 2.04278 -0.00039 -0.00041 -0.00034 -0.00063 2.04214 A15 2.04671 -0.00066 -0.00224 0.00050 -0.00168 2.04504 A16 2.08033 -0.00143 0.00194 -0.00272 -0.00081 2.07952 A17 2.15613 0.00208 0.00032 0.00221 0.00250 2.15863 A18 1.54395 0.00025 -0.03233 0.01180 -0.02036 1.52358 A19 1.84021 -0.00014 -0.01064 0.00339 -0.00729 1.83292 A20 1.72543 -0.00063 -0.02345 0.00814 -0.01522 1.71021 A21 1.51701 -0.00007 0.04735 -0.01819 0.02917 1.54618 A22 1.43570 0.00058 -0.00185 0.00058 -0.00140 1.43430 A23 2.03592 0.00050 0.00324 -0.00126 0.00205 2.03797 A24 2.16041 0.00105 -0.00094 0.00231 0.00138 2.16179 A25 2.08609 -0.00154 -0.00163 -0.00143 -0.00300 2.08309 A26 1.47807 -0.00005 0.02637 -0.01044 0.01601 1.49409 A27 1.77971 -0.00009 0.04756 -0.01893 0.02868 1.80839 A28 2.13800 -0.00021 -0.00051 0.00002 -0.00051 2.13749 A29 2.05288 -0.00057 -0.00731 0.00219 -0.00542 2.04746 A30 2.09228 0.00078 0.00785 -0.00225 0.00596 2.09824 A31 2.10869 -0.00031 -0.00265 0.00121 -0.00146 2.10723 A32 2.08338 -0.00039 -0.00347 0.00079 -0.00267 2.08071 A33 2.09111 0.00070 0.00611 -0.00199 0.00413 2.09524 A34 2.14604 0.00042 0.00044 0.00074 0.00119 2.14722 A35 2.10629 -0.00029 -0.00185 0.00131 -0.00054 2.10575 A36 2.03085 -0.00013 0.00140 -0.00205 -0.00064 2.03021 A37 2.10505 -0.00008 -0.00046 0.00082 0.00035 2.10541 A38 2.14649 0.00032 0.00021 0.00075 0.00096 2.14745 A39 2.03161 -0.00024 0.00025 -0.00157 -0.00131 2.03030 D1 -1.75915 0.00013 -0.10690 0.04044 -0.06688 -1.82603 D2 -0.32779 -0.00016 -0.01884 0.00675 -0.01223 -0.34002 D3 0.05872 -0.00022 -0.02845 0.01000 -0.01842 0.04029 D4 -0.02735 0.00012 0.03193 -0.01117 0.02068 -0.00667 D5 -2.20421 -0.00104 0.04436 -0.01788 0.02649 -2.17772 D6 3.09693 -0.00137 0.05855 -0.02275 0.03577 3.13270 D7 -1.10140 -0.00059 0.07392 -0.02729 0.04621 -1.05518 D8 0.96428 0.00044 0.03085 -0.01100 0.02000 0.98427 D9 3.04914 0.00123 0.04621 -0.01555 0.03044 3.07958 D10 -1.11820 0.00042 0.04463 -0.01604 0.02885 -1.08935 D11 1.03298 0.00081 0.03717 -0.01319 0.02427 1.05725 D12 3.06990 0.00037 0.03434 -0.01208 0.02203 3.09193 D13 1.40850 -0.00067 0.02056 -0.00780 0.01290 1.42141 D14 -0.01405 0.00013 0.00368 -0.00088 0.00278 -0.01127 D15 3.12430 -0.00006 0.00595 -0.00184 0.00412 3.12842 D16 -1.72256 -0.00055 0.01736 -0.00703 0.01044 -1.71212 D17 3.13807 0.00025 0.00047 -0.00011 0.00032 3.13839 D18 -0.00676 0.00006 0.00274 -0.00107 0.00166 -0.00510 D19 0.02329 -0.00031 -0.01932 0.00692 -0.01236 0.01093 D20 -3.12261 -0.00011 -0.02085 0.00855 -0.01230 -3.13491 D21 -3.12872 -0.00043 -0.01612 0.00615 -0.00991 -3.13864 D22 0.00856 -0.00023 -0.01765 0.00778 -0.00985 -0.00129 D23 -1.41965 0.00105 -0.05370 0.02024 -0.03349 -1.45314 D24 1.72797 0.00080 -0.05915 0.02240 -0.03675 1.69122 D25 -0.00297 0.00012 0.01701 -0.00696 0.01003 0.00707 D26 -3.13854 -0.00014 0.01155 -0.00480 0.00678 -3.13176 D27 -3.14142 0.00029 0.01481 -0.00603 0.00873 -3.13269 D28 0.00619 0.00004 0.00936 -0.00387 0.00547 0.01167 D29 1.23238 -0.00029 0.03733 -0.01418 0.02315 1.25553 D30 1.59932 -0.00049 0.01978 -0.00779 0.01211 1.61143 D31 0.01117 -0.00018 -0.02240 0.00888 -0.01350 -0.00233 D32 3.11036 -0.00009 0.00188 -0.00144 0.00049 3.11085 D33 -1.91553 -0.00003 0.04305 -0.01646 0.02656 -1.88897 D34 -1.54858 -0.00024 0.02550 -0.01007 0.01551 -1.53307 D35 -3.13673 0.00008 -0.01668 0.00660 -0.01009 3.13636 D36 -0.03754 0.00016 0.00760 -0.00372 0.00390 -0.03365 D37 3.13365 0.00010 0.00367 -0.00230 0.00134 3.13500 D38 -0.01170 0.00011 0.00279 -0.00096 0.00181 -0.00989 D39 -0.00151 -0.00016 -0.00215 0.00001 -0.00212 -0.00364 D40 3.13632 -0.00015 -0.00302 0.00135 -0.00166 3.13467 D41 -1.71933 0.00073 0.01056 -0.00344 0.00710 -1.71222 D42 1.41452 0.00069 0.02466 -0.00966 0.01497 1.42949 D43 -0.00246 0.00000 0.00824 -0.00344 0.00480 0.00234 D44 3.13139 -0.00004 0.02233 -0.00967 0.01266 -3.13914 D45 -3.10355 -0.00015 -0.01496 0.00633 -0.00864 -3.11218 D46 0.03030 -0.00018 -0.00086 0.00010 -0.00078 0.02953 D47 -1.42293 0.00082 -0.04007 0.01434 -0.02564 -1.44856 D48 1.71024 0.00083 -0.03921 0.01401 -0.02511 1.68513 D49 -1.47850 -0.00025 -0.02085 0.00614 -0.01471 -1.49320 D50 1.65467 -0.00024 -0.01998 0.00581 -0.01417 1.64049 D51 3.13767 0.00021 0.00862 -0.00388 0.00468 -3.14084 D52 -0.01236 0.00022 0.00949 -0.00421 0.00521 -0.00714 D53 -0.04748 0.00034 0.03364 -0.01447 0.01913 -0.02835 D54 3.08568 0.00036 0.03450 -0.01481 0.01966 3.10534 D55 -1.38964 0.00017 0.06867 -0.02596 0.04273 -1.34690 D56 1.75629 -0.00003 0.07024 -0.02761 0.04269 1.79897 D57 -0.01465 0.00025 0.01278 -0.00452 0.00822 -0.00643 D58 3.13127 0.00005 0.01435 -0.00616 0.00817 3.13944 D59 3.13485 0.00030 -0.00162 0.00182 0.00018 3.13504 D60 -0.00241 0.00010 -0.00004 0.00018 0.00014 -0.00227 Item Value Threshold Converged? Maximum Force 0.007036 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.175165 0.001800 NO RMS Displacement 0.034543 0.001200 NO Predicted change in Energy=-2.021993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.069727 0.175685 -0.687291 2 8 0 2.006953 1.637095 -0.797386 3 8 0 1.631077 -0.646669 -1.821824 4 6 0 -0.756270 -2.126240 0.817627 5 6 0 -1.504803 -1.529080 -0.137885 6 6 0 -1.758522 -0.089290 -0.152231 7 6 0 -1.141972 0.725422 0.944679 8 6 0 -0.343818 0.002441 1.932400 9 6 0 -0.155927 -1.338606 1.875423 10 1 0 -0.591985 -3.199919 0.796943 11 1 0 -1.946094 -2.116037 -0.939290 12 1 0 0.105676 0.584579 2.733458 13 1 0 0.447320 -1.836249 2.630389 14 6 0 -2.527032 0.434597 -1.134640 15 1 0 -2.760308 1.491510 -1.202489 16 1 0 -2.944081 -0.200968 -1.909235 17 6 0 -1.259840 2.069329 1.042713 18 1 0 -0.790277 2.607465 1.859932 19 1 0 -1.809307 2.668469 0.325265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466894 0.000000 3 O 1.468280 2.531073 0.000000 4 C 3.943336 4.940279 3.854252 0.000000 5 C 3.998167 4.774101 3.667158 1.352740 0.000000 6 C 3.874531 4.192307 3.819371 2.468664 1.462045 7 C 3.644248 3.712367 4.150418 2.880432 2.527127 8 C 3.566229 3.956001 4.291357 2.438057 2.824805 9 C 3.716734 4.547170 4.164349 1.449038 2.430876 10 H 4.547787 5.717785 4.280074 1.086372 2.121048 11 H 4.630584 5.452771 3.966618 2.121920 1.086971 12 H 3.965628 4.146023 4.959175 3.429563 3.912264 13 H 4.205601 5.123106 4.758002 2.195183 3.401246 14 C 4.625727 4.702846 4.351003 3.674892 2.427859 15 H 5.032500 4.786656 4.923377 4.602733 3.440006 16 H 5.174291 5.396983 4.597647 3.991111 2.640660 17 C 4.202953 3.774219 4.892812 4.231672 3.795045 18 H 4.536686 3.978373 5.477925 4.847218 4.648960 19 H 4.720821 4.109492 5.237974 4.933614 4.233988 6 7 8 9 10 6 C 0.000000 7 C 1.499034 0.000000 8 C 2.521009 1.461281 0.000000 9 C 2.870624 2.469571 1.355344 0.000000 10 H 3.455106 3.966436 3.406753 2.194938 0.000000 11 H 2.182281 3.502834 3.911757 3.425158 2.454163 12 H 3.500934 2.185450 1.087485 2.122099 4.308045 13 H 3.957345 3.453929 2.119875 1.086981 2.510234 14 C 1.352846 2.515262 3.789448 4.222188 4.548091 15 H 2.146053 2.795753 4.228980 4.926043 5.541558 16 H 2.122519 3.500089 4.643372 4.836493 4.674341 17 C 2.517183 1.352623 2.429539 3.677778 5.317086 18 H 3.501255 2.122136 2.643998 3.996764 5.907197 19 H 2.799253 2.145797 3.440675 4.603619 6.011850 11 12 13 14 15 11 H 0.000000 12 H 4.999217 0.000000 13 H 4.306892 2.446989 0.000000 14 C 2.623239 4.681434 5.308385 0.000000 15 H 3.707643 4.952582 6.004482 1.084476 0.000000 16 H 2.367332 5.610054 5.897790 1.085297 1.843298 17 C 4.681513 2.632058 4.548477 3.003164 2.761560 18 H 5.610974 2.378623 4.676734 4.087192 3.808516 19 H 4.950688 3.716067 5.540618 2.763447 2.150272 16 17 18 19 16 H 0.000000 17 C 4.087165 0.000000 18 H 5.170376 1.085323 0.000000 19 H 3.809774 1.084258 1.843189 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 16 0 -2.238763 -0.214237 -0.114550 2 8 0 -2.464888 1.230680 -0.227956 3 8 0 -2.135147 -0.819585 1.219115 4 6 0 1.285397 -1.983453 -0.122730 5 6 0 1.504617 -1.157538 0.925943 6 6 0 1.492235 0.298643 0.795724 7 6 0 1.213682 0.861879 -0.565259 8 6 0 0.982336 -0.099908 -1.640799 9 6 0 1.011194 -1.439616 -1.437555 10 1 0 1.305374 -3.061238 0.012118 11 1 0 1.698423 -1.562949 1.915684 12 1 0 0.781729 0.299092 -2.632353 13 1 0 0.831494 -2.119826 -2.266139 14 6 0 1.731509 1.059937 1.888140 15 1 0 1.743420 2.144032 1.862022 16 1 0 1.921479 0.599673 2.852473 17 6 0 1.136242 2.185750 -0.831638 18 1 0 0.930784 2.536217 -1.838061 19 1 0 1.264503 2.949868 -0.073161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1802686 0.7243795 0.6702002 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 659.0609207426 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.80D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 0.008374 0.017477 -0.014495 Ang= 2.77 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196152954 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0068 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 16 0.000388806 -0.000923101 -0.001205847 2 8 -0.000714886 -0.002024938 -0.000627679 3 8 0.000432586 0.002781549 0.002551798 4 6 -0.000538015 0.000262739 -0.001140473 5 6 0.000205505 -0.000583112 0.000086250 6 6 -0.000574085 0.000450725 -0.000123617 7 6 0.000272803 -0.000189162 -0.001164832 8 6 0.000499190 -0.000714358 0.000718834 9 6 0.000233337 0.001081780 0.000482797 10 1 0.000126841 0.000109310 0.000008811 11 1 -0.000142966 0.000008708 0.000151886 12 1 -0.000114537 0.000326822 -0.000278974 13 1 -0.000177782 -0.000179023 -0.000144237 14 6 -0.000073744 -0.000405341 0.000036589 15 1 -0.000096993 -0.000026941 -0.000107545 16 1 -0.000084557 -0.000264937 -0.000223779 17 6 0.000208553 -0.000008673 0.000632530 18 1 0.000409826 0.000212666 0.000092981 19 1 -0.000259882 0.000085285 0.000254505 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781549 RMS 0.000727598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003256930 RMS 0.000488229 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= 1.25D-04 DEPred=-2.02D-04 R=-6.19D-01 Trust test=-6.19D-01 RLast= 3.01D-01 DXMaxT set to 1.59D-01 ITU= -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.01225 0.01347 0.01975 0.02396 Eigenvalues --- 0.02552 0.02636 0.02698 0.02806 0.02837 Eigenvalues --- 0.02838 0.02839 0.02978 0.03377 0.03964 Eigenvalues --- 0.04573 0.05152 0.06941 0.09381 0.11129 Eigenvalues --- 0.14126 0.15654 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16314 0.17257 0.18096 0.19543 Eigenvalues --- 0.20831 0.21998 0.27625 0.30943 0.32027 Eigenvalues --- 0.34723 0.34771 0.34956 0.34962 0.35816 Eigenvalues --- 0.35936 0.35956 0.35969 0.36221 0.42152 Eigenvalues --- 0.51238 0.54119 0.56433 0.56902 1.10622 Eigenvalues --- 41.70941 Eigenvalue 1 is 6.04D-07 Eigenvector: R4 R5 R6 D1 D7 1 -0.52347 -0.52096 -0.24505 0.23086 -0.17256 R3 A9 D55 D6 D56 1 -0.15317 -0.14860 -0.13834 -0.13819 -0.13418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.88967042D-05. Rare condition: small coef for last iteration: -0.300D+01 DidBck=T Rises=F En-DIIS coefs: 0.05220 0.00000 0.00000 0.94780 0.00000 Iteration 1 RMS(Cart)= 0.18115962 RMS(Int)= 0.51606797 Iteration 2 RMS(Cart)= 0.16932994 RMS(Int)= 0.44444161 Iteration 3 RMS(Cart)= 0.14539005 RMS(Int)= 0.38953881 Iteration 4 RMS(Cart)= 0.09073565 RMS(Int)= 0.34645446 Iteration 5 RMS(Cart)= 0.03953973 RMS(Int)= 0.30675412 Iteration 6 RMS(Cart)= 0.03382893 RMS(Int)= 0.26841229 Iteration 7 RMS(Cart)= 0.03290638 RMS(Int)= 0.23118322 Iteration 8 RMS(Cart)= 0.03237554 RMS(Int)= 0.19541676 Iteration 9 RMS(Cart)= 0.03206015 RMS(Int)= 0.16167487 Iteration 10 RMS(Cart)= 0.03182092 RMS(Int)= 0.13118557 Iteration 11 RMS(Cart)= 0.02985795 RMS(Int)= 0.10681162 Iteration 12 RMS(Cart)= 0.02369152 RMS(Int)= 0.09143033 Iteration 13 RMS(Cart)= 0.02015890 RMS(Int)= 0.08300688 Iteration 14 RMS(Cart)= 0.01368391 RMS(Int)= 0.08049556 Iteration 15 RMS(Cart)= 0.00435203 RMS(Int)= 0.08014676 Iteration 16 RMS(Cart)= 0.00210571 RMS(Int)= 0.08008689 Iteration 17 RMS(Cart)= 0.00052961 RMS(Int)= 0.08007934 Iteration 18 RMS(Cart)= 0.00025563 RMS(Int)= 0.08007743 Iteration 19 RMS(Cart)= 0.00013168 RMS(Int)= 0.08007671 Iteration 20 RMS(Cart)= 0.00006654 RMS(Int)= 0.08007637 Iteration 21 RMS(Cart)= 0.00003379 RMS(Int)= 0.08007619 Iteration 22 RMS(Cart)= 0.00001712 RMS(Int)= 0.08007608 Iteration 23 RMS(Cart)= 0.00000868 RMS(Int)= 0.08007602 Iteration 24 RMS(Cart)= 0.00000440 RMS(Int)= 0.08007599 Iteration 25 RMS(Cart)= 0.00000223 RMS(Int)= 0.08007597 Iteration 26 RMS(Cart)= 0.00000113 RMS(Int)= 0.08007596 Iteration 27 RMS(Cart)= 0.00000057 RMS(Int)= 0.08007596 Iteration 1 RMS(Cart)= 0.17960671 RMS(Int)= 0.45699373 Iteration 2 RMS(Cart)= 0.16639837 RMS(Int)= 0.38791635 Iteration 3 RMS(Cart)= 0.13339268 RMS(Int)= 0.33628275 Iteration 4 RMS(Cart)= 0.07060119 RMS(Int)= 0.29416167 Iteration 5 RMS(Cart)= 0.03626671 RMS(Int)= 0.25469919 Iteration 6 RMS(Cart)= 0.03348732 RMS(Int)= 0.21650041 Iteration 7 RMS(Cart)= 0.03257439 RMS(Int)= 0.17964906 Iteration 8 RMS(Cart)= 0.03215511 RMS(Int)= 0.14463591 Iteration 9 RMS(Cart)= 0.03189316 RMS(Int)= 0.11265337 Iteration 10 RMS(Cart)= 0.03068723 RMS(Int)= 0.08668559 Iteration 11 RMS(Cart)= 0.02424960 RMS(Int)= 0.07147436 Iteration 12 RMS(Cart)= 0.02055643 RMS(Int)= 0.06513584 Iteration 13 RMS(Cart)= 0.00638983 RMS(Int)= 0.06459723 Iteration 14 RMS(Cart)= 0.00053109 RMS(Int)= 0.06454852 Iteration 15 RMS(Cart)= 0.00015583 RMS(Int)= 0.06453065 Iteration 16 RMS(Cart)= 0.00006271 RMS(Int)= 0.06452381 Iteration 17 RMS(Cart)= 0.00002397 RMS(Int)= 0.06452116 Iteration 18 RMS(Cart)= 0.00000939 RMS(Int)= 0.06452014 Iteration 19 RMS(Cart)= 0.00000365 RMS(Int)= 0.06451974 Iteration 20 RMS(Cart)= 0.00000142 RMS(Int)= 0.06451958 Iteration 21 RMS(Cart)= 0.00000055 RMS(Int)= 0.06451952 ITry= 2 IFail=0 DXMaxC= 3.20D+00 DCOld= 3.46D+00 DXMaxT= 1.59D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.17798871 RMS(Int)= 0.39815744 Iteration 2 RMS(Cart)= 0.15930439 RMS(Int)= 0.33217924 Iteration 3 RMS(Cart)= 0.12028459 RMS(Int)= 0.28368602 Iteration 4 RMS(Cart)= 0.05012401 RMS(Int)= 0.24247806 Iteration 5 RMS(Cart)= 0.03528462 RMS(Int)= 0.20334343 Iteration 6 RMS(Cart)= 0.03286805 RMS(Int)= 0.16571714 Iteration 7 RMS(Cart)= 0.03227379 RMS(Int)= 0.12968193 Iteration 8 RMS(Cart)= 0.03195333 RMS(Int)= 0.09637199 Iteration 9 RMS(Cart)= 0.03042539 RMS(Int)= 0.06921696 Iteration 10 RMS(Cart)= 0.02446878 RMS(Int)= 0.05429060 Iteration 11 RMS(Cart)= 0.01662044 RMS(Int)= 0.05073334 Iteration 12 RMS(Cart)= 0.00098657 RMS(Int)= 0.05067804 Iteration 13 RMS(Cart)= 0.00033569 RMS(Int)= 0.05066130 Iteration 14 RMS(Cart)= 0.00012860 RMS(Int)= 0.05065539 Iteration 15 RMS(Cart)= 0.00004983 RMS(Int)= 0.05065319 Iteration 16 RMS(Cart)= 0.00001930 RMS(Int)= 0.05065235 Iteration 17 RMS(Cart)= 0.00000747 RMS(Int)= 0.05065203 Iteration 18 RMS(Cart)= 0.00000289 RMS(Int)= 0.05065190 Iteration 19 RMS(Cart)= 0.00000112 RMS(Int)= 0.05065185 Iteration 20 RMS(Cart)= 0.00000043 RMS(Int)= 0.05065183 ITry= 3 IFail=0 DXMaxC= 2.92D+00 DCOld= 3.20D+00 DXMaxT= 1.59D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77203 -0.00168 0.00001 0.13666 0.15480 2.92683 R2 2.77465 -0.00326 -0.00181 0.17870 0.17939 2.95404 R3 6.88663 0.00020 0.00048 -0.99719 -0.91394 5.97269 R4 6.73920 -0.00021 0.00214 -3.45361 -2.65797 4.08122 R5 7.01536 -0.00030 -0.00746 -3.43450 -2.77262 4.24274 R6 6.92992 0.00002 0.00101 -1.60849 -1.28359 5.64633 R7 2.55631 -0.00072 -0.00112 0.01888 0.01811 2.57442 R8 2.73829 0.00067 0.00101 -0.06942 -0.09718 2.64110 R9 2.05295 -0.00009 -0.00013 -0.00416 -0.00345 2.04949 R10 2.76286 -0.00018 0.00072 -0.02249 -0.00469 2.75818 R11 2.05408 -0.00006 -0.00010 0.00129 0.00093 2.05500 R12 2.83276 0.00061 0.00104 0.04563 0.05449 2.88726 R13 2.55651 0.00009 0.00018 0.01177 0.00959 2.56610 R14 2.76142 0.00020 0.00130 -0.06076 0.04286 2.80428 R15 2.55609 0.00033 0.00058 0.00723 0.00636 2.56245 R16 2.56123 -0.00069 -0.00106 0.06083 -0.00763 2.55360 R17 2.05505 -0.00008 -0.00020 0.00291 0.00213 2.05718 R18 2.05410 -0.00012 -0.00020 0.00371 0.00276 2.05686 R19 2.04936 0.00000 0.00009 -0.00801 -0.00632 2.04304 R20 2.05091 0.00035 0.00062 -0.00336 -0.00207 2.04884 R21 2.05096 0.00035 0.00060 -0.00481 -0.00325 2.04771 R22 2.04895 0.00001 0.00017 -0.00946 -0.00739 2.04156 A1 2.07969 -0.00116 -0.00715 -0.06153 -0.21631 1.86337 A2 1.64543 0.00025 -0.00075 -0.64716 -0.55969 1.08574 A3 1.73881 -0.00018 -0.00165 -0.33952 -0.22508 1.51373 A4 1.91581 -0.00001 -0.00095 -0.43364 -0.35270 1.56311 A5 1.60622 0.00055 0.00127 0.51728 0.34265 1.94888 A6 2.10011 0.00028 0.00096 -0.03179 0.02656 2.12666 A7 2.10194 -0.00005 -0.00030 -0.02465 -0.04456 2.05738 A8 2.08111 -0.00023 -0.00067 0.05591 0.01533 2.09644 A9 1.52818 -0.00041 0.00006 -0.98620 -0.75050 0.77767 A10 1.47759 -0.00012 0.00079 0.36586 0.24786 1.72545 A11 1.70979 0.00048 -0.00038 0.65810 0.48491 2.19470 A12 2.13848 0.00011 0.00021 0.00996 -0.01108 2.12740 A13 2.10256 0.00010 -0.00064 -0.04050 0.03051 2.13307 A14 2.04214 -0.00021 0.00042 0.03050 -0.01982 2.02232 A15 2.04504 -0.00037 -0.00119 0.02109 -0.02549 2.01955 A16 2.07952 -0.00105 -0.00229 -0.01963 0.00237 2.08189 A17 2.15863 0.00142 0.00348 -0.00168 0.02113 2.17975 A18 1.52358 0.00016 0.00268 0.48443 0.32594 1.84952 A19 1.83292 -0.00004 0.00139 0.17991 0.10589 1.93881 A20 1.71021 -0.00031 0.00060 0.33524 0.21228 1.92249 A21 1.54618 -0.00004 0.00255 -0.59789 -0.49332 1.05286 A22 1.43430 0.00028 0.00159 0.04726 0.10462 1.53893 A23 2.03797 0.00025 0.00077 -0.03812 -0.00387 2.03410 A24 2.16179 0.00078 0.00335 0.02376 0.00347 2.16525 A25 2.08309 -0.00103 -0.00399 0.00880 -0.01779 2.06530 A26 1.49409 -0.00013 0.00154 -0.33451 -0.24231 1.25178 A27 1.80839 -0.00012 0.00208 -0.60229 -0.54441 1.26398 A28 2.13749 -0.00015 -0.00029 0.00977 -0.02534 2.11214 A29 2.04746 -0.00027 -0.00174 0.10483 0.20694 2.25440 A30 2.09824 0.00042 0.00202 -0.11459 -0.18360 1.91464 A31 2.10723 -0.00011 -0.00047 0.02808 0.01698 2.12421 A32 2.08071 -0.00020 -0.00104 0.05279 0.04323 2.12394 A33 2.09524 0.00031 0.00150 -0.08097 -0.06043 2.03480 A34 2.14722 0.00025 0.00050 -0.02327 -0.01816 2.12906 A35 2.10575 -0.00021 -0.00205 -0.02954 -0.02572 2.08003 A36 2.03021 -0.00004 0.00155 0.05275 0.04371 2.07392 A37 2.10541 -0.00009 -0.00131 -0.03904 -0.03254 2.07287 A38 2.14745 0.00019 0.00024 -0.02155 -0.01700 2.13045 A39 2.03030 -0.00010 0.00107 0.06054 0.04949 2.07979 D1 -1.82603 0.00016 0.00418 1.52943 1.09275 -0.73328 D2 -0.34002 -0.00011 -0.00095 0.24446 0.24643 -0.09359 D3 0.04029 -0.00017 -0.00128 0.37466 0.28596 0.32625 D4 -0.00667 0.00014 0.00163 -0.42075 -0.28997 -0.29664 D5 -2.17772 -0.00071 -0.00284 -0.61011 -0.51491 -2.69264 D6 3.13270 -0.00090 -0.00709 -0.91411 -0.65078 2.48192 D7 -1.05518 -0.00050 -0.00453 -1.14178 -0.67797 -1.73316 D8 0.98427 0.00028 0.00150 -0.39632 -0.40955 0.57472 D9 3.07958 0.00068 0.00406 -0.62398 -0.43675 2.64283 D10 -1.08935 0.00035 0.00214 -0.58111 -0.57938 -1.66873 D11 1.05725 0.00053 0.00226 -0.47464 -0.50698 0.55026 D12 3.09193 0.00029 0.00279 -0.42643 -0.25492 2.83702 D13 1.42141 -0.00032 0.00099 -0.26827 -0.28848 1.13293 D14 -0.01127 0.00011 0.00004 -0.06276 -0.04399 -0.05526 D15 3.12842 0.00000 0.00056 -0.08569 -0.07328 3.05515 D16 -1.71212 -0.00028 0.00230 -0.19187 -0.21762 -1.92973 D17 3.13839 0.00014 0.00134 0.01365 0.02687 -3.11792 D18 -0.00510 0.00004 0.00186 -0.00928 -0.00242 -0.00752 D19 0.01093 -0.00015 -0.00351 0.23493 0.16993 0.18086 D20 -3.13491 -0.00007 -0.00527 0.20697 0.15041 -2.98450 D21 -3.13864 -0.00019 -0.00479 0.15907 0.09724 -3.04139 D22 -0.00129 -0.00011 -0.00655 0.13111 0.07772 0.07643 D23 -1.45314 0.00060 0.00353 0.77180 0.61088 -0.84226 D24 1.69122 0.00048 0.00392 0.85715 0.67265 2.36387 D25 0.00707 0.00001 0.00408 -0.17221 -0.13017 -0.12310 D26 -3.13176 -0.00011 0.00447 -0.08685 -0.06839 3.08303 D27 -3.13269 0.00011 0.00358 -0.14995 -0.10268 3.04782 D28 0.01167 -0.00001 0.00397 -0.06460 -0.04091 -0.02924 D29 1.25553 -0.00022 -0.00290 -0.54418 -0.41449 0.84103 D30 1.61143 -0.00025 -0.00150 -0.27187 -0.27778 1.33364 D31 -0.00233 -0.00008 -0.00482 0.23966 0.18347 0.18114 D32 3.11085 -0.00004 0.00114 0.00956 0.00220 3.11305 D33 -1.88897 -0.00010 -0.00332 -0.63379 -0.48022 -2.36919 D34 -1.53307 -0.00012 -0.00192 -0.36148 -0.34351 -1.87659 D35 3.13636 0.00004 -0.00525 0.15004 0.11773 -3.02909 D36 -0.03365 0.00008 0.00072 -0.08005 -0.06353 -0.09718 D37 3.13500 0.00004 -0.00001 -0.03715 -0.02700 3.10800 D38 -0.00989 0.00005 -0.00075 -0.05756 -0.04407 -0.05396 D39 -0.00364 -0.00008 0.00042 0.05406 0.04094 0.03731 D40 3.13467 -0.00008 -0.00032 0.03366 0.02387 -3.12465 D41 -1.71222 0.00040 -0.00031 -0.15416 -0.09114 -1.80336 D42 1.42949 0.00032 0.00328 -0.28683 -0.16653 1.26296 D43 0.00234 0.00004 0.00169 -0.08277 -0.07568 -0.07334 D44 -3.13914 -0.00004 0.00529 -0.21545 -0.15107 2.99297 D45 -3.11218 -0.00003 -0.00409 0.13614 0.09444 -3.01775 D46 0.02953 -0.00011 -0.00049 0.00346 0.01904 0.04857 D47 -1.44856 0.00053 0.00910 0.68382 0.51825 -0.93031 D48 1.68513 0.00054 0.00936 0.67611 0.51235 2.19748 D49 -1.49320 -0.00019 0.00505 0.37412 0.30399 -1.18921 D50 1.64049 -0.00017 0.00531 0.36641 0.29809 1.93858 D51 -3.14084 0.00007 0.00354 -0.05987 -0.02468 3.11767 D52 -0.00714 0.00009 0.00381 -0.06759 -0.03058 -0.03772 D53 -0.02835 0.00013 0.00972 -0.29628 -0.20873 -0.23708 D54 3.10534 0.00015 0.00998 -0.30399 -0.21463 2.89071 D55 -1.34690 -0.00002 0.00224 -0.91782 -0.74381 -2.09071 D56 1.79897 -0.00011 0.00402 -0.88996 -0.72548 1.07349 D57 -0.00643 0.00008 0.00252 -0.15566 -0.10182 -0.10826 D58 3.13944 0.00000 0.00430 -0.12780 -0.08349 3.05595 D59 3.13504 0.00017 -0.00119 -0.01922 -0.03973 3.09531 D60 -0.00227 0.00008 0.00060 0.00865 -0.02140 -0.02367 Item Value Threshold Converged? Maximum Force 0.003257 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 2.917635 0.001800 NO RMS Displacement 0.555013 0.001200 NO Predicted change in Energy=-1.032215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.936021 -0.014084 0.472831 2 8 0 1.002990 1.152960 0.065064 3 8 0 1.422369 -1.285390 -0.277878 4 6 0 -0.548856 -1.976200 0.509359 5 6 0 -1.560343 -1.457820 -0.241710 6 6 0 -1.868041 -0.031058 -0.241248 7 6 0 -1.099623 0.812426 0.774850 8 6 0 0.028194 0.146195 1.472213 9 6 0 0.293651 -1.163746 1.273176 10 1 0 -0.362722 -3.042563 0.442566 11 1 0 -2.169081 -2.074302 -0.898947 12 1 0 0.781046 0.577425 2.129728 13 1 0 1.185488 -1.558891 1.756079 14 6 0 -2.842902 0.438434 -1.061722 15 1 0 -3.127448 1.481369 -1.074674 16 1 0 -3.339863 -0.247468 -1.738523 17 6 0 -1.229232 2.156478 0.899071 18 1 0 -0.657927 2.666845 1.665446 19 1 0 -1.873203 2.732925 0.250875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.548810 0.000000 3 O 1.563209 2.497807 0.000000 4 C 3.166362 3.520975 2.232193 0.000000 5 C 3.849611 3.671643 2.987910 1.362325 0.000000 6 C 3.870541 3.120664 3.521574 2.467233 1.459565 7 C 3.160613 2.245160 3.445216 2.854867 2.529758 8 C 2.159690 1.985918 2.656309 2.400965 2.834404 9 C 2.158624 2.707365 1.922127 1.397611 2.412188 10 H 3.802213 4.428329 2.606386 1.084545 2.100938 11 H 4.793552 4.626724 3.729158 2.148972 1.087462 12 H 2.104557 2.154841 3.110940 3.303822 3.904875 13 H 2.143934 3.201089 2.065889 2.176329 3.397199 14 C 5.039616 4.070759 4.666746 3.682581 2.431699 15 H 5.501806 4.297369 5.384299 4.594897 3.433436 16 H 5.725340 4.906577 5.088185 3.978846 2.621468 17 C 3.861587 2.585621 4.501406 4.206402 3.804493 18 H 3.916412 2.758934 4.870760 4.786053 4.632975 19 H 4.701650 3.286838 5.223718 4.898630 4.231179 6 7 8 9 10 6 C 0.000000 7 C 1.527870 0.000000 8 C 2.561850 1.483964 0.000000 9 C 2.872173 2.468764 1.351307 0.000000 10 H 3.435513 3.938830 3.373599 2.156546 0.000000 11 H 2.167496 3.504075 3.921865 3.407680 2.449514 12 H 3.606861 2.329772 1.088611 2.000729 4.154400 13 H 3.955708 3.436231 2.080199 1.088443 2.514668 14 C 1.357923 2.559666 3.840497 4.225719 4.531172 15 H 2.137321 2.824942 4.269355 4.920666 5.514679 16 H 2.110670 3.529745 4.669861 4.807528 4.629588 17 C 2.548278 1.355989 2.439436 3.671923 5.290488 18 H 3.518315 2.104074 2.619499 3.966460 5.846360 19 H 2.807458 2.135719 3.434843 4.574320 5.972819 11 12 13 14 15 11 H 0.000000 12 H 4.990770 0.000000 13 H 4.309054 2.206136 0.000000 14 C 2.606602 4.830908 5.306339 0.000000 15 H 3.686752 5.134358 5.988135 1.081132 0.000000 16 H 2.326574 5.711892 5.866079 1.084201 1.864052 17 C 4.692088 2.837101 4.513236 3.065993 2.820401 18 H 5.598051 2.579124 4.611208 4.144559 3.874550 19 H 4.951674 3.901449 5.480959 2.815656 2.212828 16 17 18 19 16 H 0.000000 17 C 4.146157 0.000000 18 H 5.222356 1.083602 0.000000 19 H 3.871891 1.080346 1.866084 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 16 0 -1.997675 0.444950 0.373031 2 8 0 -0.776102 1.330762 0.722185 3 8 0 -1.619156 -1.020072 0.765530 4 6 0 -0.044301 -1.859593 -0.575262 5 6 0 1.186740 -1.682262 -0.019366 6 6 0 1.781022 -0.357759 0.131795 7 6 0 1.014070 0.791284 -0.520793 8 6 0 -0.348122 0.480079 -1.020527 9 6 0 -0.836333 -0.779069 -0.973342 10 1 0 -0.432824 -2.870379 -0.635265 11 1 0 1.774622 -2.512726 0.364429 12 1 0 -1.112753 1.156209 -1.399026 13 1 0 -1.871585 -0.912007 -1.282029 14 6 0 2.981149 -0.235462 0.755248 15 1 0 3.475275 0.719973 0.864012 16 1 0 3.451673 -1.117996 1.173856 17 6 0 1.395165 2.091105 -0.458034 18 1 0 0.798106 2.834989 -0.972185 19 1 0 2.266004 2.407281 0.097680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6776906 1.0226491 0.7703521 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 731.1341901218 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.70D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945135 -0.170806 -0.218752 0.172315 Ang= -38.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -857.971492765 A.U. after 24 cycles NFock= 24 Conv=0.31D-08 -V/T= 2.0056 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 16 -0.032147164 0.006618258 -0.095141034 2 8 0.106701939 0.020258716 -0.061149616 3 8 0.098599424 0.035194207 -0.056743414 4 6 -0.031883866 -0.027205167 -0.025262192 5 6 0.001724480 0.008533680 0.001197772 6 6 0.007811257 0.002748569 0.014847893 7 6 0.002280673 0.000084239 -0.005917252 8 6 -0.058385536 -0.036372542 0.078648272 9 6 -0.040312923 -0.007214963 0.101245346 10 1 0.002861847 -0.000761899 0.001541369 11 1 0.001357799 -0.003204512 0.003102425 12 1 -0.031442387 0.019185730 0.015769638 13 1 -0.021592804 -0.015899195 0.016671600 14 6 0.010994671 -0.000868495 0.008527923 15 1 -0.002333744 0.001746992 -0.002455054 16 1 -0.003081626 0.001586195 -0.000445760 17 6 -0.007771437 -0.012119511 0.006301208 18 1 0.001318868 0.004329633 -0.003419569 19 1 -0.004699470 0.003360067 0.002680445 ------------------------------------------------------------------- Cartesian Forces: Max 0.106701939 RMS 0.034708556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113535910 RMS 0.025721990 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 2 3 4 5 6 8 9 10 7 DE= 2.25D-01 DEPred=-1.03D-02 R=-2.18D+01 Trust test=-2.18D+01 RLast= 4.98D+00 DXMaxT set to 7.94D-02 ITU= -1 -1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56326. Iteration 1 RMS(Cart)= 0.13481282 RMS(Int)= 0.17181043 Iteration 2 RMS(Cart)= 0.08766562 RMS(Int)= 0.11895021 Iteration 3 RMS(Cart)= 0.04022303 RMS(Int)= 0.08002492 Iteration 4 RMS(Cart)= 0.02921924 RMS(Int)= 0.04639438 Iteration 5 RMS(Cart)= 0.02530920 RMS(Int)= 0.02035926 Iteration 6 RMS(Cart)= 0.01510566 RMS(Int)= 0.01112185 Iteration 7 RMS(Cart)= 0.00026649 RMS(Int)= 0.01111667 Iteration 8 RMS(Cart)= 0.00000252 RMS(Int)= 0.01111667 Iteration 9 RMS(Cart)= 0.00000005 RMS(Int)= 0.01111667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92683 -0.03521 -0.08461 0.00000 -0.09639 2.83044 R2 2.95404 -0.02071 -0.09777 0.00000 -0.10375 2.85028 R3 5.97269 -0.01955 0.49629 0.00000 0.51650 6.48919 R4 4.08122 0.11354 1.43415 0.00000 1.41008 5.49130 R5 4.24274 0.07498 1.49859 0.00000 1.50373 5.74646 R6 5.64633 0.06357 0.69357 0.00000 0.69766 6.34399 R7 2.57442 -0.02162 -0.00989 0.00000 -0.01092 2.56350 R8 2.64110 0.01313 0.05349 0.00000 0.06194 2.70304 R9 2.04949 0.00115 0.00186 0.00000 0.00186 2.05135 R10 2.75818 0.00341 0.00224 0.00000 -0.00064 2.75754 R11 2.05500 -0.00082 -0.00051 0.00000 -0.00051 2.05450 R12 2.88726 -0.02119 -0.02983 0.00000 -0.03454 2.85272 R13 2.56610 -0.00655 -0.00517 0.00000 -0.00517 2.56093 R14 2.80428 0.00593 -0.02521 0.00000 -0.03606 2.76823 R15 2.56245 -0.00281 -0.00342 0.00000 -0.00342 2.55903 R16 2.55360 0.01400 0.00538 0.00000 0.01596 2.56956 R17 2.05718 -0.00462 -0.00116 0.00000 -0.00116 2.05602 R18 2.05686 -0.00452 -0.00150 0.00000 -0.00150 2.05536 R19 2.04304 0.00233 0.00342 0.00000 0.00342 2.04647 R20 2.04884 0.00069 0.00113 0.00000 0.00113 2.04998 R21 2.04771 0.00032 0.00177 0.00000 0.00177 2.04948 R22 2.04156 0.00299 0.00401 0.00000 0.00401 2.04556 A1 1.86337 0.02078 0.12018 0.00000 0.16163 2.02500 A2 1.08574 0.05228 0.30347 0.00000 0.31960 1.40535 A3 1.51373 0.02436 0.12059 0.00000 0.11383 1.62756 A4 1.56311 0.02173 0.19070 0.00000 0.19536 1.75847 A5 1.94888 -0.02566 -0.18358 0.00000 -0.17063 1.77825 A6 2.12666 -0.01610 -0.01551 0.00000 -0.02422 2.10245 A7 2.05738 0.01156 0.02462 0.00000 0.02894 2.08632 A8 2.09644 0.00481 -0.00761 0.00000 -0.00270 2.09374 A9 0.77767 0.06875 0.40483 0.00000 0.40164 1.17932 A10 1.72545 -0.02162 -0.13294 0.00000 -0.12361 1.60184 A11 2.19470 -0.01254 -0.26120 0.00000 -0.25416 1.94053 A12 2.12740 0.01296 0.00643 0.00000 0.00899 2.13639 A13 2.13307 -0.01305 -0.01797 0.00000 -0.03036 2.10271 A14 2.02232 0.00088 0.01175 0.00000 0.02170 2.04402 A15 2.01955 0.01195 0.01469 0.00000 0.02367 2.04322 A16 2.08189 -0.00008 -0.00177 0.00000 -0.00621 2.07568 A17 2.17975 -0.01199 -0.01181 0.00000 -0.01601 2.16374 A18 1.84952 -0.01261 -0.17470 0.00000 -0.16225 1.68727 A19 1.93881 -0.00900 -0.05637 0.00000 -0.04826 1.89055 A20 1.92249 -0.01710 -0.11353 0.00000 -0.10210 1.82039 A21 1.05286 0.05869 0.26715 0.00000 0.27547 1.32833 A22 1.53893 -0.01072 -0.05797 0.00000 -0.07387 1.46506 A23 2.03410 -0.00926 0.00151 0.00000 -0.00193 2.03217 A24 2.16525 0.00220 -0.00141 0.00000 0.00210 2.16735 A25 2.06530 0.01256 0.01004 0.00000 0.01332 2.07862 A26 1.25178 0.05166 0.13048 0.00000 0.12479 1.37657 A27 1.26398 0.04538 0.29575 0.00000 0.31867 1.58265 A28 2.11214 0.00138 0.01444 0.00000 0.01670 2.12885 A29 2.25440 -0.02634 -0.11470 0.00000 -0.14039 2.11401 A30 1.91464 0.02544 0.10138 0.00000 0.12500 2.03964 A31 2.12421 0.00540 -0.00907 0.00000 -0.00617 2.11804 A32 2.12394 -0.01479 -0.02340 0.00000 -0.02475 2.09918 A33 2.03480 0.00971 0.03260 0.00000 0.03107 2.06588 A34 2.12906 0.00196 0.00981 0.00000 0.00982 2.13888 A35 2.08003 0.00219 0.01383 0.00000 0.01384 2.09387 A36 2.07392 -0.00413 -0.02354 0.00000 -0.02353 2.05039 A37 2.07287 0.00380 0.01753 0.00000 0.01753 2.09039 A38 2.13045 0.00104 0.00918 0.00000 0.00918 2.13963 A39 2.07979 -0.00484 -0.02667 0.00000 -0.02667 2.05312 D1 -0.73328 -0.04810 -0.58762 0.00000 -0.56655 -1.29983 D2 -0.09359 -0.01054 -0.13435 0.00000 -0.14879 -0.24238 D3 0.32625 0.01119 -0.15428 0.00000 -0.14926 0.17699 D4 -0.29664 0.00562 0.15576 0.00000 0.14633 -0.15031 D5 -2.69264 0.02125 0.27875 0.00000 0.28408 -2.40855 D6 2.48192 0.01744 0.34966 0.00000 0.34124 2.82316 D7 -1.73316 -0.00519 0.36115 0.00000 0.31992 -1.41324 D8 0.57472 0.01587 0.22341 0.00000 0.24302 0.81775 D9 2.64283 -0.00677 0.23491 0.00000 0.22170 2.86453 D10 -1.66873 0.01409 0.31570 0.00000 0.35236 -1.31637 D11 0.55026 0.01955 0.27682 0.00000 0.30732 0.85758 D12 2.83702 -0.01315 0.13600 0.00000 0.11619 2.95321 D13 1.13293 0.00464 0.15757 0.00000 0.17827 1.31120 D14 -0.05526 -0.01349 0.02360 0.00000 0.01978 -0.03547 D15 3.05515 0.01802 0.03971 0.00000 0.03914 3.09429 D16 -1.92973 0.00035 0.11913 0.00000 0.13880 -1.79093 D17 -3.11792 -0.01778 -0.01484 0.00000 -0.01968 -3.13761 D18 -0.00752 0.01373 0.00127 0.00000 -0.00033 -0.00785 D19 0.18086 -0.01577 -0.09158 0.00000 -0.08643 0.09443 D20 -2.98450 0.00153 -0.08116 0.00000 -0.07639 -3.06089 D21 -3.04139 -0.01112 -0.05210 0.00000 -0.04540 -3.08679 D22 0.07643 0.00619 -0.04168 0.00000 -0.03536 0.04107 D23 -0.84226 -0.03021 -0.32987 0.00000 -0.33301 -1.17528 D24 2.36387 -0.02773 -0.36312 0.00000 -0.36348 2.00039 D25 -0.12310 0.03436 0.07041 0.00000 0.07142 -0.05168 D26 3.08303 0.03684 0.03717 0.00000 0.04095 3.12399 D27 3.04782 0.00499 0.05531 0.00000 0.05355 3.10137 D28 -0.02924 0.00746 0.02206 0.00000 0.02309 -0.00615 D29 0.84103 0.02740 0.22345 0.00000 0.22212 1.06315 D30 1.33364 0.02756 0.15142 0.00000 0.16830 1.50194 D31 0.18114 -0.03066 -0.09923 0.00000 -0.09944 0.08169 D32 3.11305 0.00148 -0.00106 0.00000 0.00116 3.11420 D33 -2.36919 0.02534 0.25884 0.00000 0.25479 -2.11440 D34 -1.87659 0.02550 0.18681 0.00000 0.20097 -1.67561 D35 -3.02909 -0.03272 -0.06383 0.00000 -0.06677 -3.09586 D36 -0.09718 -0.00058 0.03433 0.00000 0.03383 -0.06335 D37 3.10800 -0.00050 0.01454 0.00000 0.01339 3.12138 D38 -0.05396 0.00051 0.02375 0.00000 0.02260 -0.03135 D39 0.03731 0.00122 -0.02208 0.00000 -0.02093 0.01638 D40 -3.12465 0.00222 -0.01286 0.00000 -0.01171 -3.13636 D41 -1.80336 -0.00220 0.04857 0.00000 0.04197 -1.76139 D42 1.26296 0.00817 0.08882 0.00000 0.07623 1.33918 D43 -0.07334 0.00580 0.04121 0.00000 0.04466 -0.02868 D44 2.99297 0.01617 0.08146 0.00000 0.07892 3.07189 D45 -3.01775 -0.02332 -0.05087 0.00000 -0.04927 -3.06702 D46 0.04857 -0.01295 -0.01062 0.00000 -0.01502 0.03355 D47 -0.93031 -0.01990 -0.27914 0.00000 -0.27276 -1.20307 D48 2.19748 -0.01947 -0.27595 0.00000 -0.26957 1.92791 D49 -1.18921 -0.02005 -0.16429 0.00000 -0.16570 -1.35491 D50 1.93858 -0.01963 -0.16110 0.00000 -0.16251 1.77607 D51 3.11767 0.00823 0.01295 0.00000 0.00959 3.12726 D52 -0.03772 0.00865 0.01614 0.00000 0.01278 -0.02494 D53 -0.23708 0.03845 0.11257 0.00000 0.11096 -0.12612 D54 2.89071 0.03887 0.11576 0.00000 0.11415 3.00486 D55 -2.09071 0.08076 0.40235 0.00000 0.41353 -1.67718 D56 1.07349 0.06461 0.39259 0.00000 0.40439 1.47788 D57 -0.10826 0.01759 0.05463 0.00000 0.04871 -0.05955 D58 3.05595 0.00145 0.04487 0.00000 0.03957 3.09552 D59 3.09531 0.01096 0.02192 0.00000 0.02610 3.12141 D60 -0.02367 -0.00519 0.01217 0.00000 0.01696 -0.00671 Item Value Threshold Converged? Maximum Force 0.113536 0.000450 NO RMS Force 0.025722 0.000300 NO Maximum Displacement 1.656990 0.001800 NO RMS Displacement 0.292988 0.001200 NO Predicted change in Energy=-2.234153D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.069726 0.084289 -0.183543 2 8 0 1.538167 1.464192 -0.421729 3 8 0 1.615538 -0.976615 -1.154719 4 6 0 -0.650939 -2.065049 0.665568 5 6 0 -1.552687 -1.499692 -0.175524 6 6 0 -1.835679 -0.068174 -0.171181 7 6 0 -1.127306 0.768948 0.866271 8 6 0 -0.142232 0.076969 1.700943 9 6 0 0.099552 -1.255161 1.574884 10 1 0 -0.474055 -3.135092 0.619792 11 1 0 -2.091350 -2.109082 -0.896961 12 1 0 0.458621 0.619019 2.428196 13 1 0 0.874478 -1.700613 2.194598 14 6 0 -2.735476 0.424831 -1.056529 15 1 0 -3.003188 1.473552 -1.092306 16 1 0 -3.210215 -0.237660 -1.772434 17 6 0 -1.259576 2.111847 0.979991 18 1 0 -0.726166 2.641196 1.761968 19 1 0 -1.876694 2.695827 0.309273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.497804 0.000000 3 O 1.508306 2.549666 0.000000 4 C 3.569687 4.293011 3.104038 0.000000 5 C 3.953597 4.289359 3.357094 1.356544 0.000000 6 C 3.908399 3.713995 3.701825 2.468049 1.459228 7 C 3.433931 3.040898 3.828131 2.880754 2.532392 8 C 2.905873 3.042017 3.514911 2.432905 2.827785 9 C 2.961044 3.667555 3.134731 1.430389 2.419425 10 H 4.180979 5.127106 3.489171 1.085530 2.114358 11 H 4.757562 5.115421 3.884577 2.125610 1.087193 12 H 3.114928 3.162563 4.089228 3.397382 3.913266 13 H 3.204691 4.159524 3.505890 2.190353 3.398378 14 C 4.895715 4.443790 4.572200 3.675651 2.424654 15 H 5.337636 4.590607 5.228752 4.598357 3.432874 16 H 5.523224 5.221862 4.920927 3.979082 2.624928 17 C 4.068053 3.195566 4.728833 4.232701 3.803201 18 H 4.259084 3.358732 5.203768 4.832856 4.645854 19 H 4.757860 3.703048 5.275016 4.929033 4.235846 6 7 8 9 10 6 C 0.000000 7 C 1.509593 0.000000 8 C 2.528572 1.464883 0.000000 9 C 2.864053 2.470694 1.359751 0.000000 10 H 3.447556 3.965982 3.405338 2.185261 0.000000 11 H 2.181154 3.510189 3.914970 3.411635 2.443129 12 H 3.534516 2.230975 1.087998 2.090364 4.270077 13 H 3.950534 3.445333 2.106465 1.087650 2.521167 14 C 1.355186 2.530175 3.801259 4.217119 4.538406 15 H 2.142071 2.802040 4.235298 4.918006 5.528779 16 H 2.117094 3.509207 4.644982 4.816057 4.648057 17 C 2.531715 1.354181 2.430834 3.679384 5.317627 18 H 3.508386 2.113883 2.630582 3.987281 5.893524 19 H 2.805748 2.141190 3.435625 4.595392 6.005284 11 12 13 14 15 11 H 0.000000 12 H 5.000156 0.000000 13 H 4.303571 2.368163 0.000000 14 C 2.619366 4.731096 5.302745 0.000000 15 H 3.702010 5.010817 5.992942 1.082943 0.000000 16 H 2.349582 5.642654 5.878970 1.084800 1.853019 17 C 4.693724 2.697783 4.534788 3.028484 2.782449 18 H 5.612377 2.436551 4.647638 4.110173 3.833420 19 H 4.958653 3.775800 5.518341 2.785740 2.174252 16 17 18 19 16 H 0.000000 17 C 4.111085 0.000000 18 H 5.191369 1.084539 0.000000 19 H 3.836291 1.082465 1.853921 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 16 0 -2.157272 0.211103 0.229899 2 8 0 -1.579956 1.555344 0.551057 3 8 0 -1.807150 -0.904319 1.182911 4 6 0 0.510333 -2.029532 -0.548628 5 6 0 1.386118 -1.537495 0.363026 6 6 0 1.731797 -0.121400 0.430313 7 6 0 1.122109 0.784804 -0.611774 8 6 0 0.157258 0.169989 -1.526621 9 6 0 -0.149959 -1.153227 -1.466297 10 1 0 0.284045 -3.091198 -0.554554 11 1 0 1.854832 -2.197011 1.089204 12 1 0 -0.376119 0.765371 -2.264707 13 1 0 -0.906740 -1.539490 -2.145315 14 6 0 2.599890 0.296889 1.383192 15 1 0 2.911119 1.330098 1.474736 16 1 0 3.002825 -0.412475 2.098201 17 6 0 1.319864 2.123390 -0.665501 18 1 0 0.856350 2.704962 -1.454902 19 1 0 1.922425 2.653390 0.060963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3091307 0.8565563 0.7308551 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 682.9155406606 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.97D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983269 -0.091821 -0.120971 0.100578 Ang= -20.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991030 0.076910 0.086715 -0.066518 Ang= 15.36 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.190620649 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0069 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 16 -0.023989191 0.000138826 -0.033158951 2 8 0.014789946 -0.019724125 0.003969859 3 8 0.014904198 0.022691255 0.022007630 4 6 -0.005336949 -0.005914053 -0.009230494 5 6 0.002870902 0.000974595 0.001474318 6 6 -0.001429350 0.003622078 0.004919954 7 6 0.004724130 -0.002131515 -0.003728873 8 6 -0.003699678 -0.003748946 0.001555063 9 6 0.000468443 0.003006839 0.009911541 10 1 0.001362298 -0.000006994 0.000627588 11 1 -0.000040720 -0.000013144 0.000656319 12 1 -0.004751631 0.006379081 -0.002062692 13 1 -0.001665753 -0.002619413 -0.000341066 14 6 0.004235321 -0.001945735 0.004050702 15 1 -0.001157023 0.000681682 -0.001220980 16 1 -0.001032229 0.000899184 -0.000785051 17 6 0.000646821 -0.005960989 0.001700272 18 1 0.000893260 0.002077639 -0.001505050 19 1 -0.001792796 0.001593733 0.001159910 ------------------------------------------------------------------- Cartesian Forces: Max 0.033158951 RMS 0.008455189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031565812 RMS 0.004120012 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 8 9 11 7 ITU= 0 -1 -1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67638. Iteration 1 RMS(Cart)= 0.10808927 RMS(Int)= 0.06907963 Iteration 2 RMS(Cart)= 0.03956479 RMS(Int)= 0.03241866 Iteration 3 RMS(Cart)= 0.02389527 RMS(Int)= 0.00734759 Iteration 4 RMS(Cart)= 0.00630988 RMS(Int)= 0.00168136 Iteration 5 RMS(Cart)= 0.00004667 RMS(Int)= 0.00168035 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00168035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83044 -0.02230 -0.03641 0.00000 -0.03821 2.79223 R2 2.85028 -0.03157 -0.04722 0.00000 -0.04798 2.80230 R3 6.48919 -0.00437 0.24662 0.00000 0.24789 6.73708 R4 5.49130 0.00627 0.76842 0.00000 0.76611 6.25742 R5 5.74646 0.00330 0.78246 0.00000 0.78408 6.53054 R6 6.34399 0.00373 0.36097 0.00000 0.36106 6.70505 R7 2.56350 -0.00407 -0.00449 0.00000 -0.00412 2.55937 R8 2.70304 0.00358 0.02234 0.00000 0.02367 2.72671 R9 2.05135 0.00020 0.00098 0.00000 0.00098 2.05233 R10 2.75754 0.00051 0.00312 0.00000 0.00292 2.76047 R11 2.05450 -0.00041 -0.00027 0.00000 -0.00027 2.05423 R12 2.85272 -0.00623 -0.01246 0.00000 -0.01314 2.83957 R13 2.56093 -0.00283 -0.00271 0.00000 -0.00271 2.55822 R14 2.76823 -0.00485 -0.00588 0.00000 -0.00690 2.76133 R15 2.55903 -0.00213 -0.00179 0.00000 -0.00179 2.55724 R16 2.56956 0.00105 -0.00433 0.00000 -0.00330 2.56626 R17 2.05602 -0.00082 -0.00061 0.00000 -0.00061 2.05541 R18 2.05536 -0.00031 -0.00079 0.00000 -0.00079 2.05457 R19 2.04647 0.00099 0.00180 0.00000 0.00180 2.04826 R20 2.04998 0.00042 0.00059 0.00000 0.00059 2.05057 R21 2.04948 0.00037 0.00093 0.00000 0.00093 2.05041 R22 2.04556 0.00116 0.00210 0.00000 0.00210 2.04766 A1 2.02500 0.00293 0.03499 0.00000 0.04259 2.06760 A2 1.40535 0.00161 0.14825 0.00000 0.15003 1.55538 A3 1.62756 0.00228 0.06781 0.00000 0.06750 1.69507 A4 1.75847 0.00187 0.09686 0.00000 0.09928 1.85775 A5 1.77825 0.00217 -0.10505 0.00000 -0.10416 1.67409 A6 2.10245 -0.00204 -0.00225 0.00000 -0.00283 2.09962 A7 2.08632 0.00248 0.00999 0.00000 0.01030 2.09662 A8 2.09374 -0.00046 -0.00732 0.00000 -0.00697 2.08678 A9 1.17932 0.00235 0.21447 0.00000 0.21425 1.39357 A10 1.60184 -0.00297 -0.07603 0.00000 -0.07480 1.52704 A11 1.94053 0.00159 -0.14175 0.00000 -0.14142 1.79911 A12 2.13639 0.00154 0.00165 0.00000 0.00157 2.13796 A13 2.10271 -0.00214 -0.00104 0.00000 -0.00248 2.10023 A14 2.04402 0.00061 -0.00057 0.00000 0.00095 2.04498 A15 2.04322 0.00025 0.00163 0.00000 0.00292 2.04614 A16 2.07568 0.00077 0.00208 0.00000 0.00147 2.07714 A17 2.16374 -0.00098 -0.00335 0.00000 -0.00395 2.15980 A18 1.68727 -0.00121 -0.10004 0.00000 -0.09829 1.58898 A19 1.89055 -0.00092 -0.03505 0.00000 -0.03361 1.85693 A20 1.82039 -0.00192 -0.06727 0.00000 -0.06511 1.75528 A21 1.32833 0.00021 0.13448 0.00000 0.13524 1.46357 A22 1.46506 0.00227 -0.01965 0.00000 -0.02224 1.44282 A23 2.03217 0.00086 0.00311 0.00000 0.00278 2.03495 A24 2.16735 0.00016 -0.00311 0.00000 -0.00215 2.16520 A25 2.07862 -0.00092 0.00305 0.00000 0.00294 2.08156 A26 1.37657 0.00151 0.07227 0.00000 0.07183 1.44840 A27 1.58265 0.00273 0.13960 0.00000 0.14321 1.72586 A28 2.12885 0.00100 0.00605 0.00000 0.00653 2.13538 A29 2.11401 -0.00421 -0.04278 0.00000 -0.04734 2.06668 A30 2.03964 0.00321 0.03719 0.00000 0.04137 2.08102 A31 2.11804 -0.00137 -0.00672 0.00000 -0.00665 2.11139 A32 2.09918 -0.00216 -0.01136 0.00000 -0.01138 2.08780 A33 2.06588 0.00356 0.01813 0.00000 0.01809 2.08396 A34 2.13888 0.00104 0.00514 0.00000 0.00514 2.14402 A35 2.09387 0.00104 0.00725 0.00000 0.00725 2.10112 A36 2.05039 -0.00208 -0.01235 0.00000 -0.01235 2.03803 A37 2.09039 0.00163 0.00919 0.00000 0.00919 2.09958 A38 2.13963 0.00068 0.00481 0.00000 0.00481 2.14444 A39 2.05312 -0.00230 -0.01399 0.00000 -0.01399 2.03913 D1 -1.29983 -0.00250 -0.32243 0.00000 -0.31999 -1.61982 D2 -0.24238 0.00069 -0.06069 0.00000 -0.06277 -0.30515 D3 0.17699 0.00062 -0.08431 0.00000 -0.08383 0.09316 D4 -0.15031 -0.00146 0.08807 0.00000 0.08666 -0.06365 D5 -2.40855 -0.00062 0.14258 0.00000 0.14404 -2.26451 D6 2.82316 0.00339 0.18907 0.00000 0.18716 3.01032 D7 -1.41324 0.00596 0.21729 0.00000 0.21046 -1.20278 D8 0.81775 0.00036 0.10391 0.00000 0.10688 0.92463 D9 2.86453 0.00293 0.13213 0.00000 0.13018 2.99471 D10 -1.31637 -0.00414 0.14077 0.00000 0.14556 -1.17080 D11 0.85758 -0.00158 0.12455 0.00000 0.12976 0.98735 D12 2.95321 -0.00188 0.08473 0.00000 0.08186 3.03507 D13 1.31120 -0.00315 0.06864 0.00000 0.07109 1.38228 D14 -0.03547 -0.00011 0.01495 0.00000 0.01452 -0.02095 D15 3.09429 0.00059 0.02121 0.00000 0.02111 3.11540 D16 -1.79093 -0.00279 0.04917 0.00000 0.05155 -1.73938 D17 -3.13761 0.00024 -0.00451 0.00000 -0.00501 3.14057 D18 -0.00785 0.00095 0.00174 0.00000 0.00158 -0.00627 D19 0.09443 -0.00211 -0.05151 0.00000 -0.05077 0.04366 D20 -3.06089 0.00012 -0.04579 0.00000 -0.04513 -3.10603 D21 -3.08679 -0.00240 -0.03186 0.00000 -0.03095 -3.11775 D22 0.04107 -0.00017 -0.02613 0.00000 -0.02532 0.01575 D23 -1.17528 0.00164 -0.17088 0.00000 -0.17155 -1.34683 D24 2.00039 0.00059 -0.19019 0.00000 -0.19039 1.81000 D25 -0.05168 0.00202 0.03625 0.00000 0.03624 -0.01544 D26 3.12399 0.00097 0.01694 0.00000 0.01740 3.14139 D27 3.10137 0.00136 0.03019 0.00000 0.02987 3.13124 D28 -0.00615 0.00031 0.01088 0.00000 0.01103 0.00488 D29 1.06315 0.00128 0.11808 0.00000 0.11783 1.18099 D30 1.50194 -0.00237 0.06799 0.00000 0.07042 1.57237 D31 0.08169 -0.00188 -0.05189 0.00000 -0.05179 0.02990 D32 3.11420 -0.00084 -0.00206 0.00000 -0.00161 3.11259 D33 -2.11440 0.00242 0.13849 0.00000 0.13777 -1.97663 D34 -1.67561 -0.00123 0.08839 0.00000 0.09036 -1.58525 D35 -3.09586 -0.00073 -0.03149 0.00000 -0.03185 -3.12772 D36 -0.06335 0.00031 0.01834 0.00000 0.01833 -0.04503 D37 3.12138 0.00062 0.00840 0.00000 0.00817 3.12956 D38 -0.03135 0.00067 0.01323 0.00000 0.01301 -0.01835 D39 0.01638 -0.00053 -0.01235 0.00000 -0.01213 0.00425 D40 -3.13636 -0.00049 -0.00752 0.00000 -0.00729 3.13954 D41 -1.76139 0.00220 0.02994 0.00000 0.02857 -1.73282 D42 1.33918 0.00249 0.05510 0.00000 0.05313 1.39231 D43 -0.02868 -0.00001 0.01928 0.00000 0.01970 -0.00898 D44 3.07189 0.00028 0.04444 0.00000 0.04426 3.11615 D45 -3.06702 -0.00106 -0.02776 0.00000 -0.02762 -3.09464 D46 0.03355 -0.00077 -0.00259 0.00000 -0.00306 0.03049 D47 -1.20307 -0.00101 -0.15071 0.00000 -0.14999 -1.35307 D48 1.92791 -0.00102 -0.14904 0.00000 -0.14832 1.77959 D49 -1.35491 0.00054 -0.08521 0.00000 -0.08507 -1.43998 D50 1.77607 0.00053 -0.08354 0.00000 -0.08340 1.69268 D51 3.12726 0.00132 0.00906 0.00000 0.00846 3.13572 D52 -0.02494 0.00132 0.01074 0.00000 0.01013 -0.01481 D53 -0.12612 0.00249 0.06013 0.00000 0.05987 -0.06625 D54 3.00486 0.00248 0.06180 0.00000 0.06155 3.06640 D55 -1.67718 0.00502 0.20345 0.00000 0.20496 -1.47223 D56 1.47788 0.00287 0.19792 0.00000 0.19956 1.67744 D57 -0.05955 0.00199 0.03266 0.00000 0.03183 -0.02772 D58 3.09552 -0.00016 0.02712 0.00000 0.02643 3.12195 D59 3.12141 0.00188 0.00867 0.00000 0.00906 3.13047 D60 -0.00671 -0.00028 0.00314 0.00000 0.00366 -0.00305 Item Value Threshold Converged? Maximum Force 0.031566 0.000450 NO RMS Force 0.004120 0.000300 NO Maximum Displacement 0.877807 0.001800 NO RMS Displacement 0.161065 0.001200 NO Predicted change in Energy=-5.137938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.062586 0.154541 -0.551197 2 8 0 1.794435 1.599314 -0.706034 3 8 0 1.606225 -0.767451 -1.619235 4 6 0 -0.692437 -2.103817 0.759746 5 6 0 -1.526852 -1.523787 -0.135583 6 6 0 -1.801605 -0.089083 -0.137223 7 6 0 -1.131038 0.740709 0.920940 8 6 0 -0.232440 0.036278 1.832804 9 6 0 -0.012821 -1.301138 1.747584 10 1 0 -0.516495 -3.174999 0.726409 11 1 0 -2.020277 -2.124529 -0.895400 12 1 0 0.287281 0.612417 2.595034 13 1 0 0.680053 -1.773439 2.439636 14 6 0 -2.647857 0.416278 -1.065182 15 1 0 -2.903926 1.468245 -1.116333 16 1 0 -3.100912 -0.233652 -1.806671 17 6 0 -1.262003 2.083393 1.027182 18 1 0 -0.753430 2.621948 1.820025 19 1 0 -1.857969 2.672306 0.340054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.477583 0.000000 3 O 1.482916 2.543804 0.000000 4 C 3.795906 4.695341 3.567810 0.000000 5 C 3.984166 4.594575 3.548160 1.354362 0.000000 6 C 3.893930 4.013195 3.777545 2.468594 1.460776 7 C 3.565110 3.455812 4.027361 2.882651 2.529989 8 C 3.311282 3.605136 3.992899 2.437839 2.825571 9 C 3.422091 4.207023 3.773805 1.442912 2.426557 10 H 4.401109 5.494211 3.975458 1.086047 2.119046 11 H 4.688539 5.334313 3.939176 2.122049 1.087051 12 H 3.641446 3.760656 4.626415 3.421412 3.912891 13 H 3.817536 4.744740 4.283017 2.194290 3.400663 14 C 4.745625 4.611130 4.450325 3.674902 2.425831 15 H 5.168311 4.718064 5.058924 4.601085 3.436635 16 H 5.328097 5.341871 4.741014 3.985569 2.633372 17 C 4.155073 3.546855 4.832966 4.234223 3.799198 18 H 4.431787 3.730733 5.374430 4.843631 4.648623 19 H 4.743861 3.947868 5.260359 4.934162 4.235925 6 7 8 9 10 6 C 0.000000 7 C 1.502638 0.000000 8 C 2.521705 1.461231 0.000000 9 C 2.867285 2.470402 1.358005 0.000000 10 H 3.452570 3.968409 3.408386 2.192679 0.000000 11 H 2.183046 3.507053 3.912613 3.419534 2.448492 12 H 3.510096 2.197881 1.087677 2.114220 4.299108 13 H 3.954223 3.450714 2.115648 1.087234 2.516195 14 C 1.353750 2.520054 3.791696 4.219548 4.544201 15 H 2.144538 2.796949 4.229040 4.922397 5.536718 16 H 2.120414 3.502805 4.641850 4.827894 4.663392 17 C 2.523224 1.353233 2.428931 3.678924 5.319485 18 H 3.504166 2.118963 2.637666 3.993038 5.903958 19 H 2.802898 2.144044 3.437919 4.601518 6.011638 11 12 13 14 15 11 H 0.000000 12 H 4.999882 0.000000 13 H 4.305520 2.422959 0.000000 14 C 2.622666 4.695816 5.305995 0.000000 15 H 3.706437 4.968953 5.999862 1.083893 0.000000 16 H 2.360848 5.618780 5.890480 1.085114 1.847112 17 C 4.688059 2.649945 4.543320 3.012947 2.769291 18 H 5.613152 2.392055 4.664570 4.096127 3.818097 19 H 4.956038 3.732315 5.533033 2.772774 2.159827 16 17 18 19 16 H 0.000000 17 C 4.096462 0.000000 18 H 5.178614 1.085030 0.000000 19 H 3.820723 1.083577 1.847392 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 16 0 -2.224180 -0.039367 0.022741 2 8 0 -2.145767 1.433607 0.109056 3 8 0 -1.990330 -0.832923 1.253441 4 6 0 0.983731 -2.042455 -0.302601 5 6 0 1.484856 -1.314319 0.723551 6 6 0 1.612170 0.139736 0.665418 7 6 0 1.179184 0.817754 -0.603730 8 6 0 0.632821 -0.042165 -1.651214 9 6 0 0.525526 -1.387908 -1.504106 10 1 0 0.907243 -3.122522 -0.218320 11 1 0 1.807644 -1.804658 1.638459 12 1 0 0.287825 0.420593 -2.573101 13 1 0 0.094558 -1.980019 -2.307690 14 6 0 2.122811 0.797289 1.732896 15 1 0 2.254894 1.872923 1.752621 16 1 0 2.416558 0.252363 2.624099 17 6 0 1.206787 2.157137 -0.794862 18 1 0 0.884333 2.581989 -1.739750 19 1 0 1.535278 2.853325 -0.032265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2069729 0.7745766 0.6976852 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 666.8891649129 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.84D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998163 -0.026552 -0.041617 0.035133 Ang= -6.95 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992459 0.065656 0.079329 -0.066495 Ang= 14.08 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196529740 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0068 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 16 -0.005043253 0.000397740 -0.012708439 2 8 0.001288812 -0.010676159 0.001335892 3 8 0.004125492 0.010216300 0.012490015 4 6 -0.001956521 -0.001202484 -0.003886565 5 6 0.001343261 -0.000516573 0.000852245 6 6 -0.001403880 0.001805988 0.001374185 7 6 0.001450778 -0.000918864 -0.002432436 8 6 0.000441390 -0.001258233 -0.000324842 9 6 0.000902544 0.001916236 0.002529606 10 1 0.000593806 0.000078878 0.000321384 11 1 -0.000219466 0.000250089 0.000258223 12 1 -0.001334705 0.001948682 -0.000982900 13 1 -0.000675484 -0.001000812 -0.000287602 14 6 0.001347057 -0.001005168 0.001518453 15 1 -0.000473731 0.000231290 -0.000549908 16 1 -0.000429660 0.000214641 -0.000455841 17 6 0.000233167 -0.002064241 0.000859336 18 1 0.000623822 0.000937108 -0.000538601 19 1 -0.000813428 0.000645582 0.000627796 ------------------------------------------------------------------- Cartesian Forces: Max 0.012708439 RMS 0.003394544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015171659 RMS 0.001796769 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 12 ITU= 0 0 -1 -1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -35.19064 0.00033 0.00582 0.01234 0.01486 Eigenvalues --- 0.01991 0.02385 0.02415 0.02653 0.02744 Eigenvalues --- 0.02788 0.02837 0.02838 0.02840 0.03250 Eigenvalues --- 0.03680 0.04175 0.04627 0.05401 0.07125 Eigenvalues --- 0.08483 0.10876 0.15728 0.15969 0.15996 Eigenvalues --- 0.16000 0.16001 0.16115 0.16397 0.17784 Eigenvalues --- 0.18522 0.20348 0.20884 0.27356 0.28147 Eigenvalues --- 0.31967 0.34716 0.34768 0.34956 0.34963 Eigenvalues --- 0.35649 0.35838 0.35942 0.35968 0.36115 Eigenvalues --- 0.46132 0.49520 0.53267 0.56436 0.57420 Eigenvalues --- 1.03946 RFO step: Lambda=-3.51906463D+01 EMin=-3.51906372D+01 I= 1 Eig= -3.52D+01 Dot1= 3.56D-03 I= 1 Stepn= 1.99D-01 RXN= 1.99D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.56D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 1.99D-01 in eigenvector direction(s). Step.Grad= 2.16D-03. Quartic linear search produced a step of -0.07054. Maximum step size ( 0.079) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.01948078 RMS(Int)= 0.00015448 Iteration 2 RMS(Cart)= 0.00015076 RMS(Int)= 0.00008510 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79223 -0.00981 -0.00110 -0.11124 -0.11237 2.67986 R2 2.80230 -0.01517 -0.00154 -0.14026 -0.14183 2.66047 R3 6.73708 -0.00005 0.00823 0.00046 0.00856 6.74564 R4 6.25742 0.00060 0.02610 0.00940 0.03531 6.29273 R5 6.53054 -0.00093 0.02630 -0.01249 0.01391 6.54445 R6 6.70505 0.00019 0.01218 -0.00121 0.01119 6.71624 R7 2.55937 -0.00190 -0.00018 -0.00733 -0.00752 2.55185 R8 2.72671 0.00154 0.00066 0.00802 0.00873 2.73544 R9 2.05233 0.00001 0.00003 0.00066 0.00069 2.05302 R10 2.76047 -0.00007 0.00012 0.00172 0.00180 2.76226 R11 2.05423 -0.00022 -0.00001 -0.00109 -0.00110 2.05313 R12 2.83957 -0.00199 -0.00037 -0.03291 -0.03334 2.80624 R13 2.55822 -0.00084 -0.00009 -0.01049 -0.01058 2.54763 R14 2.76133 -0.00141 -0.00013 0.01445 0.01437 2.77570 R15 2.55724 -0.00041 -0.00006 -0.00823 -0.00829 2.54895 R16 2.56626 -0.00023 -0.00022 -0.01557 -0.01572 2.55054 R17 2.05541 -0.00029 -0.00002 -0.00120 -0.00122 2.05419 R18 2.05457 -0.00018 -0.00003 -0.00079 -0.00082 2.05376 R19 2.04826 0.00036 0.00006 0.00404 0.00410 2.05236 R20 2.05057 0.00036 0.00002 -0.00042 -0.00040 2.05017 R21 2.05041 0.00036 0.00003 -0.00031 -0.00028 2.05013 R22 2.04766 0.00040 0.00007 0.00428 0.00435 2.05201 A1 2.06760 -0.00067 0.00064 0.01175 0.01279 2.08038 A2 1.55538 0.00016 0.00488 -0.00154 0.00328 1.55866 A3 1.69507 -0.00025 0.00231 -0.00472 -0.00260 1.69247 A4 1.85775 -0.00023 0.00310 -0.00403 -0.00102 1.85674 A5 1.67409 0.00222 -0.00361 0.02219 0.01878 1.69287 A6 2.09962 -0.00037 -0.00004 0.00166 0.00157 2.10119 A7 2.09662 0.00084 0.00032 0.00712 0.00746 2.10407 A8 2.08678 -0.00047 -0.00027 -0.00881 -0.00906 2.07772 A9 1.39357 -0.00063 0.00725 -0.00631 0.00100 1.39457 A10 1.52704 -0.00086 -0.00265 -0.00791 -0.01045 1.51659 A11 1.79911 0.00144 -0.00481 0.01246 0.00756 1.80668 A12 2.13796 0.00067 0.00006 0.00270 0.00274 2.14070 A13 2.10023 -0.00037 0.00007 0.00183 0.00187 2.10210 A14 2.04498 -0.00030 -0.00013 -0.00455 -0.00463 2.04035 A15 2.04614 -0.00043 -0.00004 -0.00504 -0.00503 2.04110 A16 2.07714 -0.00024 0.00011 0.01332 0.01341 2.09055 A17 2.15980 0.00067 -0.00007 -0.00821 -0.00831 2.15148 A18 1.58898 0.00016 -0.00350 0.00289 -0.00063 1.58835 A19 1.85693 -0.00028 -0.00128 -0.00167 -0.00290 1.85404 A20 1.75528 -0.00083 -0.00242 -0.00232 -0.00481 1.75048 A21 1.46357 -0.00063 0.00449 -0.01228 -0.00763 1.45594 A22 1.44282 0.00129 -0.00048 0.01366 0.01318 1.45600 A23 2.03495 0.00073 0.00013 0.00993 0.01006 2.04501 A24 2.16520 0.00014 -0.00017 -0.01185 -0.01204 2.15316 A25 2.08156 -0.00087 0.00011 0.00190 0.00204 2.08360 A26 1.44840 0.00013 0.00247 0.00443 0.00686 1.45526 A27 1.72586 0.00001 0.00446 0.00186 0.00631 1.73217 A28 2.13538 0.00012 0.00017 -0.00300 -0.00283 2.13255 A29 2.06668 -0.00131 -0.00112 -0.00565 -0.00686 2.05981 A30 2.08102 0.00120 0.00096 0.00867 0.00972 2.09073 A31 2.11139 -0.00070 -0.00023 -0.00606 -0.00626 2.10513 A32 2.08780 -0.00081 -0.00038 -0.00700 -0.00740 2.08040 A33 2.08396 0.00151 0.00061 0.01309 0.01369 2.09765 A34 2.14402 0.00054 0.00017 0.00290 0.00307 2.14709 A35 2.10112 0.00030 0.00024 0.00812 0.00836 2.10948 A36 2.03803 -0.00084 -0.00042 -0.01102 -0.01143 2.02660 A37 2.09958 0.00057 0.00031 0.00915 0.00946 2.10905 A38 2.14444 0.00039 0.00016 0.00252 0.00268 2.14712 A39 2.03913 -0.00096 -0.00047 -0.01167 -0.01215 2.02698 D1 -1.61982 0.00010 -0.01106 0.00582 -0.00508 -1.62490 D2 -0.30515 0.00018 -0.00190 0.00422 0.00222 -0.30293 D3 0.09316 -0.00010 -0.00288 0.00602 0.00310 0.09626 D4 -0.06365 -0.00049 0.00307 -0.01013 -0.00717 -0.07082 D5 -2.26451 -0.00064 0.00471 0.00184 0.00659 -2.25792 D6 3.01032 -0.00024 0.00652 0.00877 0.01529 3.02562 D7 -1.20278 0.00099 0.00782 0.01795 0.02564 -1.17715 D8 0.92463 0.00045 0.00330 -0.00250 0.00088 0.92552 D9 2.99471 0.00168 0.00460 0.00668 0.01123 3.00594 D10 -1.17080 -0.00098 0.00441 -0.00923 -0.00460 -1.17540 D11 0.98735 0.00003 0.00384 -0.00343 0.00063 0.98798 D12 3.03507 -0.00039 0.00306 -0.00913 -0.00615 3.02893 D13 1.38228 -0.00148 0.00214 -0.01350 -0.01121 1.37107 D14 -0.02095 0.00018 0.00053 0.00120 0.00169 -0.01926 D15 3.11540 -0.00013 0.00072 -0.00274 -0.00201 3.11339 D16 -1.73938 -0.00126 0.00149 -0.01097 -0.00935 -1.74873 D17 3.14057 0.00040 -0.00012 0.00373 0.00355 -3.13907 D18 -0.00627 0.00009 0.00007 -0.00021 -0.00015 -0.00642 D19 0.04366 -0.00068 -0.00179 -0.00499 -0.00676 0.03690 D20 -3.10603 -0.00016 -0.00159 -0.00046 -0.00207 -3.10809 D21 -3.11775 -0.00089 -0.00114 -0.00732 -0.00841 -3.12615 D22 0.01575 -0.00037 -0.00094 -0.00279 -0.00372 0.01204 D23 -1.34683 0.00177 -0.00572 0.01531 0.00955 -1.33728 D24 1.81000 0.00122 -0.00641 0.01057 0.00408 1.81407 D25 -0.01544 0.00031 0.00122 0.00192 0.00318 -0.01226 D26 3.14139 -0.00024 0.00054 -0.00283 -0.00229 3.13910 D27 3.13124 0.00061 0.00104 0.00572 0.00674 3.13798 D28 0.00488 0.00006 0.00036 0.00097 0.00127 0.00615 D29 1.18099 -0.00009 0.00400 0.00146 0.00536 1.18635 D30 1.57237 -0.00132 0.00212 -0.01487 -0.01268 1.55969 D31 0.02990 -0.00032 -0.00176 -0.00154 -0.00331 0.02659 D32 3.11259 -0.00028 -0.00010 -0.00176 -0.00189 3.11070 D33 -1.97663 0.00048 0.00472 0.00666 0.01125 -1.96538 D34 -1.58525 -0.00075 0.00284 -0.00968 -0.00679 -1.59204 D35 -3.12772 0.00025 -0.00104 0.00366 0.00258 -3.12513 D36 -0.04503 0.00029 0.00062 0.00344 0.00400 -0.04102 D37 3.12956 0.00029 0.00030 0.00290 0.00321 3.13277 D38 -0.01835 0.00031 0.00046 0.00304 0.00352 -0.01483 D39 0.00425 -0.00028 -0.00043 -0.00223 -0.00267 0.00158 D40 3.13954 -0.00027 -0.00027 -0.00208 -0.00236 3.13717 D41 -1.73282 0.00113 0.00111 0.00696 0.00817 -1.72465 D42 1.39231 0.00118 0.00200 0.00830 0.01040 1.40271 D43 -0.00898 -0.00013 0.00062 -0.00197 -0.00138 -0.01036 D44 3.11615 -0.00008 0.00151 -0.00062 0.00085 3.11700 D45 -3.09464 -0.00021 -0.00095 -0.00125 -0.00222 -3.09686 D46 0.03049 -0.00015 -0.00005 0.00009 0.00000 0.03050 D47 -1.35307 0.00047 -0.00514 -0.00024 -0.00527 -1.35834 D48 1.77959 0.00047 -0.00508 -0.00047 -0.00545 1.77414 D49 -1.43998 0.00026 -0.00289 0.00941 0.00634 -1.43364 D50 1.69268 0.00025 -0.00283 0.00918 0.00617 1.69884 D51 3.13572 0.00041 0.00035 0.00270 0.00310 3.13882 D52 -0.01481 0.00040 0.00041 0.00247 0.00293 -0.01188 D53 -0.06625 0.00051 0.00205 0.00271 0.00479 -0.06146 D54 3.06640 0.00050 0.00210 0.00248 0.00462 3.07102 D55 -1.47223 0.00062 0.00676 0.00807 0.01486 -1.45737 D56 1.67744 0.00011 0.00656 0.00365 0.01022 1.68766 D57 -0.02772 0.00064 0.00116 0.00526 0.00643 -0.02129 D58 3.12195 0.00013 0.00096 0.00083 0.00179 3.12373 D59 3.13047 0.00061 0.00027 0.00404 0.00432 3.13478 D60 -0.00305 0.00010 0.00007 -0.00039 -0.00032 -0.00338 Item Value Threshold Converged? Maximum Force 0.015172 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.097278 0.001800 NO RMS Displacement 0.019531 0.001200 NO Predicted change in Energy=-6.973897D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.054441 0.158269 -0.582102 2 8 0 1.806047 1.547837 -0.717989 3 8 0 1.615304 -0.719799 -1.591177 4 6 0 -0.691459 -2.103163 0.761976 5 6 0 -1.523248 -1.523358 -0.129923 6 6 0 -1.801689 -0.088396 -0.131508 7 6 0 -1.135559 0.727512 0.915289 8 6 0 -0.230674 0.027545 1.836542 9 6 0 -0.011557 -1.301889 1.757487 10 1 0 -0.507079 -3.173351 0.730504 11 1 0 -2.013687 -2.120153 -0.893942 12 1 0 0.282321 0.615378 2.593460 13 1 0 0.677701 -1.783995 2.445698 14 6 0 -2.640194 0.429959 -1.051139 15 1 0 -2.890236 1.485915 -1.095547 16 1 0 -3.102762 -0.202310 -1.801660 17 6 0 -1.273112 2.065826 1.012116 18 1 0 -0.769003 2.621467 1.795762 19 1 0 -1.875041 2.650240 0.322714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418120 0.000000 3 O 1.407862 2.437419 0.000000 4 C 3.802708 4.664508 3.573819 0.000000 5 C 3.978969 4.567523 3.554079 1.350381 0.000000 6 C 3.890195 4.004620 3.768971 2.467835 1.461727 7 C 3.569639 3.463174 3.993035 2.869399 2.511809 8 C 3.329967 3.603491 3.964267 2.430418 2.818338 9 C 3.445880 4.189582 3.768163 1.447532 2.428286 10 H 4.402728 5.453284 3.989315 1.086411 2.120238 11 H 4.673127 5.298630 3.951797 2.119113 1.086472 12 H 3.665181 3.762567 4.590286 3.419510 3.905263 13 H 3.851672 4.731087 4.278782 2.193487 3.397930 14 C 4.725824 4.596706 4.441041 3.674461 2.431390 15 H 5.145494 4.711843 5.040904 4.600706 3.443372 16 H 5.311693 5.322947 4.751025 3.999982 2.652308 17 C 4.153663 3.569705 4.783282 4.216796 3.774793 18 H 4.437727 3.755331 5.321685 4.837030 4.632140 19 H 4.740195 3.981051 5.215616 4.918197 4.212785 6 7 8 9 10 6 C 0.000000 7 C 1.484998 0.000000 8 C 2.520863 1.468836 0.000000 9 C 2.871487 2.468025 1.349687 0.000000 10 H 3.454855 3.955486 3.397861 2.191486 0.000000 11 H 2.180432 3.486204 3.904777 3.421718 2.453144 12 H 3.501977 2.199822 1.087031 2.112138 4.295140 13 H 3.957830 3.455102 2.116103 1.086801 2.505176 14 C 1.348149 2.493853 3.782384 4.218698 4.550635 15 H 2.143073 2.774442 4.218680 4.919192 5.542803 16 H 2.120184 3.480843 4.640931 4.840677 4.687911 17 C 2.495585 1.348844 2.433300 3.672683 5.302367 18 H 3.481977 2.120533 2.649508 3.995986 5.897737 19 H 2.777017 2.143563 3.445889 4.598964 5.995984 11 12 13 14 15 11 H 0.000000 12 H 4.991668 0.000000 13 H 4.302298 2.436216 0.000000 14 C 2.630645 4.675316 5.304516 0.000000 15 H 3.716545 4.942846 5.996908 1.086064 0.000000 16 H 2.384986 5.607538 5.902006 1.084903 1.842245 17 C 4.658747 2.650249 4.547741 2.966816 2.719123 18 H 5.591664 2.401249 4.682250 4.050791 3.761486 19 H 4.925050 3.735125 5.539494 2.720768 2.097078 16 17 18 19 16 H 0.000000 17 C 4.050851 0.000000 18 H 5.134354 1.084880 0.000000 19 H 3.762619 1.085879 1.842287 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 16 0 -2.224611 -0.029459 0.033997 2 8 0 -2.154735 1.386920 0.041075 3 8 0 -2.005556 -0.733882 1.233113 4 6 0 0.985920 -2.052645 -0.210535 5 6 0 1.477140 -1.281575 0.783287 6 6 0 1.609077 0.169293 0.664035 7 6 0 1.189470 0.779640 -0.623064 8 6 0 0.647812 -0.122309 -1.648039 9 6 0 0.540166 -1.453096 -1.450372 10 1 0 0.900630 -3.128314 -0.084238 11 1 0 1.787582 -1.727780 1.724004 12 1 0 0.314665 0.312940 -2.586765 13 1 0 0.119043 -2.088333 -2.225141 14 6 0 2.104679 0.883517 1.694457 15 1 0 2.232805 1.961446 1.659986 16 1 0 2.395571 0.397367 2.619691 17 6 0 1.223324 2.106971 -0.860610 18 1 0 0.909146 2.508789 -1.818106 19 1 0 1.551140 2.832160 -0.121847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266227 0.7759440 0.7003494 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.7064615220 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.71D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.021771 0.003118 0.000353 Ang= 2.52 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.189321507 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0062 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 16 0.039016412 -0.012745718 0.064542413 2 8 -0.011691860 0.064609074 -0.005837471 3 8 -0.026190605 -0.051757075 -0.058466695 4 6 0.000843576 -0.001878368 -0.000682915 5 6 -0.001606884 -0.000309527 -0.002695028 6 6 -0.000618142 -0.004660250 0.000321431 7 6 0.007070156 0.000718747 0.005019092 8 6 -0.002880949 0.006406469 -0.001037358 9 6 0.000526285 -0.004609432 0.000515425 10 1 -0.000127234 0.000149267 -0.000285542 11 1 -0.000428418 -0.000417928 0.000048094 12 1 -0.000936596 0.001804792 -0.000538393 13 1 -0.000321041 -0.000314450 0.000244946 14 6 -0.003699870 0.000828888 -0.004258817 15 1 0.000099285 -0.001395252 -0.000142234 16 1 -0.000196565 -0.000683900 -0.000360591 17 6 0.000008581 0.004501541 0.002047283 18 1 0.001017109 0.000325858 0.000054017 19 1 0.000116761 -0.000572735 0.001512342 ------------------------------------------------------------------- Cartesian Forces: Max 0.064609074 RMS 0.017387199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077040033 RMS 0.009416803 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 ITU= 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80888. Iteration 1 RMS(Cart)= 0.01583041 RMS(Int)= 0.00008549 Iteration 2 RMS(Cart)= 0.00009725 RMS(Int)= 0.00001101 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67986 0.06049 0.09089 0.00000 0.09089 2.77075 R2 2.66047 0.07704 0.11472 0.00000 0.11473 2.77520 R3 6.74564 0.00276 -0.00692 0.00000 -0.00690 6.73874 R4 6.29273 -0.00315 -0.02856 0.00000 -0.02854 6.26418 R5 6.54445 0.00309 -0.01125 0.00000 -0.01126 6.53319 R6 6.71624 -0.00199 -0.00905 0.00000 -0.00908 6.70715 R7 2.55185 0.00182 0.00608 0.00000 0.00609 2.55794 R8 2.73544 0.00455 -0.00706 0.00000 -0.00706 2.72838 R9 2.05302 -0.00016 -0.00056 0.00000 -0.00056 2.05246 R10 2.76226 0.00253 -0.00145 0.00000 -0.00145 2.76081 R11 2.05313 0.00039 0.00089 0.00000 0.00089 2.05402 R12 2.80624 0.01359 0.02696 0.00000 0.02697 2.83321 R13 2.54763 0.00513 0.00856 0.00000 0.00856 2.55619 R14 2.77570 -0.00370 -0.01162 0.00000 -0.01164 2.76406 R15 2.54895 0.00436 0.00671 0.00000 0.00671 2.55565 R16 2.55054 0.00821 0.01271 0.00000 0.01271 2.56325 R17 2.05419 0.00016 0.00099 0.00000 0.00099 2.05518 R18 2.05376 0.00009 0.00066 0.00000 0.00066 2.05442 R19 2.05236 -0.00137 -0.00332 0.00000 -0.00332 2.04905 R20 2.05017 0.00073 0.00032 0.00000 0.00032 2.05049 R21 2.05013 0.00068 0.00023 0.00000 0.00023 2.05035 R22 2.05201 -0.00133 -0.00352 0.00000 -0.00352 2.04849 A1 2.08038 -0.00036 -0.01034 0.00000 -0.01037 2.07002 A2 1.55866 -0.00266 -0.00265 0.00000 -0.00264 1.55602 A3 1.69247 -0.00149 0.00210 0.00000 0.00213 1.69460 A4 1.85674 -0.00210 0.00082 0.00000 0.00085 1.85759 A5 1.69287 -0.00741 -0.01519 0.00000 -0.01522 1.67766 A6 2.10119 0.00006 -0.00127 0.00000 -0.00127 2.09993 A7 2.10407 -0.00035 -0.00603 0.00000 -0.00603 2.09804 A8 2.07772 0.00032 0.00733 0.00000 0.00732 2.08504 A9 1.39457 0.00106 -0.00081 0.00000 -0.00082 1.39375 A10 1.51659 0.00471 0.00845 0.00000 0.00844 1.52503 A11 1.80668 -0.00480 -0.00612 0.00000 -0.00610 1.80057 A12 2.14070 -0.00187 -0.00221 0.00000 -0.00221 2.13849 A13 2.10210 0.00103 -0.00151 0.00000 -0.00152 2.10059 A14 2.04035 0.00085 0.00374 0.00000 0.00374 2.04410 A15 2.04110 0.00267 0.00407 0.00000 0.00407 2.04517 A16 2.09055 -0.00643 -0.01085 0.00000 -0.01085 2.07971 A17 2.15148 0.00374 0.00673 0.00000 0.00673 2.15821 A18 1.58835 0.00157 0.00051 0.00000 0.00052 1.58887 A19 1.85404 0.00128 0.00234 0.00000 0.00234 1.85638 A20 1.75048 0.00562 0.00389 0.00000 0.00391 1.75439 A21 1.45594 0.00450 0.00617 0.00000 0.00615 1.46209 A22 1.45600 -0.00750 -0.01066 0.00000 -0.01067 1.44533 A23 2.04501 -0.00256 -0.00814 0.00000 -0.00814 2.03687 A24 2.15316 0.00368 0.00974 0.00000 0.00975 2.16291 A25 2.08360 -0.00098 -0.00165 0.00000 -0.00166 2.08194 A26 1.45526 -0.00115 -0.00555 0.00000 -0.00555 1.44971 A27 1.73217 -0.00036 -0.00511 0.00000 -0.00509 1.72709 A28 2.13255 0.00013 0.00229 0.00000 0.00229 2.13484 A29 2.05981 -0.00189 0.00555 0.00000 0.00554 2.06535 A30 2.09073 0.00177 -0.00786 0.00000 -0.00785 2.08288 A31 2.10513 0.00157 0.00507 0.00000 0.00506 2.11019 A32 2.08040 -0.00103 0.00599 0.00000 0.00599 2.08639 A33 2.09765 -0.00055 -0.01107 0.00000 -0.01107 2.08658 A34 2.14709 0.00062 -0.00249 0.00000 -0.00249 2.14461 A35 2.10948 -0.00063 -0.00676 0.00000 -0.00676 2.10272 A36 2.02660 0.00001 0.00925 0.00000 0.00925 2.03585 A37 2.10905 -0.00041 -0.00766 0.00000 -0.00766 2.10139 A38 2.14712 0.00052 -0.00217 0.00000 -0.00217 2.14495 A39 2.02698 -0.00011 0.00983 0.00000 0.00983 2.03681 D1 -1.62490 0.00352 0.00411 0.00000 0.00410 -1.62081 D2 -0.30293 -0.00040 -0.00180 0.00000 -0.00179 -0.30472 D3 0.09626 -0.00110 -0.00251 0.00000 -0.00250 0.09376 D4 -0.07082 0.00187 0.00580 0.00000 0.00581 -0.06501 D5 -2.25792 -0.00292 -0.00533 0.00000 -0.00533 -2.26325 D6 3.02562 -0.00212 -0.01237 0.00000 -0.01238 3.01323 D7 -1.17715 -0.00045 -0.02074 0.00000 -0.02075 -1.19790 D8 0.92552 -0.00053 -0.00072 0.00000 -0.00071 0.92480 D9 3.00594 0.00114 -0.00908 0.00000 -0.00908 2.99685 D10 -1.17540 0.00180 0.00372 0.00000 0.00371 -1.17169 D11 0.98798 -0.00151 -0.00051 0.00000 -0.00052 0.98746 D12 3.02893 0.00021 0.00497 0.00000 0.00497 3.03390 D13 1.37107 0.00746 0.00907 0.00000 0.00906 1.38013 D14 -0.01926 0.00041 -0.00137 0.00000 -0.00136 -0.02062 D15 3.11339 0.00241 0.00163 0.00000 0.00162 3.11501 D16 -1.74873 0.00511 0.00756 0.00000 0.00755 -1.74118 D17 -3.13907 -0.00195 -0.00287 0.00000 -0.00287 3.14125 D18 -0.00642 0.00005 0.00012 0.00000 0.00012 -0.00630 D19 0.03690 0.00041 0.00547 0.00000 0.00547 0.04237 D20 -3.10809 -0.00196 0.00167 0.00000 0.00168 -3.10641 D21 -3.12615 0.00272 0.00680 0.00000 0.00680 -3.11936 D22 0.01204 0.00035 0.00301 0.00000 0.00301 0.01505 D23 -1.33728 -0.00500 -0.00772 0.00000 -0.00772 -1.34500 D24 1.81407 -0.00336 -0.00330 0.00000 -0.00328 1.81079 D25 -0.01226 -0.00013 -0.00257 0.00000 -0.00258 -0.01484 D26 3.13910 0.00151 0.00185 0.00000 0.00186 3.14095 D27 3.13798 -0.00206 -0.00545 0.00000 -0.00545 3.13253 D28 0.00615 -0.00043 -0.00102 0.00000 -0.00101 0.00514 D29 1.18635 -0.00168 -0.00434 0.00000 -0.00432 1.18203 D30 1.55969 0.00673 0.01026 0.00000 0.01026 1.56995 D31 0.02659 -0.00082 0.00267 0.00000 0.00268 0.02927 D32 3.11070 0.00196 0.00153 0.00000 0.00153 3.11224 D33 -1.96538 -0.00345 -0.00910 0.00000 -0.00909 -1.97446 D34 -1.59204 0.00497 0.00549 0.00000 0.00549 -1.58654 D35 -3.12513 -0.00258 -0.00209 0.00000 -0.00209 -3.12722 D36 -0.04102 0.00020 -0.00324 0.00000 -0.00323 -0.04425 D37 3.13277 -0.00093 -0.00260 0.00000 -0.00260 3.13017 D38 -0.01483 -0.00084 -0.00285 0.00000 -0.00285 -0.01768 D39 0.00158 0.00083 0.00216 0.00000 0.00217 0.00375 D40 3.13717 0.00092 0.00191 0.00000 0.00192 3.13909 D41 -1.72465 -0.00704 -0.00661 0.00000 -0.00664 -1.73128 D42 1.40271 -0.00572 -0.00841 0.00000 -0.00843 1.39428 D43 -0.01036 0.00165 0.00111 0.00000 0.00112 -0.00924 D44 3.11700 0.00297 -0.00069 0.00000 -0.00068 3.11632 D45 -3.09686 -0.00117 0.00180 0.00000 0.00180 -3.09506 D46 0.03050 0.00015 0.00000 0.00000 0.00000 0.03050 D47 -1.35834 0.00264 0.00426 0.00000 0.00425 -1.35409 D48 1.77414 0.00266 0.00441 0.00000 0.00439 1.77854 D49 -1.43364 -0.00015 -0.00513 0.00000 -0.00510 -1.43874 D50 1.69884 -0.00013 -0.00499 0.00000 -0.00496 1.69388 D51 3.13882 -0.00192 -0.00251 0.00000 -0.00252 3.13630 D52 -0.01188 -0.00191 -0.00237 0.00000 -0.00238 -0.01426 D53 -0.06146 0.00086 -0.00388 0.00000 -0.00388 -0.06534 D54 3.07102 0.00088 -0.00373 0.00000 -0.00374 3.06728 D55 -1.45737 -0.00386 -0.01202 0.00000 -0.01202 -1.46939 D56 1.68766 -0.00147 -0.00827 0.00000 -0.00826 1.67940 D57 -0.02129 -0.00140 -0.00520 0.00000 -0.00520 -0.02649 D58 3.12373 0.00099 -0.00144 0.00000 -0.00145 3.12229 D59 3.13478 -0.00272 -0.00349 0.00000 -0.00349 3.13129 D60 -0.00338 -0.00032 0.00026 0.00000 0.00026 -0.00311 Item Value Threshold Converged? Maximum Force 0.077040 0.000450 NO RMS Force 0.009417 0.000300 NO Maximum Displacement 0.078767 0.001800 NO RMS Displacement 0.015805 0.001200 NO Predicted change in Energy=-1.144307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.061061 0.155272 -0.557127 2 8 0 1.796707 1.589518 -0.708275 3 8 0 1.607980 -0.758342 -1.613881 4 6 0 -0.692258 -2.103700 0.760181 5 6 0 -1.526178 -1.523715 -0.134491 6 6 0 -1.801633 -0.088958 -0.136132 7 6 0 -1.131902 0.738181 0.919857 8 6 0 -0.232104 0.034600 1.833511 9 6 0 -0.012575 -1.301289 1.749478 10 1 0 -0.514703 -3.174698 0.727198 11 1 0 -2.019036 -2.123710 -0.895107 12 1 0 0.286331 0.612994 2.594732 13 1 0 0.679618 -1.775467 2.440797 14 6 0 -2.646414 0.418896 -1.062508 15 1 0 -2.901330 1.471633 -1.112383 16 1 0 -3.101313 -0.227684 -1.805734 17 6 0 -1.264123 2.080037 1.024299 18 1 0 -0.756387 2.621867 1.815407 19 1 0 -1.861224 2.668100 0.336734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466216 0.000000 3 O 1.468572 2.523527 0.000000 4 C 3.797239 4.689475 3.568929 0.000000 5 C 3.983203 4.589446 3.549273 1.353604 0.000000 6 C 3.893236 4.011568 3.775881 2.468456 1.460960 7 C 3.565989 3.457216 4.020741 2.880116 2.526514 8 C 3.314864 3.604792 3.987378 2.436413 2.824182 9 C 3.426655 4.203668 3.772688 1.443795 2.426893 10 H 4.401449 5.486434 3.978091 1.086116 2.119277 11 H 4.685636 5.327557 3.941587 2.121489 1.086941 12 H 3.646011 3.760944 4.619496 3.421059 3.911441 13 H 3.824093 4.742117 4.282151 2.194141 3.400151 14 C 4.741859 4.608379 4.448569 3.674835 2.426907 15 H 5.163956 4.716859 5.055508 4.601032 3.437938 16 H 5.325015 5.338281 4.742978 3.988346 2.637006 17 C 4.154814 3.551212 4.823418 4.230892 3.794535 18 H 4.432947 3.735373 5.364333 4.842375 4.645484 19 H 4.743165 3.954219 5.251741 4.931112 4.231503 6 7 8 9 10 6 C 0.000000 7 C 1.499269 0.000000 8 C 2.521543 1.462678 0.000000 9 C 2.868100 2.469939 1.356412 0.000000 10 H 3.453016 3.965938 3.406373 2.192453 0.000000 11 H 2.182550 3.503072 3.911110 3.419955 2.449381 12 H 3.508553 2.198241 1.087553 2.113830 4.298366 13 H 3.954931 3.451563 2.115745 1.087151 2.514095 14 C 1.352680 2.515046 3.789921 4.219409 4.545454 15 H 2.144258 2.792638 4.227070 4.921813 5.537908 16 H 2.120374 3.498617 4.641687 4.830369 4.668103 17 C 2.517946 1.352394 2.429754 3.677720 5.316215 18 H 3.499944 2.119268 2.639915 3.993589 5.902776 19 H 2.797949 2.143952 3.439433 4.601021 6.008649 11 12 13 14 15 11 H 0.000000 12 H 4.998324 0.000000 13 H 4.304911 2.425514 0.000000 14 C 2.624209 4.691915 5.305739 0.000000 15 H 3.708388 4.963985 5.999328 1.084308 0.000000 16 H 2.365476 5.616669 5.892716 1.085074 1.846187 17 C 4.682467 2.649978 4.544173 3.004143 2.759712 18 H 5.609070 2.393779 4.667951 4.087502 3.807331 19 H 4.950129 3.732829 5.534279 2.762846 2.147858 16 17 18 19 16 H 0.000000 17 C 4.087779 0.000000 18 H 5.170231 1.085001 0.000000 19 H 3.809666 1.084017 1.846423 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 16 0 -2.224268 -0.037524 0.024938 2 8 0 -2.147506 1.424968 0.095751 3 8 0 -1.993332 -0.813818 1.249986 4 6 0 0.984163 -2.044721 -0.285154 5 6 0 1.483390 -1.308336 0.735019 6 6 0 1.611590 0.145318 0.665290 7 6 0 1.181183 0.810507 -0.607534 8 6 0 0.635712 -0.057405 -1.650902 9 6 0 0.528330 -1.400443 -1.494148 10 1 0 0.905982 -3.124082 -0.192881 11 1 0 1.803816 -1.790410 1.655003 12 1 0 0.292999 0.400219 -2.576050 13 1 0 0.099247 -2.000854 -2.292454 14 6 0 2.119339 0.813794 1.725984 15 1 0 2.250654 1.890080 1.735451 16 1 0 2.412564 0.279870 2.623943 17 6 0 1.209999 2.147724 -0.807513 18 1 0 0.889139 2.568261 -1.754838 19 1 0 1.538357 2.849473 -0.049343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2107281 0.7748100 0.6982144 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.9631064861 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.82D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004133 0.000602 0.000081 Ang= 0.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.017639 -0.002516 -0.000272 Ang= -2.04 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196889837 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0067 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 16 0.001892903 -0.002156658 -0.000547409 2 8 -0.000863401 0.001468676 0.000056938 3 8 -0.000500857 0.000658790 0.001427264 4 6 -0.001446609 -0.001328142 -0.003306147 5 6 0.000795621 -0.000496204 0.000196708 6 6 -0.001234250 0.000628230 0.001209728 7 6 0.002484520 -0.000623029 -0.001063924 8 6 -0.000180596 0.000153103 -0.000450549 9 6 0.000830366 0.000730597 0.002157865 10 1 0.000454775 0.000091908 0.000205993 11 1 -0.000260621 0.000123253 0.000218171 12 1 -0.001257484 0.001919615 -0.000896182 13 1 -0.000608077 -0.000868997 -0.000184208 14 6 0.000400962 -0.000663063 0.000435920 15 1 -0.000360139 -0.000072295 -0.000464709 16 1 -0.000383448 0.000043821 -0.000435685 17 6 0.000180990 -0.000836843 0.001077176 18 1 0.000697550 0.000819547 -0.000426994 19 1 -0.000642204 0.000407689 0.000790045 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306147 RMS 0.001031209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022315 RMS 0.000581326 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 Update second derivatives using D2CorX and points 13 12 14 ITU= 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00583 0.01234 0.01483 0.01992 Eigenvalues --- 0.02385 0.02413 0.02652 0.02739 0.02788 Eigenvalues --- 0.02837 0.02838 0.02840 0.03251 0.03675 Eigenvalues --- 0.04175 0.04628 0.05412 0.07145 0.08298 Eigenvalues --- 0.10862 0.15728 0.15971 0.15995 0.16000 Eigenvalues --- 0.16001 0.16110 0.16410 0.17420 0.18335 Eigenvalues --- 0.20276 0.20811 0.27358 0.28145 0.31955 Eigenvalues --- 0.34706 0.34766 0.34949 0.34961 0.34965 Eigenvalues --- 0.35792 0.35941 0.35967 0.36023 0.44746 Eigenvalues --- 0.49448 0.53125 0.55297 0.56437 0.57775 Eigenvalues --- 1.03984 RFO step: Lambda=-1.82055556D-03 EMin= 3.31519757D-04 Quartic linear search produced a step of -0.00351. Maximum step size ( 0.079) exceeded in Quadratic search. -- Step size scaled by 0.151 Iteration 1 RMS(Cart)= 0.01248675 RMS(Int)= 0.00015255 Iteration 2 RMS(Cart)= 0.00011024 RMS(Int)= 0.00007575 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77075 0.00156 0.00008 0.00435 0.00453 2.77528 R2 2.77520 -0.00087 0.00010 -0.00357 -0.00342 2.77178 R3 6.73874 0.00039 -0.00001 0.00801 0.00795 6.74670 R4 6.26418 0.00001 -0.00002 -0.03612 -0.03594 6.22825 R5 6.53319 -0.00027 -0.00001 -0.04772 -0.04790 6.48529 R6 6.70715 -0.00009 -0.00001 -0.00502 -0.00502 6.70213 R7 2.55794 -0.00126 0.00001 -0.00064 -0.00062 2.55732 R8 2.72838 0.00202 -0.00001 0.00330 0.00326 2.73164 R9 2.05246 -0.00002 0.00000 -0.00025 -0.00025 2.05221 R10 2.76081 0.00034 0.00000 -0.00009 -0.00014 2.76067 R11 2.05402 -0.00010 0.00000 -0.00054 -0.00054 2.05348 R12 2.83321 0.00075 0.00002 -0.00055 -0.00054 2.83267 R13 2.55619 0.00027 0.00001 0.00051 0.00052 2.55671 R14 2.76406 -0.00185 -0.00001 -0.01557 -0.01556 2.74850 R15 2.55565 0.00048 0.00001 0.00095 0.00095 2.55661 R16 2.56325 0.00126 0.00001 0.00426 0.00423 2.56748 R17 2.05518 -0.00021 0.00000 -0.00055 -0.00055 2.05463 R18 2.05442 -0.00013 0.00000 -0.00034 -0.00034 2.05408 R19 2.04905 0.00004 0.00000 0.00088 0.00087 2.04992 R20 2.05049 0.00043 0.00000 0.00082 0.00082 2.05132 R21 2.05035 0.00042 0.00000 0.00082 0.00082 2.05118 R22 2.04849 0.00007 0.00000 0.00091 0.00091 2.04940 A1 2.07002 -0.00062 -0.00001 -0.02566 -0.02589 2.04413 A2 1.55602 -0.00032 0.00000 -0.01229 -0.01250 1.54353 A3 1.69460 -0.00042 0.00000 -0.01077 -0.01082 1.68378 A4 1.85759 -0.00051 0.00000 -0.01239 -0.01252 1.84507 A5 1.67766 0.00075 -0.00001 0.01142 0.01147 1.68913 A6 2.09993 -0.00030 0.00000 -0.00544 -0.00541 2.09452 A7 2.09804 0.00062 0.00000 0.00217 0.00215 2.10019 A8 2.08504 -0.00032 0.00001 0.00327 0.00326 2.08830 A9 1.39375 -0.00036 0.00000 -0.01521 -0.01521 1.37854 A10 1.52503 0.00002 0.00001 0.00615 0.00613 1.53116 A11 1.80057 0.00047 -0.00001 0.00994 0.00993 1.81050 A12 2.13849 0.00025 0.00000 0.00373 0.00373 2.14222 A13 2.10059 -0.00014 0.00000 -0.00562 -0.00563 2.09496 A14 2.04410 -0.00011 0.00000 0.00189 0.00189 2.04599 A15 2.04517 0.00008 0.00000 0.00038 0.00033 2.04551 A16 2.07971 -0.00134 -0.00001 -0.00112 -0.00110 2.07861 A17 2.15821 0.00126 0.00001 0.00076 0.00079 2.15900 A18 1.58887 0.00032 0.00000 0.01183 0.01186 1.60072 A19 1.85638 -0.00001 0.00000 0.00281 0.00270 1.85908 A20 1.75439 0.00015 0.00000 0.00315 0.00308 1.75746 A21 1.46209 0.00024 0.00001 -0.00540 -0.00550 1.45659 A22 1.44533 -0.00011 -0.00001 0.00393 0.00405 1.44937 A23 2.03687 0.00016 -0.00001 -0.00317 -0.00316 2.03371 A24 2.16291 0.00079 0.00001 0.00283 0.00278 2.16569 A25 2.08194 -0.00092 0.00000 0.00046 0.00049 2.08243 A26 1.44971 -0.00011 0.00000 -0.00240 -0.00244 1.44727 A27 1.72709 -0.00003 0.00000 -0.01271 -0.01275 1.71434 A28 2.13484 0.00013 0.00000 0.00817 0.00817 2.14301 A29 2.06535 -0.00140 0.00000 -0.00971 -0.00967 2.05568 A30 2.08288 0.00128 -0.00001 0.00158 0.00154 2.08442 A31 2.11019 -0.00031 0.00000 -0.00343 -0.00345 2.10674 A32 2.08639 -0.00083 0.00000 0.00085 0.00087 2.08726 A33 2.08658 0.00114 -0.00001 0.00257 0.00257 2.08916 A34 2.14461 0.00054 0.00000 0.00000 0.00000 2.14460 A35 2.10272 0.00013 -0.00001 -0.00330 -0.00330 2.09941 A36 2.03585 -0.00067 0.00001 0.00329 0.00330 2.03915 A37 2.10139 0.00039 -0.00001 -0.00250 -0.00251 2.09888 A38 2.14495 0.00040 0.00000 -0.00034 -0.00034 2.14461 A39 2.03681 -0.00079 0.00001 0.00284 0.00285 2.03966 D1 -1.62081 0.00063 0.00000 0.02892 0.02842 -1.59239 D2 -0.30472 0.00007 0.00000 0.00046 0.00048 -0.30424 D3 0.09376 -0.00029 0.00000 -0.00285 -0.00284 0.09092 D4 -0.06501 -0.00009 0.00000 0.00171 0.00169 -0.06333 D5 -2.26325 -0.00105 0.00000 -0.00642 -0.00649 -2.26975 D6 3.01323 -0.00053 -0.00001 -0.02620 -0.02614 2.98709 D7 -1.19790 0.00075 -0.00002 -0.02421 -0.02411 -1.22201 D8 0.92480 0.00030 0.00000 0.00677 0.00666 0.93147 D9 2.99685 0.00158 -0.00001 0.00876 0.00870 3.00555 D10 -1.17169 -0.00051 0.00000 -0.00654 -0.00665 -1.17835 D11 0.98746 -0.00019 0.00000 -0.00155 -0.00166 0.98580 D12 3.03390 -0.00027 0.00000 0.00255 0.00255 3.03645 D13 1.38013 -0.00009 0.00001 -0.00222 -0.00232 1.37781 D14 -0.02062 0.00021 0.00000 0.00166 0.00168 -0.01895 D15 3.11501 0.00027 0.00000 0.00123 0.00122 3.11624 D16 -1.74118 -0.00027 0.00001 -0.00216 -0.00225 -1.74343 D17 3.14125 0.00003 0.00000 0.00172 0.00175 -3.14018 D18 -0.00630 0.00008 0.00000 0.00128 0.00130 -0.00500 D19 0.04237 -0.00052 0.00000 -0.00608 -0.00609 0.03628 D20 -3.10641 -0.00044 0.00000 -0.00675 -0.00675 -3.11316 D21 -3.11936 -0.00033 0.00001 -0.00615 -0.00617 -3.12553 D22 0.01505 -0.00025 0.00000 -0.00682 -0.00683 0.00821 D23 -1.34500 0.00073 -0.00001 0.01783 0.01786 -1.32714 D24 1.81079 0.00051 0.00000 0.01563 0.01565 1.82644 D25 -0.01484 0.00026 0.00000 0.00288 0.00287 -0.01197 D26 3.14095 0.00004 0.00000 0.00069 0.00066 -3.14157 D27 3.13253 0.00020 0.00000 0.00333 0.00334 3.13587 D28 0.00514 -0.00002 0.00000 0.00113 0.00112 0.00626 D29 1.18203 -0.00037 0.00000 -0.01389 -0.01389 1.16813 D30 1.56995 -0.00004 0.00001 -0.00842 -0.00855 1.56139 D31 0.02927 -0.00041 0.00000 -0.00333 -0.00331 0.02596 D32 3.11224 0.00006 0.00000 -0.00107 -0.00108 3.11115 D33 -1.97446 -0.00017 -0.00001 -0.01160 -0.01159 -1.98605 D34 -1.58654 0.00017 0.00000 -0.00614 -0.00625 -1.59279 D35 -3.12722 -0.00020 0.00000 -0.00105 -0.00100 -3.12822 D36 -0.04425 0.00027 0.00000 0.00122 0.00122 -0.04303 D37 3.13017 0.00011 0.00000 0.00137 0.00138 3.13155 D38 -0.01768 0.00013 0.00000 0.00063 0.00064 -0.01704 D39 0.00375 -0.00012 0.00000 -0.00097 -0.00098 0.00277 D40 3.13909 -0.00009 0.00000 -0.00171 -0.00172 3.13737 D41 -1.73128 -0.00014 -0.00001 -0.00167 -0.00160 -1.73289 D42 1.39428 0.00011 -0.00001 0.00101 0.00109 1.39537 D43 -0.00924 0.00014 0.00000 -0.00069 -0.00074 -0.00998 D44 3.11632 0.00039 0.00000 0.00199 0.00196 3.11828 D45 -3.09506 -0.00037 0.00000 -0.00293 -0.00294 -3.09800 D46 0.03050 -0.00011 0.00000 -0.00025 -0.00024 0.03025 D47 -1.35409 0.00082 0.00000 0.02014 0.02016 -1.33393 D48 1.77854 0.00082 0.00000 0.02028 0.02030 1.79883 D49 -1.43874 0.00014 0.00000 0.00780 0.00782 -1.43092 D50 1.69388 0.00014 0.00000 0.00794 0.00796 1.70184 D51 3.13630 0.00006 0.00000 0.00150 0.00150 3.13780 D52 -0.01426 0.00006 0.00000 0.00164 0.00164 -0.01262 D53 -0.06534 0.00058 0.00000 0.00371 0.00367 -0.06167 D54 3.06728 0.00058 0.00000 0.00385 0.00381 3.07109 D55 -1.46939 -0.00007 -0.00001 -0.01328 -0.01334 -1.48273 D56 1.67940 -0.00014 -0.00001 -0.01260 -0.01268 1.66672 D57 -0.02649 0.00033 0.00000 0.00535 0.00541 -0.02109 D58 3.12229 0.00027 0.00000 0.00603 0.00607 3.12836 D59 3.13129 0.00010 0.00000 0.00274 0.00276 3.13405 D60 -0.00311 0.00003 0.00000 0.00342 0.00343 0.00032 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.062022 0.001800 NO RMS Displacement 0.012506 0.001200 NO Predicted change in Energy=-2.634344D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.080389 0.148186 -0.528921 2 8 0 1.778775 1.574905 -0.703072 3 8 0 1.622299 -0.765350 -1.581061 4 6 0 -0.689485 -2.104882 0.750671 5 6 0 -1.527646 -1.521147 -0.137075 6 6 0 -1.805946 -0.087017 -0.135728 7 6 0 -1.130345 0.741037 0.915388 8 6 0 -0.231525 0.038354 1.817478 9 6 0 -0.008616 -1.299605 1.739347 10 1 0 -0.509787 -3.175240 0.713225 11 1 0 -2.021445 -2.122686 -0.895451 12 1 0 0.286544 0.622977 2.573762 13 1 0 0.683445 -1.771627 2.431990 14 6 0 -2.657003 0.418869 -1.057828 15 1 0 -2.914134 1.471577 -1.106958 16 1 0 -3.112892 -0.231943 -1.797384 17 6 0 -1.261534 2.083204 1.023619 18 1 0 -0.745630 2.621317 1.812575 19 1 0 -1.864947 2.672606 0.341981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468614 0.000000 3 O 1.466763 2.504425 0.000000 4 C 3.792871 4.663315 3.546218 0.000000 5 C 3.994763 4.564899 3.546614 1.353275 0.000000 6 C 3.913249 3.991752 3.781796 2.470621 1.460884 7 C 3.570198 3.431869 4.009802 2.884570 2.526461 8 C 3.295845 3.571480 3.953817 2.437471 2.816425 9 C 3.406623 4.174085 3.737703 1.445522 2.424355 10 H 4.392846 5.459605 3.951848 1.085983 2.120158 11 H 4.702791 5.305738 3.948327 2.117582 1.086656 12 H 3.615238 3.724320 4.579765 3.423084 3.903484 13 H 3.795277 4.714619 4.242477 2.196094 3.398788 14 C 4.774504 4.597651 4.470857 3.675747 2.426292 15 H 5.199111 4.711389 5.080142 4.603359 3.437938 16 H 5.359446 5.328284 4.770047 3.984142 2.632808 17 C 4.162105 3.533172 4.818206 4.235776 3.795968 18 H 4.425535 3.714307 5.347276 4.844352 4.644641 19 H 4.764120 3.946364 5.261037 4.936915 4.234481 6 7 8 9 10 6 C 0.000000 7 C 1.498985 0.000000 8 C 2.511879 1.454444 0.000000 9 C 2.866475 2.470103 1.358649 0.000000 10 H 3.455122 3.970288 3.409398 2.195930 0.000000 11 H 2.183476 3.503443 3.903062 3.416300 2.445571 12 H 3.496275 2.184426 1.087264 2.116527 4.303742 13 H 3.953246 3.450130 2.119157 1.086971 2.519541 14 C 1.352954 2.515563 3.780889 4.217973 4.545853 15 H 2.144897 2.793828 4.219342 4.921681 5.539572 16 H 2.119012 3.498045 4.630612 4.825443 4.662865 17 C 2.519986 1.352899 2.423332 3.677698 5.320968 18 H 3.500747 2.118584 2.633633 3.990261 5.904597 19 H 2.801286 2.144619 3.432848 4.601854 6.014281 11 12 13 14 15 11 H 0.000000 12 H 4.990082 0.000000 13 H 4.302504 2.431410 0.000000 14 C 2.624843 4.679163 5.304309 0.000000 15 H 3.709496 4.950975 5.998758 1.084770 0.000000 16 H 2.362128 5.603032 5.888158 1.085511 1.848830 17 C 4.685062 2.632822 4.541604 3.008283 2.764875 18 H 5.609517 2.374479 4.660888 4.091862 3.814182 19 H 4.954852 3.716280 5.532960 2.768781 2.154689 16 17 18 19 16 H 0.000000 17 C 4.092125 0.000000 18 H 5.174633 1.085437 0.000000 19 H 3.817152 1.084497 1.848824 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 16 0 -2.233697 -0.018643 0.031738 2 8 0 -2.107323 1.440360 0.142047 3 8 0 -1.988601 -0.804684 1.245599 4 6 0 0.950564 -2.052964 -0.296726 5 6 0 1.479157 -1.325138 0.714318 6 6 0 1.627831 0.126692 0.648988 7 6 0 1.180256 0.805282 -0.610436 8 6 0 0.606903 -0.047880 -1.639410 9 6 0 0.483680 -1.393221 -1.495180 10 1 0 0.857142 -3.131097 -0.205832 11 1 0 1.808539 -1.818144 1.624963 12 1 0 0.255032 0.425952 -2.552544 13 1 0 0.035965 -1.981515 -2.292029 14 6 0 2.166445 0.780994 1.703630 15 1 0 2.313487 1.855666 1.717215 16 1 0 2.468311 0.233848 2.591234 17 6 0 1.222633 2.143146 -0.807053 18 1 0 0.885166 2.568809 -1.746787 19 1 0 1.578093 2.837885 -0.053979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176521 0.7770854 0.6978654 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.6366728368 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.003369 -0.005207 0.005528 Ang= -0.95 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196947634 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0067 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 16 -0.000843852 0.003390773 -0.003162867 2 8 0.001175218 0.000442213 0.003197435 3 8 0.000013374 -0.003869395 0.000946305 4 6 -0.000683364 0.000378451 -0.001745203 5 6 0.000553466 -0.001226257 -0.000366339 6 6 -0.001599473 0.001062375 0.000654254 7 6 -0.000315907 0.000120489 -0.004179567 8 6 0.003333565 -0.002432077 0.003221135 9 6 -0.000173015 0.001547215 0.000891262 10 1 0.000436608 0.000119029 0.000304192 11 1 -0.000597160 0.000395056 -0.000171750 12 1 -0.000693730 0.001269823 -0.000228081 13 1 -0.000429259 -0.000628112 -0.000154442 14 6 0.000546601 -0.000992476 0.000567868 15 1 -0.000343237 -0.000432662 -0.000549712 16 1 -0.000467062 0.000541886 -0.000361668 17 6 0.000034117 -0.000887559 0.000822026 18 1 0.000384815 0.000877763 -0.000737343 19 1 -0.000331704 0.000323466 0.001052497 ------------------------------------------------------------------- Cartesian Forces: Max 0.004179567 RMS 0.001441821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003049542 RMS 0.000713422 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 13 12 14 15 DE= -5.78D-05 DEPred=-2.63D-04 R= 2.19D-01 Trust test= 2.19D-01 RLast= 1.06D-01 DXMaxT set to 7.94D-02 ITU= 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.01218 0.01342 0.01930 0.02210 Eigenvalues --- 0.02264 0.02395 0.02744 0.02758 0.02837 Eigenvalues --- 0.02837 0.02838 0.02978 0.03239 0.03601 Eigenvalues --- 0.03982 0.04575 0.06087 0.06872 0.10417 Eigenvalues --- 0.11772 0.15232 0.15771 0.15982 0.15998 Eigenvalues --- 0.16000 0.16002 0.16293 0.17526 0.18368 Eigenvalues --- 0.20396 0.20748 0.23755 0.28177 0.29678 Eigenvalues --- 0.32225 0.34728 0.34824 0.34957 0.34972 Eigenvalues --- 0.35789 0.35942 0.35967 0.36046 0.36906 Eigenvalues --- 0.46145 0.50202 0.53337 0.56445 0.57410 Eigenvalues --- 1.05020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.52964229D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62347 0.37653 Iteration 1 RMS(Cart)= 0.05790184 RMS(Int)= 0.01275886 Iteration 2 RMS(Cart)= 0.01156180 RMS(Int)= 0.00055014 Iteration 3 RMS(Cart)= 0.00004279 RMS(Int)= 0.00054881 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00054881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77528 -0.00013 -0.00171 -0.00070 -0.00208 2.77320 R2 2.77178 0.00182 0.00129 0.00219 0.00379 2.77557 R3 6.74670 0.00010 -0.00300 -0.11766 -0.12160 6.62510 R4 6.22825 0.00040 0.01353 -0.32457 -0.31077 5.91748 R5 6.48529 -0.00030 0.01804 -0.32410 -0.30561 6.17968 R6 6.70213 -0.00030 0.00189 -0.16262 -0.16060 6.54153 R7 2.55732 -0.00061 0.00023 -0.00022 -0.00025 2.55707 R8 2.73164 0.00104 -0.00123 -0.00091 -0.00279 2.72885 R9 2.05221 -0.00006 0.00009 -0.00050 -0.00041 2.05180 R10 2.76067 0.00028 0.00005 -0.00268 -0.00225 2.75842 R11 2.05348 0.00017 0.00020 -0.00030 -0.00010 2.05338 R12 2.83267 0.00107 0.00020 0.00143 0.00194 2.83461 R13 2.55671 0.00007 -0.00020 0.00067 0.00048 2.55719 R14 2.74850 0.00277 0.00586 -0.00189 0.00426 2.75276 R15 2.55661 0.00039 -0.00036 0.00089 0.00053 2.55714 R16 2.56748 -0.00068 -0.00159 0.00687 0.00487 2.57235 R17 2.05463 0.00019 0.00021 -0.00027 -0.00007 2.05457 R18 2.05408 -0.00010 0.00013 -0.00012 0.00001 2.05409 R19 2.04992 -0.00031 -0.00033 -0.00010 -0.00043 2.04948 R20 2.05132 0.00012 -0.00031 0.00079 0.00048 2.05180 R21 2.05118 0.00008 -0.00031 0.00054 0.00023 2.05141 R22 2.04940 -0.00030 -0.00034 -0.00018 -0.00052 2.04888 A1 2.04413 0.00305 0.00975 0.00446 0.01190 2.05603 A2 1.54353 -0.00075 0.00471 -0.05780 -0.05331 1.49021 A3 1.68378 -0.00037 0.00407 -0.02973 -0.02539 1.65839 A4 1.84507 -0.00030 0.00471 -0.04482 -0.04057 1.80450 A5 1.68913 0.00042 -0.00432 0.05219 0.04705 1.73618 A6 2.09452 0.00088 0.00204 -0.00246 -0.00022 2.09429 A7 2.10019 0.00009 -0.00081 -0.00078 -0.00168 2.09851 A8 2.08830 -0.00097 -0.00123 0.00318 0.00184 2.09014 A9 1.37854 -0.00041 0.00573 -0.09763 -0.09165 1.28689 A10 1.53116 0.00019 -0.00231 0.03742 0.03436 1.56551 A11 1.81050 0.00022 -0.00374 0.06736 0.06334 1.87384 A12 2.14222 -0.00030 -0.00141 0.00026 -0.00104 2.14118 A13 2.09496 0.00050 0.00212 -0.00457 -0.00180 2.09316 A14 2.04599 -0.00020 -0.00071 0.00433 0.00286 2.04884 A15 2.04551 -0.00022 -0.00012 0.00234 0.00170 2.04721 A16 2.07861 -0.00105 0.00041 -0.00585 -0.00519 2.07342 A17 2.15900 0.00127 -0.00030 0.00348 0.00343 2.16243 A18 1.60072 0.00034 -0.00446 0.05020 0.04468 1.64540 A19 1.85908 -0.00004 -0.00102 0.01503 0.01362 1.87270 A20 1.75746 0.00131 -0.00116 0.03903 0.03737 1.79483 A21 1.45659 -0.00082 0.00207 -0.05609 -0.05415 1.40244 A22 1.44937 -0.00023 -0.00152 0.00951 0.00834 1.45771 A23 2.03371 0.00051 0.00119 0.00014 0.00149 2.03520 A24 2.16569 0.00029 -0.00105 0.00615 0.00498 2.17067 A25 2.08243 -0.00078 -0.00018 -0.00653 -0.00677 2.07566 A26 1.44727 0.00010 0.00092 -0.03033 -0.02935 1.41792 A27 1.71434 0.00042 0.00480 -0.05054 -0.04555 1.66878 A28 2.14301 -0.00124 -0.00308 -0.00431 -0.00751 2.13550 A29 2.05568 0.00022 0.00364 -0.00281 0.00216 2.05783 A30 2.08442 0.00103 -0.00058 0.00701 0.00519 2.08961 A31 2.10674 0.00037 0.00130 0.00369 0.00508 2.11182 A32 2.08726 -0.00091 -0.00033 0.00030 -0.00007 2.08719 A33 2.08916 0.00053 -0.00097 -0.00401 -0.00503 2.08413 A34 2.14460 0.00043 0.00000 0.00002 0.00002 2.14462 A35 2.09941 0.00060 0.00124 -0.00254 -0.00129 2.09812 A36 2.03915 -0.00103 -0.00124 0.00251 0.00127 2.04042 A37 2.09888 0.00067 0.00094 -0.00233 -0.00139 2.09750 A38 2.14461 0.00040 0.00013 -0.00048 -0.00035 2.14426 A39 2.03966 -0.00107 -0.00107 0.00280 0.00173 2.04138 D1 -1.59239 0.00080 -0.01070 0.13417 0.12493 -1.46746 D2 -0.30424 0.00037 -0.00018 0.03081 0.03141 -0.27283 D3 0.09092 0.00080 0.00107 0.04330 0.04440 0.13532 D4 -0.06333 -0.00068 -0.00064 -0.04499 -0.04451 -0.10784 D5 -2.26975 -0.00112 0.00245 -0.07505 -0.07281 -2.34256 D6 2.98709 0.00150 0.00984 -0.07142 -0.06090 2.92619 D7 -1.22201 0.00252 0.00908 -0.06411 -0.05328 -1.27528 D8 0.93147 -0.00143 -0.00251 -0.05327 -0.05608 0.87538 D9 3.00555 -0.00041 -0.00328 -0.04596 -0.04846 2.95710 D10 -1.17835 -0.00018 0.00250 -0.07267 -0.07188 -1.25023 D11 0.98580 -0.00046 0.00063 -0.06469 -0.06598 0.91982 D12 3.03645 -0.00060 -0.00096 -0.04513 -0.04476 2.99168 D13 1.37781 0.00025 0.00087 -0.02324 -0.02346 1.35435 D14 -0.01895 0.00020 -0.00063 -0.00206 -0.00254 -0.02149 D15 3.11624 0.00022 -0.00046 0.00128 0.00081 3.11704 D16 -1.74343 0.00009 0.00085 -0.02005 -0.02015 -1.76358 D17 -3.14018 0.00004 -0.00066 0.00113 0.00077 -3.13941 D18 -0.00500 0.00007 -0.00049 0.00447 0.00412 -0.00088 D19 0.03628 -0.00016 0.00229 0.01119 0.01331 0.04958 D20 -3.11316 -0.00024 0.00254 0.00813 0.01065 -3.10251 D21 -3.12553 0.00001 0.00232 0.00797 0.00997 -3.11556 D22 0.00821 -0.00007 0.00257 0.00492 0.00731 0.01553 D23 -1.32714 0.00031 -0.00672 0.08755 0.08104 -1.24610 D24 1.82644 0.00025 -0.00589 0.09122 0.08538 1.91182 D25 -0.01197 0.00001 -0.00108 -0.00510 -0.00620 -0.01817 D26 -3.14157 -0.00006 -0.00025 -0.00143 -0.00187 3.13974 D27 3.13587 -0.00001 -0.00126 -0.00832 -0.00946 3.12641 D28 0.00626 -0.00008 -0.00042 -0.00465 -0.00512 0.00114 D29 1.16813 -0.00005 0.00523 -0.05907 -0.05401 1.11412 D30 1.56139 -0.00042 0.00322 -0.04044 -0.03786 1.52353 D31 0.02596 -0.00023 0.00125 0.00373 0.00493 0.03089 D32 3.11115 0.00023 0.00041 -0.00151 -0.00119 3.10996 D33 -1.98605 0.00000 0.00436 -0.06299 -0.05866 -2.04471 D34 -1.59279 -0.00037 0.00235 -0.04436 -0.04250 -1.63529 D35 -3.12822 -0.00018 0.00038 -0.00020 0.00028 -3.12794 D36 -0.04303 0.00029 -0.00046 -0.00543 -0.00583 -0.04886 D37 3.13155 0.00004 -0.00052 -0.00084 -0.00128 3.13027 D38 -0.01704 0.00007 -0.00024 -0.00241 -0.00257 -0.01961 D39 0.00277 -0.00002 0.00037 0.00309 0.00338 0.00615 D40 3.13737 0.00001 0.00065 0.00153 0.00209 3.13946 D41 -1.73289 -0.00078 0.00060 -0.01121 -0.01027 -1.74316 D42 1.39537 -0.00063 -0.00041 -0.02037 -0.02044 1.37493 D43 -0.00998 0.00027 0.00028 0.00509 0.00530 -0.00468 D44 3.11828 0.00042 -0.00074 -0.00407 -0.00486 3.11341 D45 -3.09800 -0.00021 0.00111 0.00964 0.01069 -3.08732 D46 0.03025 -0.00006 0.00009 0.00048 0.00052 0.03078 D47 -1.33393 0.00030 -0.00759 0.07631 0.06838 -1.26555 D48 1.79883 0.00029 -0.00764 0.07549 0.06751 1.86635 D49 -1.43092 0.00118 -0.00294 0.05008 0.04716 -1.38377 D50 1.70184 0.00117 -0.00300 0.04927 0.04629 1.74813 D51 3.13780 -0.00025 -0.00057 -0.00322 -0.00362 3.13419 D52 -0.01262 -0.00026 -0.00062 -0.00404 -0.00449 -0.01711 D53 -0.06167 0.00027 -0.00138 -0.00838 -0.00960 -0.07127 D54 3.07109 0.00026 -0.00143 -0.00919 -0.01047 3.06062 D55 -1.48273 0.00026 0.00502 -0.07879 -0.07381 -1.55654 D56 1.66672 0.00035 0.00477 -0.07575 -0.07118 1.59554 D57 -0.02109 -0.00006 -0.00204 -0.01271 -0.01458 -0.03567 D58 3.12836 0.00003 -0.00229 -0.00967 -0.01195 3.11641 D59 3.13405 -0.00020 -0.00104 -0.00333 -0.00421 3.12984 D60 0.00032 -0.00012 -0.00129 -0.00029 -0.00158 -0.00127 Item Value Threshold Converged? Maximum Force 0.003050 0.000450 NO RMS Force 0.000713 0.000300 NO Maximum Displacement 0.371075 0.001800 NO RMS Displacement 0.066629 0.001200 NO Predicted change in Energy=-3.519808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.080964 0.122163 -0.385192 2 8 0 1.695053 1.524717 -0.578879 3 8 0 1.632321 -0.856096 -1.384696 4 6 0 -0.670565 -2.090084 0.704261 5 6 0 -1.537763 -1.511094 -0.158144 6 6 0 -1.821387 -0.079256 -0.148327 7 6 0 -1.124469 0.752975 0.886921 8 6 0 -0.194097 0.056930 1.765501 9 6 0 0.037549 -1.280906 1.668150 10 1 0 -0.487757 -3.159451 0.660366 11 1 0 -2.052823 -2.117656 -0.898078 12 1 0 0.342799 0.644533 2.506132 13 1 0 0.759708 -1.747393 2.333276 14 6 0 -2.701515 0.417136 -1.048406 15 1 0 -2.968451 1.467353 -1.093327 16 1 0 -3.170535 -0.240529 -1.773930 17 6 0 -1.254544 2.094912 1.002592 18 1 0 -0.722451 2.629455 1.783351 19 1 0 -1.871520 2.685825 0.334986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467514 0.000000 3 O 1.468768 2.514268 0.000000 4 C 3.694842 4.506593 3.345109 0.000000 5 C 3.976715 4.454691 3.461631 1.353145 0.000000 6 C 3.914718 3.888889 3.749692 2.468750 1.459692 7 C 3.505852 3.270147 3.917811 2.884852 2.527643 8 C 3.131395 3.349538 3.754086 2.441909 2.822153 9 C 3.218752 3.958280 3.470394 1.444048 2.422796 10 H 4.296570 5.314303 3.739312 1.085768 2.118856 11 H 4.729485 5.235966 3.925381 2.116338 1.086603 12 H 3.413772 3.481467 4.365009 3.428086 3.909169 13 H 3.554015 4.479087 3.921630 2.194723 3.397261 14 C 4.837247 4.558179 4.529497 3.671886 2.421768 15 H 5.273290 4.692145 5.162404 4.600756 3.434033 16 H 5.444114 5.312080 4.857762 3.976447 2.625080 17 C 4.116223 3.395040 4.768813 4.236062 3.798790 18 H 4.341454 3.555967 5.265979 4.841608 4.645243 19 H 4.765831 3.860540 5.270618 4.938416 4.238951 6 7 8 9 10 6 C 0.000000 7 C 1.500013 0.000000 8 C 2.515821 1.456699 0.000000 9 C 2.863423 2.469266 1.361229 0.000000 10 H 3.452558 3.970366 3.413600 2.195565 0.000000 11 H 2.184208 3.505507 3.908751 3.413990 2.442031 12 H 3.500531 2.187803 1.087230 2.121958 4.308941 13 H 3.950074 3.448754 2.118418 1.086976 2.519664 14 C 1.353208 2.518998 3.786154 4.214913 4.540110 15 H 2.144943 2.798569 4.226018 4.920845 5.535034 16 H 2.118678 3.500509 4.634138 4.818931 4.652225 17 C 2.524466 1.353179 2.420732 3.675407 5.321035 18 H 3.503734 2.118108 2.626282 3.985197 5.901492 19 H 2.807450 2.144441 3.430919 4.599655 6.015640 11 12 13 14 15 11 H 0.000000 12 H 4.995731 0.000000 13 H 4.299892 2.434133 0.000000 14 C 2.620796 4.685541 5.301040 0.000000 15 H 3.705237 4.959588 5.997947 1.084541 0.000000 16 H 2.353721 5.607654 5.881036 1.085766 1.849573 17 C 4.689938 2.629778 4.537757 3.019147 2.779242 18 H 5.612041 2.365816 4.653602 4.102425 3.830179 19 H 4.962534 3.712675 5.529009 2.783813 2.174399 16 17 18 19 16 H 0.000000 17 C 4.102972 0.000000 18 H 5.184994 1.085561 0.000000 19 H 3.833864 1.084221 1.849675 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 16 0 -2.204260 0.085205 0.130727 2 8 0 -1.899350 1.504391 0.346454 3 8 0 -1.899093 -0.854010 1.217939 4 6 0 0.757172 -2.053570 -0.423728 5 6 0 1.449932 -1.425353 0.554244 6 6 0 1.687139 0.014934 0.551555 7 6 0 1.147757 0.798769 -0.608061 8 6 0 0.399034 0.051026 -1.609195 9 6 0 0.195543 -1.291551 -1.514221 10 1 0 0.602501 -3.127410 -0.380856 11 1 0 1.852509 -1.996722 1.386214 12 1 0 -0.024362 0.602674 -2.444951 13 1 0 -0.390696 -1.797851 -2.276784 14 6 0 2.388882 0.561927 1.571128 15 1 0 2.612210 1.621572 1.630322 16 1 0 2.750063 -0.062435 2.382675 17 6 0 1.254088 2.141483 -0.738092 18 1 0 0.843755 2.639381 -1.611114 19 1 0 1.732439 2.768483 0.005943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2539708 0.8104816 0.7126038 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 675.1960676462 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.82D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998560 -0.031495 -0.034379 0.026552 Ang= -6.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197132923 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0067 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 16 0.001017455 -0.000985056 -0.001141046 2 8 0.000440287 0.003239300 0.000490449 3 8 0.000139886 -0.001625085 -0.000001155 4 6 -0.000518281 0.000316250 -0.001666172 5 6 0.000990766 -0.001270048 0.000280636 6 6 -0.001978334 0.001667455 0.000799362 7 6 0.000532644 -0.000374702 -0.002715839 8 6 0.001131758 -0.004129306 0.000554169 9 6 -0.000126183 0.002664721 0.003013546 10 1 0.000742574 0.000158048 0.000483549 11 1 -0.000599795 0.000639122 -0.000332523 12 1 -0.000775368 0.000948851 -0.000286954 13 1 -0.000616086 -0.000993681 0.000016954 14 6 0.000971402 -0.000605508 0.001006723 15 1 -0.000444373 -0.000192525 -0.000548975 16 1 -0.000434349 0.000769953 -0.000245838 17 6 -0.000254921 -0.001668208 0.000376171 18 1 0.000354829 0.000929365 -0.001056795 19 1 -0.000573912 0.000511053 0.000973738 ------------------------------------------------------------------- Cartesian Forces: Max 0.004129306 RMS 0.001240120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002533455 RMS 0.000580963 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 15 16 DE= -1.85D-04 DEPred=-3.52D-04 R= 5.26D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 1.3359D-01 1.8036D+00 Trust test= 5.26D-01 RLast= 6.01D-01 DXMaxT set to 1.34D-01 ITU= 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.01157 0.01347 0.01503 0.01992 Eigenvalues --- 0.02243 0.02390 0.02728 0.02766 0.02836 Eigenvalues --- 0.02837 0.02838 0.02939 0.03253 0.03489 Eigenvalues --- 0.03818 0.04430 0.06060 0.06621 0.10252 Eigenvalues --- 0.11800 0.14794 0.15771 0.15932 0.16000 Eigenvalues --- 0.16001 0.16004 0.16175 0.17877 0.18301 Eigenvalues --- 0.19724 0.20937 0.21681 0.28028 0.28936 Eigenvalues --- 0.32243 0.34724 0.34811 0.34957 0.34968 Eigenvalues --- 0.35727 0.35840 0.35943 0.35968 0.36219 Eigenvalues --- 0.46459 0.50461 0.53045 0.56435 0.57540 Eigenvalues --- 1.05199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.27605633D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49927 -0.08913 0.58986 Iteration 1 RMS(Cart)= 0.04262260 RMS(Int)= 0.00420982 Iteration 2 RMS(Cart)= 0.00421495 RMS(Int)= 0.00034685 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00034678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77320 0.00253 -0.00163 -0.02538 -0.02718 2.74602 R2 2.77557 0.00099 0.00012 -0.03442 -0.03457 2.74100 R3 6.62510 0.00019 0.05619 0.02257 0.07927 6.70437 R4 5.91748 0.00083 0.17681 0.06389 0.24066 6.15814 R5 6.17968 0.00063 0.18128 0.05153 0.23247 6.41215 R6 6.54153 0.00027 0.08338 0.02113 0.10431 6.64584 R7 2.55707 0.00002 0.00049 -0.00430 -0.00366 2.55342 R8 2.72885 0.00072 -0.00053 0.01340 0.01334 2.74219 R9 2.05180 -0.00005 0.00035 -0.00030 0.00006 2.05186 R10 2.75842 0.00070 0.00121 0.00101 0.00208 2.76050 R11 2.05338 0.00015 0.00037 -0.00030 0.00007 2.05345 R12 2.83461 -0.00086 -0.00066 -0.00548 -0.00632 2.82830 R13 2.55719 -0.00021 -0.00055 -0.00086 -0.00141 2.55579 R14 2.75276 0.00136 0.00704 0.00063 0.00767 2.76043 R15 2.55714 -0.00016 -0.00083 0.00041 -0.00042 2.55672 R16 2.57235 -0.00204 -0.00493 -0.00012 -0.00474 2.56761 R17 2.05457 -0.00007 0.00035 -0.00088 -0.00053 2.05404 R18 2.05409 0.00003 0.00020 -0.00080 -0.00060 2.05348 R19 2.04948 -0.00006 -0.00030 0.00084 0.00054 2.05002 R20 2.05180 -0.00011 -0.00073 0.00185 0.00112 2.05292 R21 2.05141 -0.00013 -0.00060 0.00172 0.00111 2.05253 R22 2.04888 0.00001 -0.00027 0.00111 0.00083 2.04971 A1 2.05603 0.00085 0.00931 0.01705 0.02770 2.08373 A2 1.49021 0.00012 0.03407 0.00703 0.04143 1.53164 A3 1.65839 -0.00020 0.01909 -0.00589 0.01327 1.67167 A4 1.80450 -0.00031 0.02770 -0.00908 0.01879 1.82329 A5 1.73618 -0.00002 -0.03033 0.01192 -0.01828 1.71790 A6 2.09429 0.00053 0.00330 0.00055 0.00354 2.09784 A7 2.09851 0.00062 -0.00043 0.00627 0.00597 2.10448 A8 2.09014 -0.00115 -0.00284 -0.00661 -0.00932 2.08082 A9 1.28689 0.00000 0.05486 -0.00306 0.05150 1.33839 A10 1.56551 0.00029 -0.02082 0.00617 -0.01405 1.55146 A11 1.87384 0.00001 -0.03757 0.00535 -0.03212 1.84172 A12 2.14118 -0.00013 -0.00168 0.00096 -0.00093 2.14025 A13 2.09316 0.00065 0.00422 0.00004 0.00414 2.09729 A14 2.04884 -0.00052 -0.00254 -0.00098 -0.00322 2.04563 A15 2.04721 -0.00060 -0.00105 -0.00095 -0.00172 2.04549 A16 2.07342 0.00056 0.00325 -0.00670 -0.00361 2.06981 A17 2.16243 0.00004 -0.00218 0.00777 0.00543 2.16786 A18 1.64540 0.00054 -0.02937 0.01128 -0.01760 1.62781 A19 1.87270 0.00005 -0.00841 0.00112 -0.00673 1.86597 A20 1.79483 0.00074 -0.02053 0.01377 -0.00680 1.78803 A21 1.40244 0.00039 0.03036 0.00744 0.03815 1.44059 A22 1.45771 -0.00043 -0.00656 0.00683 0.00034 1.45805 A23 2.03520 0.00045 0.00112 0.00587 0.00658 2.04178 A24 2.17067 -0.00073 -0.00414 0.00712 0.00303 2.17370 A25 2.07566 0.00031 0.00310 -0.01108 -0.00821 2.06745 A26 1.41792 0.00059 0.01614 0.00873 0.02499 1.44291 A27 1.66878 0.00030 0.03033 0.01658 0.04535 1.71414 A28 2.13550 0.00028 -0.00106 -0.00253 -0.00356 2.13194 A29 2.05783 -0.00067 0.00463 -0.02873 -0.02421 2.03363 A30 2.08961 0.00040 -0.00351 0.03143 0.02795 2.11757 A31 2.11182 -0.00051 -0.00051 -0.00225 -0.00290 2.10892 A32 2.08719 -0.00076 -0.00048 -0.01010 -0.01051 2.07668 A33 2.08413 0.00127 0.00100 0.01234 0.01342 2.09754 A34 2.14462 0.00038 -0.00001 0.00512 0.00511 2.14973 A35 2.09812 0.00074 0.00260 0.00224 0.00483 2.10295 A36 2.04042 -0.00112 -0.00258 -0.00735 -0.00993 2.03049 A37 2.09750 0.00084 0.00217 0.00475 0.00693 2.10442 A38 2.14426 0.00036 0.00038 0.00406 0.00443 2.14870 A39 2.04138 -0.00120 -0.00255 -0.00881 -0.01136 2.03003 D1 -1.46746 0.00035 -0.07932 -0.00165 -0.08173 -1.54919 D2 -0.27283 0.00028 -0.01601 0.00661 -0.00954 -0.28237 D3 0.13532 0.00054 -0.02056 0.00599 -0.01464 0.12068 D4 -0.10784 -0.00067 0.02129 -0.00618 0.01437 -0.09347 D5 -2.34256 -0.00013 0.04029 -0.01952 0.02098 -2.32157 D6 2.92619 0.00078 0.04592 0.01291 0.05811 2.98430 D7 -1.27528 0.00117 0.04090 0.04294 0.08364 -1.19165 D8 0.87538 -0.00010 0.02415 -0.00591 0.01788 0.89326 D9 2.95710 0.00028 0.01913 0.02412 0.04341 3.00050 D10 -1.25023 0.00001 0.03992 -0.01054 0.03047 -1.21976 D11 0.91982 -0.00023 0.03402 -0.01110 0.02410 0.94392 D12 2.99168 -0.00068 0.02091 -0.00907 0.01143 3.00311 D13 1.35435 0.00050 0.01312 0.01529 0.02926 1.38360 D14 -0.02149 0.00007 0.00028 0.01009 0.01032 -0.01117 D15 3.11704 0.00039 -0.00113 0.01991 0.01889 3.13593 D16 -1.76358 0.00023 0.01141 0.00478 0.01680 -1.74678 D17 -3.13941 -0.00020 -0.00142 -0.00042 -0.00215 -3.14156 D18 -0.00088 0.00012 -0.00283 0.00940 0.00642 0.00554 D19 0.04958 -0.00049 -0.00307 -0.02860 -0.03162 0.01796 D20 -3.10251 -0.00039 -0.00135 -0.02891 -0.03045 -3.13297 D21 -3.11556 -0.00020 -0.00135 -0.01797 -0.01912 -3.13469 D22 0.01553 -0.00009 0.00037 -0.01827 -0.01796 -0.00243 D23 -1.24610 0.00022 -0.05111 0.02149 -0.02968 -1.27578 D24 1.91182 0.00013 -0.05198 0.01341 -0.03851 1.87330 D25 -0.01817 0.00045 0.00141 0.02178 0.02323 0.00506 D26 3.13974 0.00036 0.00055 0.01370 0.01440 -3.12904 D27 3.12641 0.00014 0.00277 0.01218 0.01489 3.14130 D28 0.00114 0.00005 0.00190 0.00410 0.00606 0.00720 D29 1.11412 -0.00007 0.03524 -0.01240 0.02306 1.13718 D30 1.52353 0.00032 0.02400 -0.01893 0.00552 1.52906 D31 0.03089 -0.00057 -0.00052 -0.03515 -0.03580 -0.00491 D32 3.10996 0.00013 0.00123 0.00067 0.00195 3.11192 D33 -2.04471 0.00003 0.03621 -0.00402 0.03234 -2.01237 D34 -1.63529 0.00042 0.02497 -0.01055 0.01480 -1.62049 D35 -3.12794 -0.00047 0.00045 -0.02677 -0.02653 3.12872 D36 -0.04886 0.00023 0.00220 0.00904 0.01123 -0.03763 D37 3.13027 0.00003 -0.00017 0.00443 0.00422 3.13449 D38 -0.01961 0.00008 0.00091 0.00584 0.00671 -0.01290 D39 0.00615 -0.00006 -0.00112 -0.00412 -0.00520 0.00095 D40 3.13946 -0.00001 -0.00003 -0.00271 -0.00271 3.13675 D41 -1.74316 -0.00079 0.00609 0.00036 0.00621 -1.73695 D42 1.37493 -0.00040 0.00959 0.00939 0.01888 1.39381 D43 -0.00468 0.00019 -0.00222 0.01886 0.01672 0.01204 D44 3.11341 0.00058 0.00128 0.02789 0.02938 -3.14039 D45 -3.08732 -0.00043 -0.00362 -0.01556 -0.01904 -3.10636 D46 0.03078 -0.00004 -0.00012 -0.00653 -0.00638 0.02440 D47 -1.26555 0.00040 -0.04613 0.02905 -0.01694 -1.28248 D48 1.86635 0.00037 -0.04578 0.02854 -0.01709 1.84925 D49 -1.38377 0.00064 -0.02822 0.03066 0.00226 -1.38150 D50 1.74813 0.00060 -0.02787 0.03015 0.00211 1.75023 D51 3.13419 0.00004 0.00093 0.00923 0.01023 -3.13877 D52 -0.01711 0.00000 0.00128 0.00872 0.01008 -0.00703 D53 -0.07127 0.00076 0.00264 0.04640 0.04900 -0.02227 D54 3.06062 0.00072 0.00300 0.04590 0.04885 3.10946 D55 -1.55654 0.00060 0.04483 0.02453 0.06906 -1.48748 D56 1.59554 0.00050 0.04312 0.02497 0.06803 1.66356 D57 -0.03567 0.00035 0.00411 0.01312 0.01718 -0.01849 D58 3.11641 0.00026 0.00240 0.01356 0.01614 3.13255 D59 3.12984 -0.00003 0.00048 0.00473 0.00461 3.13445 D60 -0.00127 -0.00012 -0.00123 0.00516 0.00357 0.00230 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.216387 0.001800 NO RMS Displacement 0.046433 0.001200 NO Predicted change in Energy=-4.451434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.091330 0.144300 -0.493697 2 8 0 1.789533 1.556466 -0.655853 3 8 0 1.642067 -0.799623 -1.499203 4 6 0 -0.679259 -2.096066 0.722408 5 6 0 -1.527677 -1.515541 -0.154489 6 6 0 -1.814659 -0.083268 -0.142277 7 6 0 -1.118908 0.745018 0.892080 8 6 0 -0.217141 0.046091 1.804290 9 6 0 0.001253 -1.292357 1.720736 10 1 0 -0.490130 -3.164545 0.683180 11 1 0 -2.032966 -2.117074 -0.905240 12 1 0 0.283201 0.654685 2.553113 13 1 0 0.685529 -1.778354 2.410949 14 6 0 -2.689085 0.409373 -1.048832 15 1 0 -2.960883 1.458242 -1.102180 16 1 0 -3.156799 -0.247368 -1.776917 17 6 0 -1.249402 2.085942 1.016153 18 1 0 -0.710802 2.624125 1.790743 19 1 0 -1.874685 2.683489 0.361593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453131 0.000000 3 O 1.450473 2.506819 0.000000 4 C 3.764880 4.619040 3.464806 0.000000 5 C 3.995916 4.548898 3.516827 1.351210 0.000000 6 C 3.928363 3.992829 3.781979 2.467422 1.460793 7 C 3.547798 3.393165 3.965745 2.879903 2.524387 8 C 3.258747 3.515718 3.883936 2.443944 2.827192 9 C 3.366915 4.118484 3.647337 1.451105 2.429795 10 H 4.358604 5.410898 3.860300 1.085797 2.120709 11 H 4.721547 5.307409 3.948967 2.117121 1.086640 12 H 3.579507 3.657828 4.514731 3.441575 3.914111 13 H 3.756307 4.663166 4.142725 2.194256 3.398356 14 C 4.819835 4.639857 4.519224 3.667959 2.419507 15 H 5.255621 4.772348 5.142250 4.600874 3.434470 16 H 5.416911 5.383010 4.838515 3.975238 2.625752 17 C 4.148507 3.508713 4.797300 4.230903 3.797172 18 H 4.384078 3.657513 5.299225 4.839684 4.646294 19 H 4.786259 3.966342 5.287927 4.939978 4.244833 6 7 8 9 10 6 C 0.000000 7 C 1.496671 0.000000 8 C 2.521492 1.460757 0.000000 9 C 2.868842 2.468264 1.358720 0.000000 10 H 3.453988 3.965311 3.411685 2.196149 0.000000 11 H 2.183149 3.501062 3.913829 3.422566 2.449616 12 H 3.494384 2.175569 1.086952 2.136192 4.322176 13 H 3.955152 3.454036 2.124017 1.086656 2.507765 14 C 1.352463 2.518979 3.792465 4.219516 4.539622 15 H 2.147439 2.806890 4.239087 4.930405 5.537355 16 H 2.121395 3.501625 4.642494 4.826890 4.655441 17 C 2.523281 1.352959 2.418205 3.670623 5.315541 18 H 3.505003 2.122542 2.624908 3.981300 5.897804 19 H 2.812904 2.147157 3.432884 4.601496 6.018299 11 12 13 14 15 11 H 0.000000 12 H 5.000748 0.000000 13 H 4.301402 2.470174 0.000000 14 C 2.614201 4.676395 5.305116 0.000000 15 H 3.699013 4.952873 6.009488 1.084825 0.000000 16 H 2.349174 5.603254 5.886053 1.086358 1.844657 17 C 4.687330 2.599925 4.541167 3.024522 2.794728 18 H 5.612077 2.334083 4.660066 4.108761 3.845927 19 H 4.967426 3.684464 5.537382 2.797168 2.196289 16 17 18 19 16 H 0.000000 17 C 4.108983 0.000000 18 H 5.191972 1.086150 0.000000 19 H 3.847982 1.084661 1.844076 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 16 0 -2.231212 0.013104 0.081922 2 8 0 -2.072932 1.450823 0.221571 3 8 0 -1.954555 -0.847001 1.216624 4 6 0 0.891279 -2.044254 -0.355857 5 6 0 1.478326 -1.359396 0.650183 6 6 0 1.659978 0.089646 0.615611 7 6 0 1.158309 0.813284 -0.594637 8 6 0 0.535613 0.004664 -1.639718 9 6 0 0.398043 -1.342298 -1.526191 10 1 0 0.773258 -3.121914 -0.295237 11 1 0 1.842763 -1.884948 1.528686 12 1 0 0.175057 0.537733 -2.515675 13 1 0 -0.078015 -1.911635 -2.319945 14 6 0 2.271777 0.690386 1.661541 15 1 0 2.450715 1.759232 1.710466 16 1 0 2.608641 0.105824 2.513001 17 6 0 1.219376 2.153808 -0.767158 18 1 0 0.832343 2.612541 -1.672415 19 1 0 1.638317 2.827883 -0.027833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2319447 0.7825709 0.6988174 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 670.8723194126 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.80D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999453 0.015528 0.021642 -0.019586 Ang= 3.79 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196735456 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0066 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 16 0.013263111 -0.004309270 0.018519613 2 8 -0.004651596 0.016827434 -0.003203267 3 8 -0.007700932 -0.012400478 -0.014900454 4 6 0.001461599 0.001587319 0.001973728 5 6 -0.000067734 -0.000823155 0.000064801 6 6 -0.001341748 -0.000085584 -0.000559550 7 6 0.000027704 0.000506598 0.001000136 8 6 -0.000309396 -0.001872401 -0.002663360 9 6 -0.000441167 0.000664386 0.000066455 10 1 0.000210175 0.000000908 0.000108582 11 1 -0.000159988 0.000385079 -0.000399071 12 1 0.000736308 -0.001380061 0.000676952 13 1 -0.000034077 -0.000050050 0.000315027 14 6 -0.000368405 0.000694318 -0.000210303 15 1 0.000068882 -0.000019782 0.000091516 16 1 0.000144693 0.000349570 0.000249751 17 6 -0.000706136 0.000127629 -0.000737300 18 1 -0.000025566 -0.000116386 -0.000471365 19 1 -0.000105727 -0.000086074 0.000078109 ------------------------------------------------------------------- Cartesian Forces: Max 0.018519613 RMS 0.004807096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019318191 RMS 0.002451615 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 16 DE= 3.97D-04 DEPred=-4.45D-04 R=-8.93D-01 Trust test=-8.93D-01 RLast= 4.43D-01 DXMaxT set to 6.68D-02 ITU= -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67082. Iteration 1 RMS(Cart)= 0.03118176 RMS(Int)= 0.00037348 Iteration 2 RMS(Cart)= 0.00034855 RMS(Int)= 0.00007825 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74602 0.01614 0.01823 0.00000 0.01816 2.76418 R2 2.74100 0.01932 0.02319 0.00000 0.02318 2.76417 R3 6.70437 0.00160 -0.05317 0.00000 -0.05314 6.65123 R4 6.15814 -0.00125 -0.16144 0.00000 -0.16161 5.99653 R5 6.41215 0.00084 -0.15595 0.00000 -0.15581 6.25634 R6 6.64584 -0.00065 -0.06997 0.00000 -0.06993 6.57591 R7 2.55342 0.00168 0.00245 0.00000 0.00244 2.55585 R8 2.74219 -0.00086 -0.00895 0.00000 -0.00894 2.73326 R9 2.05186 0.00003 -0.00004 0.00000 -0.00004 2.05182 R10 2.76050 0.00103 -0.00140 0.00000 -0.00138 2.75912 R11 2.05345 0.00014 -0.00005 0.00000 -0.00005 2.05340 R12 2.82830 0.00027 0.00424 0.00000 0.00423 2.83253 R13 2.55579 0.00039 0.00094 0.00000 0.00094 2.55673 R14 2.76043 0.00071 -0.00514 0.00000 -0.00520 2.75523 R15 2.55672 -0.00010 0.00028 0.00000 0.00028 2.55700 R16 2.56761 -0.00154 0.00318 0.00000 0.00321 2.57082 R17 2.05404 0.00003 0.00035 0.00000 0.00035 2.05439 R18 2.05348 0.00020 0.00041 0.00000 0.00041 2.05389 R19 2.05002 -0.00004 -0.00036 0.00000 -0.00036 2.04966 R20 2.05292 -0.00044 -0.00075 0.00000 -0.00075 2.05217 R21 2.05253 -0.00041 -0.00075 0.00000 -0.00075 2.05178 R22 2.04971 -0.00003 -0.00056 0.00000 -0.00056 2.04915 A1 2.08373 -0.00183 -0.01858 0.00000 -0.01841 2.06532 A2 1.53164 -0.00014 -0.02779 0.00000 -0.02772 1.50392 A3 1.67167 -0.00106 -0.00890 0.00000 -0.00893 1.66274 A4 1.82329 -0.00120 -0.01260 0.00000 -0.01252 1.81077 A5 1.71790 -0.00184 0.01226 0.00000 0.01229 1.73019 A6 2.09784 0.00043 -0.00238 0.00000 -0.00238 2.09546 A7 2.10448 0.00001 -0.00400 0.00000 -0.00400 2.10048 A8 2.08082 -0.00043 0.00626 0.00000 0.00627 2.08708 A9 1.33839 -0.00005 -0.03455 0.00000 -0.03453 1.30386 A10 1.55146 0.00153 0.00942 0.00000 0.00942 1.56089 A11 1.84172 -0.00128 0.02154 0.00000 0.02158 1.86330 A12 2.14025 -0.00060 0.00062 0.00000 0.00066 2.14091 A13 2.09729 0.00097 -0.00277 0.00000 -0.00283 2.09446 A14 2.04563 -0.00037 0.00216 0.00000 0.00219 2.04781 A15 2.04549 -0.00018 0.00115 0.00000 0.00120 2.04669 A16 2.06981 0.00155 0.00242 0.00000 0.00241 2.07221 A17 2.16786 -0.00137 -0.00364 0.00000 -0.00366 2.16420 A18 1.62781 0.00116 0.01180 0.00000 0.01183 1.63964 A19 1.86597 0.00050 0.00451 0.00000 0.00451 1.87049 A20 1.78803 0.00144 0.00456 0.00000 0.00469 1.79272 A21 1.44059 0.00137 -0.02559 0.00000 -0.02559 1.41500 A22 1.45805 -0.00183 -0.00023 0.00000 -0.00037 1.45768 A23 2.04178 -0.00041 -0.00441 0.00000 -0.00438 2.03740 A24 2.17370 -0.00144 -0.00203 0.00000 -0.00198 2.17172 A25 2.06745 0.00186 0.00551 0.00000 0.00556 2.07301 A26 1.44291 0.00025 -0.01676 0.00000 -0.01677 1.42613 A27 1.71414 -0.00065 -0.03042 0.00000 -0.03007 1.68407 A28 2.13194 0.00101 0.00239 0.00000 0.00240 2.13434 A29 2.03363 -0.00003 0.01624 0.00000 0.01605 2.04968 A30 2.11757 -0.00098 -0.01875 0.00000 -0.01856 2.09900 A31 2.10892 -0.00025 0.00195 0.00000 0.00199 2.11091 A32 2.07668 0.00021 0.00705 0.00000 0.00703 2.08371 A33 2.09754 0.00003 -0.00900 0.00000 -0.00902 2.08852 A34 2.14973 -0.00022 -0.00343 0.00000 -0.00343 2.14630 A35 2.10295 0.00022 -0.00324 0.00000 -0.00324 2.09971 A36 2.03049 0.00000 0.00666 0.00000 0.00666 2.03715 A37 2.10442 0.00012 -0.00465 0.00000 -0.00465 2.09978 A38 2.14870 -0.00012 -0.00297 0.00000 -0.00297 2.14572 A39 2.03003 0.00000 0.00762 0.00000 0.00762 2.03765 D1 -1.54919 0.00127 0.05483 0.00000 0.05514 -1.49405 D2 -0.28237 -0.00016 0.00640 0.00000 0.00632 -0.27605 D3 0.12068 -0.00017 0.00982 0.00000 0.00987 0.13055 D4 -0.09347 0.00024 -0.00964 0.00000 -0.00961 -0.10308 D5 -2.32157 0.00115 -0.01408 0.00000 -0.01404 -2.33562 D6 2.98430 -0.00135 -0.03898 0.00000 -0.03897 2.94533 D7 -1.19165 -0.00227 -0.05611 0.00000 -0.05641 -1.24806 D8 0.89326 0.00071 -0.01199 0.00000 -0.01179 0.88147 D9 3.00050 -0.00021 -0.02912 0.00000 -0.02922 2.97128 D10 -1.21976 0.00126 -0.02044 0.00000 -0.02032 -1.24008 D11 0.94392 0.00019 -0.01616 0.00000 -0.01606 0.92786 D12 3.00311 0.00011 -0.00767 0.00000 -0.00774 2.99537 D13 1.38360 0.00212 -0.01963 0.00000 -0.01956 1.36404 D14 -0.01117 0.00005 -0.00692 0.00000 -0.00694 -0.01811 D15 3.13593 0.00048 -0.01267 0.00000 -0.01269 3.12324 D16 -1.74678 0.00150 -0.01127 0.00000 -0.01118 -1.75796 D17 -3.14156 -0.00057 0.00144 0.00000 0.00145 -3.14011 D18 0.00554 -0.00014 -0.00431 0.00000 -0.00430 0.00124 D19 0.01796 0.00007 0.02121 0.00000 0.02126 0.03922 D20 -3.13297 -0.00065 0.02043 0.00000 0.02049 -3.11247 D21 -3.13469 0.00068 0.01283 0.00000 0.01287 -3.12181 D22 -0.00243 -0.00004 0.01205 0.00000 0.01211 0.00968 D23 -1.27578 -0.00110 0.01991 0.00000 0.01988 -1.25590 D24 1.87330 -0.00069 0.02584 0.00000 0.02582 1.89912 D25 0.00506 0.00000 -0.01559 0.00000 -0.01558 -0.01052 D26 -3.12904 0.00041 -0.00966 0.00000 -0.00965 -3.13869 D27 3.14130 -0.00041 -0.00999 0.00000 -0.00999 3.13131 D28 0.00720 -0.00001 -0.00406 0.00000 -0.00406 0.00314 D29 1.13718 -0.00058 -0.01547 0.00000 -0.01549 1.12170 D30 1.52906 0.00205 -0.00370 0.00000 -0.00363 1.52543 D31 -0.00491 -0.00016 0.02402 0.00000 0.02404 0.01912 D32 3.11192 0.00045 -0.00131 0.00000 -0.00131 3.11061 D33 -2.01237 -0.00100 -0.02170 0.00000 -0.02173 -2.03410 D34 -1.62049 0.00163 -0.00993 0.00000 -0.00987 -1.63037 D35 3.12872 -0.00057 0.01779 0.00000 0.01779 -3.13667 D36 -0.03763 0.00003 -0.00754 0.00000 -0.00755 -0.04518 D37 3.13449 -0.00022 -0.00283 0.00000 -0.00284 3.13165 D38 -0.01290 -0.00022 -0.00450 0.00000 -0.00451 -0.01741 D39 0.00095 0.00021 0.00349 0.00000 0.00350 0.00445 D40 3.13675 0.00021 0.00182 0.00000 0.00183 3.13858 D41 -1.73695 -0.00202 -0.00417 0.00000 -0.00420 -1.74114 D42 1.39381 -0.00148 -0.01266 0.00000 -0.01274 1.38107 D43 0.01204 0.00029 -0.01121 0.00000 -0.01119 0.00084 D44 -3.14039 0.00083 -0.01971 0.00000 -0.01974 3.12306 D45 -3.10636 -0.00023 0.01277 0.00000 0.01276 -3.09360 D46 0.02440 0.00031 0.00428 0.00000 0.00421 0.02861 D47 -1.28248 0.00075 0.01136 0.00000 0.01136 -1.27112 D48 1.84925 0.00070 0.01147 0.00000 0.01147 1.86072 D49 -1.38150 0.00003 -0.00152 0.00000 -0.00149 -1.38300 D50 1.75023 -0.00002 -0.00141 0.00000 -0.00139 1.74884 D51 -3.13877 -0.00045 -0.00686 0.00000 -0.00690 3.13752 D52 -0.00703 -0.00050 -0.00676 0.00000 -0.00680 -0.01383 D53 -0.02227 0.00013 -0.03287 0.00000 -0.03286 -0.05513 D54 3.10946 0.00007 -0.03277 0.00000 -0.03275 3.07671 D55 -1.48748 -0.00137 -0.04633 0.00000 -0.04621 -1.53368 D56 1.66356 -0.00064 -0.04563 0.00000 -0.04552 1.61804 D57 -0.01849 -0.00025 -0.01152 0.00000 -0.01157 -0.03006 D58 3.13255 0.00048 -0.01083 0.00000 -0.01089 3.12166 D59 3.13445 -0.00082 -0.00309 0.00000 -0.00300 3.13145 D60 0.00230 -0.00010 -0.00240 0.00000 -0.00232 -0.00002 Item Value Threshold Converged? Maximum Force 0.019318 0.000450 NO RMS Force 0.002452 0.000300 NO Maximum Displacement 0.144954 0.001800 NO RMS Displacement 0.031161 0.001200 NO Predicted change in Energy=-1.095128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.084724 0.129235 -0.420884 2 8 0 1.726269 1.535505 -0.603999 3 8 0 1.635928 -0.837695 -1.422497 4 6 0 -0.673527 -2.092104 0.710186 5 6 0 -1.534586 -1.512572 -0.156978 6 6 0 -1.819283 -0.080573 -0.146357 7 6 0 -1.122719 0.750391 0.888546 8 6 0 -0.201644 0.053363 1.778235 9 6 0 0.025720 -1.284710 1.685468 10 1 0 -0.488644 -3.161184 0.667772 11 1 0 -2.046478 -2.117502 -0.900456 12 1 0 0.323190 0.648050 2.521717 13 1 0 0.735616 -1.757662 2.359004 14 6 0 -2.697580 0.414576 -1.048538 15 1 0 -2.966130 1.464356 -1.096224 16 1 0 -3.166208 -0.242793 -1.774875 17 6 0 -1.252896 2.092002 1.007005 18 1 0 -0.718622 2.627709 1.785743 19 1 0 -1.872611 2.685141 0.343689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.462743 0.000000 3 O 1.462737 2.512007 0.000000 4 C 3.717744 4.543748 3.384592 0.000000 5 C 3.983037 4.485953 3.479822 1.352500 0.000000 6 C 3.919267 3.923274 3.760352 2.468335 1.460063 7 C 3.519678 3.310714 3.933582 2.883290 2.526609 8 C 3.173225 3.404207 3.796754 2.442628 2.823816 9 C 3.267332 4.010877 3.528744 1.446376 2.425094 10 H 4.316741 5.346226 3.779105 1.085778 2.119465 11 H 4.727012 5.259844 3.933262 2.116555 1.086615 12 H 3.468584 3.539252 4.414470 3.432715 3.910886 13 H 3.620533 4.539354 3.994578 2.194569 3.397654 14 C 4.831750 4.585252 4.526293 3.670606 2.421019 15 H 5.267804 4.718681 5.156048 4.600821 3.434181 16 H 5.435438 5.335693 4.851658 3.976045 2.625284 17 C 4.126867 3.432265 4.778170 4.234443 3.798309 18 H 4.355494 3.589048 5.276905 4.841021 4.645630 19 H 4.772602 3.895088 5.276328 4.939048 4.240957 6 7 8 9 10 6 C 0.000000 7 C 1.498909 0.000000 8 C 2.517687 1.458003 0.000000 9 C 2.865233 2.468933 1.360419 0.000000 10 H 3.453052 3.968780 3.413036 2.195776 0.000000 11 H 2.183886 3.504093 3.910428 3.416803 2.444475 12 H 3.498529 2.183661 1.087138 2.126819 4.313519 13 H 3.951831 3.450505 2.120274 1.086871 2.515741 14 C 1.352963 2.518979 3.788247 4.216482 4.539954 15 H 2.145766 2.801290 4.230342 4.924057 5.535815 16 H 2.119573 3.500868 4.636910 4.821614 4.653266 17 C 2.524108 1.353107 2.419912 3.673874 5.319316 18 H 3.504177 2.119570 2.625753 3.983857 5.900341 19 H 2.809300 2.145336 3.431663 4.600407 6.016636 11 12 13 14 15 11 H 0.000000 12 H 4.997486 0.000000 13 H 4.300420 2.446225 0.000000 14 C 2.618641 4.682551 5.302527 0.000000 15 H 3.703214 4.957367 6.001910 1.084634 0.000000 16 H 2.352219 5.606265 5.882857 1.085961 1.847960 17 C 4.689147 2.619809 4.538942 3.020948 2.784364 18 H 5.612120 2.355012 4.655632 4.104556 3.835416 19 H 4.964222 3.703390 5.531984 2.788249 2.181616 16 17 18 19 16 H 0.000000 17 C 4.104983 0.000000 18 H 5.187336 1.085755 0.000000 19 H 3.838555 1.084366 1.847839 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 16 0 -2.213435 0.061365 0.114850 2 8 0 -1.957234 1.488686 0.306504 3 8 0 -1.916778 -0.851546 1.218565 4 6 0 0.801641 -2.051427 -0.401913 5 6 0 1.460220 -1.403824 0.586084 6 6 0 1.678915 0.039707 0.572882 7 6 0 1.151199 0.803455 -0.603950 8 6 0 0.443044 0.034873 -1.620597 9 6 0 0.261238 -1.309568 -1.519774 10 1 0 0.659111 -3.126701 -0.353090 11 1 0 1.850949 -1.959875 1.433946 12 1 0 0.040061 0.580048 -2.470454 13 1 0 -0.289633 -1.837416 -2.293858 14 6 0 2.351602 0.604980 1.601700 15 1 0 2.560350 1.667872 1.657531 16 1 0 2.705347 -0.006103 2.426778 17 6 0 1.242231 2.145783 -0.748054 18 1 0 0.839120 2.630556 -1.632000 19 1 0 1.701216 2.788782 -0.005266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2461172 0.8012490 0.7081657 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 673.7275300947 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.81D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.005200 0.007069 -0.006486 Ang= 1.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999755 -0.010328 -0.014575 0.013105 Ang= -2.54 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197269925 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0067 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 16 0.005172968 -0.001958945 0.005141368 2 8 -0.001454427 0.007440592 -0.000712344 3 8 -0.002415768 -0.005068476 -0.004598540 4 6 0.000159148 0.000757386 -0.000463069 5 6 0.000633141 -0.001122440 0.000205606 6 6 -0.001770561 0.001087352 0.000348175 7 6 0.000357953 -0.000072749 -0.001495832 8 6 0.000675333 -0.003343532 -0.000557851 9 6 -0.000198425 0.002001484 0.001994280 10 1 0.000563993 0.000106807 0.000365601 11 1 -0.000458489 0.000561171 -0.000356833 12 1 -0.000255096 0.000152339 0.000013318 13 1 -0.000421215 -0.000675086 0.000108517 14 6 0.000526131 -0.000176712 0.000603702 15 1 -0.000273031 -0.000137000 -0.000339522 16 1 -0.000243068 0.000632641 -0.000082781 17 6 -0.000409720 -0.001081618 0.000005747 18 1 0.000227088 0.000584939 -0.000865801 19 1 -0.000415954 0.000311845 0.000686259 ------------------------------------------------------------------- Cartesian Forces: Max 0.007440592 RMS 0.001889032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006858851 RMS 0.001005930 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 14 15 17 16 18 ITU= 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.01118 0.01310 0.01716 0.02059 Eigenvalues --- 0.02306 0.02399 0.02736 0.02770 0.02836 Eigenvalues --- 0.02837 0.02838 0.03062 0.03302 0.03740 Eigenvalues --- 0.04076 0.04709 0.06465 0.07807 0.10586 Eigenvalues --- 0.14782 0.15355 0.15804 0.15956 0.16000 Eigenvalues --- 0.16001 0.16006 0.16254 0.17954 0.18428 Eigenvalues --- 0.20498 0.21109 0.28153 0.29327 0.32186 Eigenvalues --- 0.34452 0.34743 0.34822 0.34957 0.34971 Eigenvalues --- 0.35830 0.35942 0.35967 0.36101 0.44166 Eigenvalues --- 0.49592 0.53119 0.55805 0.56442 0.62612 Eigenvalues --- 1.04879 RFO step: Lambda=-3.89725312D-04 EMin= 2.84773499D-03 Quartic linear search produced a step of -0.00514. Maximum step size ( 0.067) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.00916949 RMS(Int)= 0.00003623 Iteration 2 RMS(Cart)= 0.00004440 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76418 0.00686 0.00005 0.00780 0.00784 2.77203 R2 2.76417 0.00674 0.00006 0.00624 0.00630 2.77047 R3 6.65123 0.00073 -0.00013 0.02664 0.02650 6.67773 R4 5.99653 0.00011 -0.00041 0.03952 0.03913 6.03565 R5 6.25634 0.00058 -0.00039 0.02998 0.02959 6.28594 R6 6.57591 -0.00008 -0.00018 0.02750 0.02731 6.60322 R7 2.55585 0.00057 0.00001 -0.00016 -0.00015 2.55570 R8 2.73326 0.00019 -0.00002 0.00038 0.00036 2.73362 R9 2.05182 -0.00002 0.00000 -0.00016 -0.00016 2.05166 R10 2.75912 0.00078 0.00000 0.00215 0.00215 2.76127 R11 2.05340 0.00015 0.00000 0.00040 0.00040 2.05381 R12 2.83253 -0.00051 0.00001 0.00126 0.00127 2.83380 R13 2.55673 -0.00001 0.00000 0.00031 0.00031 2.55704 R14 2.75523 0.00113 -0.00001 0.00327 0.00326 2.75849 R15 2.55700 -0.00014 0.00000 0.00046 0.00046 2.55746 R16 2.57082 -0.00187 0.00001 -0.00419 -0.00418 2.56664 R17 2.05439 -0.00003 0.00000 -0.00005 -0.00005 2.05435 R18 2.05389 0.00009 0.00000 0.00002 0.00002 2.05390 R19 2.04966 -0.00005 0.00000 -0.00051 -0.00051 2.04916 R20 2.05217 -0.00022 0.00000 0.00002 0.00002 2.05219 R21 2.05178 -0.00022 0.00000 -0.00001 -0.00001 2.05177 R22 2.04915 -0.00001 0.00000 -0.00037 -0.00037 2.04879 A1 2.06532 -0.00005 -0.00005 -0.00225 -0.00230 2.06302 A2 1.50392 0.00001 -0.00007 0.00138 0.00130 1.50522 A3 1.66274 -0.00052 -0.00002 -0.00169 -0.00170 1.66104 A4 1.81077 -0.00064 -0.00003 -0.00176 -0.00178 1.80899 A5 1.73019 -0.00055 0.00003 -0.00102 -0.00099 1.72920 A6 2.09546 0.00050 -0.00001 0.00367 0.00364 2.09910 A7 2.10048 0.00042 -0.00001 0.00154 0.00154 2.10202 A8 2.08708 -0.00091 0.00002 -0.00515 -0.00513 2.08195 A9 1.30386 -0.00008 -0.00009 0.00306 0.00298 1.30684 A10 1.56089 0.00070 0.00002 0.00308 0.00310 1.56399 A11 1.86330 -0.00037 0.00005 -0.00326 -0.00321 1.86009 A12 2.14091 -0.00028 0.00000 -0.00060 -0.00062 2.14029 A13 2.09446 0.00077 -0.00001 0.00459 0.00459 2.09906 A14 2.04781 -0.00048 0.00001 -0.00399 -0.00398 2.04383 A15 2.04669 -0.00047 0.00000 -0.00299 -0.00300 2.04369 A16 2.07221 0.00089 0.00001 -0.00032 -0.00031 2.07190 A17 2.16420 -0.00042 -0.00001 0.00332 0.00332 2.16752 A18 1.63964 0.00076 0.00003 0.00410 0.00413 1.64376 A19 1.87049 0.00021 0.00001 0.00119 0.00121 1.87169 A20 1.79272 0.00095 0.00001 0.00334 0.00335 1.79607 A21 1.41500 0.00068 -0.00006 0.00530 0.00523 1.42023 A22 1.45768 -0.00085 0.00000 0.00215 0.00216 1.45984 A23 2.03740 0.00018 -0.00001 0.00190 0.00186 2.03927 A24 2.17172 -0.00098 -0.00001 0.00091 0.00089 2.17261 A25 2.07301 0.00082 0.00001 -0.00225 -0.00227 2.07074 A26 1.42613 0.00046 -0.00004 0.00726 0.00722 1.43335 A27 1.68407 -0.00008 -0.00008 0.00388 0.00379 1.68786 A28 2.13434 0.00052 0.00001 0.00080 0.00080 2.13514 A29 2.04968 -0.00044 0.00004 -0.00116 -0.00111 2.04856 A30 2.09900 -0.00008 -0.00005 0.00049 0.00042 2.09943 A31 2.11091 -0.00044 0.00000 -0.00225 -0.00227 2.10864 A32 2.08371 -0.00043 0.00002 -0.00308 -0.00305 2.08066 A33 2.08852 0.00086 -0.00002 0.00533 0.00532 2.09384 A34 2.14630 0.00018 -0.00001 0.00159 0.00158 2.14789 A35 2.09971 0.00057 -0.00001 0.00135 0.00134 2.10105 A36 2.03715 -0.00075 0.00002 -0.00294 -0.00292 2.03422 A37 2.09978 0.00060 -0.00001 0.00212 0.00211 2.10188 A38 2.14572 0.00020 -0.00001 0.00145 0.00144 2.14716 A39 2.03765 -0.00081 0.00002 -0.00357 -0.00355 2.03409 D1 -1.49405 0.00065 0.00014 -0.00148 -0.00134 -1.49539 D2 -0.27605 0.00014 0.00002 -0.00002 -0.00001 -0.27605 D3 0.13055 0.00029 0.00002 -0.00146 -0.00143 0.12912 D4 -0.10308 -0.00038 -0.00002 0.00135 0.00133 -0.10174 D5 -2.33562 0.00028 -0.00004 -0.00186 -0.00189 -2.33751 D6 2.94533 0.00008 -0.00010 0.00031 0.00019 2.94551 D7 -1.24806 0.00003 -0.00014 0.00075 0.00062 -1.24743 D8 0.88147 0.00017 -0.00003 0.00239 0.00234 0.88381 D9 2.97128 0.00012 -0.00007 0.00284 0.00277 2.97405 D10 -1.24008 0.00043 -0.00005 0.00480 0.00475 -1.23533 D11 0.92786 -0.00009 -0.00004 0.00252 0.00248 0.93034 D12 2.99537 -0.00042 -0.00002 -0.00115 -0.00117 2.99420 D13 1.36404 0.00101 -0.00005 0.00951 0.00946 1.37350 D14 -0.01811 0.00007 -0.00002 0.00325 0.00323 -0.01488 D15 3.12324 0.00040 -0.00003 0.00657 0.00655 3.12979 D16 -1.75796 0.00063 -0.00003 0.00616 0.00612 -1.75184 D17 -3.14011 -0.00031 0.00000 -0.00009 -0.00010 -3.14021 D18 0.00124 0.00002 -0.00001 0.00323 0.00321 0.00445 D19 0.03922 -0.00031 0.00005 -0.01376 -0.01371 0.02551 D20 -3.11247 -0.00048 0.00005 -0.01379 -0.01375 -3.12622 D21 -3.12181 0.00008 0.00003 -0.01036 -0.01034 -3.13215 D22 0.00968 -0.00009 0.00003 -0.01040 -0.01038 -0.00070 D23 -1.25590 -0.00016 0.00005 0.00313 0.00318 -1.25272 D24 1.89912 -0.00009 0.00007 0.00268 0.00275 1.90186 D25 -0.01052 0.00029 -0.00004 0.00906 0.00902 -0.00150 D26 -3.13869 0.00036 -0.00002 0.00861 0.00859 -3.13010 D27 3.13131 -0.00004 -0.00003 0.00582 0.00580 3.13711 D28 0.00314 0.00003 -0.00001 0.00538 0.00537 0.00851 D29 1.12170 -0.00025 -0.00004 -0.00313 -0.00316 1.11853 D30 1.52543 0.00086 -0.00001 -0.00324 -0.00325 1.52218 D31 0.01912 -0.00041 0.00006 -0.01127 -0.01122 0.00791 D32 3.11061 0.00024 0.00000 0.00193 0.00194 3.11255 D33 -2.03410 -0.00032 -0.00005 -0.00269 -0.00274 -2.03684 D34 -1.63037 0.00080 -0.00003 -0.00280 -0.00283 -1.63319 D35 -3.13667 -0.00047 0.00004 -0.01083 -0.01080 3.13572 D36 -0.04518 0.00018 -0.00002 0.00237 0.00236 -0.04282 D37 3.13165 -0.00005 -0.00001 -0.00010 -0.00011 3.13154 D38 -0.01741 -0.00001 -0.00001 0.00047 0.00046 -0.01694 D39 0.00445 0.00003 0.00001 -0.00053 -0.00052 0.00393 D40 3.13858 0.00006 0.00000 0.00005 0.00005 3.13863 D41 -1.74114 -0.00118 -0.00001 -0.00464 -0.00466 -1.74580 D42 1.38107 -0.00074 -0.00003 0.00315 0.00310 1.38417 D43 0.00084 0.00020 -0.00003 0.00154 0.00152 0.00236 D44 3.12306 0.00064 -0.00005 0.00933 0.00928 3.13234 D45 -3.09360 -0.00035 0.00003 -0.01097 -0.01093 -3.10453 D46 0.02861 0.00009 0.00001 -0.00319 -0.00317 0.02544 D47 -1.27112 0.00054 0.00003 0.01486 0.01489 -1.25623 D48 1.86072 0.00050 0.00003 0.01392 0.01396 1.87468 D49 -1.38300 0.00044 0.00000 0.01348 0.01349 -1.36951 D50 1.74884 0.00040 0.00000 0.01255 0.01255 1.76140 D51 3.13752 -0.00012 -0.00002 0.00796 0.00794 -3.13773 D52 -0.01383 -0.00016 -0.00002 0.00702 0.00701 -0.00682 D53 -0.05513 0.00052 -0.00008 0.02153 0.02143 -0.03370 D54 3.07671 0.00048 -0.00008 0.02059 0.02050 3.09721 D55 -1.53368 -0.00010 -0.00012 0.01179 0.01166 -1.52203 D56 1.61804 0.00008 -0.00012 0.01187 0.01174 1.62978 D57 -0.03006 0.00016 -0.00003 0.01112 0.01109 -0.01897 D58 3.12166 0.00034 -0.00003 0.01120 0.01117 3.13284 D59 3.13145 -0.00029 -0.00001 0.00314 0.00312 3.13457 D60 -0.00002 -0.00011 -0.00001 0.00322 0.00321 0.00319 Item Value Threshold Converged? Maximum Force 0.006859 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.036914 0.001800 NO RMS Displacement 0.009169 0.001200 NO Predicted change in Energy=-1.843609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.101254 0.131068 -0.430195 2 8 0 1.742175 1.541283 -0.614947 3 8 0 1.649937 -0.836211 -1.435205 4 6 0 -0.673285 -2.089594 0.710661 5 6 0 -1.532269 -1.512069 -0.159772 6 6 0 -1.821079 -0.079737 -0.148597 7 6 0 -1.119700 0.750396 0.884695 8 6 0 -0.202852 0.051670 1.780230 9 6 0 0.018655 -1.285588 1.694201 10 1 0 -0.483950 -3.157860 0.669589 11 1 0 -2.043789 -2.114516 -0.905827 12 1 0 0.317005 0.646617 2.526959 13 1 0 0.716082 -1.765348 2.375916 14 6 0 -2.704624 0.412260 -1.047622 15 1 0 -2.977527 1.460601 -1.096156 16 1 0 -3.175338 -0.245934 -1.771873 17 6 0 -1.251332 2.091632 1.008445 18 1 0 -0.708311 2.628582 1.780236 19 1 0 -1.880535 2.686282 0.355819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.466894 0.000000 3 O 1.466069 2.516706 0.000000 4 C 3.732420 4.557955 3.401921 0.000000 5 C 3.996938 4.500236 3.494273 1.352421 0.000000 6 C 3.938074 3.942330 3.778301 2.468862 1.461202 7 C 3.533702 3.326374 3.945902 2.880124 2.525840 8 C 3.193930 3.426216 3.815780 2.439323 2.824223 9 C 3.295026 4.036570 3.557556 1.446567 2.427730 10 H 4.325489 5.356082 3.791264 1.085692 2.120245 11 H 4.738170 5.270959 3.944352 2.119419 1.086828 12 H 3.492004 3.564143 4.435564 3.430227 3.911299 13 H 3.659146 4.575144 4.032371 2.192840 3.398373 14 C 4.853529 4.608245 4.546548 3.671126 2.421928 15 H 5.291991 4.744856 5.177230 4.601956 3.435455 16 H 5.457531 5.358597 4.872889 3.977729 2.627098 17 C 4.141657 3.449546 4.791768 4.231484 3.798725 18 H 4.360876 3.594997 5.282535 4.838016 4.646238 19 H 4.795996 3.921408 5.299052 4.938862 4.244205 6 7 8 9 10 6 C 0.000000 7 C 1.499582 0.000000 8 C 2.521171 1.459730 0.000000 9 C 2.869600 2.469086 1.358207 0.000000 10 H 3.454299 3.965465 3.407877 2.192679 0.000000 11 H 2.182504 3.502518 3.911050 3.420664 2.450224 12 H 3.501084 2.184472 1.087114 2.125068 4.308758 13 H 3.956214 3.452940 2.121517 1.086879 2.508130 14 C 1.353129 2.521937 3.792840 4.220963 4.541581 15 H 2.146597 2.807077 4.237629 4.929985 5.537685 16 H 2.120534 3.503666 4.641301 4.826608 4.656567 17 C 2.525510 1.353350 2.420001 3.672703 5.316094 18 H 3.506229 2.121042 2.626017 3.982036 5.896336 19 H 2.812265 2.146214 3.432892 4.601515 6.016884 11 12 13 14 15 11 H 0.000000 12 H 4.998122 0.000000 13 H 4.302167 2.449419 0.000000 14 C 2.615608 4.686447 5.306958 0.000000 15 H 3.699940 4.964218 6.008724 1.084366 0.000000 16 H 2.349902 5.610085 5.886927 1.085970 1.846073 17 C 4.688721 2.617944 4.540593 3.026509 2.794153 18 H 5.612078 2.353094 4.657289 4.110247 3.845406 19 H 4.966494 3.701791 5.535360 2.796416 2.194064 16 17 18 19 16 H 0.000000 17 C 4.110496 0.000000 18 H 5.192932 1.085748 0.000000 19 H 3.847269 1.084170 1.845644 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 16 0 -2.226993 0.055461 0.108290 2 8 0 -1.975906 1.488061 0.299054 3 8 0 -1.930766 -0.853857 1.219483 4 6 0 0.814642 -2.048158 -0.395895 5 6 0 1.464155 -1.398065 0.596352 6 6 0 1.682632 0.046626 0.580706 7 6 0 1.152991 0.804749 -0.599750 8 6 0 0.457177 0.029790 -1.622536 9 6 0 0.285996 -1.314028 -1.524676 10 1 0 0.671019 -3.123205 -0.347187 11 1 0 1.851722 -1.948240 1.449753 12 1 0 0.061914 0.572010 -2.477861 13 1 0 -0.245614 -1.851893 -2.305315 14 6 0 2.354775 0.613582 1.609173 15 1 0 2.564201 1.676068 1.664974 16 1 0 2.709084 0.004888 2.435785 17 6 0 1.243043 2.146518 -0.751741 18 1 0 0.832547 2.628816 -1.633631 19 1 0 1.707935 2.794467 -0.017260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2433563 0.7937335 0.7031295 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 672.1894160595 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.80D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001197 0.002015 -0.001534 Ang= 0.32 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197474974 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0067 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 16 0.002206541 0.000252464 0.001587752 2 8 -0.000139695 0.002652909 0.000162225 3 8 -0.001085175 -0.002591868 -0.001655829 4 6 0.000064619 -0.000039310 -0.000339408 5 6 0.000252589 -0.000156561 0.000100202 6 6 -0.001202611 0.000439289 0.000834590 7 6 0.000076915 0.000139162 -0.000714311 8 6 0.000334747 -0.001128770 -0.000860092 9 6 -0.000089642 0.000385704 0.000869102 10 1 0.000231197 -0.000087889 0.000109321 11 1 -0.000032983 0.000232940 -0.000135242 12 1 -0.000298801 0.000254586 0.000027389 13 1 -0.000201315 -0.000272276 0.000081775 14 6 0.000714056 -0.000041242 0.000750961 15 1 -0.000133498 0.000181782 -0.000150230 16 1 -0.000105962 0.000414859 0.000002395 17 6 -0.000308023 -0.001138342 -0.000323442 18 1 0.000056489 0.000279943 -0.000505781 19 1 -0.000339448 0.000222621 0.000158622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652909 RMS 0.000784510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003067885 RMS 0.000489750 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 Update second derivatives using D2CorX and points 13 12 14 15 17 16 18 19 DE= -2.05D-04 DEPred=-1.84D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 1.1233D-01 2.7241D-01 Trust test= 1.11D+00 RLast= 9.08D-02 DXMaxT set to 1.12D-01 ITU= 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00862 0.01279 0.01619 0.02028 Eigenvalues --- 0.02365 0.02405 0.02735 0.02807 0.02836 Eigenvalues --- 0.02838 0.02840 0.03148 0.03310 0.03762 Eigenvalues --- 0.04119 0.04721 0.06539 0.07768 0.10711 Eigenvalues --- 0.14850 0.15511 0.15804 0.15977 0.16000 Eigenvalues --- 0.16002 0.16046 0.16257 0.18250 0.19205 Eigenvalues --- 0.20520 0.21299 0.28722 0.29766 0.32298 Eigenvalues --- 0.34593 0.34761 0.34831 0.34958 0.34985 Eigenvalues --- 0.35837 0.35942 0.35967 0.36119 0.48309 Eigenvalues --- 0.50997 0.53559 0.55969 0.56464 0.59749 Eigenvalues --- 1.05748 RFO step: Lambda=-1.38769216D-04 EMin= 2.72177778D-03 Quartic linear search produced a step of 0.67502. Iteration 1 RMS(Cart)= 0.01631747 RMS(Int)= 0.00011672 Iteration 2 RMS(Cart)= 0.00012146 RMS(Int)= 0.00004280 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77203 0.00228 0.00529 -0.00030 0.00499 2.77702 R2 2.77047 0.00307 0.00425 0.00048 0.00475 2.77522 R3 6.67773 0.00040 0.01789 0.01034 0.02820 6.70593 R4 6.03565 0.00008 0.02641 -0.02203 0.00443 6.04008 R5 6.28594 0.00041 0.01998 -0.00619 0.01380 6.29973 R6 6.60322 -0.00003 0.01843 0.00254 0.02095 6.62417 R7 2.55570 0.00023 -0.00010 -0.00040 -0.00052 2.55518 R8 2.73362 0.00011 0.00024 0.00384 0.00403 2.73764 R9 2.05166 0.00012 -0.00011 0.00028 0.00017 2.05183 R10 2.76127 0.00041 0.00145 -0.00062 0.00084 2.76211 R11 2.05381 -0.00002 0.00027 -0.00030 -0.00003 2.05377 R12 2.83380 -0.00126 0.00086 -0.00378 -0.00288 2.83092 R13 2.55704 -0.00051 0.00021 -0.00098 -0.00077 2.55627 R14 2.75849 0.00017 0.00220 -0.00334 -0.00112 2.75737 R15 2.55746 -0.00063 0.00031 -0.00106 -0.00075 2.55671 R16 2.56664 -0.00024 -0.00282 0.00243 -0.00042 2.56622 R17 2.05435 0.00002 -0.00003 -0.00005 -0.00008 2.05427 R18 2.05390 0.00004 0.00001 -0.00013 -0.00012 2.05379 R19 2.04916 0.00022 -0.00034 0.00077 0.00043 2.04959 R20 2.05219 -0.00021 0.00001 0.00012 0.00014 2.05232 R21 2.05177 -0.00019 -0.00001 0.00012 0.00012 2.05188 R22 2.04879 0.00022 -0.00025 0.00079 0.00054 2.04933 A1 2.06302 0.00030 -0.00155 0.00579 0.00414 2.06716 A2 1.50522 -0.00007 0.00088 -0.00469 -0.00382 1.50140 A3 1.66104 -0.00044 -0.00115 -0.00832 -0.00947 1.65156 A4 1.80899 -0.00056 -0.00120 -0.01401 -0.01519 1.79380 A5 1.72920 -0.00007 -0.00067 0.01199 0.01125 1.74046 A6 2.09910 -0.00007 0.00246 -0.00208 0.00033 2.09943 A7 2.10202 0.00027 0.00104 0.00228 0.00334 2.10536 A8 2.08195 -0.00020 -0.00346 -0.00017 -0.00361 2.07834 A9 1.30684 -0.00006 0.00201 -0.01983 -0.01779 1.28905 A10 1.56399 0.00026 0.00210 0.01235 0.01435 1.57834 A11 1.86009 -0.00014 -0.00217 0.01170 0.00955 1.86965 A12 2.14029 -0.00008 -0.00042 0.00008 -0.00038 2.13992 A13 2.09906 0.00011 0.00310 -0.00065 0.00246 2.10152 A14 2.04383 -0.00003 -0.00269 0.00056 -0.00212 2.04171 A15 2.04369 0.00007 -0.00202 0.00215 0.00000 2.04369 A16 2.07190 0.00120 -0.00021 0.00074 0.00058 2.07248 A17 2.16752 -0.00126 0.00224 -0.00280 -0.00051 2.16700 A18 1.64376 0.00050 0.00279 0.01614 0.01887 1.66263 A19 1.87169 0.00016 0.00081 0.00172 0.00253 1.87422 A20 1.79607 0.00065 0.00226 0.01496 0.01721 1.81328 A21 1.42023 0.00012 0.00353 -0.00965 -0.00613 1.41410 A22 1.45984 -0.00029 0.00146 0.00278 0.00424 1.46408 A23 2.03927 0.00010 0.00126 0.00003 0.00124 2.04050 A24 2.17261 -0.00107 0.00060 -0.00196 -0.00145 2.17116 A25 2.07074 0.00098 -0.00153 0.00223 0.00064 2.07138 A26 1.43335 0.00030 0.00487 -0.00026 0.00460 1.43796 A27 1.68786 -0.00012 0.00256 -0.00445 -0.00186 1.68601 A28 2.13514 0.00023 0.00054 0.00024 0.00070 2.13584 A29 2.04856 -0.00027 -0.00075 -0.00960 -0.01034 2.03822 A30 2.09943 0.00004 0.00029 0.00945 0.00970 2.10913 A31 2.10864 -0.00025 -0.00153 -0.00018 -0.00176 2.10688 A32 2.08066 -0.00013 -0.00206 -0.00189 -0.00393 2.07673 A33 2.09384 0.00037 0.00359 0.00206 0.00568 2.09952 A34 2.14789 -0.00003 0.00107 0.00068 0.00175 2.14963 A35 2.10105 0.00040 0.00091 0.00223 0.00313 2.10419 A36 2.03422 -0.00037 -0.00197 -0.00291 -0.00488 2.02934 A37 2.10188 0.00040 0.00142 0.00250 0.00392 2.10580 A38 2.14716 -0.00002 0.00097 0.00053 0.00150 2.14866 A39 2.03409 -0.00038 -0.00240 -0.00304 -0.00544 2.02865 D1 -1.49539 0.00049 -0.00090 0.02132 0.02045 -1.47494 D2 -0.27605 0.00017 0.00000 0.00984 0.00980 -0.26625 D3 0.12912 0.00018 -0.00097 0.00972 0.00871 0.13783 D4 -0.10174 -0.00028 0.00090 -0.00905 -0.00804 -0.10978 D5 -2.33751 0.00062 -0.00128 -0.01476 -0.01606 -2.35357 D6 2.94551 0.00026 0.00013 -0.00820 -0.00802 2.93749 D7 -1.24743 0.00033 0.00042 0.00176 0.00221 -1.24523 D8 0.88381 -0.00001 0.00158 -0.01226 -0.01065 0.87316 D9 2.97405 0.00007 0.00187 -0.00231 -0.00042 2.97363 D10 -1.23533 -0.00026 0.00320 -0.01947 -0.01634 -1.25168 D11 0.93034 -0.00041 0.00167 -0.01968 -0.01823 0.91211 D12 2.99420 -0.00038 -0.00079 -0.01318 -0.01396 2.98024 D13 1.37350 0.00035 0.00639 0.00218 0.00852 1.38202 D14 -0.01488 0.00004 0.00218 0.00066 0.00287 -0.01201 D15 3.12979 0.00014 0.00442 0.00520 0.00963 3.13942 D16 -1.75184 0.00018 0.00413 -0.00024 0.00383 -1.74800 D17 -3.14021 -0.00013 -0.00007 -0.00176 -0.00182 3.14115 D18 0.00445 -0.00003 0.00217 0.00278 0.00494 0.00939 D19 0.02551 -0.00021 -0.00926 -0.01060 -0.01986 0.00564 D20 -3.12622 -0.00029 -0.00928 -0.01153 -0.02083 3.13613 D21 -3.13215 -0.00003 -0.00698 -0.00818 -0.01518 3.13585 D22 -0.00070 -0.00011 -0.00701 -0.00911 -0.01615 -0.01685 D23 -1.25272 0.00007 0.00214 0.02745 0.02962 -1.22310 D24 1.90186 0.00001 0.00185 0.02001 0.02186 1.92372 D25 -0.00150 0.00019 0.00609 0.01185 0.01792 0.01642 D26 -3.13010 0.00013 0.00580 0.00440 0.01016 -3.11994 D27 3.13711 0.00009 0.00392 0.00745 0.01139 -3.13469 D28 0.00851 0.00003 0.00363 0.00000 0.00363 0.01214 D29 1.11853 -0.00012 -0.00214 -0.01903 -0.02124 1.09730 D30 1.52218 0.00022 -0.00219 -0.01821 -0.02042 1.50176 D31 0.00791 -0.00025 -0.00757 -0.01461 -0.02219 -0.01429 D32 3.11255 0.00006 0.00131 -0.00490 -0.00362 3.10894 D33 -2.03684 -0.00004 -0.00185 -0.01110 -0.01300 -2.04984 D34 -1.63319 0.00030 -0.00191 -0.01028 -0.01219 -1.64538 D35 3.13572 -0.00017 -0.00729 -0.00668 -0.01396 3.12176 D36 -0.04282 0.00014 0.00160 0.00302 0.00461 -0.03820 D37 3.13154 0.00006 -0.00007 0.00476 0.00470 3.13624 D38 -0.01694 0.00005 0.00031 0.00412 0.00444 -0.01251 D39 0.00393 -0.00001 -0.00035 -0.00330 -0.00366 0.00027 D40 3.13863 -0.00003 0.00004 -0.00394 -0.00391 3.13472 D41 -1.74580 -0.00068 -0.00314 -0.00639 -0.00954 -1.75535 D42 1.38417 -0.00037 0.00209 0.00223 0.00425 1.38843 D43 0.00236 0.00011 0.00102 0.00570 0.00672 0.00908 D44 3.13234 0.00041 0.00626 0.01432 0.02052 -3.13033 D45 -3.10453 -0.00014 -0.00738 -0.00333 -0.01071 -3.11524 D46 0.02544 0.00016 -0.00214 0.00530 0.00309 0.02854 D47 -1.25623 0.00012 0.01005 0.02407 0.03412 -1.22211 D48 1.87468 0.00008 0.00942 0.02233 0.03175 1.90643 D49 -1.36951 0.00048 0.00910 0.02224 0.03133 -1.33818 D50 1.76140 0.00044 0.00847 0.02050 0.02896 1.79036 D51 -3.13773 -0.00009 0.00536 0.00225 0.00764 -3.13009 D52 -0.00682 -0.00013 0.00473 0.00051 0.00527 -0.00155 D53 -0.03370 0.00020 0.01447 0.01208 0.02653 -0.00717 D54 3.09721 0.00017 0.01384 0.01033 0.02416 3.12137 D55 -1.52203 -0.00015 0.00787 -0.00806 -0.00020 -1.52222 D56 1.62978 -0.00007 0.00793 -0.00710 0.00084 1.63062 D57 -0.01897 0.00012 0.00748 0.00701 0.01450 -0.00447 D58 3.13284 0.00021 0.00754 0.00797 0.01553 -3.13482 D59 3.13457 -0.00019 0.00211 -0.00173 0.00028 3.13485 D60 0.00319 -0.00010 0.00217 -0.00077 0.00132 0.00451 Item Value Threshold Converged? Maximum Force 0.003068 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.059037 0.001800 NO RMS Displacement 0.016326 0.001200 NO Predicted change in Energy=-1.099758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.132495 0.130579 -0.414601 2 8 0 1.765041 1.540303 -0.607446 3 8 0 1.680056 -0.852253 -1.407613 4 6 0 -0.669028 -2.088014 0.698306 5 6 0 -1.531970 -1.510617 -0.167858 6 6 0 -1.829361 -0.079694 -0.147307 7 6 0 -1.115027 0.751053 0.874339 8 6 0 -0.199163 0.052723 1.770227 9 6 0 0.017136 -1.285537 1.690243 10 1 0 -0.472090 -3.154884 0.654446 11 1 0 -2.046249 -2.110458 -0.914091 12 1 0 0.309863 0.655876 2.517770 13 1 0 0.702331 -1.772282 2.379269 14 6 0 -2.725034 0.411389 -1.034135 15 1 0 -3.002444 1.458950 -1.078902 16 1 0 -3.204637 -0.244152 -1.755060 17 6 0 -1.250741 2.091286 1.000195 18 1 0 -0.694232 2.635394 1.757313 19 1 0 -1.896430 2.683874 0.361465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469535 0.000000 3 O 1.468582 2.524245 0.000000 4 C 3.742893 4.560084 3.388243 0.000000 5 C 4.022774 4.513495 3.505359 1.352145 0.000000 6 C 3.976426 3.969363 3.808047 2.468762 1.461645 7 C 3.548627 3.333676 3.948466 2.879272 2.524910 8 C 3.196274 3.424080 3.801199 2.439784 2.824284 9 C 3.303104 4.039792 3.542563 1.448699 2.429594 10 H 4.326776 5.351813 3.766420 1.085781 2.122061 11 H 4.767980 5.286589 3.963835 2.120629 1.086810 12 H 3.492381 3.559035 4.422728 3.434765 3.911348 13 H 3.670417 4.585089 4.017819 2.192248 3.398297 14 C 4.904922 4.649439 4.597944 3.670903 2.422384 15 H 5.345415 4.791430 5.232161 4.602635 3.436659 16 H 5.515635 5.403610 4.934646 3.980973 2.630772 17 C 4.158402 3.461652 4.801202 4.230376 3.796992 18 H 4.356799 3.583202 5.274247 4.840735 4.647311 19 H 4.832580 3.956376 5.331518 4.938714 4.243438 6 7 8 9 10 6 C 0.000000 7 C 1.498056 0.000000 8 C 2.520320 1.459139 0.000000 9 C 2.870574 2.468844 1.357985 0.000000 10 H 3.455689 3.964602 3.407081 2.192413 0.000000 11 H 2.181514 3.500558 3.911093 3.423537 2.455425 12 H 3.495708 2.177208 1.087070 2.130628 4.313389 13 H 3.957007 3.454682 2.124681 1.086816 2.503171 14 C 1.352722 2.519874 3.791189 4.221527 4.543717 15 H 2.147421 2.806886 4.237144 4.931352 5.540275 16 H 2.122099 3.502948 4.642054 4.830571 4.663142 17 C 2.522839 1.352954 2.419609 3.672413 5.314898 18 H 3.505395 2.123076 2.629724 3.985504 5.898558 19 H 2.810810 2.146957 3.433406 4.602565 6.017115 11 12 13 14 15 11 H 0.000000 12 H 4.998154 0.000000 13 H 4.302938 2.463568 0.000000 14 C 2.614359 4.678291 5.307219 0.000000 15 H 3.698938 4.955033 6.010421 1.084594 0.000000 16 H 2.352061 5.605252 5.890014 1.086042 1.843537 17 C 4.685294 2.607474 4.543512 3.022266 2.791229 18 H 5.611369 2.346271 4.665279 4.106402 3.841352 19 H 4.963377 3.691904 5.539171 2.792574 2.190516 16 17 18 19 16 H 0.000000 17 C 4.106509 0.000000 18 H 5.189479 1.085810 0.000000 19 H 3.842450 1.084458 1.842830 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 16 0 -2.245504 0.064666 0.116092 2 8 0 -1.978727 1.494934 0.322722 3 8 0 -1.937991 -0.868918 1.207233 4 6 0 0.801869 -2.046003 -0.401441 5 6 0 1.469632 -1.405400 0.584468 6 6 0 1.705060 0.037066 0.568018 7 6 0 1.151753 0.805517 -0.592803 8 6 0 0.442446 0.040849 -1.613221 9 6 0 0.272096 -1.303651 -1.527044 10 1 0 0.645566 -3.119542 -0.356688 11 1 0 1.866128 -1.960107 1.430782 12 1 0 0.051208 0.599079 -2.459999 13 1 0 -0.256698 -1.840574 -2.310154 14 6 0 2.404923 0.593592 1.583069 15 1 0 2.625179 1.654033 1.640502 16 1 0 2.774252 -0.019056 2.400226 17 6 0 1.251080 2.146926 -0.738546 18 1 0 0.817398 2.643677 -1.601182 19 1 0 1.745622 2.786320 -0.015598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2502677 0.7873256 0.6953362 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 671.1856477911 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003459 -0.003206 0.001878 Ang= -0.58 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197594034 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0067 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 16 0.000610971 0.000849714 0.000115611 2 8 0.000406428 -0.000446736 0.000006440 3 8 -0.000278860 -0.000131575 -0.000043352 4 6 0.000624574 0.000497563 0.000940338 5 6 -0.000355218 0.000127222 0.000226407 6 6 -0.000586162 -0.000042096 -0.000009332 7 6 -0.001027310 0.000051334 -0.000151835 8 6 0.000337298 -0.000400806 -0.000545518 9 6 -0.000437063 -0.000162889 -0.000344875 10 1 -0.000058561 -0.000047720 -0.000090015 11 1 0.000224944 0.000035077 -0.000177902 12 1 0.000402323 -0.000684844 0.000378101 13 1 0.000140531 0.000211885 0.000077623 14 6 0.000059843 0.000258743 0.000102767 15 1 0.000057639 0.000118670 0.000138409 16 1 0.000104133 0.000084691 0.000150967 17 6 -0.000121496 -0.000035200 -0.000537383 18 1 -0.000086849 -0.000192780 -0.000054411 19 1 -0.000017166 -0.000090255 -0.000182040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027310 RMS 0.000353311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992593 RMS 0.000262046 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 17 16 18 19 20 DE= -1.19D-04 DEPred=-1.10D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.8892D-01 3.9770D-01 Trust test= 1.08D+00 RLast= 1.33D-01 DXMaxT set to 1.89D-01 ITU= 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00686 0.01270 0.01704 0.02021 Eigenvalues --- 0.02362 0.02417 0.02729 0.02812 0.02836 Eigenvalues --- 0.02838 0.02840 0.03122 0.03294 0.03761 Eigenvalues --- 0.04128 0.04785 0.06516 0.08432 0.10723 Eigenvalues --- 0.14807 0.15428 0.15824 0.15977 0.16001 Eigenvalues --- 0.16002 0.16050 0.16266 0.18568 0.19220 Eigenvalues --- 0.20601 0.21353 0.28460 0.30283 0.32388 Eigenvalues --- 0.34618 0.34772 0.34843 0.34958 0.34993 Eigenvalues --- 0.35831 0.35943 0.35967 0.36135 0.46615 Eigenvalues --- 0.51795 0.53028 0.56328 0.56653 0.63288 Eigenvalues --- 1.06343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.55111842D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11066 -0.11066 Iteration 1 RMS(Cart)= 0.00773897 RMS(Int)= 0.00002514 Iteration 2 RMS(Cart)= 0.00002302 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77702 -0.00056 0.00055 0.00027 0.00082 2.77784 R2 2.77522 0.00025 0.00053 0.00006 0.00059 2.77581 R3 6.70593 0.00027 0.00312 0.01586 0.01897 6.72490 R4 6.04008 -0.00007 0.00049 -0.00384 -0.00333 6.03675 R5 6.29973 0.00034 0.00153 0.00481 0.00633 6.30607 R6 6.62417 0.00006 0.00232 0.01410 0.01642 6.64059 R7 2.55518 0.00046 -0.00006 0.00018 0.00012 2.55531 R8 2.73764 -0.00077 0.00045 -0.00168 -0.00124 2.73640 R9 2.05183 0.00004 0.00002 0.00004 0.00006 2.05189 R10 2.76211 -0.00001 0.00009 0.00040 0.00049 2.76260 R11 2.05377 0.00000 0.00000 0.00004 0.00004 2.05381 R12 2.83092 -0.00078 -0.00032 -0.00030 -0.00060 2.83031 R13 2.55627 -0.00024 -0.00009 -0.00033 -0.00041 2.55586 R14 2.75737 0.00074 -0.00012 0.00204 0.00193 2.75930 R15 2.55671 -0.00036 -0.00008 -0.00043 -0.00052 2.55619 R16 2.56622 -0.00060 -0.00005 -0.00153 -0.00159 2.56463 R17 2.05427 0.00007 -0.00001 0.00016 0.00015 2.05441 R18 2.05379 0.00004 -0.00001 0.00005 0.00004 2.05382 R19 2.04959 0.00009 0.00005 0.00000 0.00004 2.04963 R20 2.05232 -0.00020 0.00002 -0.00027 -0.00026 2.05206 R21 2.05188 -0.00018 0.00001 -0.00025 -0.00023 2.05165 R22 2.04933 0.00007 0.00006 -0.00004 0.00002 2.04935 A1 2.06716 0.00002 0.00046 -0.00185 -0.00143 2.06574 A2 1.50140 0.00011 -0.00042 -0.00294 -0.00338 1.49802 A3 1.65156 -0.00037 -0.00105 -0.00388 -0.00492 1.64664 A4 1.79380 -0.00037 -0.00168 -0.00501 -0.00670 1.78710 A5 1.74046 0.00017 0.00125 0.00374 0.00497 1.74543 A6 2.09943 0.00010 0.00004 0.00093 0.00097 2.10040 A7 2.10536 -0.00016 0.00037 -0.00051 -0.00015 2.10521 A8 2.07834 0.00006 -0.00040 -0.00043 -0.00083 2.07751 A9 1.28905 -0.00007 -0.00197 -0.00689 -0.00885 1.28020 A10 1.57834 0.00002 0.00159 0.00365 0.00521 1.58355 A11 1.86965 -0.00006 0.00106 0.00199 0.00305 1.87270 A12 2.13992 0.00004 -0.00004 0.00012 0.00007 2.13999 A13 2.10152 0.00000 0.00027 0.00081 0.00108 2.10260 A14 2.04171 -0.00004 -0.00023 -0.00092 -0.00114 2.04057 A15 2.04369 -0.00021 0.00000 -0.00108 -0.00110 2.04259 A16 2.07248 0.00099 0.00006 0.00181 0.00188 2.07436 A17 2.16700 -0.00078 -0.00006 -0.00073 -0.00078 2.16623 A18 1.66263 0.00032 0.00209 0.00611 0.00819 1.67082 A19 1.87422 -0.00004 0.00028 -0.00012 0.00017 1.87439 A20 1.81328 0.00029 0.00190 0.00478 0.00668 1.81996 A21 1.41410 -0.00018 -0.00068 -0.00600 -0.00667 1.40743 A22 1.46408 -0.00002 0.00047 0.00099 0.00147 1.46555 A23 2.04050 0.00008 0.00014 0.00028 0.00043 2.04093 A24 2.17116 -0.00072 -0.00016 -0.00178 -0.00195 2.16921 A25 2.07138 0.00064 0.00007 0.00149 0.00155 2.07293 A26 1.43796 0.00023 0.00051 0.00055 0.00106 1.43902 A27 1.68601 -0.00023 -0.00021 -0.00472 -0.00494 1.68106 A28 2.13584 0.00006 0.00008 0.00008 0.00014 2.13598 A29 2.03822 0.00044 -0.00114 0.00436 0.00322 2.04144 A30 2.10913 -0.00050 0.00107 -0.00445 -0.00339 2.10574 A31 2.10688 -0.00007 -0.00020 -0.00036 -0.00056 2.10632 A32 2.07673 0.00029 -0.00043 0.00051 0.00008 2.07680 A33 2.09952 -0.00022 0.00063 -0.00014 0.00049 2.10002 A34 2.14963 -0.00019 0.00019 -0.00026 -0.00006 2.14957 A35 2.10419 0.00005 0.00035 0.00050 0.00084 2.10503 A36 2.02934 0.00014 -0.00054 -0.00023 -0.00077 2.02857 A37 2.10580 -0.00004 0.00043 0.00031 0.00075 2.10655 A38 2.14866 -0.00016 0.00017 -0.00024 -0.00007 2.14859 A39 2.02865 0.00019 -0.00060 -0.00008 -0.00068 2.02797 D1 -1.47494 0.00016 0.00226 0.00803 0.01029 -1.46465 D2 -0.26625 0.00001 0.00108 0.00215 0.00322 -0.26303 D3 0.13783 0.00009 0.00096 0.00139 0.00233 0.14016 D4 -0.10978 -0.00010 -0.00089 -0.00131 -0.00217 -0.11196 D5 -2.35357 0.00056 -0.00178 -0.00219 -0.00398 -2.35755 D6 2.93749 0.00007 -0.00089 -0.00489 -0.00575 2.93174 D7 -1.24523 -0.00040 0.00024 -0.00894 -0.00868 -1.25391 D8 0.87316 0.00004 -0.00118 -0.00213 -0.00330 0.86986 D9 2.97363 -0.00044 -0.00005 -0.00619 -0.00623 2.96739 D10 -1.25168 0.00007 -0.00181 -0.00325 -0.00508 -1.25676 D11 0.91211 0.00012 -0.00202 -0.00309 -0.00517 0.90694 D12 2.98024 0.00007 -0.00154 -0.00242 -0.00397 2.97627 D13 1.38202 -0.00002 0.00094 -0.00092 0.00001 1.38203 D14 -0.01201 0.00001 0.00032 -0.00061 -0.00029 -0.01230 D15 3.13942 -0.00013 0.00107 -0.00247 -0.00141 3.13801 D16 -1.74800 0.00000 0.00042 0.00045 0.00086 -1.74714 D17 3.14115 0.00003 -0.00020 0.00075 0.00056 -3.14147 D18 0.00939 -0.00010 0.00055 -0.00111 -0.00056 0.00883 D19 0.00564 -0.00002 -0.00220 -0.00263 -0.00483 0.00081 D20 3.13613 -0.00002 -0.00231 -0.00140 -0.00371 3.13242 D21 3.13585 -0.00004 -0.00168 -0.00398 -0.00566 3.13018 D22 -0.01685 -0.00004 -0.00179 -0.00275 -0.00454 -0.02140 D23 -1.22310 0.00008 0.00328 0.00840 0.01168 -1.21142 D24 1.92372 0.00005 0.00242 0.00843 0.01085 1.93457 D25 0.01642 0.00001 0.00198 0.00252 0.00450 0.02092 D26 -3.11994 -0.00003 0.00112 0.00255 0.00367 -3.11627 D27 -3.13469 0.00014 0.00126 0.00433 0.00560 -3.12909 D28 0.01214 0.00011 0.00040 0.00436 0.00476 0.01690 D29 1.09730 0.00001 -0.00235 -0.00573 -0.00809 1.08921 D30 1.50176 -0.00007 -0.00226 -0.00581 -0.00807 1.49368 D31 -0.01429 -0.00003 -0.00246 -0.00138 -0.00384 -0.01813 D32 3.10894 -0.00009 -0.00040 -0.00174 -0.00215 3.10679 D33 -2.04984 0.00005 -0.00144 -0.00575 -0.00720 -2.05704 D34 -1.64538 -0.00003 -0.00135 -0.00583 -0.00718 -1.65256 D35 3.12176 0.00002 -0.00155 -0.00141 -0.00295 3.11881 D36 -0.03820 -0.00004 0.00051 -0.00177 -0.00126 -0.03946 D37 3.13624 0.00000 0.00052 -0.00117 -0.00065 3.13558 D38 -0.01251 0.00003 0.00049 0.00022 0.00071 -0.01179 D39 0.00027 -0.00005 -0.00040 -0.00114 -0.00155 -0.00127 D40 3.13472 -0.00002 -0.00043 0.00025 -0.00018 3.13453 D41 -1.75535 -0.00021 -0.00106 -0.00413 -0.00519 -1.76054 D42 1.38843 -0.00015 0.00047 0.00019 0.00066 1.38909 D43 0.00908 0.00002 0.00074 -0.00170 -0.00096 0.00812 D44 -3.13033 0.00009 0.00227 0.00262 0.00490 -3.12543 D45 -3.11524 0.00010 -0.00118 -0.00133 -0.00251 -3.11775 D46 0.02854 0.00016 0.00034 0.00300 0.00334 0.03188 D47 -1.22211 -0.00009 0.00378 0.00807 0.01184 -1.21027 D48 1.90643 -0.00011 0.00351 0.00745 0.01096 1.91739 D49 -1.33818 0.00023 0.00347 0.00738 0.01085 -1.32733 D50 1.79036 0.00021 0.00321 0.00677 0.00997 1.80033 D51 -3.13009 -0.00008 0.00085 0.00099 0.00185 -3.12825 D52 -0.00155 -0.00010 0.00058 0.00038 0.00097 -0.00059 D53 -0.00717 -0.00015 0.00294 0.00062 0.00355 -0.00362 D54 3.12137 -0.00017 0.00267 0.00000 0.00267 3.12404 D55 -1.52222 -0.00014 -0.00002 -0.00545 -0.00548 -1.52770 D56 1.63062 -0.00015 0.00009 -0.00670 -0.00661 1.62401 D57 -0.00447 0.00000 0.00160 0.00378 0.00538 0.00091 D58 -3.13482 0.00000 0.00172 0.00253 0.00425 -3.13056 D59 3.13485 -0.00006 0.00003 -0.00071 -0.00068 3.13418 D60 0.00451 -0.00007 0.00015 -0.00195 -0.00181 0.00270 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.029858 0.001800 NO RMS Displacement 0.007746 0.001200 NO Predicted change in Energy=-2.326465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.148295 0.129366 -0.403709 2 8 0 1.774505 1.537276 -0.600895 3 8 0 1.695422 -0.857823 -1.392656 4 6 0 -0.668497 -2.086291 0.694629 5 6 0 -1.533848 -1.509847 -0.169867 6 6 0 -1.834487 -0.079363 -0.147486 7 6 0 -1.115676 0.751424 0.870513 8 6 0 -0.196425 0.053039 1.764551 9 6 0 0.017761 -1.284815 1.686348 10 1 0 -0.468967 -3.152634 0.648921 11 1 0 -2.047517 -2.108908 -0.917177 12 1 0 0.313886 0.653157 2.513773 13 1 0 0.702072 -1.772177 2.375849 14 6 0 -2.735095 0.412139 -1.028735 15 1 0 -3.014244 1.459410 -1.069901 16 1 0 -3.218605 -0.242049 -1.748071 17 6 0 -1.252670 2.091396 0.994811 18 1 0 -0.692728 2.638341 1.747161 19 1 0 -1.902663 2.681894 0.358497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469970 0.000000 3 O 1.468895 2.523815 0.000000 4 C 3.748307 4.558166 3.384377 0.000000 5 C 4.037310 4.518400 3.514048 1.352210 0.000000 6 C 3.996470 3.980443 3.823180 2.469099 1.461906 7 C 3.558666 3.337028 3.951441 2.878112 2.524005 8 C 3.194509 3.418019 3.791663 2.438097 2.823700 9 C 3.302639 4.035075 3.532299 1.448041 2.429746 10 H 4.327773 5.347005 3.757496 1.085813 2.122059 11 H 4.783133 5.291743 3.975033 2.121350 1.086832 12 H 3.485845 3.551933 4.410430 3.432046 3.910835 13 H 3.665156 4.578602 4.003051 2.191718 3.398356 14 C 4.931340 4.667491 4.623280 3.671915 2.423774 15 H 5.372582 4.812292 5.258774 4.603052 3.437750 16 H 5.545167 5.423390 4.965195 3.983850 2.633714 17 C 4.167971 3.466571 4.805116 4.229000 3.795324 18 H 4.358050 3.579518 5.271136 4.840512 4.646498 19 H 4.848362 3.968898 5.342504 4.936774 4.240977 6 7 8 9 10 6 C 0.000000 7 C 1.497737 0.000000 8 C 2.521241 1.460160 0.000000 9 C 2.871739 2.469117 1.357146 0.000000 10 H 3.455995 3.963459 3.405180 2.191326 0.000000 11 H 2.181023 3.499380 3.910527 3.423865 2.456389 12 H 3.497769 2.180278 1.087149 2.127923 4.309824 13 H 3.958152 3.455258 2.124240 1.086836 2.501854 14 C 1.352505 2.518883 3.791601 4.222505 4.545049 15 H 2.147208 2.805532 4.236992 4.931606 5.541095 16 H 2.122293 3.502325 4.643185 4.832874 4.666647 17 C 2.521021 1.352680 2.421374 3.673013 5.313538 18 H 3.504171 2.123171 2.632566 3.987436 5.898440 19 H 2.808061 2.146677 3.434984 4.602825 6.015110 11 12 13 14 15 11 H 0.000000 12 H 4.997664 0.000000 13 H 4.303214 2.460073 0.000000 14 C 2.615509 4.680143 5.308158 0.000000 15 H 3.700105 4.956735 6.010603 1.084618 0.000000 16 H 2.355206 5.607424 5.892344 1.085905 1.842998 17 C 4.682951 2.613403 4.544830 3.018646 2.786680 18 H 5.609859 2.354128 4.668338 4.102784 3.836034 19 H 4.959850 3.697848 5.540136 2.787318 2.184125 16 17 18 19 16 H 0.000000 17 C 4.102837 0.000000 18 H 5.185880 1.085686 0.000000 19 H 3.836506 1.084469 1.842343 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 16 0 -2.254835 0.070544 0.120291 2 8 0 -1.976450 1.498190 0.332751 3 8 0 -1.942102 -0.870129 1.204259 4 6 0 0.794528 -2.045410 -0.403092 5 6 0 1.473429 -1.409388 0.578255 6 6 0 1.717051 0.031976 0.561207 7 6 0 1.153800 0.803931 -0.592071 8 6 0 0.431768 0.042988 -1.607799 9 6 0 0.259898 -1.300616 -1.523929 10 1 0 0.632072 -3.118035 -0.357574 11 1 0 1.872701 -1.965895 1.422105 12 1 0 0.036090 0.600652 -2.452988 13 1 0 -0.274716 -1.835200 -2.304712 14 6 0 2.431070 0.585155 1.567903 15 1 0 2.657547 1.644470 1.622258 16 1 0 2.807683 -0.028456 2.380821 17 6 0 1.257625 2.145058 -0.734693 18 1 0 0.815736 2.647340 -1.589773 19 1 0 1.763654 2.779770 -0.015562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2548288 0.7841950 0.6916454 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 670.8369267145 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000898 -0.001953 0.001367 Ang= -0.29 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197628000 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0067 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 16 -0.000070288 0.001117970 -0.000366036 2 8 0.000688820 -0.000812928 0.000188692 3 8 0.000002532 -0.000032799 0.000206965 4 6 0.000438310 0.000012223 0.000557329 5 6 -0.000492180 0.000394253 -0.000000225 6 6 -0.000196303 -0.000358622 0.000214195 7 6 -0.000657164 -0.000071069 0.000182220 8 6 -0.000085221 0.000455510 -0.000251241 9 6 -0.000262986 -0.000602088 -0.000449793 10 1 -0.000151867 -0.000065693 -0.000124685 11 1 0.000236068 -0.000101231 -0.000069382 12 1 0.000226083 -0.000294738 0.000131279 13 1 0.000175488 0.000239591 0.000036702 14 6 -0.000118433 0.000210306 -0.000017926 15 1 0.000092743 0.000089601 0.000139950 16 1 0.000116669 -0.000048602 0.000095466 17 6 0.000097761 0.000193008 -0.000354819 18 1 -0.000068227 -0.000209003 0.000091571 19 1 0.000028193 -0.000115688 -0.000210265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117970 RMS 0.000320782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000960645 RMS 0.000172557 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 17 16 18 19 20 21 DE= -3.40D-05 DEPred=-2.33D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-02 DXNew= 3.1773D-01 1.6167D-01 Trust test= 1.46D+00 RLast= 5.39D-02 DXMaxT set to 1.89D-01 ITU= 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00268 0.00425 0.01279 0.01720 0.01988 Eigenvalues --- 0.02379 0.02418 0.02630 0.02781 0.02836 Eigenvalues --- 0.02839 0.02842 0.02989 0.03266 0.03739 Eigenvalues --- 0.04237 0.04696 0.06514 0.08024 0.10934 Eigenvalues --- 0.14855 0.15098 0.15856 0.15960 0.16000 Eigenvalues --- 0.16002 0.16031 0.16180 0.17989 0.19210 Eigenvalues --- 0.20697 0.21986 0.28011 0.30653 0.32251 Eigenvalues --- 0.34547 0.34753 0.34821 0.34958 0.35000 Eigenvalues --- 0.35834 0.35942 0.35967 0.36092 0.45649 Eigenvalues --- 0.52308 0.53140 0.56435 0.57585 0.65391 Eigenvalues --- 1.06560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-9.62846113D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81715 -0.73420 -0.08296 Iteration 1 RMS(Cart)= 0.01147067 RMS(Int)= 0.00003964 Iteration 2 RMS(Cart)= 0.00004820 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77784 -0.00096 0.00109 -0.00067 0.00041 2.77825 R2 2.77581 -0.00001 0.00088 0.00069 0.00158 2.77739 R3 6.72490 0.00008 0.01784 0.02094 0.03877 6.76367 R4 6.03675 -0.00001 -0.00236 0.01666 0.01433 6.05108 R5 6.30607 0.00035 0.00632 0.03581 0.04213 6.34819 R6 6.64059 0.00011 0.01515 0.02194 0.03709 6.67767 R7 2.55531 0.00025 0.00006 0.00051 0.00057 2.55587 R8 2.73640 -0.00038 -0.00068 -0.00007 -0.00078 2.73562 R9 2.05189 0.00004 0.00006 0.00008 0.00015 2.05204 R10 2.76260 -0.00015 0.00047 -0.00082 -0.00035 2.76225 R11 2.05381 -0.00001 0.00003 0.00000 0.00003 2.05385 R12 2.83031 -0.00032 -0.00073 -0.00019 -0.00091 2.82941 R13 2.55586 -0.00011 -0.00040 -0.00002 -0.00042 2.55544 R14 2.75930 0.00006 0.00148 -0.00097 0.00052 2.75983 R15 2.55619 -0.00018 -0.00048 -0.00021 -0.00069 2.55550 R16 2.56463 0.00022 -0.00133 0.00120 -0.00016 2.56448 R17 2.05441 0.00003 0.00012 0.00007 0.00019 2.05460 R18 2.05382 0.00003 0.00002 0.00008 0.00010 2.05392 R19 2.04963 0.00006 0.00007 0.00009 0.00016 2.04979 R20 2.05206 -0.00009 -0.00020 -0.00014 -0.00034 2.05172 R21 2.05165 -0.00008 -0.00018 -0.00011 -0.00029 2.05136 R22 2.04935 0.00004 0.00006 0.00005 0.00011 2.04946 A1 2.06574 0.00021 -0.00082 0.00258 0.00172 2.06745 A2 1.49802 0.00006 -0.00308 0.00388 0.00079 1.49881 A3 1.64664 -0.00023 -0.00481 -0.00150 -0.00631 1.64033 A4 1.78710 -0.00024 -0.00673 -0.00189 -0.00863 1.77847 A5 1.74543 0.00018 0.00500 0.00053 0.00551 1.75094 A6 2.10040 -0.00009 0.00082 -0.00106 -0.00023 2.10016 A7 2.10521 -0.00016 0.00016 -0.00070 -0.00055 2.10467 A8 2.07751 0.00024 -0.00098 0.00175 0.00077 2.07828 A9 1.28020 -0.00004 -0.00871 -0.00116 -0.00985 1.27035 A10 1.58355 -0.00008 0.00545 0.00125 0.00663 1.59018 A11 1.87270 0.00000 0.00329 -0.00176 0.00153 1.87422 A12 2.13999 0.00004 0.00003 0.00005 0.00007 2.14006 A13 2.10260 -0.00016 0.00109 -0.00129 -0.00022 2.10238 A14 2.04057 0.00012 -0.00111 0.00125 0.00016 2.04072 A15 2.04259 0.00006 -0.00090 0.00109 0.00013 2.04271 A16 2.07436 0.00043 0.00159 0.00072 0.00233 2.07670 A17 2.16623 -0.00049 -0.00068 -0.00181 -0.00246 2.16377 A18 1.67082 0.00015 0.00825 0.00233 0.01055 1.68137 A19 1.87439 -0.00012 0.00035 -0.00271 -0.00233 1.87206 A20 1.81996 0.00021 0.00689 0.00338 0.01026 1.83023 A21 1.40743 -0.00020 -0.00596 -0.00277 -0.00872 1.39871 A22 1.46555 -0.00002 0.00156 -0.00175 -0.00016 1.46539 A23 2.04093 0.00000 0.00045 -0.00078 -0.00031 2.04062 A24 2.16921 -0.00027 -0.00171 -0.00121 -0.00294 2.16628 A25 2.07293 0.00027 0.00132 0.00197 0.00326 2.07619 A26 1.43902 0.00010 0.00125 0.00000 0.00126 1.44028 A27 1.68106 -0.00018 -0.00419 -0.00130 -0.00553 1.67554 A28 2.13598 -0.00006 0.00017 0.00003 0.00017 2.13615 A29 2.04144 0.00028 0.00177 0.00056 0.00233 2.04377 A30 2.10574 -0.00022 -0.00196 -0.00060 -0.00258 2.10316 A31 2.10632 0.00005 -0.00060 0.00061 -0.00001 2.10631 A32 2.07680 0.00024 -0.00026 0.00134 0.00108 2.07788 A33 2.10002 -0.00029 0.00087 -0.00193 -0.00105 2.09897 A34 2.14957 -0.00016 0.00009 -0.00069 -0.00060 2.14897 A35 2.10503 -0.00006 0.00095 -0.00008 0.00087 2.10591 A36 2.02857 0.00021 -0.00104 0.00077 -0.00027 2.02830 A37 2.10655 -0.00011 0.00093 -0.00042 0.00052 2.10707 A38 2.14859 -0.00014 0.00006 -0.00063 -0.00057 2.14802 A39 2.02797 0.00025 -0.00101 0.00105 0.00004 2.02801 D1 -1.46465 0.00003 0.01010 -0.00540 0.00469 -1.45997 D2 -0.26303 0.00002 0.00344 0.00036 0.00377 -0.25926 D3 0.14016 0.00002 0.00263 -0.00132 0.00128 0.14144 D4 -0.11196 0.00000 -0.00244 0.00184 -0.00055 -0.11250 D5 -2.35755 0.00026 -0.00458 0.00310 -0.00148 -2.35903 D6 2.93174 0.00017 -0.00537 0.00396 -0.00138 2.93036 D7 -1.25391 -0.00003 -0.00691 0.00347 -0.00342 -1.25733 D8 0.86986 -0.00005 -0.00358 0.00056 -0.00301 0.86685 D9 2.96739 -0.00025 -0.00513 0.00007 -0.00506 2.96234 D10 -1.25676 -0.00012 -0.00551 -0.00022 -0.00578 -1.26254 D11 0.90694 -0.00004 -0.00574 -0.00039 -0.00624 0.90070 D12 2.97627 0.00006 -0.00441 0.00107 -0.00337 2.97290 D13 1.38203 -0.00012 0.00072 -0.00017 0.00051 1.38254 D14 -0.01230 0.00002 0.00000 -0.00090 -0.00089 -0.01319 D15 3.13801 -0.00011 -0.00035 -0.00263 -0.00299 3.13502 D16 -1.74714 -0.00009 0.00102 0.00022 0.00120 -1.74594 D17 -3.14147 0.00005 0.00030 -0.00051 -0.00019 3.14152 D18 0.00883 -0.00008 -0.00005 -0.00224 -0.00229 0.00654 D19 0.00081 0.00000 -0.00560 -0.00064 -0.00624 -0.00543 D20 3.13242 0.00002 -0.00476 0.00111 -0.00366 3.12876 D21 3.13018 -0.00003 -0.00589 -0.00104 -0.00694 3.12325 D22 -0.02140 -0.00001 -0.00505 0.00071 -0.00435 -0.02575 D23 -1.21142 0.00010 0.01200 0.00311 0.01511 -1.19631 D24 1.93457 0.00005 0.01068 0.00226 0.01293 1.94750 D25 0.02092 0.00000 0.00517 0.00254 0.00770 0.02862 D26 -3.11627 -0.00005 0.00384 0.00169 0.00551 -3.11076 D27 -3.12909 0.00012 0.00552 0.00420 0.00972 -3.11937 D28 0.01690 0.00007 0.00419 0.00335 0.00753 0.02443 D29 1.08921 0.00002 -0.00837 -0.00232 -0.01073 1.07848 D30 1.49368 -0.00016 -0.00829 -0.00429 -0.01259 1.48110 D31 -0.01813 -0.00003 -0.00498 -0.00262 -0.00759 -0.02572 D32 3.10679 -0.00012 -0.00206 -0.00447 -0.00654 3.10025 D33 -2.05704 0.00008 -0.00696 -0.00141 -0.00841 -2.06545 D34 -1.65256 -0.00010 -0.00688 -0.00339 -0.01027 -1.66283 D35 3.11881 0.00003 -0.00357 -0.00171 -0.00527 3.11354 D36 -0.03946 -0.00007 -0.00065 -0.00356 -0.00422 -0.04368 D37 3.13558 0.00002 -0.00014 -0.00030 -0.00044 3.13514 D38 -0.01179 0.00001 0.00095 -0.00014 0.00082 -0.01098 D39 -0.00127 -0.00003 -0.00157 -0.00123 -0.00280 -0.00407 D40 3.13453 -0.00004 -0.00048 -0.00106 -0.00154 3.13300 D41 -1.76054 -0.00009 -0.00504 -0.00125 -0.00631 -1.76685 D42 1.38909 -0.00011 0.00090 0.00022 0.00111 1.39020 D43 0.00812 0.00004 -0.00023 0.00125 0.00103 0.00915 D44 -3.12543 0.00002 0.00571 0.00273 0.00845 -3.11698 D45 -3.11775 0.00014 -0.00294 0.00303 0.00009 -3.11766 D46 0.03188 0.00012 0.00299 0.00450 0.00751 0.03939 D47 -1.21027 -0.00013 0.01251 -0.00231 0.01020 -1.20008 D48 1.91739 -0.00013 0.01159 -0.00236 0.00923 1.92662 D49 -1.32733 0.00014 0.01146 0.00039 0.01185 -1.31548 D50 1.80033 0.00014 0.01055 0.00034 0.01088 1.81122 D51 -3.12825 -0.00008 0.00214 -0.00246 -0.00030 -3.12855 D52 -0.00059 -0.00008 0.00123 -0.00251 -0.00127 -0.00186 D53 -0.00362 -0.00018 0.00510 -0.00436 0.00074 -0.00288 D54 3.12404 -0.00018 0.00419 -0.00441 -0.00023 3.12382 D55 -1.52770 -0.00013 -0.00450 -0.00257 -0.00708 -1.53478 D56 1.62401 -0.00016 -0.00533 -0.00437 -0.00971 1.61430 D57 0.00091 -0.00003 0.00560 0.00040 0.00600 0.00691 D58 -3.13056 -0.00006 0.00476 -0.00139 0.00337 -3.12719 D59 3.13418 0.00000 -0.00053 -0.00112 -0.00164 3.13254 D60 0.00270 -0.00003 -0.00137 -0.00291 -0.00427 -0.00157 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.052975 0.001800 NO RMS Displacement 0.011496 0.001200 NO Predicted change in Energy=-2.834916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.173528 0.129477 -0.393470 2 8 0 1.802538 1.537787 -0.594674 3 8 0 1.719788 -0.861938 -1.379027 4 6 0 -0.669325 -2.085994 0.690057 5 6 0 -1.537589 -1.509614 -0.172027 6 6 0 -1.842618 -0.080322 -0.145309 7 6 0 -1.118077 0.751469 0.867086 8 6 0 -0.196106 0.053159 1.758831 9 6 0 0.016051 -1.285025 1.682196 10 1 0 -0.467075 -3.151743 0.640738 11 1 0 -2.048678 -2.107989 -0.921678 12 1 0 0.313848 0.650601 2.510575 13 1 0 0.700292 -1.771541 2.372444 14 6 0 -2.749921 0.412550 -1.018545 15 1 0 -3.030982 1.459623 -1.053508 16 1 0 -3.238246 -0.239311 -1.736467 17 6 0 -1.255539 2.091486 0.986294 18 1 0 -0.693132 2.642416 1.733659 19 1 0 -1.908242 2.678443 0.349381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470188 0.000000 3 O 1.469731 2.526012 0.000000 4 C 3.763530 4.570823 3.389290 0.000000 5 C 4.063010 4.541116 3.533672 1.352511 0.000000 6 C 4.029271 4.013398 3.850158 2.469245 1.461722 7 C 3.579182 3.359320 3.962522 2.878178 2.523537 8 C 3.202091 3.426029 3.788695 2.437661 2.823128 9 C 3.311180 4.042763 3.528854 1.447630 2.429482 10 H 4.336909 5.354351 3.755666 1.085891 2.122068 11 H 4.807523 5.313236 3.995390 2.121506 1.086849 12 H 3.487615 3.556103 4.403800 3.430724 3.910333 13 H 3.665320 4.579343 3.992529 2.192067 3.398683 14 C 4.971037 4.708578 4.661820 3.672999 2.425089 15 H 5.412196 4.855878 5.297681 4.603133 3.438546 16 H 5.588108 5.465462 5.009744 3.987181 2.636925 17 C 4.184702 3.486815 4.813526 4.228798 3.793307 18 H 4.365464 3.587437 5.271764 4.842265 4.645869 19 H 4.869282 3.995275 5.355772 4.934656 4.236634 6 7 8 9 10 6 C 0.000000 7 C 1.497257 0.000000 8 C 2.520827 1.460437 0.000000 9 C 2.871539 2.469404 1.357063 0.000000 10 H 3.455953 3.963596 3.405136 2.191502 0.000000 11 H 2.180972 3.498884 3.909950 3.423527 2.456020 12 H 3.498331 2.182119 1.087248 2.126392 4.308590 13 H 3.957991 3.455162 2.123578 1.086888 2.503299 14 C 1.352281 2.516621 3.790112 4.222128 4.546294 15 H 2.146734 2.801672 4.233664 4.929663 5.541550 16 H 2.122460 3.500749 4.642980 4.834379 4.670412 17 C 2.518321 1.352314 2.423630 3.674513 5.313429 18 H 3.502163 2.123019 2.636649 3.991288 5.900665 19 H 2.803536 2.146068 3.436579 4.603084 6.012730 11 12 13 14 15 11 H 0.000000 12 H 4.997170 0.000000 13 H 4.303634 2.456662 0.000000 14 C 2.618061 4.679534 5.307827 0.000000 15 H 3.702723 4.954300 6.008325 1.084702 0.000000 16 H 2.360278 5.607734 5.894316 1.085724 1.842761 17 C 4.680279 2.619648 4.546390 3.011874 2.777092 18 H 5.608446 2.363247 4.672547 4.096012 3.825289 19 H 4.954316 3.704132 5.540721 2.777394 2.171212 16 17 18 19 16 H 0.000000 17 C 4.095995 0.000000 18 H 5.179163 1.085532 0.000000 19 H 3.825305 1.084527 1.842286 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 16 0 -2.271201 0.071096 0.122280 2 8 0 -1.994190 1.498604 0.338935 3 8 0 -1.951346 -0.875772 1.199889 4 6 0 0.797030 -2.044191 -0.402768 5 6 0 1.485129 -1.410156 0.573861 6 6 0 1.734637 0.029980 0.554246 7 6 0 1.158737 0.805019 -0.590058 8 6 0 0.427446 0.046161 -1.601109 9 6 0 0.257500 -1.297750 -1.519623 10 1 0 0.630863 -3.116228 -0.354968 11 1 0 1.885854 -1.967633 1.416404 12 1 0 0.028227 0.602705 -2.445498 13 1 0 -0.281682 -1.829923 -2.298982 14 6 0 2.462558 0.582573 1.550959 15 1 0 2.692922 1.641399 1.599944 16 1 0 2.848264 -0.030073 2.360088 17 6 0 1.262186 2.146498 -0.726020 18 1 0 0.812367 2.654415 -1.573406 19 1 0 1.775364 2.776340 -0.007587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600414 0.7769065 0.6842230 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.7904679859 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000849 -0.001319 -0.000041 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197663645 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0067 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 16 -0.000637767 0.000578751 -0.000783723 2 8 0.000666276 -0.001230860 0.000081898 3 8 0.000329555 0.000869416 0.000769734 4 6 0.000175376 -0.000036510 0.000141389 5 6 -0.000372695 0.000225091 -0.000082511 6 6 0.000110405 -0.000334971 0.000071017 7 6 -0.000490707 -0.000332177 0.000191558 8 6 -0.000349460 0.000563981 0.000312106 9 6 -0.000013019 -0.000384092 -0.000431979 10 1 -0.000153429 -0.000011526 -0.000074507 11 1 0.000102796 -0.000130035 0.000036061 12 1 0.000196855 -0.000037799 -0.000113649 13 1 0.000142930 0.000161117 -0.000039509 14 6 -0.000357404 0.000075921 -0.000206191 15 1 0.000068703 -0.000033422 0.000105412 16 1 0.000090154 -0.000171988 0.000008209 17 6 0.000402615 0.000499003 -0.000073991 18 1 -0.000021608 -0.000157885 0.000209278 19 1 0.000110423 -0.000112017 -0.000120603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230860 RMS 0.000358629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293111 RMS 0.000197399 Search for a local minimum. Step number 22 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 15 17 16 18 19 20 21 22 DE= -3.56D-05 DEPred=-2.83D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 3.1773D-01 2.6696D-01 Trust test= 1.26D+00 RLast= 8.90D-02 DXMaxT set to 2.67D-01 ITU= 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00245 0.00305 0.01301 0.01689 0.01909 Eigenvalues --- 0.02307 0.02394 0.02529 0.02773 0.02836 Eigenvalues --- 0.02840 0.02843 0.02943 0.03290 0.03739 Eigenvalues --- 0.04124 0.04711 0.06443 0.07989 0.10918 Eigenvalues --- 0.14642 0.15021 0.15841 0.15966 0.15999 Eigenvalues --- 0.16002 0.16015 0.16103 0.18084 0.19615 Eigenvalues --- 0.20763 0.21939 0.28784 0.30590 0.32305 Eigenvalues --- 0.34560 0.34755 0.34830 0.34958 0.34999 Eigenvalues --- 0.35843 0.35942 0.35967 0.36111 0.48527 Eigenvalues --- 0.52778 0.54042 0.56446 0.58843 0.68374 Eigenvalues --- 1.05642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-8.04341878D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67903 -0.77986 -0.03950 0.14033 Iteration 1 RMS(Cart)= 0.01077708 RMS(Int)= 0.00003433 Iteration 2 RMS(Cart)= 0.00004772 RMS(Int)= 0.00001213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77825 -0.00129 -0.00050 -0.00129 -0.00179 2.77646 R2 2.77739 -0.00103 0.00035 -0.00161 -0.00126 2.77613 R3 6.76367 -0.00007 0.02045 0.01315 0.03360 6.79727 R4 6.05108 -0.00002 0.00944 0.00073 0.01019 6.06126 R5 6.34819 0.00025 0.02603 0.01380 0.03982 6.38802 R6 6.67767 0.00014 0.02059 0.01020 0.03079 6.70846 R7 2.55587 -0.00003 0.00045 -0.00001 0.00045 2.55633 R8 2.73562 -0.00011 -0.00097 0.00017 -0.00079 2.73484 R9 2.05204 -0.00001 0.00007 -0.00005 0.00002 2.05205 R10 2.76225 -0.00023 -0.00040 -0.00021 -0.00062 2.76164 R11 2.05385 0.00000 0.00002 0.00000 0.00002 2.05387 R12 2.82941 0.00031 -0.00015 0.00006 -0.00010 2.82931 R13 2.55544 0.00015 -0.00014 0.00013 -0.00001 2.55543 R14 2.75983 -0.00017 0.00032 -0.00022 0.00009 2.75992 R15 2.55550 0.00018 -0.00031 0.00019 -0.00012 2.55538 R16 2.56448 0.00027 0.00011 0.00008 0.00019 2.56467 R17 2.05460 -0.00001 0.00012 -0.00006 0.00006 2.05466 R18 2.05392 -0.00001 0.00008 -0.00002 0.00006 2.05398 R19 2.04979 -0.00005 0.00004 -0.00003 0.00002 2.04981 R20 2.05172 0.00006 -0.00023 0.00009 -0.00014 2.05158 R21 2.05136 0.00005 -0.00019 0.00007 -0.00012 2.05124 R22 2.04946 -0.00006 0.00000 -0.00002 -0.00002 2.04944 A1 2.06745 0.00004 0.00073 0.00017 0.00094 2.06839 A2 1.49881 0.00008 0.00141 -0.00017 0.00125 1.50007 A3 1.64033 -0.00009 -0.00246 -0.00380 -0.00625 1.63408 A4 1.77847 -0.00006 -0.00305 -0.00427 -0.00732 1.77115 A5 1.75094 0.00025 0.00166 0.00380 0.00548 1.75642 A6 2.10016 -0.00003 -0.00030 0.00002 -0.00027 2.09990 A7 2.10467 -0.00015 -0.00082 -0.00006 -0.00089 2.10378 A8 2.07828 0.00017 0.00111 0.00005 0.00116 2.07944 A9 1.27035 -0.00007 -0.00330 -0.00620 -0.00950 1.26085 A10 1.59018 -0.00014 0.00197 0.00311 0.00508 1.59526 A11 1.87422 0.00013 -0.00061 0.00318 0.00255 1.87678 A12 2.14006 0.00005 0.00009 0.00010 0.00020 2.14026 A13 2.10238 -0.00013 -0.00060 -0.00040 -0.00101 2.10137 A14 2.04072 0.00008 0.00052 0.00030 0.00082 2.04154 A15 2.04271 0.00001 0.00020 -0.00018 0.00003 2.04275 A16 2.07670 -0.00031 0.00131 -0.00042 0.00090 2.07759 A17 2.16377 0.00030 -0.00152 0.00059 -0.00093 2.16284 A18 1.68137 0.00002 0.00369 0.00528 0.00897 1.69034 A19 1.87206 -0.00026 -0.00195 -0.00190 -0.00382 1.86824 A20 1.83023 0.00001 0.00388 0.00544 0.00931 1.83954 A21 1.39871 -0.00018 -0.00439 -0.00476 -0.00913 1.38958 A22 1.46539 -0.00005 -0.00085 -0.00084 -0.00168 1.46372 A23 2.04062 0.00001 -0.00043 0.00013 -0.00028 2.04034 A24 2.16628 0.00034 -0.00159 0.00063 -0.00093 2.16534 A25 2.07619 -0.00035 0.00197 -0.00076 0.00119 2.07737 A26 1.44028 -0.00005 0.00010 -0.00182 -0.00171 1.43857 A27 1.67554 -0.00013 -0.00299 -0.00455 -0.00757 1.66796 A28 2.13615 -0.00013 0.00000 0.00001 0.00003 2.13618 A29 2.04377 0.00015 0.00271 -0.00082 0.00189 2.04567 A30 2.10316 -0.00002 -0.00277 0.00083 -0.00194 2.10122 A31 2.10631 0.00010 0.00030 -0.00017 0.00013 2.10644 A32 2.07788 0.00011 0.00128 0.00003 0.00130 2.07918 A33 2.09897 -0.00020 -0.00156 0.00015 -0.00141 2.09755 A34 2.14897 -0.00003 -0.00065 0.00008 -0.00056 2.14841 A35 2.10591 -0.00017 0.00007 -0.00033 -0.00027 2.10564 A36 2.02830 0.00020 0.00058 0.00025 0.00083 2.02913 A37 2.10707 -0.00017 -0.00028 -0.00025 -0.00053 2.10654 A38 2.14802 -0.00004 -0.00059 0.00003 -0.00055 2.14746 A39 2.02801 0.00021 0.00086 0.00022 0.00108 2.02909 D1 -1.45997 -0.00014 -0.00072 0.00224 0.00151 -1.45846 D2 -0.25926 -0.00003 0.00086 0.00088 0.00174 -0.25752 D3 0.14144 -0.00007 -0.00059 -0.00026 -0.00085 0.14059 D4 -0.11250 0.00009 0.00098 0.00079 0.00176 -0.11074 D5 -2.35903 -0.00021 0.00165 -0.00174 -0.00006 -2.35909 D6 2.93036 0.00004 0.00077 0.00001 0.00075 2.93111 D7 -1.25733 0.00004 -0.00176 0.00119 -0.00057 -1.25790 D8 0.86685 -0.00001 -0.00022 0.00001 -0.00023 0.86661 D9 2.96234 -0.00002 -0.00275 0.00118 -0.00155 2.96078 D10 -1.26254 -0.00002 -0.00112 -0.00202 -0.00314 -1.26568 D11 0.90070 0.00010 -0.00116 -0.00189 -0.00302 0.89769 D12 2.97290 0.00015 0.00007 0.00019 0.00025 2.97315 D13 1.38254 -0.00020 -0.00085 -0.00006 -0.00092 1.38162 D14 -0.01319 0.00004 -0.00098 0.00043 -0.00055 -0.01374 D15 3.13502 -0.00007 -0.00324 0.00041 -0.00282 3.13221 D16 -1.74594 -0.00017 0.00019 -0.00099 -0.00080 -1.74674 D17 3.14152 0.00008 0.00007 -0.00050 -0.00043 3.14108 D18 0.00654 -0.00003 -0.00219 -0.00051 -0.00270 0.00384 D19 -0.00543 0.00002 -0.00096 -0.00184 -0.00281 -0.00824 D20 3.12876 0.00006 0.00082 -0.00081 0.00001 3.12877 D21 3.12325 -0.00002 -0.00201 -0.00093 -0.00294 3.12031 D22 -0.02575 0.00002 -0.00023 0.00010 -0.00012 -0.02587 D23 -1.19631 0.00015 0.00493 0.00807 0.01299 -1.18332 D24 1.94750 0.00011 0.00462 0.00892 0.01354 1.96104 D25 0.02862 -0.00004 0.00226 0.00266 0.00492 0.03354 D26 -3.11076 -0.00008 0.00195 0.00352 0.00547 -3.10529 D27 -3.11937 0.00007 0.00444 0.00267 0.00710 -3.11227 D28 0.02443 0.00003 0.00413 0.00353 0.00765 0.03209 D29 1.07848 0.00001 -0.00349 -0.00623 -0.00973 1.06875 D30 1.48110 -0.00021 -0.00487 -0.00704 -0.01190 1.46919 D31 -0.02572 -0.00002 -0.00165 -0.00429 -0.00594 -0.03166 D32 3.10025 -0.00016 -0.00371 -0.00413 -0.00783 3.09242 D33 -2.06545 0.00005 -0.00316 -0.00713 -0.01030 -2.07576 D34 -1.66283 -0.00017 -0.00454 -0.00795 -0.01248 -1.67531 D35 3.11354 0.00003 -0.00132 -0.00520 -0.00652 3.10702 D36 -0.04368 -0.00012 -0.00338 -0.00504 -0.00841 -0.05209 D37 3.13514 0.00000 -0.00089 -0.00168 -0.00257 3.13257 D38 -0.01098 -0.00001 -0.00014 -0.00133 -0.00147 -0.01245 D39 -0.00407 -0.00004 -0.00123 -0.00075 -0.00198 -0.00605 D40 3.13300 -0.00005 -0.00048 -0.00041 -0.00089 3.13211 D41 -1.76685 0.00014 -0.00242 -0.00067 -0.00310 -1.76995 D42 1.39020 -0.00003 0.00009 -0.00215 -0.00205 1.38815 D43 0.00915 0.00007 -0.00015 0.00314 0.00300 0.01215 D44 -3.11698 -0.00010 0.00236 0.00166 0.00404 -3.11294 D45 -3.11766 0.00020 0.00182 0.00298 0.00481 -3.11285 D46 0.03939 0.00003 0.00433 0.00149 0.00586 0.04525 D47 -1.20008 -0.00004 0.00094 0.00489 0.00584 -1.19424 D48 1.92662 -0.00002 0.00071 0.00490 0.00562 1.93224 D49 -1.31548 -0.00004 0.00256 0.00508 0.00764 -1.30784 D50 1.81122 -0.00003 0.00232 0.00510 0.00742 1.81863 D51 -3.12855 -0.00004 -0.00146 -0.00098 -0.00244 -3.13100 D52 -0.00186 -0.00003 -0.00170 -0.00096 -0.00266 -0.00452 D53 -0.00288 -0.00019 -0.00358 -0.00080 -0.00439 -0.00727 D54 3.12382 -0.00017 -0.00381 -0.00079 -0.00460 3.11921 D55 -1.53478 -0.00008 -0.00423 -0.00500 -0.00923 -1.54402 D56 1.61430 -0.00013 -0.00604 -0.00603 -0.01208 1.60221 D57 0.00691 -0.00007 0.00150 -0.00007 0.00143 0.00834 D58 -3.12719 -0.00012 -0.00032 -0.00111 -0.00143 -3.12861 D59 3.13254 0.00011 -0.00108 0.00145 0.00038 3.13292 D60 -0.00157 0.00006 -0.00290 0.00041 -0.00247 -0.00404 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.051770 0.001800 NO RMS Displacement 0.010806 0.001200 NO Predicted change in Energy=-1.539517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.194883 0.128285 -0.381239 2 8 0 1.829934 1.536806 -0.585060 3 8 0 1.739784 -0.863406 -1.364898 4 6 0 -0.670152 -2.085134 0.685074 5 6 0 -1.541660 -1.509042 -0.174300 6 6 0 -1.850398 -0.080949 -0.144195 7 6 0 -1.121494 0.751912 0.864102 8 6 0 -0.197451 0.053853 1.753974 9 6 0 0.015179 -1.284327 1.676766 10 1 0 -0.466192 -3.150416 0.632625 11 1 0 -2.050533 -2.107666 -0.925272 12 1 0 0.313938 0.649569 2.506160 13 1 0 0.702298 -1.769064 2.365454 14 6 0 -2.765162 0.411215 -1.010007 15 1 0 -3.050065 1.457432 -1.039333 16 1 0 -3.256139 -0.240589 -1.726059 17 6 0 -1.256171 2.092540 0.978803 18 1 0 -0.692588 2.644260 1.724604 19 1 0 -1.907492 2.678257 0.339357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469239 0.000000 3 O 1.469064 2.525329 0.000000 4 C 3.774211 4.580624 3.391577 0.000000 5 C 4.084779 4.562188 3.549965 1.352749 0.000000 6 C 4.057618 4.044297 3.871920 2.469296 1.461395 7 C 3.596963 3.380393 3.970466 2.878296 2.523238 8 C 3.207481 3.432277 3.784390 2.437470 2.822726 9 C 3.313905 4.045737 3.521812 1.447213 2.429134 10 H 4.342709 5.359571 3.753245 1.085899 2.121761 11 H 4.828976 5.334412 4.013473 2.121125 1.086859 12 H 3.485221 3.555429 4.393998 3.429780 3.909951 13 H 3.656783 4.572294 3.976446 2.192533 3.399016 14 C 5.007738 4.749993 4.695225 3.673434 2.425437 15 H 5.450614 4.901740 5.332442 4.602970 3.438537 16 H 5.626567 5.507191 5.047533 3.987886 2.637492 17 C 4.197354 3.504076 4.817291 4.228789 3.792433 18 H 4.370605 3.595013 5.269267 4.842343 4.645070 19 H 4.883758 4.015695 5.361947 4.933601 4.234519 6 7 8 9 10 6 C 0.000000 7 C 1.497204 0.000000 8 C 2.520605 1.460484 0.000000 9 C 2.871305 2.469558 1.357166 0.000000 10 H 3.455590 3.963731 3.405435 2.191857 0.000000 11 H 2.181219 3.498879 3.909532 3.422814 2.454488 12 H 3.498913 2.183414 1.087281 2.125349 4.307973 13 H 3.957818 3.454793 2.122848 1.086919 2.505235 14 C 1.352275 2.515949 3.789516 4.221837 4.546286 15 H 2.146413 2.800037 4.232021 4.928505 5.541129 16 H 2.122236 3.500100 4.642510 4.834266 4.670577 17 C 2.517595 1.352250 2.424463 3.675148 5.313426 18 H 3.501385 2.122594 2.637466 3.992119 5.901012 19 H 2.801839 2.145683 3.436987 4.602978 6.011388 11 12 13 14 15 11 H 0.000000 12 H 4.996779 0.000000 13 H 4.303674 2.453652 0.000000 14 C 2.619663 4.679861 5.307601 0.000000 15 H 3.704321 4.953755 6.006919 1.084712 0.000000 16 H 2.362355 5.607987 5.894569 1.085651 1.843186 17 C 4.679556 2.623019 4.546469 3.009863 2.773859 18 H 5.607732 2.367005 4.672667 4.093916 3.821729 19 H 4.952253 3.707474 5.540283 2.774141 2.167181 16 17 18 19 16 H 0.000000 17 C 4.093854 0.000000 18 H 5.176990 1.085467 0.000000 19 H 3.821577 1.084516 1.842840 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 16 0 -2.284463 0.069533 0.125607 2 8 0 -2.011970 1.496142 0.347409 3 8 0 -1.956262 -0.881720 1.195912 4 6 0 0.798612 -2.041357 -0.406807 5 6 0 1.496900 -1.411400 0.565549 6 6 0 1.750998 0.027615 0.546992 7 6 0 1.162917 0.808078 -0.587317 8 6 0 0.422466 0.053437 -1.594920 9 6 0 0.252055 -1.290724 -1.516875 10 1 0 0.630199 -3.113058 -0.359144 11 1 0 1.900524 -1.972468 1.404329 12 1 0 0.016670 0.611469 -2.435224 13 1 0 -0.295514 -1.818122 -2.293671 14 6 0 2.494146 0.575707 1.534906 15 1 0 2.729903 1.633466 1.581438 16 1 0 2.887820 -0.039952 2.337790 17 6 0 1.262421 2.150610 -0.714940 18 1 0 0.805826 2.662606 -1.556142 19 1 0 1.778740 2.776354 0.004806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2656896 0.7707179 0.6779691 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.0400466478 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001816 -0.001670 -0.000233 Ang= -0.28 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197691330 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0067 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 16 -0.000368876 -0.000016809 -0.000082722 2 8 0.000360915 -0.000314144 -0.000098130 3 8 0.000184989 0.000510038 0.000241355 4 6 -0.000079841 -0.000037648 -0.000195369 5 6 -0.000069453 -0.000050047 -0.000140895 6 6 0.000152890 -0.000167088 0.000046939 7 6 -0.000333255 -0.000387722 0.000087170 8 6 -0.000428664 0.000331658 0.000602423 9 6 0.000204056 -0.000040609 -0.000263459 10 1 -0.000088935 0.000007938 -0.000008078 11 1 -0.000064715 -0.000084756 0.000103121 12 1 0.000127107 0.000152303 -0.000234536 13 1 0.000054658 0.000031664 -0.000064591 14 6 -0.000340773 -0.000034484 -0.000176333 15 1 0.000015770 -0.000082015 0.000049130 16 1 0.000041129 -0.000151491 -0.000052169 17 6 0.000516575 0.000435163 0.000041857 18 1 0.000000172 -0.000050717 0.000179551 19 1 0.000116250 -0.000051234 -0.000035265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602423 RMS 0.000218739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550636 RMS 0.000157400 Search for a local minimum. Step number 23 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 15 17 16 18 19 20 21 22 23 DE= -2.77D-05 DEPred=-1.54D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 4.4896D-01 2.3704D-01 Trust test= 1.80D+00 RLast= 7.90D-02 DXMaxT set to 2.67D-01 ITU= 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00174 0.00283 0.01321 0.01541 0.01754 Eigenvalues --- 0.02224 0.02388 0.02473 0.02768 0.02837 Eigenvalues --- 0.02840 0.02848 0.02888 0.03315 0.03757 Eigenvalues --- 0.03947 0.04745 0.06423 0.08145 0.10856 Eigenvalues --- 0.14521 0.14935 0.15768 0.15994 0.16000 Eigenvalues --- 0.16003 0.16052 0.16082 0.18135 0.20105 Eigenvalues --- 0.20760 0.21826 0.29320 0.30739 0.32418 Eigenvalues --- 0.34583 0.34762 0.34838 0.34958 0.35001 Eigenvalues --- 0.35844 0.35943 0.35967 0.36145 0.49465 Eigenvalues --- 0.52878 0.55212 0.56416 0.57060 0.70461 Eigenvalues --- 1.05661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.17978962D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32939 -1.39223 -0.24248 0.33649 -0.03117 Iteration 1 RMS(Cart)= 0.01619564 RMS(Int)= 0.00007363 Iteration 2 RMS(Cart)= 0.00010728 RMS(Int)= 0.00002216 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77646 -0.00038 -0.00250 0.00051 -0.00200 2.77446 R2 2.77613 -0.00045 -0.00181 0.00050 -0.00130 2.77483 R3 6.79727 -0.00011 0.03732 0.01154 0.04884 6.84611 R4 6.06126 -0.00006 0.01380 0.00814 0.02196 6.08322 R5 6.38802 0.00020 0.04879 0.02058 0.06937 6.45738 R6 6.70846 0.00012 0.03424 0.01004 0.04427 6.75273 R7 2.55633 -0.00020 0.00051 -0.00017 0.00036 2.55668 R8 2.73484 0.00016 -0.00049 0.00004 -0.00045 2.73438 R9 2.05205 -0.00002 0.00000 0.00000 0.00000 2.05206 R10 2.76164 -0.00012 -0.00092 0.00020 -0.00072 2.76092 R11 2.05387 0.00001 0.00001 0.00002 0.00003 2.05390 R12 2.82931 0.00051 0.00002 0.00031 0.00031 2.82962 R13 2.55543 0.00021 0.00011 0.00012 0.00023 2.55566 R14 2.75992 -0.00020 -0.00054 0.00047 -0.00009 2.75983 R15 2.55538 0.00028 0.00002 0.00018 0.00020 2.55558 R16 2.56467 0.00021 0.00074 -0.00037 0.00035 2.56502 R17 2.05466 -0.00002 0.00002 0.00003 0.00005 2.05472 R18 2.05398 -0.00002 0.00006 -0.00001 0.00004 2.05402 R19 2.04981 -0.00009 0.00001 -0.00008 -0.00007 2.04974 R20 2.05158 0.00011 -0.00008 0.00004 -0.00004 2.05154 R21 2.05124 0.00010 -0.00007 0.00003 -0.00004 2.05120 R22 2.04944 -0.00008 -0.00002 -0.00007 -0.00009 2.04935 A1 2.06839 -0.00004 0.00170 -0.00025 0.00151 2.06990 A2 1.50007 0.00007 0.00253 0.00210 0.00466 1.50473 A3 1.63408 -0.00001 -0.00671 -0.00184 -0.00855 1.62553 A4 1.77115 0.00004 -0.00762 -0.00078 -0.00842 1.76272 A5 1.75642 0.00011 0.00577 0.00062 0.00639 1.76281 A6 2.09990 0.00002 -0.00063 0.00040 -0.00022 2.09967 A7 2.10378 -0.00007 -0.00100 -0.00005 -0.00105 2.10273 A8 2.07944 0.00005 0.00163 -0.00034 0.00129 2.08072 A9 1.26085 -0.00007 -0.00986 -0.00161 -0.01147 1.24939 A10 1.59526 -0.00007 0.00520 0.00131 0.00648 1.60174 A11 1.87678 0.00014 0.00266 0.00146 0.00411 1.88089 A12 2.14026 0.00000 0.00023 -0.00022 0.00001 2.14028 A13 2.10137 -0.00002 -0.00158 0.00031 -0.00126 2.10011 A14 2.04154 0.00002 0.00136 -0.00010 0.00125 2.04279 A15 2.04275 0.00001 0.00037 -0.00018 0.00014 2.04288 A16 2.07759 -0.00055 0.00049 -0.00025 0.00027 2.07786 A17 2.16284 0.00054 -0.00086 0.00042 -0.00041 2.16243 A18 1.69034 -0.00001 0.00935 0.00238 0.01170 1.70204 A19 1.86824 -0.00027 -0.00490 -0.00289 -0.00777 1.86048 A20 1.83954 0.00000 0.01023 0.00345 0.01364 1.85318 A21 1.38958 -0.00005 -0.00974 -0.00218 -0.01188 1.37770 A22 1.46372 -0.00017 -0.00254 -0.00251 -0.00504 1.45868 A23 2.04034 0.00001 -0.00044 0.00011 -0.00033 2.04001 A24 2.16534 0.00052 -0.00051 0.00036 -0.00011 2.16523 A25 2.07737 -0.00053 0.00092 -0.00049 0.00038 2.07775 A26 1.43857 -0.00011 -0.00254 -0.00202 -0.00456 1.43401 A27 1.66796 -0.00009 -0.00827 -0.00292 -0.01118 1.65678 A28 2.13618 -0.00014 0.00001 -0.00017 -0.00014 2.13604 A29 2.04567 0.00003 0.00107 0.00015 0.00124 2.04690 A30 2.10122 0.00012 -0.00108 0.00008 -0.00104 2.10018 A31 2.10644 0.00010 0.00028 -0.00002 0.00022 2.10666 A32 2.07918 -0.00004 0.00152 -0.00033 0.00121 2.08039 A33 2.09755 -0.00006 -0.00179 0.00035 -0.00142 2.09613 A34 2.14841 0.00004 -0.00064 0.00005 -0.00059 2.14781 A35 2.10564 -0.00015 -0.00057 -0.00010 -0.00067 2.10497 A36 2.02913 0.00010 0.00121 0.00005 0.00126 2.03040 A37 2.10654 -0.00012 -0.00084 -0.00001 -0.00085 2.10569 A38 2.14746 0.00003 -0.00063 0.00005 -0.00058 2.14688 A39 2.02909 0.00009 0.00147 -0.00004 0.00143 2.03052 D1 -1.45846 -0.00019 -0.00079 -0.00484 -0.00561 -1.46406 D2 -0.25752 -0.00006 0.00139 -0.00168 -0.00031 -0.25783 D3 0.14059 -0.00010 -0.00165 -0.00289 -0.00452 0.13607 D4 -0.11074 0.00013 0.00279 0.00390 0.00675 -0.10399 D5 -2.35909 -0.00034 0.00073 0.00349 0.00429 -2.35480 D6 2.93111 -0.00003 0.00259 0.00340 0.00593 2.93704 D7 -1.25790 0.00010 0.00218 0.00369 0.00591 -1.25199 D8 0.86661 0.00000 0.00055 0.00327 0.00376 0.87037 D9 2.96078 0.00012 0.00014 0.00357 0.00374 2.96452 D10 -1.26568 0.00006 -0.00276 0.00311 0.00033 -1.26534 D11 0.89769 0.00010 -0.00261 0.00270 0.00006 0.89774 D12 2.97315 0.00013 0.00132 0.00337 0.00471 2.97786 D13 1.38162 -0.00010 -0.00099 0.00073 -0.00030 1.38133 D14 -0.01374 0.00004 -0.00050 0.00010 -0.00038 -0.01412 D15 3.13221 0.00003 -0.00283 0.00152 -0.00130 3.13090 D16 -1.74674 -0.00011 -0.00128 -0.00040 -0.00171 -1.74845 D17 3.14108 0.00004 -0.00079 -0.00102 -0.00180 3.13929 D18 0.00384 0.00002 -0.00312 0.00040 -0.00272 0.00113 D19 -0.00824 0.00002 -0.00248 -0.00028 -0.00277 -0.01101 D20 3.12877 0.00003 0.00072 -0.00037 0.00035 3.12912 D21 3.12031 0.00003 -0.00221 0.00083 -0.00139 3.11892 D22 -0.02587 0.00003 0.00099 0.00074 0.00173 -0.02414 D23 -1.18332 0.00010 0.01368 0.00300 0.01668 -1.16664 D24 1.96104 0.00009 0.01456 0.00501 0.01958 1.98061 D25 0.03354 -0.00003 0.00524 0.00199 0.00722 0.04075 D26 -3.10529 -0.00004 0.00612 0.00401 0.01011 -3.09518 D27 -3.11227 -0.00002 0.00748 0.00062 0.00810 -3.10417 D28 0.03209 -0.00003 0.00836 0.00264 0.01099 0.04308 D29 1.06875 -0.00004 -0.01045 -0.00357 -0.01408 1.05467 D30 1.46919 -0.00010 -0.01320 -0.00457 -0.01780 1.45140 D31 -0.03166 -0.00004 -0.00694 -0.00379 -0.01073 -0.04239 D32 3.09242 -0.00016 -0.00946 -0.00521 -0.01468 3.07774 D33 -2.07576 -0.00002 -0.01138 -0.00570 -0.01712 -2.09288 D34 -1.67531 -0.00009 -0.01413 -0.00670 -0.02084 -1.69615 D35 3.10702 -0.00003 -0.00787 -0.00592 -0.01377 3.09325 D36 -0.05209 -0.00014 -0.01039 -0.00734 -0.01772 -0.06981 D37 3.13257 -0.00002 -0.00304 -0.00313 -0.00617 3.12641 D38 -0.01245 -0.00003 -0.00209 -0.00228 -0.00436 -0.01681 D39 -0.00605 -0.00004 -0.00210 -0.00096 -0.00306 -0.00912 D40 3.13211 -0.00004 -0.00115 -0.00011 -0.00126 3.13085 D41 -1.76995 0.00013 -0.00244 0.00101 -0.00144 -1.77139 D42 1.38815 -0.00007 -0.00287 -0.00283 -0.00572 1.38243 D43 0.01215 0.00011 0.00442 0.00383 0.00824 0.02039 D44 -3.11294 -0.00010 0.00399 -0.00001 0.00396 -3.10898 D45 -3.11285 0.00020 0.00682 0.00517 0.01199 -3.10086 D46 0.04525 0.00000 0.00639 0.00133 0.00771 0.05296 D47 -1.19424 0.00004 0.00457 0.00018 0.00475 -1.18949 D48 1.93224 0.00005 0.00453 -0.00008 0.00446 1.93669 D49 -1.30784 -0.00010 0.00707 0.00171 0.00877 -1.29908 D50 1.81863 -0.00009 0.00704 0.00145 0.00847 1.82710 D51 -3.13100 -0.00002 -0.00356 -0.00079 -0.00434 -3.13533 D52 -0.00452 -0.00001 -0.00359 -0.00105 -0.00463 -0.00915 D53 -0.00727 -0.00013 -0.00614 -0.00224 -0.00838 -0.01564 D54 3.11921 -0.00012 -0.00617 -0.00250 -0.00867 3.11054 D55 -1.54402 -0.00007 -0.01016 -0.00242 -0.01260 -1.55661 D56 1.60221 -0.00008 -0.01341 -0.00234 -0.01575 1.58646 D57 0.00834 -0.00010 0.00033 -0.00180 -0.00147 0.00687 D58 -3.12861 -0.00011 -0.00292 -0.00172 -0.00463 -3.13324 D59 3.13292 0.00011 0.00083 0.00216 0.00296 3.13588 D60 -0.00404 0.00010 -0.00243 0.00225 -0.00020 -0.00424 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.086551 0.001800 NO RMS Displacement 0.016256 0.001200 NO Predicted change in Energy=-1.858595D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.224480 0.125944 -0.364173 2 8 0 1.875734 1.537266 -0.569355 3 8 0 1.766673 -0.861601 -1.349720 4 6 0 -0.671067 -2.083720 0.677327 5 6 0 -1.546806 -1.508346 -0.178518 6 6 0 -1.861408 -0.082046 -0.143044 7 6 0 -1.127103 0.752465 0.860202 8 6 0 -0.202424 0.054632 1.749514 9 6 0 0.012945 -1.283147 1.669770 10 1 0 -0.464719 -3.148353 0.621114 11 1 0 -2.053356 -2.107564 -0.930611 12 1 0 0.310814 0.649580 2.501091 13 1 0 0.703999 -1.765876 2.355961 14 6 0 -2.788569 0.407421 -0.997314 15 1 0 -3.081842 1.451501 -1.017550 16 1 0 -3.281933 -0.245290 -1.710861 17 6 0 -1.254564 2.094511 0.967561 18 1 0 -0.690082 2.646063 1.712774 19 1 0 -1.900254 2.680094 0.322389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468181 0.000000 3 O 1.468378 2.524961 0.000000 4 C 3.788341 4.599126 3.397804 0.000000 5 C 4.114361 4.598075 3.573393 1.352939 0.000000 6 C 4.097150 4.095137 3.902146 2.469133 1.461015 7 C 3.622807 3.417101 3.982825 2.878429 2.523164 8 C 3.219103 3.448783 3.784452 2.437572 2.822688 9 C 3.318637 4.054430 3.517184 1.446973 2.428931 10 H 4.350126 5.371216 3.754002 1.085902 2.121307 11 H 4.858939 5.371503 4.039889 2.120556 1.086876 12 H 3.485118 3.558736 4.385423 3.429451 3.909949 13 H 3.645541 4.565215 3.959679 2.193090 3.399416 14 C 5.060707 4.818239 4.741817 3.673420 2.425400 15 H 5.508272 4.978534 5.382274 4.602415 3.438169 16 H 5.680842 5.575130 5.098890 3.987466 2.637054 17 C 4.213375 3.531488 4.820401 4.228749 3.792029 18 H 4.377144 3.608457 5.264810 4.841834 4.644360 19 H 4.899845 4.044669 5.365249 4.932627 4.233068 6 7 8 9 10 6 C 0.000000 7 C 1.497369 0.000000 8 C 2.520453 1.460437 0.000000 9 C 2.870912 2.469580 1.357349 0.000000 10 H 3.454984 3.963873 3.406053 2.192449 0.000000 11 H 2.181704 3.499246 3.909490 3.422169 2.452521 12 H 3.499324 2.184194 1.087310 2.124913 4.308138 13 H 3.957477 3.454312 2.122176 1.086942 2.507357 14 C 1.352398 2.515927 3.789151 4.221354 4.545669 15 H 2.146156 2.799216 4.230713 4.927240 5.540144 16 H 2.121931 3.499882 4.641931 4.833429 4.669323 17 C 2.517758 1.352354 2.424780 3.675358 5.313332 18 H 3.501235 2.122165 2.637172 3.991841 5.900658 19 H 2.801349 2.145405 3.436912 4.602504 6.010057 11 12 13 14 15 11 H 0.000000 12 H 4.996771 0.000000 13 H 4.303640 2.451547 0.000000 14 C 2.621094 4.680133 5.307137 0.000000 15 H 3.705710 4.953183 6.005388 1.084676 0.000000 16 H 2.363526 5.607955 5.893970 1.085628 1.843858 17 C 4.679590 2.624871 4.546011 3.010013 2.773639 18 H 5.607404 2.368371 4.671441 4.093867 3.821278 19 H 4.951275 3.709252 5.539332 2.774124 2.168186 16 17 18 19 16 H 0.000000 17 C 4.093756 0.000000 18 H 5.176765 1.085446 0.000000 19 H 3.821127 1.084467 1.843596 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 16 0 -2.302750 0.062224 0.129045 2 8 0 -2.046621 1.489868 0.356607 3 8 0 -1.962065 -0.891195 1.192559 4 6 0 0.804716 -2.035500 -0.413852 5 6 0 1.515072 -1.411464 0.553835 6 6 0 1.773772 0.026378 0.538096 7 6 0 1.168950 0.814835 -0.582011 8 6 0 0.420328 0.065909 -1.587771 9 6 0 0.249262 -1.278646 -1.514930 10 1 0 0.635178 -3.107121 -0.368379 11 1 0 1.924048 -1.978065 1.386302 12 1 0 0.004842 0.627965 -2.420662 13 1 0 -0.308473 -1.799894 -2.288671 14 6 0 2.538597 0.566774 1.513799 15 1 0 2.783071 1.622634 1.557541 16 1 0 2.942612 -0.054358 2.307244 17 6 0 1.257281 2.159509 -0.695636 18 1 0 0.791968 2.676106 -1.529185 19 1 0 1.772374 2.781002 0.028585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2732579 0.7612096 0.6688825 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.8187956677 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.79D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002965 -0.001990 -0.001229 Ang= -0.43 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197721814 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0067 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 16 -0.000055775 -0.000760725 0.000659701 2 8 -0.000046235 0.000636338 -0.000301581 3 8 0.000031696 0.000236858 -0.000267427 4 6 -0.000320833 0.000008846 -0.000419385 5 6 0.000342090 -0.000344224 -0.000170453 6 6 0.000037022 0.000100158 0.000033067 7 6 -0.000193545 -0.000370527 -0.000103997 8 6 -0.000340611 -0.000025341 0.000686501 9 6 0.000395151 0.000354851 -0.000060801 10 1 0.000017731 0.000029522 0.000062660 11 1 -0.000237580 0.000002686 0.000150840 12 1 0.000028433 0.000240967 -0.000258135 13 1 -0.000051370 -0.000109329 -0.000062971 14 6 -0.000196713 -0.000138078 -0.000029034 15 1 -0.000046916 -0.000079446 -0.000008414 16 1 -0.000012625 -0.000076086 -0.000099263 17 6 0.000549471 0.000195701 0.000066027 18 1 0.000018389 0.000068230 0.000092865 19 1 0.000082221 0.000029599 0.000029799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760725 RMS 0.000262811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592967 RMS 0.000156785 Search for a local minimum. Step number 24 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 17 16 18 19 20 21 22 23 24 DE= -3.05D-05 DEPred=-1.86D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 4.4896D-01 3.7118D-01 Trust test= 1.64D+00 RLast= 1.24D-01 DXMaxT set to 3.71D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.00275 0.01116 0.01537 0.01743 Eigenvalues --- 0.02197 0.02378 0.02456 0.02764 0.02837 Eigenvalues --- 0.02840 0.02855 0.02865 0.03298 0.03786 Eigenvalues --- 0.03861 0.04724 0.06415 0.08255 0.10901 Eigenvalues --- 0.14548 0.14847 0.15759 0.15997 0.16001 Eigenvalues --- 0.16006 0.16054 0.16241 0.18178 0.20403 Eigenvalues --- 0.20858 0.21989 0.29070 0.30781 0.32448 Eigenvalues --- 0.34632 0.34783 0.34846 0.34959 0.35002 Eigenvalues --- 0.35832 0.35943 0.35967 0.36166 0.46966 Eigenvalues --- 0.52896 0.53662 0.56403 0.56970 0.79595 Eigenvalues --- 1.08680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.36228369D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.92885 -3.38005 1.26367 0.55347 -0.36594 Iteration 1 RMS(Cart)= 0.02138380 RMS(Int)= 0.00013630 Iteration 2 RMS(Cart)= 0.00018786 RMS(Int)= 0.00002740 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77446 0.00059 -0.00103 0.00032 -0.00070 2.77376 R2 2.77483 0.00005 -0.00075 0.00016 -0.00058 2.77425 R3 6.84611 -0.00013 0.04511 0.00181 0.04689 6.89300 R4 6.08322 -0.00013 0.02367 -0.00752 0.01617 6.09939 R5 6.45738 0.00010 0.07043 0.00346 0.07389 6.53127 R6 6.75273 0.00008 0.03977 -0.00028 0.03950 6.79223 R7 2.55668 -0.00029 -0.00003 -0.00005 -0.00005 2.55663 R8 2.73438 0.00034 -0.00004 0.00039 0.00036 2.73474 R9 2.05206 -0.00003 -0.00002 -0.00002 -0.00004 2.05201 R10 2.76092 0.00004 -0.00024 0.00001 -0.00021 2.76071 R11 2.05390 0.00000 0.00005 -0.00002 0.00003 2.05393 R12 2.82962 0.00042 0.00070 -0.00035 0.00032 2.82994 R13 2.55566 0.00016 0.00039 -0.00012 0.00027 2.55593 R14 2.75983 -0.00012 0.00031 -0.00036 -0.00007 2.75976 R15 2.55558 0.00025 0.00050 -0.00009 0.00041 2.55599 R16 2.56502 0.00001 -0.00017 0.00030 0.00012 2.56514 R17 2.05472 -0.00003 0.00003 -0.00006 -0.00003 2.05469 R18 2.05402 -0.00002 -0.00001 0.00001 0.00001 2.05403 R19 2.04974 -0.00006 -0.00017 0.00010 -0.00007 2.04967 R20 2.05154 0.00012 0.00009 0.00006 0.00014 2.05168 R21 2.05120 0.00011 0.00007 0.00006 0.00012 2.05132 R22 2.04935 -0.00005 -0.00016 0.00010 -0.00006 2.04929 A1 2.06990 -0.00019 0.00070 -0.00056 0.00016 2.07006 A2 1.50473 0.00006 0.00578 -0.00006 0.00573 1.51046 A3 1.62553 0.00006 -0.00803 -0.00230 -0.01034 1.61519 A4 1.76272 0.00013 -0.00646 -0.00165 -0.00817 1.75455 A5 1.76281 -0.00004 0.00516 0.00196 0.00711 1.76993 A6 2.09967 0.00007 0.00036 -0.00014 0.00021 2.09988 A7 2.10273 0.00003 -0.00069 0.00027 -0.00042 2.10231 A8 2.08072 -0.00010 0.00036 -0.00012 0.00024 2.08096 A9 1.24939 -0.00006 -0.00973 -0.00454 -0.01426 1.23513 A10 1.60174 0.00001 0.00578 0.00278 0.00852 1.61026 A11 1.88089 0.00014 0.00506 0.00417 0.00923 1.89012 A12 2.14028 -0.00004 -0.00025 -0.00025 -0.00049 2.13978 A13 2.10011 0.00011 -0.00053 0.00019 -0.00032 2.09980 A14 2.04279 -0.00007 0.00077 0.00006 0.00079 2.04358 A15 2.04288 -0.00002 -0.00021 0.00031 0.00003 2.04291 A16 2.07786 -0.00051 -0.00054 0.00011 -0.00040 2.07746 A17 2.16243 0.00054 0.00073 -0.00042 0.00033 2.16275 A18 1.70204 0.00001 0.01057 0.00418 0.01471 1.71675 A19 1.86048 -0.00023 -0.00894 -0.00252 -0.01146 1.84902 A20 1.85318 0.00000 0.01331 0.00515 0.01842 1.87160 A21 1.37770 0.00007 -0.01048 -0.00369 -0.01415 1.36354 A22 1.45868 -0.00027 -0.00671 -0.00270 -0.00938 1.44930 A23 2.04001 0.00006 -0.00001 -0.00001 -0.00004 2.03997 A24 2.16523 0.00047 0.00097 -0.00021 0.00081 2.16604 A25 2.07775 -0.00053 -0.00104 0.00020 -0.00089 2.07686 A26 1.43401 -0.00014 -0.00616 -0.00303 -0.00916 1.42484 A27 1.65678 -0.00003 -0.01134 -0.00306 -0.01439 1.64239 A28 2.13604 -0.00012 -0.00030 -0.00018 -0.00050 2.13554 A29 2.04690 -0.00007 0.00038 -0.00052 -0.00013 2.04677 A30 2.10018 0.00019 0.00005 0.00074 0.00069 2.10087 A31 2.10666 0.00006 0.00005 0.00011 0.00012 2.10678 A32 2.08039 -0.00016 0.00026 -0.00023 0.00005 2.08044 A33 2.09613 0.00011 -0.00031 0.00012 -0.00017 2.09596 A34 2.14781 0.00008 -0.00023 -0.00017 -0.00040 2.14741 A35 2.10497 -0.00006 -0.00076 0.00018 -0.00058 2.10439 A36 2.03040 -0.00002 0.00099 -0.00001 0.00098 2.03138 A37 2.10569 -0.00001 -0.00070 0.00019 -0.00051 2.10518 A38 2.14688 0.00007 -0.00023 -0.00018 -0.00041 2.14647 A39 2.03052 -0.00006 0.00093 -0.00002 0.00091 2.03142 D1 -1.46406 -0.00021 -0.01012 -0.00046 -0.01056 -1.47462 D2 -0.25783 -0.00008 -0.00264 -0.00093 -0.00353 -0.26136 D3 0.13607 -0.00011 -0.00687 -0.00155 -0.00840 0.12767 D4 -0.10399 0.00014 0.00976 0.00326 0.01308 -0.09091 D5 -2.35480 -0.00030 0.00720 0.00248 0.00976 -2.34504 D6 2.93704 -0.00013 0.00850 0.00109 0.00953 2.94657 D7 -1.25199 0.00006 0.00968 0.00210 0.01186 -1.24014 D8 0.87037 0.00004 0.00695 0.00172 0.00857 0.87895 D9 2.96452 0.00024 0.00813 0.00274 0.01090 2.97543 D10 -1.26534 0.00015 0.00442 0.00034 0.00475 -1.26059 D11 0.89774 0.00012 0.00377 -0.00014 0.00358 0.90133 D12 2.97786 0.00007 0.00790 0.00188 0.00985 2.98771 D13 1.38133 0.00001 0.00067 -0.00018 0.00046 1.38179 D14 -0.01412 0.00002 0.00012 -0.00061 -0.00048 -0.01461 D15 3.13090 0.00011 0.00162 0.00228 0.00387 3.13477 D16 -1.74845 -0.00003 -0.00205 -0.00075 -0.00281 -1.75125 D17 3.13929 -0.00001 -0.00259 -0.00117 -0.00376 3.13553 D18 0.00113 0.00008 -0.00110 0.00171 0.00060 0.00173 D19 -0.01101 0.00002 -0.00187 -0.00018 -0.00205 -0.01305 D20 3.12912 -0.00001 -0.00001 -0.00089 -0.00090 3.12822 D21 3.11892 0.00006 0.00080 0.00038 0.00118 3.12010 D22 -0.02414 0.00002 0.00267 -0.00033 0.00232 -0.02182 D23 -1.16664 0.00006 0.01477 0.00690 0.02169 -1.14494 D24 1.98061 0.00006 0.01966 0.00784 0.02750 2.00811 D25 0.04075 0.00000 0.00699 0.00336 0.01033 0.05109 D26 -3.09518 0.00000 0.01187 0.00429 0.01614 -3.07904 D27 -3.10417 -0.00008 0.00554 0.00057 0.00611 -3.09806 D28 0.04308 -0.00008 0.01043 0.00150 0.01192 0.05500 D29 1.05467 -0.00009 -0.01399 -0.00684 -0.02085 1.03382 D30 1.45140 0.00002 -0.01765 -0.00692 -0.02460 1.42679 D31 -0.04239 -0.00008 -0.01205 -0.00518 -0.01722 -0.05961 D32 3.07774 -0.00016 -0.01650 -0.00680 -0.02330 3.05443 D33 -2.09288 -0.00009 -0.01913 -0.00783 -0.02697 -2.11985 D34 -1.69615 0.00002 -0.02279 -0.00790 -0.03072 -1.72687 D35 3.09325 -0.00009 -0.01719 -0.00616 -0.02335 3.06990 D36 -0.06981 -0.00016 -0.02165 -0.00778 -0.02942 -0.09923 D37 3.12641 -0.00004 -0.00832 -0.00207 -0.01039 3.11602 D38 -0.01681 -0.00004 -0.00617 -0.00228 -0.00844 -0.02525 D39 -0.00912 -0.00004 -0.00307 -0.00107 -0.00415 -0.01327 D40 3.13085 -0.00004 -0.00093 -0.00128 -0.00221 3.12864 D41 -1.77139 0.00010 0.00100 0.00067 0.00168 -1.76971 D42 1.38243 -0.00009 -0.00802 -0.00226 -0.01026 1.37217 D43 0.02039 0.00013 0.01101 0.00471 0.01571 0.03610 D44 -3.10898 -0.00006 0.00198 0.00178 0.00377 -3.10521 D45 -3.10086 0.00019 0.01522 0.00624 0.02144 -3.07942 D46 0.05296 0.00000 0.00619 0.00332 0.00950 0.06246 D47 -1.18949 0.00011 0.00311 0.00262 0.00571 -1.18378 D48 1.93669 0.00011 0.00272 0.00184 0.00453 1.94122 D49 -1.29908 -0.00013 0.00758 0.00366 0.01123 -1.28785 D50 1.82710 -0.00013 0.00718 0.00288 0.01005 1.83716 D51 -3.13533 0.00001 -0.00409 -0.00074 -0.00482 -3.14015 D52 -0.00915 0.00001 -0.00449 -0.00153 -0.00600 -0.01515 D53 -0.01564 -0.00006 -0.00863 -0.00239 -0.01100 -0.02665 D54 3.11054 -0.00006 -0.00903 -0.00318 -0.01218 3.09835 D55 -1.55661 -0.00006 -0.01158 -0.00444 -0.01603 -1.57264 D56 1.58646 -0.00002 -0.01344 -0.00372 -0.01719 1.56927 D57 0.00687 -0.00011 -0.00407 -0.00202 -0.00608 0.00079 D58 -3.13324 -0.00007 -0.00593 -0.00130 -0.00724 -3.14048 D59 3.13588 0.00008 0.00521 0.00098 0.00621 -3.14110 D60 -0.00424 0.00012 0.00335 0.00170 0.00506 0.00082 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.102062 0.001800 NO RMS Displacement 0.021477 0.001200 NO Predicted change in Energy=-6.362103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.255734 0.120543 -0.336685 2 8 0 1.929743 1.536970 -0.541472 3 8 0 1.794410 -0.857559 -1.329525 4 6 0 -0.669676 -2.080924 0.664812 5 6 0 -1.550810 -1.507179 -0.186532 6 6 0 -1.874345 -0.083222 -0.142856 7 6 0 -1.133467 0.753235 0.854174 8 6 0 -0.210069 0.055710 1.744995 9 6 0 0.011548 -1.280776 1.659786 10 1 0 -0.459268 -3.144534 0.604855 11 1 0 -2.057652 -2.107068 -0.937917 12 1 0 0.305112 0.651702 2.494392 13 1 0 0.706409 -1.762577 2.342781 14 6 0 -2.819945 0.400974 -0.979972 15 1 0 -3.127226 1.441155 -0.986644 16 1 0 -3.315345 -0.253123 -1.690951 17 6 0 -1.248342 2.097443 0.950927 18 1 0 -0.682402 2.648520 1.695481 19 1 0 -1.883893 2.684244 0.296908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.467812 0.000000 3 O 1.468072 2.524502 0.000000 4 C 3.795719 4.615328 3.397900 0.000000 5 C 4.142681 4.637572 3.594293 1.352910 0.000000 6 C 4.139643 4.153914 3.932879 2.468677 1.460902 7 C 3.647620 3.456200 3.991949 2.878093 2.523236 8 C 3.227658 3.464225 3.782151 2.437876 2.823297 9 C 3.314508 4.057672 3.506236 1.447162 2.429220 10 H 4.349535 5.379397 3.748485 1.085878 2.121011 11 H 4.891731 5.416225 4.068539 2.120354 1.086892 12 H 3.478801 3.555221 4.372439 3.429989 3.910571 13 H 3.622994 4.549997 3.935560 2.193293 3.399660 14 C 5.123962 4.903295 4.795661 3.672709 2.425140 15 H 5.580567 5.077430 5.442807 4.601293 3.437723 16 H 5.745484 5.660095 5.158058 3.986231 2.636194 17 C 4.224290 3.555504 4.815686 4.227939 3.791912 18 H 4.376415 3.614250 5.251461 4.840463 4.643914 19 H 4.910246 4.069759 5.359063 4.931176 4.232338 6 7 8 9 10 6 C 0.000000 7 C 1.497541 0.000000 8 C 2.520535 1.460400 0.000000 9 C 2.870582 2.469265 1.357413 0.000000 10 H 3.454438 3.963497 3.406403 2.192747 0.000000 11 H 2.182126 3.499577 3.910139 3.422339 2.451798 12 H 3.499317 2.184064 1.087297 2.125375 4.308832 13 H 3.957134 3.454042 2.122133 1.086944 2.507787 14 C 1.352542 2.516424 3.788945 4.220658 4.544789 15 H 2.146023 2.799450 4.229789 4.925891 5.538900 16 H 2.121779 3.500144 4.641534 4.832362 4.667779 17 C 2.518639 1.352572 2.424299 3.674529 5.312318 18 H 3.501803 2.122112 2.635946 3.990263 5.899044 19 H 2.802205 2.145338 3.436252 4.601251 6.008247 11 12 13 14 15 11 H 0.000000 12 H 4.997420 0.000000 13 H 4.303683 2.452095 0.000000 14 C 2.621666 4.679749 5.306300 0.000000 15 H 3.706244 4.951948 6.003810 1.084639 0.000000 16 H 2.363464 5.607451 5.892703 1.085704 1.844454 17 C 4.679810 2.624056 4.545114 3.012692 2.777607 18 H 5.607291 2.366584 4.669643 4.096169 3.824748 19 H 4.950924 3.708356 5.538003 2.778477 2.176845 16 17 18 19 16 H 0.000000 17 C 4.095995 0.000000 18 H 5.178787 1.085512 0.000000 19 H 3.824756 1.084436 1.844143 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 16 0 -2.320172 0.052023 0.134540 2 8 0 -2.085446 1.481703 0.369898 3 8 0 -1.962962 -0.902243 1.191428 4 6 0 0.806094 -2.026548 -0.425355 5 6 0 1.533956 -1.413020 0.535981 6 6 0 1.800921 0.023240 0.524937 7 6 0 1.173667 0.824101 -0.574064 8 6 0 0.414704 0.084977 -1.579270 9 6 0 0.239068 -1.259423 -1.513600 10 1 0 0.633753 -3.097927 -0.385653 11 1 0 1.954459 -1.988297 1.356693 12 1 0 -0.014165 0.656013 -2.399149 13 1 0 -0.332066 -1.772609 -2.282946 14 6 0 2.598277 0.549992 1.482082 15 1 0 2.858034 1.602303 1.522177 16 1 0 3.015405 -0.080067 2.261688 17 6 0 1.245022 2.171640 -0.666235 18 1 0 0.767130 2.695663 -1.488035 19 1 0 1.757201 2.787114 0.065110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2839876 0.7516832 0.6594225 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 666.6842749489 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.81D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004605 -0.003249 -0.001277 Ang= -0.66 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197755544 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0067 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 16 -0.000112234 -0.001013108 0.000802995 2 8 -0.000219423 0.000964875 -0.000274681 3 8 0.000067974 0.000111956 -0.000452170 4 6 -0.000335974 0.000040280 -0.000334042 5 6 0.000545042 -0.000366638 -0.000123937 6 6 -0.000168819 0.000217405 0.000091714 7 6 -0.000057436 -0.000280195 -0.000235974 8 6 -0.000061302 -0.000201915 0.000406015 9 6 0.000329851 0.000433802 0.000073844 10 1 0.000090298 0.000026055 0.000072433 11 1 -0.000246890 0.000063653 0.000124173 12 1 -0.000097925 0.000166411 -0.000104990 13 1 -0.000101644 -0.000149981 -0.000026803 14 6 -0.000011555 -0.000126936 0.000114401 15 1 -0.000075092 -0.000026276 -0.000020321 16 1 -0.000038361 0.000015656 -0.000081883 17 6 0.000454132 -0.000049242 -0.000050638 18 1 0.000019375 0.000107493 -0.000014107 19 1 0.000019982 0.000066705 0.000033970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013108 RMS 0.000290692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928956 RMS 0.000133701 Search for a local minimum. Step number 25 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 17 19 20 21 22 23 24 25 DE= -3.37D-05 DEPred=-6.36D-06 R= 5.30D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 6.2425D-01 4.4101D-01 Trust test= 5.30D+00 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00078 0.00271 0.00847 0.01601 0.01844 Eigenvalues --- 0.02176 0.02378 0.02432 0.02721 0.02827 Eigenvalues --- 0.02838 0.02843 0.02871 0.03309 0.03718 Eigenvalues --- 0.03915 0.04680 0.06505 0.08321 0.11041 Eigenvalues --- 0.14649 0.14841 0.15760 0.15995 0.16000 Eigenvalues --- 0.16005 0.16046 0.16386 0.18196 0.19498 Eigenvalues --- 0.20495 0.22278 0.27985 0.30768 0.32381 Eigenvalues --- 0.34597 0.34771 0.34827 0.34959 0.35002 Eigenvalues --- 0.35829 0.35943 0.35967 0.36101 0.46203 Eigenvalues --- 0.52598 0.53919 0.56420 0.57601 0.72355 Eigenvalues --- 1.08793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.70439362D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34769 -1.44362 -0.57927 0.89810 -0.22289 Iteration 1 RMS(Cart)= 0.02769706 RMS(Int)= 0.00024034 Iteration 2 RMS(Cart)= 0.00031330 RMS(Int)= 0.00006444 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77376 0.00093 0.00055 -0.00016 0.00045 2.77421 R2 2.77425 0.00020 0.00055 -0.00047 0.00012 2.77438 R3 6.89300 -0.00018 0.04446 0.00145 0.04579 6.93879 R4 6.09939 -0.00014 0.01600 0.00121 0.01726 6.11665 R5 6.53127 -0.00002 0.07543 0.01118 0.08662 6.61789 R6 6.79223 0.00008 0.03646 0.00279 0.03928 6.83151 R7 2.55663 -0.00021 -0.00029 -0.00006 -0.00030 2.55633 R8 2.73474 0.00026 0.00088 0.00004 0.00093 2.73566 R9 2.05201 -0.00001 -0.00004 0.00001 -0.00003 2.05198 R10 2.76071 0.00014 0.00012 0.00008 0.00024 2.76095 R11 2.05393 -0.00001 0.00003 -0.00002 0.00001 2.05394 R12 2.82994 0.00006 0.00027 -0.00021 0.00001 2.82995 R13 2.55593 0.00003 0.00026 -0.00004 0.00022 2.55616 R14 2.75976 0.00000 -0.00003 0.00012 0.00005 2.75980 R15 2.55599 0.00008 0.00046 -0.00004 0.00042 2.55641 R16 2.56514 -0.00012 -0.00004 -0.00011 -0.00018 2.56495 R17 2.05469 -0.00003 -0.00004 -0.00002 -0.00006 2.05464 R18 2.05403 -0.00002 -0.00002 0.00001 -0.00001 2.05402 R19 2.04967 0.00000 -0.00006 0.00004 -0.00003 2.04964 R20 2.05168 0.00006 0.00021 0.00000 0.00021 2.05190 R21 2.05132 0.00006 0.00019 -0.00002 0.00017 2.05149 R22 2.04929 0.00000 -0.00003 0.00002 -0.00001 2.04928 A1 2.07006 -0.00017 -0.00018 -0.00012 -0.00021 2.06985 A2 1.51046 0.00005 0.00660 0.00197 0.00861 1.51906 A3 1.61519 0.00012 -0.01030 -0.00080 -0.01115 1.60404 A4 1.75455 0.00018 -0.00718 0.00115 -0.00618 1.74838 A5 1.76993 -0.00016 0.00650 -0.00053 0.00593 1.77585 A6 2.09988 0.00005 0.00044 0.00009 0.00052 2.10040 A7 2.10231 0.00009 0.00001 0.00016 0.00017 2.10248 A8 2.08096 -0.00014 -0.00041 -0.00024 -0.00066 2.08030 A9 1.23513 -0.00001 -0.01390 -0.00053 -0.01442 1.22071 A10 1.61026 0.00006 0.00891 0.00146 0.01026 1.62052 A11 1.89012 0.00009 0.01066 0.00125 0.01193 1.90204 A12 2.13978 -0.00003 -0.00078 -0.00025 -0.00103 2.13875 A13 2.09980 0.00014 0.00033 0.00027 0.00063 2.10042 A14 2.04358 -0.00011 0.00042 -0.00003 0.00030 2.04389 A15 2.04291 -0.00006 0.00003 0.00000 -0.00018 2.04273 A16 2.07746 -0.00015 -0.00065 0.00043 -0.00014 2.07732 A17 2.16275 0.00021 0.00056 -0.00044 0.00020 2.16295 A18 1.71675 0.00004 0.01500 0.00277 0.01769 1.73444 A19 1.84902 -0.00015 -0.01263 -0.00384 -0.01644 1.83258 A20 1.87160 0.00004 0.01952 0.00483 0.02422 1.89582 A21 1.36354 0.00013 -0.01371 -0.00152 -0.01518 1.34836 A22 1.44930 -0.00027 -0.01107 -0.00428 -0.01522 1.43408 A23 2.03997 0.00009 0.00009 -0.00001 0.00002 2.03999 A24 2.16604 0.00020 0.00107 -0.00042 0.00079 2.16683 A25 2.07686 -0.00029 -0.00131 0.00040 -0.00102 2.07584 A26 1.42484 -0.00009 -0.01047 -0.00185 -0.01226 1.41258 A27 1.64239 0.00005 -0.01444 0.00012 -0.01428 1.62810 A28 2.13554 -0.00007 -0.00064 -0.00023 -0.00092 2.13463 A29 2.04677 -0.00007 -0.00106 0.00022 -0.00082 2.04595 A30 2.10087 0.00014 0.00177 0.00001 0.00162 2.10249 A31 2.10678 0.00000 0.00005 0.00007 0.00004 2.10683 A32 2.08044 -0.00017 -0.00069 -0.00018 -0.00082 2.07962 A33 2.09596 0.00016 0.00063 0.00011 0.00078 2.09674 A34 2.14741 0.00005 -0.00024 -0.00025 -0.00049 2.14692 A35 2.10439 0.00004 -0.00034 0.00022 -0.00012 2.10427 A36 2.03138 -0.00009 0.00058 0.00003 0.00061 2.03199 A37 2.10518 0.00007 -0.00013 0.00017 0.00004 2.10522 A38 2.14647 0.00005 -0.00025 -0.00023 -0.00049 2.14598 A39 2.03142 -0.00011 0.00037 0.00005 0.00041 2.03184 D1 -1.47462 -0.00019 -0.01367 -0.00687 -0.02045 -1.49508 D2 -0.26136 -0.00007 -0.00506 -0.00320 -0.00818 -0.26954 D3 0.12767 -0.00007 -0.01003 -0.00398 -0.01395 0.11372 D4 -0.09091 0.00011 0.01567 0.00652 0.02234 -0.06857 D5 -2.34504 -0.00007 0.01245 0.00726 0.01991 -2.32514 D6 2.94657 -0.00010 0.01146 0.00510 0.01643 2.96300 D7 -1.24014 0.00004 0.01503 0.00510 0.02024 -1.21989 D8 0.87895 0.00006 0.01068 0.00483 0.01534 0.89429 D9 2.97543 0.00020 0.01426 0.00483 0.01915 2.99457 D10 -1.26059 0.00014 0.00720 0.00483 0.01201 -1.24858 D11 0.90133 0.00009 0.00547 0.00408 0.00946 0.91079 D12 2.98771 0.00001 0.01190 0.00493 0.01695 3.00466 D13 1.38179 0.00007 0.00139 0.00134 0.00264 1.38443 D14 -0.01461 0.00000 -0.00044 -0.00028 -0.00071 -0.01532 D15 3.13477 0.00013 0.00658 0.00247 0.00901 -3.13940 D16 -1.75125 0.00003 -0.00281 0.00049 -0.00238 -1.75364 D17 3.13553 -0.00004 -0.00464 -0.00112 -0.00574 3.12980 D18 0.00173 0.00009 0.00238 0.00162 0.00399 0.00572 D19 -0.01305 0.00000 -0.00199 -0.00142 -0.00341 -0.01646 D20 3.12822 -0.00004 -0.00207 -0.00165 -0.00371 3.12451 D21 3.12010 0.00004 0.00216 -0.00058 0.00155 3.12165 D22 -0.02182 0.00000 0.00208 -0.00081 0.00125 -0.02057 D23 -1.14494 0.00003 0.02223 0.00409 0.02637 -1.11857 D24 2.00811 0.00002 0.02892 0.00560 0.03454 2.04265 D25 0.05109 0.00006 0.01163 0.00449 0.01610 0.06718 D26 -3.07904 0.00005 0.01832 0.00600 0.02426 -3.05478 D27 -3.09806 -0.00007 0.00483 0.00183 0.00667 -3.09139 D28 0.05500 -0.00008 0.01152 0.00334 0.01484 0.06983 D29 1.03382 -0.00010 -0.02257 -0.00556 -0.02819 1.00563 D30 1.42679 0.00007 -0.02622 -0.00631 -0.03264 1.39415 D31 -0.05961 -0.00012 -0.01986 -0.00689 -0.02674 -0.08635 D32 3.05443 -0.00017 -0.02616 -0.00848 -0.03467 3.01977 D33 -2.11985 -0.00009 -0.02962 -0.00714 -0.03680 -2.15665 D34 -1.72687 0.00008 -0.03327 -0.00789 -0.04125 -1.76813 D35 3.06990 -0.00011 -0.02691 -0.00847 -0.03535 3.03456 D36 -0.09923 -0.00016 -0.03322 -0.01007 -0.04328 -0.14251 D37 3.11602 -0.00003 -0.01177 -0.00333 -0.01509 3.10094 D38 -0.02525 -0.00002 -0.00978 -0.00231 -0.01207 -0.03733 D39 -0.01327 -0.00004 -0.00459 -0.00171 -0.00631 -0.01958 D40 3.12864 -0.00003 -0.00260 -0.00069 -0.00330 3.12534 D41 -1.76971 0.00002 0.00310 0.00089 0.00402 -1.76569 D42 1.37217 -0.00006 -0.01164 -0.00100 -0.01259 1.35958 D43 0.03610 0.00012 0.01859 0.00560 0.02416 0.06026 D44 -3.10521 0.00004 0.00385 0.00371 0.00756 -3.09765 D45 -3.07942 0.00016 0.02452 0.00713 0.03163 -3.04778 D46 0.06246 0.00007 0.00979 0.00523 0.01503 0.07750 D47 -1.18378 0.00009 0.00557 -0.00044 0.00509 -1.17869 D48 1.94122 0.00007 0.00394 -0.00129 0.00262 1.94384 D49 -1.28785 -0.00007 0.01178 0.00228 0.01405 -1.27380 D50 1.83716 -0.00009 0.01015 0.00143 0.01158 1.84873 D51 -3.14015 0.00004 -0.00449 -0.00067 -0.00513 3.13791 D52 -0.01515 0.00003 -0.00612 -0.00151 -0.00760 -0.02275 D53 -0.02665 0.00000 -0.01090 -0.00230 -0.01320 -0.03984 D54 3.09835 -0.00001 -0.01253 -0.00314 -0.01567 3.08269 D55 -1.57264 0.00001 -0.01575 -0.00044 -0.01619 -1.58884 D56 1.56927 0.00005 -0.01566 -0.00021 -0.01589 1.55338 D57 0.00079 -0.00006 -0.00768 -0.00144 -0.00910 -0.00831 D58 -3.14048 -0.00002 -0.00759 -0.00121 -0.00880 3.13390 D59 -3.14110 0.00003 0.00746 0.00051 0.00802 -3.13307 D60 0.00082 0.00007 0.00755 0.00074 0.00832 0.00914 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.125106 0.001800 NO RMS Displacement 0.027820 0.001200 NO Predicted change in Energy=-1.599478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.288347 0.113030 -0.301531 2 8 0 1.995946 1.537781 -0.500928 3 8 0 1.823607 -0.847471 -1.309934 4 6 0 -0.666034 -2.077119 0.648093 5 6 0 -1.552864 -1.505663 -0.198612 6 6 0 -1.889265 -0.084975 -0.143028 7 6 0 -1.140242 0.753828 0.845921 8 6 0 -0.221480 0.056350 1.741601 9 6 0 0.008963 -1.278042 1.648867 10 1 0 -0.449189 -3.139159 0.583722 11 1 0 -2.061179 -2.105975 -0.948669 12 1 0 0.293652 0.654032 2.489640 13 1 0 0.705796 -1.760067 2.329685 14 6 0 -2.859605 0.391927 -0.955859 15 1 0 -3.186350 1.426076 -0.942346 16 1 0 -3.357686 -0.262979 -1.664386 17 6 0 -1.236526 2.100794 0.926339 18 1 0 -0.668749 2.652364 1.669262 19 1 0 -1.856626 2.688801 0.258722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468050 0.000000 3 O 1.468136 2.524603 0.000000 4 C 3.798277 4.633993 3.397678 0.000000 5 C 4.169612 4.684869 3.615080 1.352752 0.000000 6 C 4.185305 4.225671 3.965915 2.467955 1.461030 7 C 3.671851 3.502037 3.999533 2.877198 2.523212 8 C 3.236794 3.484329 3.783006 2.438253 2.824339 9 C 3.306770 4.061844 3.497546 1.447651 2.429875 10 H 4.342178 5.387849 3.742106 1.085861 2.120956 11 H 4.925561 5.471535 4.099500 2.120593 1.086897 12 H 3.473057 3.552789 4.362572 3.430959 3.911598 13 H 3.596702 4.533504 3.915247 2.193215 3.399786 14 C 5.196859 5.009623 4.857360 3.671594 2.425251 15 H 5.666308 5.202261 5.513965 4.599333 3.437515 16 H 5.820348 5.766953 5.226190 3.985430 2.636312 17 C 4.228901 3.578122 4.801833 4.225853 3.791057 18 H 4.367683 3.612841 5.228411 4.838471 4.643252 19 H 4.912157 4.091971 5.339477 4.927790 4.230243 6 7 8 9 10 6 C 0.000000 7 C 1.497547 0.000000 8 C 2.520576 1.460425 0.000000 9 C 2.870116 2.468581 1.357316 0.000000 10 H 3.453986 3.962530 3.406437 2.192760 0.000000 11 H 2.182441 3.499593 3.911227 3.423180 2.452387 12 H 3.498885 2.183535 1.087266 2.126231 4.309598 13 H 3.956587 3.453850 2.122511 1.086939 2.506845 14 C 1.352660 2.516663 3.787955 4.219251 4.544115 15 H 2.145837 2.799352 4.227313 4.923075 5.537355 16 H 2.121904 3.500370 4.640960 4.831390 4.667521 17 C 2.519365 1.352796 2.423783 3.672850 5.309839 18 H 3.502439 2.122413 2.635255 3.988458 5.896468 19 H 2.802910 2.145258 3.435467 4.598780 6.004300 11 12 13 14 15 11 H 0.000000 12 H 4.998484 0.000000 13 H 4.303883 2.454246 0.000000 14 C 2.622412 4.677947 5.304522 0.000000 15 H 3.706944 4.948231 6.000541 1.084625 0.000000 16 H 2.364279 5.606167 5.891160 1.085816 1.844886 17 C 4.678954 2.622685 4.544034 3.016170 2.783709 18 H 5.606622 2.364860 4.668520 4.098864 3.829176 19 H 4.948688 3.706883 5.536003 2.785104 2.192077 16 17 18 19 16 H 0.000000 17 C 4.098609 0.000000 18 H 5.181005 1.085603 0.000000 19 H 3.829430 1.084430 1.844452 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 16 0 -2.337057 0.035949 0.139525 2 8 0 -2.135591 1.470263 0.378956 3 8 0 -1.961022 -0.912294 1.195392 4 6 0 0.807655 -2.014892 -0.436454 5 6 0 1.554448 -1.412869 0.517383 6 6 0 1.831845 0.021563 0.509424 7 6 0 1.177022 0.835670 -0.563461 8 6 0 0.410344 0.106793 -1.570330 9 6 0 0.229445 -1.237142 -1.511848 10 1 0 0.631731 -3.085900 -0.403492 11 1 0 1.990265 -1.997090 1.323668 12 1 0 -0.032366 0.688072 -2.375482 13 1 0 -0.353934 -1.743015 -2.276830 14 6 0 2.669863 0.533065 1.439897 15 1 0 2.949526 1.580548 1.471178 16 1 0 3.103193 -0.105773 2.203512 17 6 0 1.222855 2.186212 -0.626634 18 1 0 0.729372 2.719085 -1.433514 19 1 0 1.727155 2.794737 0.115908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2975752 0.7413280 0.6491476 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.4852005238 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.86D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005069 -0.003712 -0.002077 Ang= -0.76 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197788647 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0067 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 16 -0.000356954 -0.000865440 0.000483501 2 8 -0.000277239 0.000644310 -0.000110447 3 8 0.000212360 0.000244377 -0.000302151 4 6 -0.000198121 0.000043532 -0.000064121 5 6 0.000502468 -0.000172881 -0.000033775 6 6 -0.000364451 0.000194754 0.000191062 7 6 0.000066004 -0.000204675 -0.000300511 8 6 0.000311278 -0.000107528 -0.000049453 9 6 0.000109093 0.000211250 0.000111823 10 1 0.000109498 0.000013769 0.000033790 11 1 -0.000112849 0.000083189 0.000028765 12 1 -0.000214740 0.000012260 0.000124724 13 1 -0.000102813 -0.000108270 0.000022660 14 6 0.000140304 -0.000042850 0.000229152 15 1 -0.000052119 0.000055469 0.000001856 16 1 -0.000034290 0.000075162 -0.000037837 17 6 0.000299169 -0.000214112 -0.000231154 18 1 0.000020808 0.000085398 -0.000089699 19 1 -0.000057406 0.000052287 -0.000008188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865440 RMS 0.000232460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640945 RMS 0.000115224 Search for a local minimum. Step number 26 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 21 22 23 24 25 26 DE= -3.31D-05 DEPred=-1.60D-05 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 7.4168D-01 5.5977D-01 Trust test= 2.07D+00 RLast= 1.87D-01 DXMaxT set to 5.60D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00270 0.00651 0.01603 0.01833 Eigenvalues --- 0.02164 0.02357 0.02409 0.02660 0.02820 Eigenvalues --- 0.02838 0.02842 0.02870 0.03464 0.03635 Eigenvalues --- 0.03989 0.04722 0.06449 0.08126 0.10982 Eigenvalues --- 0.14568 0.14911 0.15701 0.15898 0.16000 Eigenvalues --- 0.16002 0.16033 0.16145 0.18097 0.18302 Eigenvalues --- 0.20471 0.22101 0.28112 0.30736 0.32410 Eigenvalues --- 0.34504 0.34749 0.34824 0.34959 0.35002 Eigenvalues --- 0.35844 0.35942 0.35967 0.36066 0.48825 Eigenvalues --- 0.52556 0.54539 0.56429 0.59694 0.66565 Eigenvalues --- 1.06537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.99960923D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.21280 -4.27322 1.61762 1.38039 -0.93759 Iteration 1 RMS(Cart)= 0.02500692 RMS(Int)= 0.00021067 Iteration 2 RMS(Cart)= 0.00026082 RMS(Int)= 0.00006755 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77421 0.00064 0.00164 -0.00059 0.00106 2.77527 R2 2.77438 -0.00005 0.00085 -0.00074 0.00010 2.77447 R3 6.93879 -0.00022 0.01459 -0.00570 0.00887 6.94766 R4 6.11665 -0.00012 0.00471 -0.00605 -0.00135 6.11531 R5 6.61789 -0.00016 0.04605 -0.00112 0.04495 6.66284 R6 6.83151 0.00011 0.01481 -0.00266 0.01216 6.84367 R7 2.55633 -0.00005 -0.00029 -0.00002 -0.00036 2.55597 R8 2.73566 0.00004 0.00078 0.00015 0.00089 2.73655 R9 2.05198 0.00001 0.00003 -0.00005 -0.00001 2.05197 R10 2.76095 0.00013 0.00071 -0.00039 0.00030 2.76124 R11 2.05394 -0.00001 -0.00004 0.00005 0.00002 2.05395 R12 2.82995 -0.00039 -0.00088 0.00007 -0.00076 2.82920 R13 2.55616 -0.00012 -0.00018 0.00006 -0.00012 2.55604 R14 2.75980 0.00009 0.00038 -0.00029 0.00013 2.75993 R15 2.55641 -0.00011 -0.00011 0.00019 0.00008 2.55649 R16 2.56495 -0.00012 -0.00063 0.00060 -0.00001 2.56495 R17 2.05464 -0.00001 -0.00004 0.00003 -0.00001 2.05463 R18 2.05402 0.00000 0.00000 -0.00003 -0.00002 2.05399 R19 2.04964 0.00007 0.00013 -0.00002 0.00011 2.04976 R20 2.05190 -0.00001 0.00006 0.00014 0.00020 2.05210 R21 2.05149 -0.00001 0.00003 0.00012 0.00015 2.05165 R22 2.04928 0.00007 0.00012 -0.00002 0.00010 2.04937 A1 2.06985 -0.00012 -0.00059 -0.00068 -0.00145 2.06840 A2 1.51906 0.00001 0.00635 0.00043 0.00672 1.52578 A3 1.60404 0.00013 -0.00545 -0.00049 -0.00598 1.59806 A4 1.74838 0.00019 0.00003 0.00148 0.00157 1.74995 A5 1.77585 -0.00019 0.00076 -0.00043 0.00028 1.77614 A6 2.10040 0.00001 0.00056 0.00001 0.00057 2.10098 A7 2.10248 0.00009 0.00087 -0.00034 0.00053 2.10301 A8 2.08030 -0.00011 -0.00144 0.00034 -0.00110 2.07919 A9 1.22071 0.00005 -0.00634 -0.00065 -0.00696 1.21375 A10 1.62052 0.00005 0.00704 0.00084 0.00789 1.62842 A11 1.90204 0.00001 0.00795 0.00059 0.00856 1.91061 A12 2.13875 0.00001 -0.00109 -0.00042 -0.00158 2.13717 A13 2.10042 0.00009 0.00166 -0.00024 0.00133 2.10175 A14 2.04389 -0.00010 -0.00073 0.00065 0.00002 2.04391 A15 2.04273 -0.00008 -0.00048 0.00030 -0.00015 2.04258 A16 2.07732 0.00032 0.00123 -0.00005 0.00119 2.07851 A17 2.16295 -0.00024 -0.00092 -0.00027 -0.00118 2.16177 A18 1.73444 0.00008 0.01205 0.00250 0.01458 1.74902 A19 1.83258 -0.00007 -0.01293 -0.00363 -0.01656 1.81601 A20 1.89582 0.00007 0.01832 0.00438 0.02276 1.91858 A21 1.34836 0.00011 -0.00773 -0.00130 -0.00909 1.33928 A22 1.43408 -0.00018 -0.01368 -0.00435 -0.01796 1.41612 A23 2.03999 0.00014 0.00002 0.00007 0.00006 2.04004 A24 2.16683 -0.00017 -0.00074 -0.00019 -0.00097 2.16586 A25 2.07584 0.00002 0.00052 0.00006 0.00068 2.07652 A26 1.41258 0.00000 -0.00784 -0.00178 -0.00965 1.40293 A27 1.62810 0.00011 -0.00410 0.00011 -0.00406 1.62405 A28 2.13463 -0.00005 -0.00091 -0.00072 -0.00169 2.13293 A29 2.04595 0.00000 -0.00030 0.00006 -0.00023 2.04572 A30 2.10249 0.00004 0.00079 0.00064 0.00171 2.10420 A31 2.10683 -0.00005 -0.00013 0.00035 0.00029 2.10712 A32 2.07962 -0.00008 -0.00124 0.00008 -0.00120 2.07842 A33 2.09674 0.00013 0.00138 -0.00044 0.00090 2.09765 A34 2.14692 -0.00003 -0.00052 -0.00057 -0.00109 2.14583 A35 2.10427 0.00011 0.00096 -0.00018 0.00079 2.10506 A36 2.03199 -0.00008 -0.00045 0.00075 0.00030 2.03229 A37 2.10522 0.00011 0.00101 -0.00010 0.00091 2.10613 A38 2.14598 -0.00003 -0.00049 -0.00062 -0.00111 2.14487 A39 2.03184 -0.00008 -0.00058 0.00072 0.00015 2.03198 D1 -1.49508 -0.00013 -0.01960 -0.00462 -0.02422 -1.51930 D2 -0.26954 -0.00004 -0.00905 -0.00305 -0.01209 -0.28163 D3 0.11372 -0.00003 -0.01235 -0.00343 -0.01588 0.09784 D4 -0.06857 0.00006 0.02114 0.00610 0.02715 -0.04142 D5 -2.32514 0.00024 0.02199 0.00668 0.02849 -2.29665 D6 2.96300 -0.00004 0.01480 0.00343 0.01847 2.98147 D7 -1.21989 -0.00001 0.01722 0.00411 0.02116 -1.19874 D8 0.89429 0.00007 0.01439 0.00399 0.01867 0.91296 D9 2.99457 0.00010 0.01680 0.00466 0.02136 3.01594 D10 -1.24858 0.00007 0.01370 0.00411 0.01778 -1.23080 D11 0.91079 0.00005 0.01070 0.00343 0.01411 0.92491 D12 3.00466 -0.00003 0.01537 0.00464 0.01983 3.02449 D13 1.38443 0.00007 0.00415 0.00045 0.00464 1.38907 D14 -0.01532 -0.00003 -0.00093 -0.00036 -0.00129 -0.01662 D15 -3.13940 0.00008 0.00990 0.00088 0.01081 -3.12859 D16 -1.75364 0.00005 0.00052 -0.00020 0.00035 -1.75329 D17 3.12980 -0.00005 -0.00456 -0.00102 -0.00559 3.12421 D18 0.00572 0.00006 0.00627 0.00023 0.00652 0.01223 D19 -0.01646 -0.00004 -0.00473 -0.00086 -0.00558 -0.02204 D20 3.12451 -0.00005 -0.00649 -0.00063 -0.00710 3.11741 D21 3.12165 -0.00002 -0.00114 -0.00022 -0.00134 3.12031 D22 -0.02057 -0.00003 -0.00290 0.00001 -0.00286 -0.02342 D23 -1.11857 0.00003 0.01845 0.00397 0.02238 -1.09619 D24 2.04265 0.00000 0.02380 0.00496 0.02875 2.07140 D25 0.06718 0.00012 0.01574 0.00384 0.01958 0.08677 D26 -3.05478 0.00009 0.02109 0.00483 0.02595 -3.02883 D27 -3.09139 0.00001 0.00524 0.00262 0.00787 -3.08352 D28 0.06983 -0.00002 0.01059 0.00362 0.01424 0.08408 D29 1.00563 -0.00008 -0.02231 -0.00512 -0.02735 0.97828 D30 1.39415 0.00006 -0.02481 -0.00537 -0.03017 1.36399 D31 -0.08635 -0.00014 -0.02449 -0.00598 -0.03049 -0.11684 D32 3.01977 -0.00018 -0.02955 -0.00789 -0.03745 2.98231 D33 -2.15665 -0.00003 -0.02794 -0.00616 -0.03402 -2.19068 D34 -1.76813 0.00010 -0.03045 -0.00642 -0.03684 -1.80497 D35 3.03456 -0.00010 -0.03013 -0.00703 -0.03717 2.99739 D36 -0.14251 -0.00014 -0.03518 -0.00894 -0.04413 -0.18664 D37 3.10094 0.00000 -0.01166 -0.00156 -0.01323 3.08771 D38 -0.03733 0.00000 -0.00877 -0.00237 -0.01115 -0.04848 D39 -0.01958 -0.00004 -0.00592 -0.00050 -0.00641 -0.02599 D40 3.12534 -0.00004 -0.00303 -0.00131 -0.00433 3.12101 D41 -1.76569 -0.00004 0.00315 0.00076 0.00394 -1.76176 D42 1.35958 0.00001 -0.00611 -0.00123 -0.00736 1.35223 D43 0.06026 0.00008 0.02026 0.00508 0.02536 0.08562 D44 -3.09765 0.00013 0.01100 0.00308 0.01406 -3.08358 D45 -3.04778 0.00012 0.02502 0.00689 0.03198 -3.01581 D46 0.07750 0.00017 0.01576 0.00490 0.02068 0.09818 D47 -1.17869 0.00002 0.00288 -0.00106 0.00186 -1.17682 D48 1.94384 0.00000 -0.00024 -0.00119 -0.00138 1.94246 D49 -1.27380 0.00002 0.01123 0.00116 0.01248 -1.26132 D50 1.84873 0.00000 0.00811 0.00103 0.00923 1.85796 D51 3.13791 0.00007 -0.00179 -0.00122 -0.00307 3.13484 D52 -0.02275 0.00005 -0.00491 -0.00135 -0.00631 -0.02906 D53 -0.03984 0.00003 -0.00693 -0.00317 -0.01017 -0.05002 D54 3.08269 0.00001 -0.01005 -0.00330 -0.01342 3.06927 D55 -1.58884 0.00009 -0.00587 -0.00065 -0.00644 -1.59528 D56 1.55338 0.00010 -0.00411 -0.00088 -0.00491 1.54847 D57 -0.00831 0.00002 -0.00562 -0.00167 -0.00730 -0.01562 D58 3.13390 0.00003 -0.00386 -0.00190 -0.00577 3.12813 D59 -3.13307 -0.00003 0.00400 0.00039 0.00438 -3.12870 D60 0.00914 -0.00002 0.00576 0.00016 0.00591 0.01506 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.092942 0.001800 NO RMS Displacement 0.025046 0.001200 NO Predicted change in Energy=-8.627668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.302580 0.106413 -0.270378 2 8 0 2.040971 1.539352 -0.457623 3 8 0 1.837900 -0.831227 -1.300174 4 6 0 -0.659961 -2.073972 0.632983 5 6 0 -1.549860 -1.504326 -0.211415 6 6 0 -1.899365 -0.087208 -0.142935 7 6 0 -1.142698 0.753594 0.837857 8 6 0 -0.231707 0.055857 1.741352 9 6 0 0.005738 -1.276838 1.642179 10 1 0 -0.435686 -3.134171 0.564007 11 1 0 -2.058910 -2.104298 -0.961260 12 1 0 0.278615 0.653940 2.492356 13 1 0 0.699976 -1.760532 2.324443 14 6 0 -2.892282 0.384064 -0.931309 15 1 0 -3.235533 1.412412 -0.896391 16 1 0 -3.393796 -0.269341 -1.638964 17 6 0 -1.220188 2.102844 0.898567 18 1 0 -0.650595 2.657602 1.637835 19 1 0 -1.824681 2.689369 0.215428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468610 0.000000 3 O 1.468188 2.524040 0.000000 4 C 3.787716 4.641182 3.394234 0.000000 5 C 4.176033 4.713668 3.621516 1.352562 0.000000 6 C 4.208333 4.274456 3.982451 2.466861 1.461187 7 C 3.676543 3.525824 3.995848 2.875785 2.522886 8 C 3.236082 3.493038 3.784319 2.438863 2.825774 9 C 3.293440 4.059837 3.494686 1.448121 2.430524 10 H 4.323851 5.386964 3.734691 1.085854 2.121098 11 H 4.938335 5.508072 4.113478 2.121223 1.086906 12 H 3.468273 3.548553 4.361235 3.432157 3.913031 13 H 3.575880 4.519668 3.911052 2.192878 3.399703 14 C 5.244093 5.088817 4.897716 3.670451 2.426183 15 H 5.724352 5.296236 5.562075 4.596458 3.437738 16 H 5.870512 5.848387 5.272679 3.986514 2.638785 17 C 4.214506 3.576581 4.774426 4.222580 3.788459 18 H 4.344087 3.589702 5.195810 4.837108 4.642204 19 H 4.893051 4.088863 5.301523 4.921417 4.224311 6 7 8 9 10 6 C 0.000000 7 C 1.497146 0.000000 8 C 2.520335 1.460494 0.000000 9 C 2.869019 2.467487 1.357311 0.000000 10 H 3.453419 3.961007 3.406468 2.192486 0.000000 11 H 2.182604 3.499115 3.912678 3.424231 2.453963 12 H 3.498237 2.183444 1.087263 2.127244 4.310283 13 H 3.955318 3.453435 2.123040 1.086927 2.505144 14 C 1.352596 2.515461 3.785432 4.216629 4.544097 15 H 2.145204 2.796715 4.221480 4.917544 5.535640 16 H 2.122404 3.499783 4.640161 4.830919 4.670198 17 C 2.518400 1.352837 2.424363 3.671254 5.306006 18 H 3.502079 2.123059 2.637283 3.988812 5.894398 19 H 2.800604 2.144702 3.435316 4.595308 5.997035 11 12 13 14 15 11 H 0.000000 12 H 4.999936 0.000000 13 H 4.304123 2.456708 0.000000 14 C 2.624376 4.674282 5.301277 0.000000 15 H 3.708894 4.940457 5.994128 1.084684 0.000000 16 H 2.368178 5.604182 5.889925 1.085923 1.845197 17 C 4.675730 2.624099 4.543768 3.016380 2.785711 18 H 5.604850 2.368185 4.670694 4.098126 3.828146 19 H 4.941528 3.708265 5.533847 2.787331 2.203920 16 17 18 19 16 H 0.000000 17 C 4.097670 0.000000 18 H 5.179726 1.085684 0.000000 19 H 3.828166 1.084482 1.844648 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 16 0 -2.341103 0.019534 0.143337 2 8 0 -2.171389 1.459569 0.376380 3 8 0 -1.952298 -0.913335 1.208307 4 6 0 0.805939 -2.005726 -0.440824 5 6 0 1.565667 -1.410294 0.506645 6 6 0 1.852465 0.022428 0.495538 7 6 0 1.172965 0.844241 -0.555341 8 6 0 0.405162 0.120923 -1.565456 9 6 0 0.222032 -1.222835 -1.510024 10 1 0 0.626272 -3.076187 -0.410630 11 1 0 2.014202 -1.999007 1.302633 12 1 0 -0.044413 0.707712 -2.362765 13 1 0 -0.366098 -1.726190 -2.273009 14 6 0 2.725509 0.525335 1.397977 15 1 0 3.020888 1.568889 1.414857 16 1 0 3.173923 -0.116365 2.150556 17 6 0 1.192193 2.196479 -0.590683 18 1 0 0.684540 2.737056 -1.383637 19 1 0 1.686244 2.798381 0.164122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3093483 0.7366058 0.6439387 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.1523520301 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.93D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002899 -0.003242 -0.002142 Ang= -0.56 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197832490 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0067 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 16 -0.000436489 -0.000241402 0.000032998 2 8 -0.000235303 0.000114365 0.000164313 3 8 0.000258624 0.000166157 -0.000131768 4 6 0.000037547 -0.000000384 0.000195150 5 6 0.000147410 0.000083622 0.000096052 6 6 -0.000380674 0.000090389 0.000189699 7 6 0.000123808 -0.000194945 -0.000233344 8 6 0.000405722 0.000084141 -0.000388058 9 6 -0.000113566 -0.000074072 0.000118754 10 1 0.000066899 -0.000005265 -0.000004643 11 1 0.000101741 0.000066454 -0.000088295 12 1 -0.000207331 -0.000111106 0.000203851 13 1 -0.000047707 -0.000028511 0.000046033 14 6 0.000130587 0.000045132 0.000160552 15 1 -0.000042907 0.000064485 0.000034604 16 1 -0.000000415 0.000075176 0.000017719 17 6 0.000255494 -0.000167659 -0.000288342 18 1 0.000002305 0.000013384 -0.000090406 19 1 -0.000065744 0.000020039 -0.000034870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436489 RMS 0.000165661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482401 RMS 0.000110973 Search for a local minimum. Step number 27 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 23 24 25 26 27 DE= -4.38D-05 DEPred=-8.63D-06 R= 5.08D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 9.4142D-01 4.7806D-01 Trust test= 5.08D+00 RLast= 1.59D-01 DXMaxT set to 5.60D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00259 0.00354 0.01530 0.01638 Eigenvalues --- 0.02150 0.02318 0.02413 0.02638 0.02822 Eigenvalues --- 0.02837 0.02843 0.02867 0.03256 0.03690 Eigenvalues --- 0.03903 0.04815 0.05331 0.08068 0.10894 Eigenvalues --- 0.14546 0.15022 0.15776 0.15932 0.16000 Eigenvalues --- 0.16001 0.16039 0.16376 0.18121 0.18690 Eigenvalues --- 0.20534 0.21645 0.28290 0.30629 0.32402 Eigenvalues --- 0.34563 0.34756 0.34825 0.34958 0.35002 Eigenvalues --- 0.35827 0.35942 0.35967 0.36104 0.46817 Eigenvalues --- 0.52870 0.54069 0.56423 0.57139 0.69501 Eigenvalues --- 1.05003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.25769968D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.05021 -4.13484 0.31570 1.47639 -0.70746 Iteration 1 RMS(Cart)= 0.05366432 RMS(Int)= 0.00093121 Iteration 2 RMS(Cart)= 0.00123840 RMS(Int)= 0.00021861 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00021861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77527 0.00011 0.00186 -0.00017 0.00195 2.77722 R2 2.77447 -0.00012 -0.00031 0.00025 0.00002 2.77449 R3 6.94766 -0.00022 -0.02413 -0.00724 -0.03195 6.91571 R4 6.11531 -0.00004 -0.01972 -0.01845 -0.03792 6.07738 R5 6.66284 -0.00027 0.03542 -0.00992 0.02563 6.68847 R6 6.84367 0.00013 -0.00456 -0.00162 -0.00601 6.83766 R7 2.55597 0.00012 -0.00047 0.00059 0.00012 2.55610 R8 2.73655 -0.00017 0.00111 -0.00062 0.00038 2.73693 R9 2.05197 0.00002 0.00003 0.00002 0.00005 2.05201 R10 2.76124 0.00006 0.00030 -0.00010 0.00029 2.76153 R11 2.05395 -0.00002 0.00004 -0.00011 -0.00007 2.05389 R12 2.82920 -0.00048 -0.00235 0.00003 -0.00231 2.82688 R13 2.55604 -0.00012 -0.00065 0.00021 -0.00044 2.55559 R14 2.75993 0.00007 0.00034 -0.00042 -0.00011 2.75982 R15 2.55649 -0.00016 -0.00040 0.00011 -0.00028 2.55621 R16 2.56495 -0.00005 0.00032 0.00020 0.00040 2.56534 R17 2.05463 -0.00002 0.00010 -0.00027 -0.00017 2.05446 R18 2.05399 0.00001 -0.00003 0.00009 0.00006 2.05405 R19 2.04976 0.00008 0.00037 -0.00004 0.00034 2.05009 R20 2.05210 -0.00006 0.00025 -0.00010 0.00015 2.05224 R21 2.05165 -0.00005 0.00015 -0.00010 0.00005 2.05170 R22 2.04937 0.00007 0.00029 -0.00003 0.00026 2.04964 A1 2.06840 0.00003 -0.00325 0.00031 -0.00330 2.06509 A2 1.52578 -0.00004 0.01006 -0.00274 0.00721 1.53300 A3 1.59806 0.00009 -0.00425 -0.00282 -0.00750 1.59056 A4 1.74995 0.00012 0.01182 -0.00091 0.01061 1.76056 A5 1.77614 -0.00016 -0.00652 0.00140 -0.00550 1.77064 A6 2.10098 -0.00004 0.00087 -0.00004 0.00086 2.10184 A7 2.10301 0.00006 0.00103 -0.00015 0.00086 2.10387 A8 2.07919 -0.00002 -0.00192 0.00019 -0.00174 2.07745 A9 1.21375 0.00010 -0.00273 -0.00587 -0.00842 1.20534 A10 1.62842 0.00003 0.01097 0.00366 0.01427 1.64268 A11 1.91061 -0.00008 0.00899 0.00222 0.01127 1.92188 A12 2.13717 0.00006 -0.00332 0.00005 -0.00354 2.13363 A13 2.10175 -0.00001 0.00272 -0.00028 0.00229 2.10404 A14 2.04391 -0.00006 0.00002 0.00023 0.00050 2.04440 A15 2.04258 -0.00011 -0.00019 -0.00077 -0.00175 2.04083 A16 2.07851 0.00045 0.00428 0.00031 0.00499 2.08351 A17 2.16177 -0.00034 -0.00435 0.00036 -0.00360 2.15818 A18 1.74902 0.00011 0.02226 0.00827 0.03028 1.77931 A19 1.81601 -0.00009 -0.02937 -0.00714 -0.03650 1.77951 A20 1.91858 0.00011 0.03866 0.01155 0.04995 1.96853 A21 1.33928 0.00005 -0.00877 -0.00542 -0.01420 1.32508 A22 1.41612 -0.00014 -0.03462 -0.00828 -0.04216 1.37396 A23 2.04004 0.00013 -0.00005 -0.00009 -0.00052 2.03952 A24 2.16586 -0.00025 -0.00450 0.00044 -0.00362 2.16224 A25 2.07652 0.00012 0.00413 -0.00047 0.00355 2.08007 A26 1.40293 0.00009 -0.01232 -0.00260 -0.01483 1.38810 A27 1.62405 0.00008 0.00628 -0.00395 0.00236 1.62641 A28 2.13293 0.00001 -0.00389 0.00001 -0.00420 2.12874 A29 2.04572 0.00006 0.00116 0.00074 0.00213 2.04785 A30 2.10420 -0.00007 0.00218 -0.00081 0.00168 2.10587 A31 2.10712 -0.00006 0.00091 -0.00026 0.00053 2.10765 A32 2.07842 0.00002 -0.00194 0.00047 -0.00142 2.07700 A33 2.09765 0.00005 0.00103 -0.00021 0.00088 2.09853 A34 2.14583 -0.00005 -0.00290 -0.00004 -0.00295 2.14288 A35 2.10506 0.00008 0.00250 -0.00056 0.00194 2.10699 A36 2.03229 -0.00003 0.00038 0.00059 0.00096 2.03325 A37 2.10613 0.00007 0.00253 -0.00045 0.00207 2.10820 A38 2.14487 -0.00005 -0.00295 -0.00026 -0.00322 2.14166 A39 2.03198 -0.00002 0.00031 0.00069 0.00099 2.03298 D1 -1.51930 -0.00002 -0.04754 -0.00036 -0.04763 -1.56693 D2 -0.28163 -0.00001 -0.02552 -0.00336 -0.02856 -0.31019 D3 0.09784 0.00001 -0.03003 -0.00397 -0.03414 0.06370 D4 -0.04142 0.00000 0.05328 0.00858 0.06202 0.02060 D5 -2.29665 0.00027 0.06085 0.00731 0.06829 -2.22836 D6 2.98147 0.00010 0.03538 0.00436 0.03989 3.02136 D7 -1.19874 0.00001 0.03763 0.00429 0.04180 -1.15694 D8 0.91296 0.00007 0.03640 0.00459 0.04132 0.95428 D9 3.01594 -0.00002 0.03865 0.00452 0.04322 3.05916 D10 -1.23080 0.00000 0.03780 0.00281 0.04030 -1.19050 D11 0.92491 0.00004 0.03007 0.00241 0.03206 0.95697 D12 3.02449 -0.00003 0.03786 0.00488 0.04237 3.06686 D13 1.38907 0.00004 0.01073 0.00040 0.01089 1.39996 D14 -0.01662 -0.00004 -0.00307 -0.00012 -0.00316 -0.01978 D15 -3.12859 -0.00001 0.01931 0.00003 0.01929 -3.10930 D16 -1.75329 0.00004 0.00460 -0.00085 0.00359 -1.74970 D17 3.12421 -0.00004 -0.00920 -0.00137 -0.01046 3.11375 D18 0.01223 -0.00001 0.01317 -0.00122 0.01199 0.02422 D19 -0.02204 -0.00006 -0.01371 -0.00343 -0.01710 -0.03915 D20 3.11741 -0.00003 -0.01668 -0.00178 -0.01835 3.09906 D21 3.12031 -0.00007 -0.00767 -0.00220 -0.00991 3.11039 D22 -0.02342 -0.00003 -0.01064 -0.00055 -0.01116 -0.03458 D23 -1.09619 0.00001 0.03478 0.01228 0.04700 -1.04919 D24 2.07140 -0.00003 0.04293 0.01615 0.05904 2.13044 D25 0.08677 0.00014 0.03943 0.00764 0.04696 0.13373 D26 -3.02883 0.00010 0.04759 0.01152 0.05900 -2.96982 D27 -3.08352 0.00011 0.01781 0.00749 0.02527 -3.05825 D28 0.08408 0.00007 0.02596 0.01137 0.03731 0.12139 D29 0.97828 -0.00002 -0.04677 -0.01239 -0.05916 0.91911 D30 1.36399 0.00003 -0.05029 -0.01235 -0.06301 1.30097 D31 -0.11684 -0.00013 -0.05836 -0.01151 -0.06987 -0.18671 D32 2.98231 -0.00017 -0.06910 -0.01467 -0.08389 2.89842 D33 -2.19068 0.00004 -0.05524 -0.01647 -0.07163 -2.26231 D34 -1.80497 0.00008 -0.05875 -0.01643 -0.07548 -1.88045 D35 2.99739 -0.00007 -0.06683 -0.01559 -0.08233 2.91505 D36 -0.18664 -0.00012 -0.07756 -0.01875 -0.09636 -0.28300 D37 3.08771 -0.00001 -0.02036 -0.00863 -0.02899 3.05872 D38 -0.04848 0.00002 -0.01750 -0.00480 -0.02230 -0.07078 D39 -0.02599 -0.00005 -0.01168 -0.00446 -0.01614 -0.04213 D40 3.12101 -0.00003 -0.00882 -0.00063 -0.00945 3.11156 D41 -1.76176 -0.00010 0.00534 -0.00182 0.00372 -1.75803 D42 1.35223 0.00001 -0.00495 -0.00455 -0.00940 1.34283 D43 0.08562 0.00003 0.04489 0.00870 0.05352 0.13913 D44 -3.08358 0.00015 0.03460 0.00597 0.04039 -3.04319 D45 -3.01581 0.00009 0.05522 0.01167 0.06703 -2.94878 D46 0.09818 0.00020 0.04493 0.00894 0.05390 0.15208 D47 -1.17682 -0.00002 -0.00088 0.00300 0.00214 -1.17469 D48 1.94246 -0.00004 -0.00740 0.00219 -0.00518 1.93728 D49 -1.26132 0.00008 0.02038 0.00627 0.02709 -1.23423 D50 1.85796 0.00007 0.01386 0.00546 0.01977 1.87773 D51 3.13484 0.00005 -0.00316 -0.00225 -0.00555 3.12929 D52 -0.02906 0.00003 -0.00968 -0.00306 -0.01287 -0.04193 D53 -0.05002 0.00000 -0.01418 -0.00546 -0.01997 -0.06999 D54 3.06927 -0.00001 -0.02070 -0.00627 -0.02730 3.04197 D55 -1.59528 0.00012 0.00132 -0.00444 -0.00281 -1.59809 D56 1.54847 0.00009 0.00433 -0.00610 -0.00155 1.54692 D57 -0.01562 0.00008 -0.00877 -0.00118 -0.00992 -0.02554 D58 3.12813 0.00004 -0.00576 -0.00285 -0.00866 3.11948 D59 -3.12870 -0.00004 0.00197 0.00161 0.00363 -3.12507 D60 0.01506 -0.00008 0.00498 -0.00006 0.00489 0.01995 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.196896 0.001800 NO RMS Displacement 0.053623 0.001200 NO Predicted change in Energy=-1.962731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.309840 0.095234 -0.205031 2 8 0 2.102755 1.542438 -0.355224 3 8 0 1.852220 -0.789519 -1.283640 4 6 0 -0.644723 -2.067177 0.602252 5 6 0 -1.538611 -1.500182 -0.239818 6 6 0 -1.916084 -0.091742 -0.143280 7 6 0 -1.141701 0.752857 0.818368 8 6 0 -0.250523 0.054213 1.740631 9 6 0 -0.002435 -1.275967 1.631376 10 1 0 -0.403620 -3.122894 0.521870 11 1 0 -2.044112 -2.098344 -0.993448 12 1 0 0.244176 0.649524 2.504060 13 1 0 0.681920 -1.763577 2.320847 14 6 0 -2.955004 0.368389 -0.876634 15 1 0 -3.329789 1.382951 -0.792198 16 1 0 -3.466599 -0.279999 -1.581801 17 6 0 -1.177066 2.105007 0.832510 18 1 0 -0.602456 2.668417 1.561321 19 1 0 -1.747671 2.683907 0.114396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469639 0.000000 3 O 1.468197 2.522449 0.000000 4 C 3.749289 4.636239 3.379900 0.000000 5 C 4.166190 4.746620 3.618334 1.352627 0.000000 6 C 4.230508 4.343561 3.998428 2.464654 1.461338 7 C 3.659637 3.539385 3.970002 2.871634 2.520611 8 C 3.216013 3.485016 3.778839 2.439589 2.827984 9 C 3.255641 4.040026 3.489082 1.448323 2.431352 10 H 4.271720 5.368103 3.713935 1.085878 2.121690 11 H 4.938652 5.555099 4.120514 2.122621 1.086870 12 H 3.451575 3.525211 4.359280 3.433290 3.915155 13 H 3.533463 4.484402 3.912891 2.192196 3.399579 14 C 5.314531 5.218350 4.961432 3.668308 2.429663 15 H 5.814498 5.452423 5.640422 4.588840 3.438880 16 H 5.950087 5.986942 5.351481 3.990874 2.647055 17 C 4.156222 3.533329 4.693926 4.212306 3.778623 18 H 4.268809 3.501305 5.106521 4.831919 4.636562 19 H 4.823552 4.043423 5.194074 4.901764 4.204257 6 7 8 9 10 6 C 0.000000 7 C 1.495922 0.000000 8 C 2.518832 1.460435 0.000000 9 C 2.865980 2.464758 1.357521 0.000000 10 H 3.452225 3.956529 3.406292 2.191595 0.000000 11 H 2.183032 3.496623 3.914799 3.425557 2.457052 12 H 3.496370 2.184695 1.087174 2.128359 4.310436 13 H 3.951781 3.451880 2.123785 1.086957 2.502490 14 C 1.352362 2.511755 3.776638 4.208525 4.544715 15 H 2.143449 2.789027 4.202695 4.900493 5.530992 16 H 2.123413 3.497535 4.636097 4.828756 4.678603 17 C 2.514760 1.352686 2.426710 3.667278 5.293927 18 H 3.499965 2.124179 2.643874 3.990375 5.887213 19 H 2.792666 2.142832 3.435314 4.585594 5.974232 11 12 13 14 15 11 H 0.000000 12 H 5.001960 0.000000 13 H 4.304401 2.459318 0.000000 14 C 2.632137 4.662926 5.291160 0.000000 15 H 3.716569 4.916956 5.973733 1.084863 0.000000 16 H 2.382438 5.597153 5.885734 1.086001 1.845966 17 C 4.664124 2.632952 4.542787 3.016302 2.791999 18 H 5.597073 2.383583 4.676438 4.094903 3.824895 19 H 4.917837 3.717077 5.527336 2.793101 2.239977 16 17 18 19 16 H 0.000000 17 C 4.093789 0.000000 18 H 5.174523 1.085713 0.000000 19 H 3.823158 1.084621 1.845359 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 16 0 -2.333686 -0.014117 0.150925 2 8 0 -2.222485 1.437007 0.355168 3 8 0 -1.924632 -0.904748 1.244110 4 6 0 0.797827 -1.989440 -0.439749 5 6 0 1.580085 -1.400552 0.493461 6 6 0 1.884823 0.028405 0.466483 7 6 0 1.152632 0.858431 -0.539865 8 6 0 0.387595 0.140679 -1.555946 9 6 0 0.205994 -1.203585 -1.502673 10 1 0 0.610298 -3.058525 -0.407763 11 1 0 2.049498 -1.992866 1.274551 12 1 0 -0.070045 0.731022 -2.345887 13 1 0 -0.385911 -1.706521 -2.263055 14 6 0 2.826977 0.521676 1.301895 15 1 0 3.150120 1.556994 1.276924 16 1 0 3.309579 -0.118997 2.034036 17 6 0 1.113006 2.210345 -0.517109 18 1 0 0.574618 2.763516 -1.280597 19 1 0 1.584112 2.797425 0.263786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3351570 0.7342507 0.6392863 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.7796909243 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.14D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.003177 -0.006792 -0.004587 Ang= -1.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197907746 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0067 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 16 -0.000095567 0.001015461 -0.000639028 2 8 -0.000216006 -0.000669462 0.000591898 3 8 0.000158613 -0.000182785 0.000032613 4 6 0.000185828 -0.000156411 0.000256687 5 6 -0.000487171 0.000333296 0.000246665 6 6 -0.000064565 -0.000074335 0.000289998 7 6 0.000088331 -0.000311512 -0.000088231 8 6 0.000182215 0.000339272 -0.000492994 9 6 -0.000322832 -0.000454531 0.000237714 10 1 -0.000067034 -0.000024319 -0.000050758 11 1 0.000390365 -0.000017900 -0.000266425 12 1 -0.000006493 -0.000078991 0.000094375 13 1 0.000023264 0.000079499 0.000034339 14 6 0.000047211 0.000184381 0.000077037 15 1 0.000105831 0.000099269 0.000042723 16 1 0.000025170 -0.000006944 0.000039088 17 6 0.000182096 0.000050132 -0.000324028 18 1 -0.000002230 -0.000056910 -0.000019287 19 1 -0.000127028 -0.000067209 -0.000062386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015461 RMS 0.000276042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699465 RMS 0.000162951 Search for a local minimum. Step number 28 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 26 27 28 DE= -7.53D-05 DEPred=-1.96D-05 R= 3.83D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 9.4142D-01 1.0074D+00 Trust test= 3.83D+00 RLast= 3.36D-01 DXMaxT set to 9.41D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00205 0.00303 0.01408 0.01623 Eigenvalues --- 0.02146 0.02314 0.02415 0.02622 0.02817 Eigenvalues --- 0.02838 0.02843 0.02860 0.02956 0.03705 Eigenvalues --- 0.03828 0.04591 0.05303 0.08078 0.10945 Eigenvalues --- 0.14497 0.14955 0.15780 0.15947 0.16000 Eigenvalues --- 0.16001 0.16034 0.16571 0.18095 0.19223 Eigenvalues --- 0.20523 0.21463 0.28066 0.30589 0.32430 Eigenvalues --- 0.34516 0.34755 0.34826 0.34958 0.35001 Eigenvalues --- 0.35809 0.35943 0.35968 0.36099 0.45193 Eigenvalues --- 0.52769 0.53699 0.56423 0.56968 0.67837 Eigenvalues --- 1.05894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.91140803D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12831 -0.77876 -0.01340 0.27109 0.39276 Iteration 1 RMS(Cart)= 0.03429269 RMS(Int)= 0.00054399 Iteration 2 RMS(Cart)= 0.00044094 RMS(Int)= 0.00038879 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00038879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77722 -0.00070 -0.00046 -0.00026 -0.00123 2.77598 R2 2.77449 0.00006 0.00009 0.00013 0.00000 2.77449 R3 6.91571 -0.00014 -0.05868 -0.00048 -0.05817 6.85755 R4 6.07738 0.00022 -0.02180 0.00724 -0.01495 6.06243 R5 6.68847 -0.00039 -0.11247 0.00507 -0.10755 6.58091 R6 6.83766 0.00018 -0.05027 0.00735 -0.04325 6.79441 R7 2.55610 0.00019 0.00047 -0.00001 0.00028 2.55638 R8 2.73693 -0.00016 -0.00128 0.00065 -0.00059 2.73634 R9 2.05201 0.00001 0.00005 -0.00005 0.00000 2.05201 R10 2.76153 -0.00006 -0.00023 -0.00027 -0.00076 2.76077 R11 2.05389 0.00001 -0.00004 0.00009 0.00005 2.05394 R12 2.82688 -0.00056 0.00006 -0.00021 0.00009 2.82698 R13 2.55559 -0.00013 -0.00023 0.00005 -0.00018 2.55542 R14 2.75982 -0.00004 -0.00010 -0.00039 -0.00029 2.75954 R15 2.55621 -0.00008 -0.00053 0.00029 -0.00023 2.55597 R16 2.56534 0.00022 0.00013 0.00038 0.00073 2.56607 R17 2.05446 0.00002 0.00003 0.00004 0.00007 2.05453 R18 2.05405 0.00000 0.00003 -0.00006 -0.00004 2.05402 R19 2.05009 0.00006 0.00002 -0.00003 -0.00001 2.05008 R20 2.05224 -0.00003 -0.00031 0.00022 -0.00009 2.05215 R21 2.05170 -0.00004 -0.00026 0.00016 -0.00009 2.05161 R22 2.04964 0.00007 0.00000 0.00003 0.00003 2.04967 A1 2.06509 0.00032 0.00060 0.00059 0.00112 2.06622 A2 1.53300 -0.00015 -0.01141 0.00038 -0.01114 1.52186 A3 1.59056 -0.00007 0.01439 0.00035 0.01531 1.60587 A4 1.76056 -0.00008 0.00765 0.00213 0.01076 1.77132 A5 1.77064 0.00000 -0.00762 -0.00203 -0.00914 1.76150 A6 2.10184 -0.00009 -0.00069 0.00010 -0.00059 2.10125 A7 2.10387 -0.00004 -0.00018 -0.00040 -0.00056 2.10332 A8 2.07745 0.00013 0.00084 0.00029 0.00117 2.07862 A9 1.20534 0.00019 0.01862 0.00292 0.02135 1.22668 A10 1.64268 -0.00012 -0.01346 -0.00160 -0.01431 1.62837 A11 1.92188 -0.00018 -0.01567 -0.00229 -0.01806 1.90382 A12 2.13363 0.00003 0.00145 -0.00056 0.00109 2.13472 A13 2.10404 -0.00016 -0.00086 -0.00011 -0.00095 2.10309 A14 2.04440 0.00013 -0.00046 0.00071 0.00037 2.04477 A15 2.04083 0.00005 -0.00002 0.00030 0.00177 2.04260 A16 2.08351 0.00050 0.00011 0.00016 -0.00039 2.08311 A17 2.15818 -0.00055 0.00005 -0.00046 -0.00106 2.15711 A18 1.77931 0.00011 -0.02312 0.00079 -0.02180 1.75751 A19 1.77951 -0.00012 0.02151 -0.00423 0.01715 1.79666 A20 1.96853 0.00016 -0.03171 0.00268 -0.02820 1.94032 A21 1.32508 -0.00004 0.01973 0.00106 0.02051 1.34558 A22 1.37396 -0.00007 0.02006 -0.00453 0.01426 1.38823 A23 2.03952 0.00007 -0.00010 0.00004 0.00047 2.03999 A24 2.16224 -0.00032 -0.00068 -0.00020 -0.00184 2.16040 A25 2.08007 0.00025 0.00104 0.00009 0.00178 2.08185 A26 1.38810 0.00026 0.01612 0.00058 0.01629 1.40439 A27 1.62641 -0.00004 0.01808 -0.00070 0.01732 1.64373 A28 2.12874 0.00000 0.00137 -0.00051 0.00136 2.13009 A29 2.04785 0.00011 0.00102 -0.00040 0.00035 2.04820 A30 2.10587 -0.00011 -0.00224 0.00079 -0.00121 2.10466 A31 2.10765 -0.00007 -0.00020 0.00003 0.00025 2.10789 A32 2.07700 0.00012 0.00112 0.00003 0.00095 2.07795 A33 2.09853 -0.00006 -0.00093 -0.00006 -0.00119 2.09734 A34 2.14288 -0.00015 0.00081 -0.00068 0.00014 2.14302 A35 2.10699 0.00004 0.00005 -0.00006 -0.00001 2.10699 A36 2.03325 0.00010 -0.00086 0.00076 -0.00010 2.03316 A37 2.10820 0.00003 -0.00015 0.00003 -0.00012 2.10808 A38 2.14166 -0.00014 0.00079 -0.00063 0.00017 2.14182 A39 2.03298 0.00011 -0.00060 0.00062 0.00004 2.03301 D1 -1.56693 0.00021 0.02737 -0.00525 0.02148 -1.54544 D2 -0.31019 0.00005 0.01102 -0.00284 0.00739 -0.30280 D3 0.06370 0.00006 0.01851 -0.00350 0.01477 0.07847 D4 0.02060 -0.00008 -0.02967 0.00526 -0.02514 -0.00454 D5 -2.22836 0.00028 -0.02682 0.00701 -0.02086 -2.24922 D6 3.02136 0.00027 -0.02154 0.00519 -0.01613 3.00524 D7 -1.15694 0.00016 -0.02649 0.00609 -0.02072 -1.17766 D8 0.95428 -0.00002 -0.02039 0.00438 -0.01565 0.93863 D9 3.05916 -0.00013 -0.02534 0.00528 -0.02024 3.03892 D10 -1.19050 -0.00014 -0.01623 0.00509 -0.01087 -1.20137 D11 0.95697 -0.00009 -0.01276 0.00467 -0.00747 0.94950 D12 3.06686 -0.00005 -0.02259 0.00401 -0.01869 3.04817 D13 1.39996 -0.00008 -0.00356 0.00023 -0.00283 1.39713 D14 -0.01978 -0.00005 0.00110 -0.00002 0.00105 -0.01873 D15 -3.10930 -0.00016 -0.01206 -0.00093 -0.01282 -3.12213 D16 -1.74970 -0.00004 0.00292 -0.00051 0.00273 -1.74696 D17 3.11375 -0.00001 0.00757 -0.00077 0.00662 3.12036 D18 0.02422 -0.00012 -0.00558 -0.00168 -0.00725 0.01697 D19 -0.03915 -0.00007 0.00450 -0.00057 0.00389 -0.03526 D20 3.09906 0.00003 0.00508 0.00037 0.00530 3.10436 D21 3.11039 -0.00011 -0.00189 0.00016 -0.00159 3.10880 D22 -0.03458 -0.00001 -0.00132 0.00111 -0.00018 -0.03477 D23 -1.04919 -0.00003 -0.03455 -0.00023 -0.03492 -1.08411 D24 2.13044 -0.00008 -0.04485 -0.00035 -0.04524 2.08520 D25 0.13373 0.00011 -0.02146 0.00232 -0.01893 0.11479 D26 -2.96982 0.00007 -0.03176 0.00220 -0.02925 -2.99908 D27 -3.05825 0.00021 -0.00870 0.00318 -0.00554 -3.06379 D28 0.12139 0.00017 -0.01901 0.00306 -0.01586 0.10553 D29 0.91911 0.00013 0.03710 -0.00049 0.03683 0.95594 D30 1.30097 0.00001 0.04287 -0.00144 0.04226 1.34324 D31 -0.18671 -0.00005 0.03538 -0.00397 0.03136 -0.15535 D32 2.89842 -0.00011 0.04576 -0.00550 0.04047 2.93889 D33 -2.26231 0.00020 0.04797 -0.00035 0.04765 -2.21466 D34 -1.88045 0.00008 0.05373 -0.00129 0.05308 -1.82736 D35 2.91505 0.00002 0.04625 -0.00383 0.04218 2.95723 D36 -0.28300 -0.00004 0.05663 -0.00536 0.05129 -0.23170 D37 3.05872 0.00009 0.01898 0.00077 0.01970 3.07841 D38 -0.07078 0.00004 0.01572 -0.00112 0.01455 -0.05623 D39 -0.04213 0.00003 0.00792 0.00062 0.00859 -0.03354 D40 3.11156 -0.00002 0.00466 -0.00127 0.00344 3.11500 D41 -1.75803 -0.00023 -0.00541 0.00000 -0.00576 -1.76379 D42 1.34283 -0.00010 0.01596 -0.00348 0.01214 1.35496 D43 0.13913 -0.00007 -0.03184 0.00349 -0.02819 0.11095 D44 -3.04319 0.00006 -0.01046 0.00001 -0.01029 -3.05348 D45 -2.94878 0.00000 -0.04162 0.00496 -0.03675 -2.98553 D46 0.15208 0.00013 -0.02025 0.00147 -0.01885 0.13322 D47 -1.17469 -0.00011 -0.00656 -0.00369 -0.01012 -1.18481 D48 1.93728 -0.00009 -0.00328 -0.00300 -0.00616 1.93112 D49 -1.23423 0.00016 -0.01838 -0.00082 -0.01947 -1.25370 D50 1.87773 0.00018 -0.01510 -0.00013 -0.01551 1.86222 D51 3.12929 0.00002 0.00658 -0.00113 0.00538 3.13467 D52 -0.04193 0.00004 0.00986 -0.00045 0.00934 -0.03259 D53 -0.06999 -0.00004 0.01714 -0.00270 0.01465 -0.05534 D54 3.04197 -0.00002 0.02041 -0.00201 0.01862 3.06059 D55 -1.59809 0.00014 0.02088 0.00171 0.02241 -1.57568 D56 1.54692 0.00004 0.02030 0.00075 0.02098 1.56790 D57 -0.02554 0.00014 0.01191 -0.00126 0.01054 -0.01500 D58 3.11948 0.00004 0.01133 -0.00222 0.00912 3.12859 D59 -3.12507 0.00000 -0.01015 0.00236 -0.00796 -3.13303 D60 0.01995 -0.00009 -0.01073 0.00140 -0.00939 0.01056 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.148653 0.001800 NO RMS Displacement 0.034329 0.001200 NO Predicted change in Energy=-3.043690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.270536 0.106471 -0.251624 2 8 0 2.024091 1.546385 -0.406018 3 8 0 1.816096 -0.797466 -1.315573 4 6 0 -0.649769 -2.074502 0.624575 5 6 0 -1.535863 -1.504317 -0.223797 6 6 0 -1.897294 -0.091178 -0.141693 7 6 0 -1.132849 0.750781 0.830242 8 6 0 -0.237565 0.051716 1.747959 9 6 0 -0.000699 -1.281609 1.647689 10 1 0 -0.417132 -3.132515 0.549603 11 1 0 -2.037586 -2.101533 -0.980732 12 1 0 0.257499 0.645629 2.512291 13 1 0 0.681024 -1.768870 2.339978 14 6 0 -2.907809 0.380121 -0.906785 15 1 0 -3.260068 1.404553 -0.848781 16 1 0 -3.415420 -0.267258 -1.615672 17 6 0 -1.189863 2.101760 0.862330 18 1 0 -0.618508 2.664796 1.593910 19 1 0 -1.778302 2.680571 0.158656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468988 0.000000 3 O 1.468199 2.522735 0.000000 4 C 3.748673 4.617626 3.387548 0.000000 5 C 4.133290 4.691829 3.595447 1.352778 0.000000 6 C 4.173962 4.257786 3.958043 2.465170 1.460937 7 C 3.628857 3.482470 3.962053 2.873654 2.521683 8 C 3.208100 3.462476 3.784688 2.439817 2.827478 9 C 3.269964 4.039187 3.509424 1.448010 2.430799 10 H 4.284455 5.363291 3.730769 1.085878 2.121493 11 H 4.895589 5.489519 4.082103 2.122210 1.086896 12 H 3.461537 3.528277 4.377704 3.433033 3.914663 13 H 3.572094 4.509461 3.949059 2.192494 3.399635 14 C 5.226795 5.092600 4.885601 3.670012 2.428954 15 H 5.712198 5.304573 5.552857 4.592196 3.438752 16 H 5.859215 5.860106 5.266872 3.991700 2.645821 17 C 4.146858 3.499521 4.710049 4.217747 3.781954 18 H 4.277569 3.497697 5.136112 4.837513 4.639731 19 H 4.815331 4.007920 5.214383 4.909316 4.209315 6 7 8 9 10 6 C 0.000000 7 C 1.495971 0.000000 8 C 2.519108 1.460284 0.000000 9 C 2.866372 2.465885 1.357908 0.000000 10 H 3.452318 3.958661 3.406996 2.192045 0.000000 11 H 2.182933 3.497695 3.914372 3.424877 2.455752 12 H 3.497091 2.184814 1.087210 2.128015 4.310643 13 H 3.952350 3.452258 2.123400 1.086939 2.504180 14 C 1.352268 2.511003 3.779645 4.211647 4.545674 15 H 2.143441 2.787759 4.208177 4.906253 5.533783 16 H 2.123282 3.497003 4.638375 4.831020 4.678445 17 C 2.513463 1.352562 2.427733 3.671251 5.300240 18 H 3.499000 2.123956 2.645191 3.994832 5.894060 19 H 2.790513 2.142832 3.436660 4.590856 5.983109 11 12 13 14 15 11 H 0.000000 12 H 5.001551 0.000000 13 H 4.304489 2.457412 0.000000 14 C 2.630849 4.666878 5.295221 0.000000 15 H 3.715443 4.924027 5.980887 1.084856 0.000000 16 H 2.380366 5.600337 5.889216 1.085951 1.845863 17 C 4.667245 2.633922 4.545926 3.007515 2.774842 18 H 5.600040 2.384920 4.680042 4.088290 3.812190 19 H 4.922799 3.718208 5.532086 2.775432 2.199723 16 17 18 19 16 H 0.000000 17 C 4.087278 0.000000 18 H 5.169243 1.085664 0.000000 19 H 3.810262 1.084638 1.845352 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 16 0 -2.312861 0.000751 0.150295 2 8 0 -2.164837 1.449260 0.344811 3 8 0 -1.923911 -0.894163 1.247316 4 6 0 0.800860 -2.003832 -0.431893 5 6 0 1.558971 -1.400056 0.511891 6 6 0 1.847685 0.031783 0.483252 7 6 0 1.144673 0.846481 -0.555964 8 6 0 0.391968 0.114649 -1.570993 9 6 0 0.220549 -1.231023 -1.510197 10 1 0 0.620964 -3.073998 -0.392981 11 1 0 2.010260 -1.981226 1.311843 12 1 0 -0.051744 0.693003 -2.377623 13 1 0 -0.355809 -1.743413 -2.276163 14 6 0 2.743655 0.544938 1.356486 15 1 0 3.042390 1.587808 1.346851 16 1 0 3.208674 -0.085220 2.108780 17 6 0 1.129329 2.198903 -0.567961 18 1 0 0.608129 2.741754 -1.350477 19 1 0 1.606761 2.797440 0.200316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3146523 0.7466669 0.6516423 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.0917774455 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.01D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006011 0.003772 0.001422 Ang= 0.83 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197918923 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0067 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 16 0.000292408 0.000312026 -0.000130973 2 8 -0.000216428 0.000070029 0.000294746 3 8 -0.000057302 -0.000184899 -0.000096599 4 6 -0.000003533 -0.000081579 0.000043729 5 6 -0.000135632 0.000053917 0.000217494 6 6 -0.000165391 0.000129247 -0.000106122 7 6 -0.000076000 -0.000252969 -0.000010198 8 6 -0.000272295 -0.000041097 -0.000162734 9 6 -0.000076858 0.000040089 0.000156062 10 1 -0.000020708 -0.000011501 0.000026550 11 1 0.000154317 0.000014204 -0.000077574 12 1 0.000140734 0.000016933 -0.000130763 13 1 0.000024742 0.000010969 -0.000014054 14 6 -0.000140293 -0.000119127 -0.000123488 15 1 -0.000155147 -0.000125939 0.000012920 16 1 0.000046689 0.000028630 0.000006580 17 6 0.000549098 0.000119160 0.000046640 18 1 -0.000070118 -0.000034056 0.000017309 19 1 0.000181718 0.000055965 0.000030474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549098 RMS 0.000147793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577953 RMS 0.000138955 Search for a local minimum. Step number 29 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 24 25 26 27 28 29 DE= -1.12D-05 DEPred=-3.04D-05 R= 3.67D-01 Trust test= 3.67D-01 RLast= 2.27D-01 DXMaxT set to 9.41D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 ITU= -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00129 0.00345 0.01136 0.01629 Eigenvalues --- 0.02082 0.02179 0.02355 0.02419 0.02693 Eigenvalues --- 0.02836 0.02838 0.02859 0.02959 0.03600 Eigenvalues --- 0.03798 0.04249 0.05398 0.08018 0.10871 Eigenvalues --- 0.14620 0.14890 0.15745 0.15888 0.16000 Eigenvalues --- 0.16003 0.16042 0.16193 0.18238 0.18867 Eigenvalues --- 0.20536 0.21566 0.28309 0.30900 0.32646 Eigenvalues --- 0.34729 0.34779 0.34882 0.34969 0.35005 Eigenvalues --- 0.35831 0.35947 0.35967 0.36197 0.47198 Eigenvalues --- 0.52526 0.53721 0.56427 0.57474 0.65797 Eigenvalues --- 1.04605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.90777834D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.20909 1.22986 -1.53804 0.12341 0.97568 Iteration 1 RMS(Cart)= 0.00489642 RMS(Int)= 0.00041431 Iteration 2 RMS(Cart)= 0.00000974 RMS(Int)= 0.00041422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77598 -0.00001 0.00023 -0.00010 -0.00044 2.77555 R2 2.77449 0.00022 -0.00022 0.00039 -0.00005 2.77445 R3 6.85755 -0.00001 -0.02244 -0.00114 -0.02248 6.83507 R4 6.06243 0.00012 -0.02018 0.00939 -0.01120 6.05123 R5 6.58091 -0.00023 -0.03760 0.00355 -0.03423 6.54668 R6 6.79441 0.00012 -0.02013 0.00909 -0.01140 6.78301 R7 2.55638 -0.00001 0.00052 -0.00010 0.00025 2.55663 R8 2.73634 -0.00010 -0.00124 0.00085 -0.00033 2.73602 R9 2.05201 0.00000 0.00007 -0.00005 0.00001 2.05203 R10 2.76077 0.00004 0.00016 -0.00022 -0.00032 2.76045 R11 2.05394 -0.00002 -0.00010 0.00010 0.00000 2.05394 R12 2.82698 0.00034 -0.00027 -0.00016 -0.00019 2.82678 R13 2.55542 0.00017 -0.00014 0.00007 -0.00007 2.55535 R14 2.75954 -0.00012 -0.00001 -0.00039 -0.00021 2.75933 R15 2.55597 0.00012 -0.00044 0.00036 -0.00008 2.55589 R16 2.56607 -0.00010 -0.00021 0.00033 0.00034 2.56642 R17 2.05453 -0.00002 -0.00006 0.00005 -0.00001 2.05452 R18 2.05402 0.00000 0.00009 -0.00008 0.00000 2.05402 R19 2.05008 -0.00007 0.00006 -0.00005 0.00002 2.05010 R20 2.05215 -0.00004 -0.00029 0.00024 -0.00005 2.05210 R21 2.05161 -0.00004 -0.00024 0.00017 -0.00007 2.05154 R22 2.04967 -0.00009 -0.00001 0.00002 0.00001 2.04968 A1 2.06622 0.00015 -0.00054 0.00072 0.00024 2.06646 A2 1.52186 -0.00011 -0.00381 -0.00020 -0.00406 1.51780 A3 1.60587 -0.00007 0.00206 0.00071 0.00343 1.60930 A4 1.77132 -0.00012 0.00045 0.00286 0.00434 1.77566 A5 1.76150 0.00003 -0.00128 -0.00272 -0.00340 1.75810 A6 2.10125 -0.00005 -0.00030 0.00017 -0.00014 2.10111 A7 2.10332 0.00003 0.00006 -0.00036 -0.00026 2.10305 A8 2.07862 0.00002 0.00017 0.00019 0.00040 2.07902 A9 1.22668 0.00009 0.00113 0.00406 0.00498 1.23166 A10 1.62837 0.00001 -0.00110 -0.00204 -0.00234 1.62603 A11 1.90382 -0.00007 -0.00181 -0.00298 -0.00492 1.89890 A12 2.13472 0.00016 0.00033 -0.00065 -0.00007 2.13465 A13 2.10309 -0.00008 -0.00031 -0.00002 -0.00026 2.10284 A14 2.04477 -0.00008 -0.00040 0.00069 0.00040 2.04518 A15 2.04260 -0.00020 -0.00184 0.00035 0.00012 2.04272 A16 2.08311 -0.00038 0.00133 -0.00002 0.00059 2.08371 A17 2.15711 0.00058 0.00037 -0.00033 -0.00068 2.15643 A18 1.75751 0.00010 -0.00275 0.00089 -0.00129 1.75622 A19 1.79666 -0.00038 0.00466 -0.00537 -0.00080 1.79586 A20 1.94032 0.00016 -0.00442 0.00328 -0.00028 1.94004 A21 1.34558 0.00002 0.00235 0.00178 0.00388 1.34946 A22 1.38823 -0.00037 0.00480 -0.00592 -0.00251 1.38572 A23 2.03999 -0.00005 -0.00068 0.00001 -0.00006 2.03992 A24 2.16040 0.00046 0.00016 -0.00012 -0.00098 2.15942 A25 2.08185 -0.00041 0.00040 0.00004 0.00107 2.08291 A26 1.40439 0.00013 0.00318 0.00112 0.00389 1.40828 A27 1.64373 -0.00014 0.00573 -0.00100 0.00470 1.64843 A28 2.13009 0.00014 -0.00016 -0.00048 -0.00005 2.13004 A29 2.04820 -0.00004 0.00171 -0.00060 0.00081 2.04901 A30 2.10466 -0.00010 -0.00176 0.00099 -0.00067 2.10399 A31 2.10789 0.00000 -0.00033 -0.00002 0.00006 2.10795 A32 2.07795 0.00001 0.00075 -0.00011 0.00043 2.07838 A33 2.09734 0.00000 -0.00042 0.00014 -0.00049 2.09685 A34 2.14302 0.00017 0.00027 -0.00063 -0.00035 2.14267 A35 2.10699 -0.00009 0.00012 -0.00005 0.00008 2.10707 A36 2.03316 -0.00008 -0.00042 0.00069 0.00028 2.03343 A37 2.10808 -0.00009 -0.00004 0.00007 0.00004 2.10813 A38 2.14182 0.00016 0.00015 -0.00056 -0.00040 2.14143 A39 2.03301 -0.00007 -0.00016 0.00050 0.00036 2.03337 D1 -1.54544 0.00013 0.00868 -0.00573 0.00227 -1.54318 D2 -0.30280 -0.00003 0.00289 -0.00352 -0.00151 -0.30431 D3 0.07847 -0.00003 0.00439 -0.00421 0.00001 0.07848 D4 -0.00454 -0.00002 -0.00453 0.00635 0.00110 -0.00344 D5 -2.24922 -0.00040 -0.00427 0.00837 0.00310 -2.24612 D6 3.00524 0.00018 -0.00606 0.00609 0.00013 3.00537 D7 -1.17766 0.00010 -0.00827 0.00723 -0.00129 -1.17894 D8 0.93863 0.00006 -0.00498 0.00524 0.00049 0.93911 D9 3.03892 -0.00003 -0.00718 0.00638 -0.00093 3.03799 D10 -1.20137 0.00002 -0.00497 0.00625 0.00159 -1.19977 D11 0.94950 0.00017 -0.00476 0.00567 0.00161 0.95110 D12 3.04817 0.00007 -0.00496 0.00474 -0.00027 3.04791 D13 1.39713 -0.00004 -0.00066 0.00038 0.00024 1.39737 D14 -0.01873 -0.00003 -0.00010 -0.00016 -0.00028 -0.01901 D15 -3.12213 -0.00005 -0.00207 -0.00100 -0.00290 -3.12502 D16 -1.74696 -0.00003 0.00135 -0.00055 0.00115 -1.74582 D17 3.12036 -0.00003 0.00191 -0.00109 0.00063 3.12099 D18 0.01697 -0.00004 -0.00006 -0.00193 -0.00199 0.01498 D19 -0.03526 -0.00003 -0.00112 -0.00088 -0.00205 -0.03731 D20 3.10436 0.00001 -0.00083 0.00023 -0.00077 3.10359 D21 3.10880 -0.00004 -0.00313 0.00004 -0.00294 3.10585 D22 -0.03477 0.00000 -0.00284 0.00116 -0.00166 -0.03643 D23 -1.08411 -0.00001 -0.00208 -0.00049 -0.00271 -1.08682 D24 2.08520 -0.00001 -0.00360 -0.00049 -0.00412 2.08108 D25 0.11479 0.00007 -0.00164 0.00315 0.00173 0.11652 D26 -2.99908 0.00007 -0.00316 0.00316 0.00031 -2.99877 D27 -3.06379 0.00008 0.00032 0.00396 0.00425 -3.05954 D28 0.10553 0.00009 -0.00121 0.00396 0.00283 0.10836 D29 0.95594 0.00004 0.00247 -0.00039 0.00225 0.95819 D30 1.34324 0.00003 0.00392 -0.00139 0.00344 1.34667 D31 -0.15535 -0.00005 0.00413 -0.00505 -0.00097 -0.15632 D32 2.93889 -0.00015 0.00615 -0.00672 -0.00033 2.93856 D33 -2.21466 0.00002 0.00418 -0.00039 0.00375 -2.21091 D34 -1.82736 0.00000 0.00562 -0.00139 0.00494 -1.82242 D35 2.95723 -0.00008 0.00584 -0.00505 0.00054 2.95777 D36 -0.23170 -0.00017 0.00786 -0.00672 0.00117 -0.23053 D37 3.07841 -0.00013 0.00096 0.00041 0.00131 3.07972 D38 -0.05623 -0.00004 0.00274 -0.00154 0.00115 -0.05508 D39 -0.03354 -0.00011 -0.00067 0.00040 -0.00022 -0.03376 D40 3.11500 -0.00002 0.00111 -0.00154 -0.00038 3.11462 D41 -1.76379 -0.00016 -0.00205 -0.00029 -0.00276 -1.76655 D42 1.35496 -0.00019 0.00664 -0.00471 0.00155 1.35651 D43 0.11095 0.00003 -0.00566 0.00421 -0.00128 0.10966 D44 -3.05348 -0.00001 0.00303 -0.00021 0.00302 -3.05046 D45 -2.98553 0.00010 -0.00752 0.00580 -0.00183 -2.98737 D46 0.13322 0.00006 0.00117 0.00139 0.00247 0.13570 D47 -1.18481 0.00004 0.00193 -0.00441 -0.00234 -1.18715 D48 1.93112 0.00002 0.00156 -0.00380 -0.00210 1.92901 D49 -1.25370 -0.00005 -0.00013 -0.00098 -0.00146 -1.25516 D50 1.86222 -0.00007 -0.00050 -0.00037 -0.00122 1.86100 D51 3.13467 -0.00001 0.00169 -0.00111 0.00052 3.13519 D52 -0.03259 -0.00004 0.00132 -0.00051 0.00076 -0.03184 D53 -0.05534 -0.00010 0.00370 -0.00282 0.00114 -0.05420 D54 3.06059 -0.00013 0.00333 -0.00222 0.00138 3.06196 D55 -1.57568 -0.00001 0.00392 0.00261 0.00630 -1.56938 D56 1.56790 -0.00005 0.00363 0.00149 0.00501 1.57291 D57 -0.01500 0.00003 0.00421 -0.00128 0.00282 -0.01218 D58 3.12859 -0.00001 0.00392 -0.00241 0.00152 3.13011 D59 -3.13303 0.00006 -0.00475 0.00329 -0.00164 -3.13467 D60 0.01056 0.00002 -0.00504 0.00217 -0.00294 0.00762 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.032201 0.001800 NO RMS Displacement 0.004895 0.001200 NO Predicted change in Energy=-1.540453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.260308 0.109224 -0.255497 2 8 0 2.007051 1.548280 -0.404579 3 8 0 1.808433 -0.793440 -1.321583 4 6 0 -0.649604 -2.075826 0.626943 5 6 0 -1.533863 -1.504856 -0.223027 6 6 0 -1.894406 -0.091645 -0.141276 7 6 0 -1.129726 0.750136 0.830470 8 6 0 -0.235981 0.050733 1.749253 9 6 0 -0.001785 -1.283395 1.650962 10 1 0 -0.417275 -3.133889 0.551623 11 1 0 -2.032651 -2.101363 -0.982458 12 1 0 0.257417 0.643420 2.515605 13 1 0 0.677896 -1.770809 2.345152 14 6 0 -2.903309 0.381175 -0.907490 15 1 0 -3.253455 1.406369 -0.849998 16 1 0 -3.411410 -0.265458 -1.616665 17 6 0 -1.186604 2.101116 0.860907 18 1 0 -0.615137 2.665016 1.591679 19 1 0 -1.775381 2.678750 0.156537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468756 0.000000 3 O 1.468174 2.522696 0.000000 4 C 3.744427 4.610423 3.388689 0.000000 5 C 4.123354 4.678961 3.589413 1.352912 0.000000 6 C 4.161135 4.240289 3.949261 2.465090 1.460767 7 C 3.616963 3.464354 3.955596 2.873674 2.521542 8 C 3.202172 3.451497 3.784481 2.439860 2.827410 9 C 3.269716 4.034731 3.514680 1.447837 2.430668 10 H 4.282368 5.358581 3.733682 1.085885 2.121462 11 H 4.883100 5.474763 4.071805 2.122178 1.086897 12 H 3.460627 3.522423 4.381122 3.432787 3.914573 13 H 3.577978 4.510435 3.959585 2.192610 3.399729 14 C 5.211716 5.072148 4.873573 3.670221 2.429194 15 H 5.695401 5.281237 5.539338 4.592066 3.438796 16 H 5.844789 5.841106 5.254770 3.992341 2.646416 17 C 4.134634 3.479442 4.702337 4.217814 3.781341 18 H 4.267589 3.479657 5.130469 4.838129 4.639510 19 H 4.801980 3.987431 5.204293 4.908630 4.207726 6 7 8 9 10 6 C 0.000000 7 C 1.495868 0.000000 8 C 2.518878 1.460174 0.000000 9 C 2.866077 2.465909 1.358089 0.000000 10 H 3.452141 3.958661 3.407199 2.192146 0.000000 11 H 2.183041 3.497574 3.914305 3.424673 2.455393 12 H 3.497095 2.185231 1.087205 2.127771 4.310510 13 H 3.952045 3.452090 2.123271 1.086940 2.504822 14 C 1.352230 2.510424 3.779168 4.211331 4.545883 15 H 2.143209 2.786546 4.207018 4.905404 5.533751 16 H 2.123273 3.496567 4.638182 4.831059 4.679126 17 C 2.512679 1.352520 2.428357 3.671907 5.300265 18 H 3.498405 2.123913 2.646331 3.996207 5.894758 19 H 2.788897 2.142570 3.437000 4.591028 5.982250 11 12 13 14 15 11 H 0.000000 12 H 5.001468 0.000000 13 H 4.304570 2.456493 0.000000 14 C 2.631855 4.666533 5.294879 0.000000 15 H 3.716462 4.922966 5.979880 1.084864 0.000000 16 H 2.381963 5.600179 5.889356 1.085924 1.846004 17 C 4.666328 2.635925 4.546554 3.005411 2.771595 18 H 5.599455 2.387853 4.681474 4.086258 3.808766 19 H 4.920668 3.720220 5.532375 2.771863 2.194714 16 17 18 19 16 H 0.000000 17 C 4.085192 0.000000 18 H 5.167233 1.085627 0.000000 19 H 3.806468 1.084645 1.845531 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 16 0 -2.306106 0.000320 0.151495 2 8 0 -2.153028 1.449181 0.337544 3 8 0 -1.920047 -0.889833 1.253366 4 6 0 0.801791 -2.005966 -0.428615 5 6 0 1.555847 -1.397774 0.515775 6 6 0 1.841607 0.034411 0.483697 7 6 0 1.138441 0.844964 -0.558503 8 6 0 0.389686 0.108946 -1.573270 9 6 0 0.223042 -1.237421 -1.510567 10 1 0 0.623662 -3.076314 -0.386520 11 1 0 2.003781 -1.975522 1.320080 12 1 0 -0.051938 0.683276 -2.383903 13 1 0 -0.349407 -1.752814 -2.277451 14 6 0 2.733968 0.552736 1.357516 15 1 0 3.029015 1.596639 1.345586 16 1 0 3.199395 -0.073856 2.112494 17 6 0 1.120850 2.197294 -0.572711 18 1 0 0.599572 2.738026 -1.356588 19 1 0 1.596814 2.797520 0.195170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3126682 0.7501734 0.6546707 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.6084658472 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.01D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001553 0.000067 -0.000361 Ang= 0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197920056 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0067 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 16 0.000510629 0.000068242 0.000043769 2 8 -0.000239249 0.000379171 0.000185964 3 8 -0.000151943 -0.000218243 -0.000165877 4 6 -0.000116036 -0.000080274 -0.000082215 5 6 0.000010299 -0.000070128 0.000184431 6 6 -0.000127574 0.000217494 -0.000186384 7 6 -0.000167370 -0.000263644 0.000005924 8 6 -0.000457016 -0.000187504 0.000029092 9 6 0.000014438 0.000204428 0.000140444 10 1 -0.000009526 -0.000004841 0.000056462 11 1 0.000052926 0.000014067 -0.000007714 12 1 0.000204192 0.000100623 -0.000237459 13 1 0.000015466 -0.000021362 -0.000034615 14 6 -0.000175625 -0.000197804 -0.000152228 15 1 -0.000200751 -0.000169140 -0.000007331 16 1 0.000037364 0.000030660 -0.000014604 17 6 0.000633223 0.000120695 0.000156652 18 1 -0.000081697 -0.000009731 0.000034023 19 1 0.000248250 0.000087291 0.000051666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633223 RMS 0.000185924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822705 RMS 0.000183786 Search for a local minimum. Step number 30 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 24 25 26 27 28 29 30 DE= -1.13D-06 DEPred=-1.54D-06 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.5833D+00 1.4753D-01 Trust test= 7.35D-01 RLast= 4.92D-02 DXMaxT set to 9.41D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 ITU= -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00164 0.00330 0.01083 0.01612 Eigenvalues --- 0.01868 0.02158 0.02336 0.02420 0.02691 Eigenvalues --- 0.02834 0.02838 0.02866 0.02966 0.03457 Eigenvalues --- 0.03820 0.04202 0.05324 0.07987 0.10734 Eigenvalues --- 0.13914 0.14747 0.15428 0.15785 0.15997 Eigenvalues --- 0.16001 0.16013 0.16072 0.18229 0.19084 Eigenvalues --- 0.20466 0.21444 0.28310 0.30839 0.32710 Eigenvalues --- 0.34692 0.34745 0.34851 0.34963 0.35003 Eigenvalues --- 0.35818 0.35947 0.35967 0.36142 0.45943 Eigenvalues --- 0.52537 0.53704 0.56439 0.57039 0.66400 Eigenvalues --- 1.03443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.52266038D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.25906 -2.21130 1.41695 -1.89003 1.42532 Iteration 1 RMS(Cart)= 0.02132098 RMS(Int)= 0.00026835 Iteration 2 RMS(Cart)= 0.00018691 RMS(Int)= 0.00023319 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77555 0.00027 0.00002 0.00022 -0.00008 2.77547 R2 2.77445 0.00033 -0.00019 0.00037 0.00005 2.77449 R3 6.83507 0.00005 -0.00039 0.00175 0.00198 6.83705 R4 6.05123 0.00012 -0.01557 0.01282 -0.00301 6.04822 R5 6.54668 -0.00017 0.00715 0.00393 0.01098 6.55766 R6 6.78301 0.00011 0.00670 0.01272 0.01923 6.80224 R7 2.55663 -0.00010 0.00062 -0.00027 0.00022 2.55686 R8 2.73602 -0.00003 -0.00094 0.00088 -0.00002 2.73599 R9 2.05203 0.00000 0.00006 -0.00005 0.00001 2.05204 R10 2.76045 0.00009 0.00003 0.00000 -0.00013 2.76032 R11 2.05394 -0.00003 -0.00010 0.00011 0.00000 2.05394 R12 2.82678 0.00054 -0.00033 -0.00042 -0.00061 2.82617 R13 2.55535 0.00023 0.00005 -0.00004 0.00001 2.55535 R14 2.75933 -0.00015 -0.00023 -0.00032 -0.00044 2.75889 R15 2.55589 0.00017 -0.00012 0.00023 0.00011 2.55600 R16 2.56642 -0.00017 -0.00007 0.00017 0.00026 2.56668 R17 2.05452 -0.00002 -0.00014 0.00015 0.00000 2.05452 R18 2.05402 0.00000 0.00010 -0.00011 -0.00001 2.05401 R19 2.05010 -0.00010 0.00003 0.00001 0.00004 2.05014 R20 2.05210 -0.00003 -0.00019 0.00023 0.00003 2.05213 R21 2.05154 -0.00003 -0.00019 0.00016 -0.00003 2.05151 R22 2.04968 -0.00012 -0.00003 0.00004 0.00001 2.04969 A1 2.06646 0.00009 -0.00023 0.00017 -0.00003 2.06642 A2 1.51780 -0.00010 -0.00073 -0.00097 -0.00172 1.51608 A3 1.60930 -0.00009 -0.00522 0.00044 -0.00443 1.60487 A4 1.77566 -0.00014 -0.00209 0.00252 0.00100 1.77666 A5 1.75810 0.00004 0.00146 -0.00265 -0.00085 1.75725 A6 2.10111 -0.00004 -0.00003 0.00012 0.00006 2.10117 A7 2.10305 0.00006 -0.00016 -0.00012 -0.00025 2.10280 A8 2.07902 -0.00002 0.00016 0.00000 0.00019 2.07921 A9 1.23166 0.00007 -0.00806 0.00452 -0.00367 1.22799 A10 1.62603 0.00002 0.00606 -0.00179 0.00474 1.63078 A11 1.89890 -0.00001 0.00404 -0.00270 0.00129 1.90018 A12 2.13465 0.00016 -0.00052 -0.00059 -0.00098 2.13368 A13 2.10284 -0.00005 -0.00024 0.00008 -0.00013 2.10271 A14 2.04518 -0.00012 0.00035 0.00050 0.00100 2.04617 A15 2.04272 -0.00023 -0.00214 0.00015 -0.00107 2.04165 A16 2.08371 -0.00060 0.00174 0.00024 0.00158 2.08528 A17 2.15643 0.00082 0.00017 -0.00040 -0.00063 2.15580 A18 1.75622 0.00009 0.01242 0.00161 0.01440 1.77062 A19 1.79586 -0.00044 -0.01070 -0.00601 -0.01675 1.77911 A20 1.94004 0.00015 0.01726 0.00388 0.02164 1.96168 A21 1.34946 0.00005 -0.00829 0.00210 -0.00632 1.34315 A22 1.38572 -0.00045 -0.01074 -0.00646 -0.01792 1.36779 A23 2.03992 -0.00008 -0.00085 0.00004 -0.00049 2.03944 A24 2.15942 0.00065 0.00022 -0.00028 -0.00059 2.15883 A25 2.08291 -0.00058 0.00033 0.00019 0.00084 2.08375 A26 1.40828 0.00010 -0.00375 0.00192 -0.00202 1.40626 A27 1.64843 -0.00018 -0.00369 -0.00127 -0.00499 1.64344 A28 2.13004 0.00015 -0.00090 -0.00046 -0.00106 2.12898 A29 2.04901 -0.00010 0.00200 -0.00082 0.00098 2.04999 A30 2.10399 -0.00006 -0.00135 0.00122 -0.00003 2.10396 A31 2.10795 0.00002 -0.00033 -0.00006 -0.00013 2.10783 A32 2.07838 -0.00004 0.00069 -0.00030 0.00026 2.07864 A33 2.09685 0.00002 -0.00036 0.00036 -0.00013 2.09672 A34 2.14267 0.00023 -0.00040 -0.00057 -0.00097 2.14170 A35 2.10707 -0.00011 -0.00011 0.00026 0.00016 2.10723 A36 2.03343 -0.00012 0.00046 0.00032 0.00079 2.03422 A37 2.10813 -0.00011 -0.00017 0.00033 0.00017 2.10830 A38 2.14143 0.00023 -0.00057 -0.00047 -0.00104 2.14039 A39 2.03337 -0.00012 0.00067 0.00014 0.00082 2.03419 D1 -1.54318 0.00011 -0.00522 -0.00465 -0.01022 -1.55339 D2 -0.30431 -0.00005 -0.00497 -0.00348 -0.00887 -0.31319 D3 0.07848 -0.00006 -0.00729 -0.00435 -0.01166 0.06681 D4 -0.00344 0.00000 0.01546 0.00662 0.02166 0.01822 D5 -2.24612 -0.00057 0.01489 0.00876 0.02314 -2.22298 D6 3.00537 0.00013 0.00773 0.00544 0.01332 3.01868 D7 -1.17894 0.00009 0.00738 0.00685 0.01404 -1.16490 D8 0.93911 0.00007 0.00810 0.00534 0.01366 0.95277 D9 3.03799 0.00003 0.00774 0.00675 0.01438 3.05237 D10 -1.19977 0.00006 0.00574 0.00638 0.01235 -1.18743 D11 0.95110 0.00022 0.00392 0.00569 0.01007 0.96117 D12 3.04791 0.00009 0.00889 0.00476 0.01352 3.06143 D13 1.39737 -0.00003 0.00144 0.00038 0.00215 1.39952 D14 -0.01901 -0.00003 -0.00098 -0.00076 -0.00176 -0.02077 D15 -3.12502 0.00000 0.00212 -0.00044 0.00176 -3.12326 D16 -1.74582 -0.00004 0.00001 -0.00033 -0.00009 -1.74590 D17 3.12099 -0.00003 -0.00241 -0.00147 -0.00400 3.11699 D18 0.01498 -0.00001 0.00068 -0.00115 -0.00048 0.01450 D19 -0.03731 -0.00002 -0.00628 -0.00143 -0.00773 -0.04504 D20 3.10359 0.00000 -0.00442 -0.00048 -0.00499 3.09860 D21 3.10585 -0.00001 -0.00488 -0.00073 -0.00552 3.10034 D22 -0.03643 0.00001 -0.00303 0.00022 -0.00278 -0.03921 D23 -1.08682 -0.00001 0.01979 0.00027 0.01997 -1.06685 D24 2.08108 0.00001 0.02435 0.00030 0.02463 2.10570 D25 0.11652 0.00005 0.01412 0.00461 0.01886 0.13538 D26 -2.99877 0.00007 0.01868 0.00465 0.02352 -2.97525 D27 -3.05954 0.00003 0.01115 0.00430 0.01542 -3.04411 D28 0.10836 0.00005 0.01571 0.00433 0.02008 0.12844 D29 0.95819 0.00002 -0.02075 -0.00093 -0.02157 0.93661 D30 1.34667 0.00006 -0.02220 -0.00190 -0.02358 1.32310 D31 -0.15632 -0.00005 -0.02008 -0.00625 -0.02636 -0.18268 D32 2.93856 -0.00015 -0.02456 -0.00758 -0.03201 2.90656 D33 -2.21091 -0.00002 -0.02544 -0.00095 -0.02640 -2.23731 D34 -1.82242 0.00001 -0.02689 -0.00192 -0.02841 -1.85083 D35 2.95777 -0.00010 -0.02477 -0.00627 -0.03119 2.92658 D36 -0.23053 -0.00020 -0.02925 -0.00760 -0.03684 -0.26737 D37 3.07972 -0.00017 -0.01172 0.00026 -0.01149 3.06823 D38 -0.05508 -0.00006 -0.00688 -0.00181 -0.00872 -0.06380 D39 -0.03376 -0.00013 -0.00682 0.00029 -0.00650 -0.04026 D40 3.11462 -0.00002 -0.00198 -0.00179 -0.00374 3.11089 D41 -1.76655 -0.00015 -0.00187 -0.00095 -0.00303 -1.76958 D42 1.35651 -0.00024 -0.00349 -0.00490 -0.00859 1.34792 D43 0.10966 0.00005 0.01396 0.00437 0.01842 0.12808 D44 -3.05046 -0.00004 0.01233 0.00042 0.01286 -3.03760 D45 -2.98737 0.00011 0.01826 0.00565 0.02385 -2.96351 D46 0.13570 0.00002 0.01664 0.00170 0.01830 0.15399 D47 -1.18715 0.00008 0.00503 -0.00365 0.00148 -1.18566 D48 1.92901 0.00005 0.00278 -0.00366 -0.00078 1.92823 D49 -1.25516 -0.00011 0.01151 -0.00019 0.01115 -1.24401 D50 1.86100 -0.00014 0.00926 -0.00020 0.00888 1.86988 D51 3.13519 -0.00002 -0.00267 -0.00071 -0.00342 3.13177 D52 -0.03184 -0.00005 -0.00493 -0.00072 -0.00568 -0.03752 D53 -0.05420 -0.00011 -0.00730 -0.00207 -0.00924 -0.06344 D54 3.06196 -0.00014 -0.00955 -0.00208 -0.01151 3.05046 D55 -1.56938 -0.00005 -0.00552 0.00301 -0.00262 -1.57200 D56 1.57291 -0.00007 -0.00740 0.00204 -0.00539 1.56752 D57 -0.01218 -0.00001 -0.00069 -0.00053 -0.00129 -0.01347 D58 3.13011 -0.00003 -0.00256 -0.00149 -0.00406 3.12605 D59 -3.13467 0.00008 0.00096 0.00356 0.00442 -3.13024 D60 0.00762 0.00006 -0.00091 0.00260 0.00166 0.00928 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.077121 0.001800 NO RMS Displacement 0.021330 0.001200 NO Predicted change in Energy=-3.076688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.271475 0.109446 -0.231453 2 8 0 2.030920 1.552274 -0.363768 3 8 0 1.822831 -0.775388 -1.313763 4 6 0 -0.647132 -2.074193 0.616507 5 6 0 -1.532491 -1.503580 -0.232746 6 6 0 -1.902893 -0.093600 -0.141078 7 6 0 -1.129952 0.749675 0.822304 8 6 0 -0.243410 0.049793 1.747313 9 6 0 -0.007349 -1.284020 1.647284 10 1 0 -0.409657 -3.130782 0.536600 11 1 0 -2.026395 -2.099030 -0.996190 12 1 0 0.247081 0.641641 2.516175 13 1 0 0.669706 -1.772052 2.343593 14 6 0 -2.929853 0.374402 -0.885972 15 1 0 -3.291994 1.394252 -0.810224 16 1 0 -3.442062 -0.271351 -1.593019 17 6 0 -1.169070 2.101627 0.835057 18 1 0 -0.594972 2.667459 1.562240 19 1 0 -1.744265 2.676963 0.117698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468716 0.000000 3 O 1.468199 2.522658 0.000000 4 C 3.742403 4.613476 3.393162 0.000000 5 C 4.131830 4.696096 3.599590 1.353030 0.000000 6 C 4.180280 4.270056 3.964977 2.464471 1.460700 7 C 3.618011 3.470165 3.950636 2.872229 2.520383 8 C 3.200581 3.447708 3.784239 2.439883 2.827602 9 C 3.265646 4.030315 3.517964 1.447825 2.430798 10 H 4.275214 5.357061 3.735737 1.085892 2.121423 11 H 4.892226 5.494887 4.082820 2.122210 1.086898 12 H 3.454108 3.507906 4.377144 3.432799 3.914770 13 H 3.568832 4.498206 3.962233 2.192756 3.399893 14 C 5.249039 5.125364 4.908465 3.669315 2.430255 15 H 5.739155 5.343942 5.578739 4.589223 3.439006 16 H 5.885862 5.898322 5.296332 3.992979 2.648621 17 C 4.116258 3.461056 4.673983 4.213983 3.777538 18 H 4.239963 3.442159 5.096112 4.835327 4.636646 19 H 4.779144 3.968471 5.166428 4.901631 4.200548 6 7 8 9 10 6 C 0.000000 7 C 1.495545 0.000000 8 C 2.518028 1.459943 0.000000 9 C 2.865035 2.465105 1.358229 0.000000 10 H 3.451590 3.957070 3.407275 2.192260 0.000000 11 H 2.183625 3.496520 3.914497 3.424726 2.455157 12 H 3.496278 2.185656 1.087205 2.127880 4.310592 13 H 3.950830 3.451405 2.123311 1.086934 2.505274 14 C 1.352235 2.509717 3.775783 4.208180 4.545483 15 H 2.142677 2.784790 4.200290 4.899120 5.531522 16 H 2.123386 3.496016 4.635981 4.829318 4.680502 17 C 2.512042 1.352577 2.428802 3.670410 5.295648 18 H 3.497913 2.124053 2.647645 3.995837 5.891170 19 H 2.787139 2.142029 3.436602 4.587580 5.973823 11 12 13 14 15 11 H 0.000000 12 H 5.001668 0.000000 13 H 4.304652 2.456483 0.000000 14 C 2.635574 4.662503 5.290953 0.000000 15 H 3.720127 4.914917 5.972195 1.084886 0.000000 16 H 2.387620 5.597214 5.886905 1.085941 1.846488 17 C 4.661973 2.638788 4.545565 3.007591 2.777433 18 H 5.595887 2.392276 4.681792 4.086994 3.810980 19 H 4.912276 3.722994 5.529520 2.777546 2.214013 16 17 18 19 16 H 0.000000 17 C 4.085714 0.000000 18 H 5.167028 1.085610 0.000000 19 H 3.808099 1.084649 1.845986 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 16 0 -2.310365 -0.014051 0.154561 2 8 0 -2.174589 1.438289 0.326025 3 8 0 -1.914880 -0.888341 1.265785 4 6 0 0.807861 -2.000129 -0.426598 5 6 0 1.568786 -1.391180 0.511946 6 6 0 1.857422 0.040187 0.472930 7 6 0 1.130831 0.851114 -0.552310 8 6 0 0.384202 0.114392 -1.567801 9 6 0 0.223423 -1.232889 -1.506401 10 1 0 0.630296 -3.070486 -0.382259 11 1 0 2.022202 -1.968397 1.313558 12 1 0 -0.065071 0.688318 -2.374509 13 1 0 -0.350673 -1.749324 -2.271340 14 6 0 2.775586 0.557195 1.320407 15 1 0 3.078872 1.598441 1.292057 16 1 0 3.255828 -0.068130 2.067137 17 6 0 1.086351 2.202945 -0.546031 18 1 0 0.551599 2.745074 -1.319779 19 1 0 1.551759 2.799915 0.230813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3228204 0.7468980 0.6508282 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.4560281671 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000594 -0.002411 -0.002561 Ang= -0.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197956476 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0067 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 16 0.000534600 -0.000043282 0.000011904 2 8 -0.000269815 0.000462296 0.000163472 3 8 -0.000155518 -0.000175456 -0.000119223 4 6 -0.000190749 -0.000079274 -0.000107498 5 6 0.000102658 -0.000149736 0.000059464 6 6 -0.000029463 0.000265812 -0.000119707 7 6 -0.000230245 -0.000271451 -0.000043172 8 6 -0.000408245 -0.000264176 0.000171426 9 6 0.000062600 0.000251400 0.000127430 10 1 0.000011278 -0.000001775 0.000067765 11 1 -0.000053091 0.000016282 0.000042500 12 1 0.000201228 0.000130008 -0.000255844 13 1 -0.000001092 -0.000049165 -0.000028780 14 6 -0.000072904 -0.000142094 -0.000088036 15 1 -0.000128676 -0.000099856 -0.000004904 16 1 0.000003092 0.000028136 -0.000014354 17 6 0.000522637 0.000041099 0.000094053 18 1 -0.000062456 0.000018584 0.000021623 19 1 0.000164162 0.000062648 0.000021879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534600 RMS 0.000179710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491770 RMS 0.000131889 Search for a local minimum. Step number 31 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 25 26 27 28 29 30 31 DE= -3.64D-05 DEPred=-3.08D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.5833D+00 3.7985D-01 Trust test= 1.18D+00 RLast= 1.27D-01 DXMaxT set to 9.41D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 ITU= 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00163 0.00344 0.00908 0.01515 Eigenvalues --- 0.01687 0.02158 0.02336 0.02429 0.02708 Eigenvalues --- 0.02835 0.02837 0.02923 0.02963 0.03357 Eigenvalues --- 0.03875 0.04157 0.05367 0.07894 0.10522 Eigenvalues --- 0.12896 0.14780 0.15661 0.15777 0.15999 Eigenvalues --- 0.16000 0.16060 0.16088 0.18246 0.18817 Eigenvalues --- 0.20301 0.21361 0.28037 0.30852 0.32573 Eigenvalues --- 0.34672 0.34745 0.34848 0.34962 0.35003 Eigenvalues --- 0.35820 0.35947 0.35967 0.36142 0.45560 Eigenvalues --- 0.52561 0.53645 0.56441 0.57068 0.66449 Eigenvalues --- 1.03528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-6.30127891D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.79837 -0.46984 -1.68065 0.22649 0.12563 Iteration 1 RMS(Cart)= 0.04363200 RMS(Int)= 0.00059224 Iteration 2 RMS(Cart)= 0.00080288 RMS(Int)= 0.00018833 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77547 0.00036 -0.00053 0.00053 0.00019 2.77566 R2 2.77449 0.00029 0.00002 0.00030 0.00032 2.77482 R3 6.83705 0.00004 -0.00180 -0.00615 -0.00842 6.82863 R4 6.04822 0.00013 -0.01026 -0.00049 -0.01051 6.03771 R5 6.55766 -0.00017 0.00892 -0.01627 -0.00723 6.55044 R6 6.80224 0.00009 0.03542 0.00408 0.03958 6.84182 R7 2.55686 -0.00010 0.00062 -0.00008 0.00056 2.55742 R8 2.73599 0.00005 -0.00031 0.00047 0.00012 2.73612 R9 2.05204 0.00000 0.00003 -0.00002 0.00002 2.05206 R10 2.76032 0.00011 -0.00042 0.00026 -0.00005 2.76027 R11 2.05394 -0.00001 0.00000 0.00002 0.00002 2.05396 R12 2.82617 0.00027 -0.00110 -0.00079 -0.00187 2.82430 R13 2.55535 0.00014 0.00004 -0.00009 -0.00005 2.55530 R14 2.75889 -0.00007 -0.00095 -0.00013 -0.00116 2.75773 R15 2.55600 0.00011 0.00021 0.00001 0.00022 2.55622 R16 2.56668 -0.00016 0.00062 -0.00010 0.00047 2.56715 R17 2.05452 -0.00002 -0.00001 -0.00003 -0.00005 2.05447 R18 2.05401 0.00000 -0.00001 0.00000 -0.00001 2.05400 R19 2.05014 -0.00005 0.00006 0.00011 0.00017 2.05031 R20 2.05213 -0.00001 0.00001 0.00013 0.00013 2.05227 R21 2.05151 -0.00001 -0.00012 0.00010 -0.00002 2.05148 R22 2.04969 -0.00007 -0.00001 0.00010 0.00008 2.04977 A1 2.06642 0.00007 0.00028 -0.00032 -0.00024 2.06618 A2 1.51608 -0.00010 -0.00546 -0.00423 -0.00966 1.50642 A3 1.60487 -0.00011 -0.00786 0.00003 -0.00809 1.59678 A4 1.77666 -0.00014 0.00245 0.00114 0.00332 1.77999 A5 1.75725 0.00007 -0.00215 -0.00107 -0.00348 1.75377 A6 2.10117 -0.00002 0.00002 0.00025 0.00025 2.10142 A7 2.10280 0.00007 -0.00072 0.00034 -0.00036 2.10244 A8 2.07921 -0.00005 0.00068 -0.00060 0.00010 2.07931 A9 1.22799 0.00007 -0.00645 0.00220 -0.00410 1.22388 A10 1.63078 -0.00003 0.00867 -0.00190 0.00649 1.63726 A11 1.90018 0.00004 0.00072 0.00137 0.00210 1.90228 A12 2.13368 0.00008 -0.00179 -0.00043 -0.00243 2.13125 A13 2.10271 0.00000 -0.00052 0.00037 -0.00018 2.10253 A14 2.04617 -0.00008 0.00213 0.00000 0.00237 2.04854 A15 2.04165 -0.00013 -0.00217 -0.00017 -0.00302 2.03863 A16 2.08528 -0.00036 0.00313 0.00068 0.00414 2.08942 A17 2.15580 0.00049 -0.00120 -0.00054 -0.00143 2.15437 A18 1.77062 0.00009 0.02806 0.00192 0.02985 1.80047 A19 1.77911 -0.00035 -0.03264 -0.00476 -0.03737 1.74174 A20 1.96168 0.00014 0.04219 0.00319 0.04519 2.00687 A21 1.34315 0.00006 -0.01164 0.00138 -0.01017 1.33298 A22 1.36779 -0.00039 -0.03529 -0.00566 -0.04032 1.32748 A23 2.03944 -0.00003 -0.00106 0.00050 -0.00089 2.03855 A24 2.15883 0.00042 -0.00127 -0.00052 -0.00124 2.15759 A25 2.08375 -0.00040 0.00186 -0.00007 0.00148 2.08524 A26 1.40626 0.00010 -0.00234 0.00131 -0.00087 1.40539 A27 1.64344 -0.00016 -0.00912 -0.00313 -0.01219 1.63125 A28 2.12898 0.00009 -0.00192 -0.00049 -0.00264 2.12634 A29 2.04999 -0.00008 0.00244 -0.00072 0.00183 2.05181 A30 2.10396 -0.00001 -0.00073 0.00110 0.00044 2.10440 A31 2.10783 0.00001 -0.00030 -0.00009 -0.00052 2.10730 A32 2.07864 -0.00006 0.00088 -0.00046 0.00047 2.07911 A33 2.09672 0.00005 -0.00058 0.00056 0.00003 2.09675 A34 2.14170 0.00014 -0.00189 -0.00055 -0.00244 2.13926 A35 2.10723 -0.00004 0.00015 0.00053 0.00067 2.10790 A36 2.03422 -0.00009 0.00170 0.00002 0.00171 2.03593 A37 2.10830 -0.00004 0.00015 0.00057 0.00072 2.10901 A38 2.14039 0.00013 -0.00205 -0.00052 -0.00257 2.13782 A39 2.03419 -0.00010 0.00180 -0.00006 0.00174 2.03593 D1 -1.55339 0.00014 -0.01694 0.00262 -0.01401 -1.56740 D2 -0.31319 -0.00003 -0.01698 -0.00176 -0.01832 -0.33151 D3 0.06681 -0.00004 -0.02188 -0.00174 -0.02345 0.04336 D4 0.01822 -0.00002 0.04148 0.00294 0.04465 0.06287 D5 -2.22298 -0.00038 0.04450 0.00471 0.04963 -2.17335 D6 3.01868 0.00008 0.02479 0.00098 0.02570 3.04439 D7 -1.16490 0.00010 0.02559 0.00255 0.02804 -1.13686 D8 0.95277 0.00004 0.02553 0.00213 0.02780 0.98057 D9 3.05237 0.00006 0.02633 0.00370 0.03014 3.08251 D10 -1.18743 0.00005 0.02309 0.00265 0.02556 -1.16186 D11 0.96117 0.00013 0.01884 0.00258 0.02109 0.98226 D12 3.06143 0.00004 0.02523 0.00212 0.02708 3.08851 D13 1.39952 -0.00006 0.00382 -0.00178 0.00191 1.40143 D14 -0.02077 -0.00003 -0.00351 -0.00108 -0.00459 -0.02535 D15 -3.12326 0.00003 0.00141 0.00093 0.00227 -3.12099 D16 -1.74590 -0.00005 -0.00004 -0.00161 -0.00171 -1.74762 D17 3.11699 -0.00002 -0.00737 -0.00091 -0.00821 3.10878 D18 0.01450 0.00003 -0.00245 0.00110 -0.00135 0.01315 D19 -0.04504 0.00001 -0.01584 0.00093 -0.01487 -0.05991 D20 3.09860 0.00001 -0.00956 0.00055 -0.00892 3.08968 D21 3.10034 0.00001 -0.01203 0.00075 -0.01130 3.08904 D22 -0.03921 0.00001 -0.00574 0.00038 -0.00534 -0.04455 D23 -1.06685 -0.00001 0.03870 0.00066 0.03922 -1.02763 D24 2.10570 0.00001 0.04732 0.00170 0.04890 2.15461 D25 0.13538 0.00003 0.03697 0.00212 0.03896 0.17434 D26 -2.97525 0.00006 0.04559 0.00316 0.04864 -2.92661 D27 -3.04411 -0.00002 0.03216 0.00018 0.03226 -3.01185 D28 0.12844 0.00001 0.04078 0.00122 0.04194 0.17038 D29 0.93661 0.00005 -0.04135 -0.00001 -0.04143 0.89518 D30 1.32310 0.00010 -0.04480 0.00037 -0.04467 1.27843 D31 -0.18268 -0.00003 -0.05095 -0.00298 -0.05387 -0.23655 D32 2.90656 -0.00012 -0.06171 -0.00491 -0.06668 2.83987 D33 -2.23731 0.00001 -0.05028 -0.00107 -0.05140 -2.28871 D34 -1.85083 0.00006 -0.05373 -0.00069 -0.05464 -1.90547 D35 2.92658 -0.00007 -0.05988 -0.00404 -0.06384 2.86274 D36 -0.26737 -0.00016 -0.07065 -0.00597 -0.07665 -0.34402 D37 3.06823 -0.00011 -0.02221 -0.00114 -0.02338 3.04486 D38 -0.06380 -0.00004 -0.01648 -0.00095 -0.01745 -0.08125 D39 -0.04026 -0.00007 -0.01299 -0.00004 -0.01300 -0.05326 D40 3.11089 0.00000 -0.00725 0.00015 -0.00707 3.10382 D41 -1.76958 -0.00015 -0.00755 -0.00121 -0.00865 -1.77823 D42 1.34792 -0.00025 -0.01648 -0.00598 -0.02241 1.32552 D43 0.12808 0.00004 0.03462 0.00296 0.03754 0.16563 D44 -3.03760 -0.00006 0.02569 -0.00181 0.02379 -3.01381 D45 -2.96351 0.00009 0.04498 0.00482 0.04988 -2.91363 D46 0.15399 0.00000 0.03606 0.00005 0.03612 0.19012 D47 -1.18566 0.00005 0.00285 -0.00181 0.00107 -1.18460 D48 1.92823 0.00002 -0.00138 -0.00218 -0.00354 1.92469 D49 -1.24401 -0.00007 0.02156 0.00004 0.02204 -1.22198 D50 1.86988 -0.00009 0.01733 -0.00034 0.01743 1.88732 D51 3.13177 0.00000 -0.00666 -0.00019 -0.00702 3.12475 D52 -0.03752 -0.00003 -0.01089 -0.00057 -0.01162 -0.04914 D53 -0.06344 -0.00008 -0.01776 -0.00216 -0.02022 -0.08366 D54 3.05046 -0.00011 -0.02199 -0.00253 -0.02483 3.02563 D55 -1.57200 -0.00005 -0.00388 -0.00004 -0.00372 -1.57572 D56 1.56752 -0.00005 -0.01023 0.00034 -0.00973 1.55779 D57 -0.01347 -0.00002 -0.00104 -0.00190 -0.00294 -0.01641 D58 3.12605 -0.00002 -0.00740 -0.00152 -0.00896 3.11710 D59 -3.13024 0.00008 0.00812 0.00304 0.01120 -3.11904 D60 0.00928 0.00007 0.00177 0.00342 0.00519 0.01447 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.166746 0.001800 NO RMS Displacement 0.043600 0.001200 NO Predicted change in Energy=-3.701931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.288704 0.115159 -0.183914 2 8 0 2.062074 1.563490 -0.275530 3 8 0 1.849352 -0.732069 -1.299839 4 6 0 -0.643735 -2.071743 0.596932 5 6 0 -1.529830 -1.501367 -0.252187 6 6 0 -1.918820 -0.097842 -0.140984 7 6 0 -1.128869 0.747551 0.805050 8 6 0 -0.258393 0.046976 1.743725 9 6 0 -0.019772 -1.286441 1.641133 10 1 0 -0.396594 -3.125451 0.508609 11 1 0 -2.013233 -2.094248 -1.024316 12 1 0 0.227809 0.637950 2.515942 13 1 0 0.651472 -1.776165 2.341859 14 6 0 -2.980300 0.361054 -0.841794 15 1 0 -3.363388 1.369753 -0.728031 16 1 0 -3.502316 -0.281928 -1.544287 17 6 0 -1.129169 2.100010 0.779956 18 1 0 -0.549723 2.670071 1.499535 19 1 0 -1.674749 2.668775 0.034698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468815 0.000000 3 O 1.468370 2.522707 0.000000 4 C 3.740516 4.614923 3.407044 0.000000 5 C 4.147170 4.721829 3.620534 1.353328 0.000000 6 C 4.213130 4.315743 3.993032 2.463056 1.460672 7 C 3.613554 3.466342 3.935687 2.868290 2.517171 8 C 3.195018 3.429544 3.783223 2.439794 2.828000 9 C 3.259500 4.016190 3.528494 1.447890 2.431282 10 H 4.265204 5.352204 3.747403 1.085901 2.121482 11 H 4.908606 5.527012 4.104998 2.122375 1.086908 12 H 3.436542 3.466045 4.366524 3.432874 3.915164 13 H 3.554878 4.471444 3.973287 2.193103 3.400392 14 C 5.315606 5.214599 4.972953 3.667147 2.433128 15 H 5.815171 5.447746 5.649538 4.582132 3.439722 16 H 5.961895 5.998145 5.376125 3.994964 2.654666 17 C 4.068235 3.403812 4.606278 4.203887 3.767726 18 H 4.173517 3.346171 5.016633 4.827870 4.629258 19 H 4.719926 3.909187 5.076024 4.883811 4.182510 6 7 8 9 10 6 C 0.000000 7 C 1.494554 0.000000 8 C 2.515972 1.459330 0.000000 9 C 2.862707 2.462976 1.358479 0.000000 10 H 3.450443 3.952752 3.407185 2.192388 0.000000 11 H 2.185138 3.493494 3.914889 3.425063 2.454946 12 H 3.494089 2.186261 1.087180 2.128348 4.310737 13 H 3.948123 3.449715 2.123549 1.086929 2.505957 14 C 1.352206 2.507843 3.767271 4.200464 4.544760 15 H 2.141316 2.780387 4.183337 4.883449 5.526120 16 H 2.123819 3.494633 4.630576 4.825355 4.684603 17 C 2.510424 1.352692 2.429413 3.666120 5.283534 18 H 3.496722 2.124571 2.650496 3.994356 5.881620 19 H 2.782913 2.140684 3.435210 4.578571 5.952422 11 12 13 14 15 11 H 0.000000 12 H 5.002059 0.000000 13 H 4.304993 2.457182 0.000000 14 C 2.645192 4.652206 5.281394 0.000000 15 H 3.729611 4.894445 5.953161 1.084975 0.000000 16 H 2.402548 5.589764 5.881226 1.086012 1.847599 17 C 4.650673 2.644363 4.542571 3.013424 2.792675 18 H 5.586628 2.401490 4.682028 4.089142 3.817013 19 H 4.891060 3.728344 5.521937 2.792539 2.262900 16 17 18 19 16 H 0.000000 17 C 4.087488 0.000000 18 H 5.166909 1.085597 0.000000 19 H 3.813114 1.084694 1.847006 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 16 0 -2.316373 -0.043869 0.159814 2 8 0 -2.207895 1.415006 0.291471 3 8 0 -1.903920 -0.879707 1.294437 4 6 0 0.825645 -1.990161 -0.415627 5 6 0 1.596062 -1.373815 0.510695 6 6 0 1.885367 0.056741 0.452606 7 6 0 1.111113 0.861135 -0.540960 8 6 0 0.373157 0.118041 -1.557265 9 6 0 0.228696 -1.231281 -1.494580 10 1 0 0.652690 -3.060935 -0.363581 11 1 0 2.060279 -1.945489 1.310107 12 1 0 -0.093691 0.687607 -2.357019 13 1 0 -0.346008 -1.754434 -2.254475 14 6 0 2.850286 0.578099 1.243540 15 1 0 3.163789 1.614622 1.176401 16 1 0 3.362185 -0.039183 1.975896 17 6 0 1.007138 2.209051 -0.495289 18 1 0 0.445022 2.749733 -1.250411 19 1 0 1.447431 2.800743 0.300075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3437580 0.7422785 0.6449531 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.4861868296 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.28D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000933 -0.004408 -0.005823 Ang= 0.84 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197978968 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0067 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 16 0.000443147 -0.000168080 -0.000126113 2 8 -0.000194087 0.000493792 0.000093690 3 8 -0.000121700 -0.000045098 0.000058321 4 6 -0.000287197 -0.000036495 -0.000150885 5 6 0.000206072 -0.000321399 -0.000206796 6 6 0.000251929 0.000238519 0.000037177 7 6 -0.000319097 -0.000192684 -0.000070456 8 6 -0.000215610 -0.000341944 0.000410195 9 6 0.000135056 0.000240923 0.000070008 10 1 0.000040849 -0.000004149 0.000066664 11 1 -0.000295479 0.000006953 0.000163595 12 1 0.000162259 0.000146160 -0.000217690 13 1 -0.000041274 -0.000092771 -0.000015937 14 6 0.000163307 0.000025593 -0.000001328 15 1 0.000080870 0.000057690 -0.000060536 16 1 -0.000058733 0.000006971 0.000017601 17 6 0.000121347 -0.000068199 -0.000042159 18 1 0.000013128 0.000044092 -0.000044940 19 1 -0.000084788 0.000010125 0.000019588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493792 RMS 0.000179092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395270 RMS 0.000095539 Search for a local minimum. Step number 32 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 27 28 29 30 31 32 DE= -2.25D-05 DEPred=-3.70D-05 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.5833D+00 7.7318D-01 Trust test= 6.08D-01 RLast= 2.58D-01 DXMaxT set to 9.41D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 ITU= 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.00162 0.00339 0.00779 0.01438 Eigenvalues --- 0.01668 0.02157 0.02339 0.02438 0.02715 Eigenvalues --- 0.02829 0.02837 0.02888 0.02951 0.03350 Eigenvalues --- 0.03858 0.04139 0.05410 0.07723 0.10443 Eigenvalues --- 0.12592 0.14772 0.15701 0.15781 0.16000 Eigenvalues --- 0.16000 0.16068 0.16108 0.18201 0.18873 Eigenvalues --- 0.20306 0.21221 0.27985 0.30825 0.32562 Eigenvalues --- 0.34714 0.34751 0.34865 0.34963 0.35003 Eigenvalues --- 0.35818 0.35947 0.35967 0.36146 0.45819 Eigenvalues --- 0.52535 0.53631 0.56442 0.57181 0.66162 Eigenvalues --- 1.03732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.23180762D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38109 -1.88753 -1.02856 3.40059 -0.86560 Iteration 1 RMS(Cart)= 0.04125607 RMS(Int)= 0.00057730 Iteration 2 RMS(Cart)= 0.00071497 RMS(Int)= 0.00026795 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00026795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77566 0.00040 0.00023 -0.00025 -0.00027 2.77539 R2 2.77482 0.00012 0.00017 -0.00020 -0.00001 2.77481 R3 6.82863 0.00001 0.00043 -0.00437 -0.00330 6.82532 R4 6.03771 0.00015 0.01597 -0.00664 0.00904 6.04675 R5 6.55044 -0.00007 -0.02561 -0.01810 -0.04390 6.50653 R6 6.84182 0.00006 -0.02242 0.00099 -0.02154 6.82028 R7 2.55742 -0.00009 -0.00052 0.00006 -0.00044 2.55698 R8 2.73612 0.00019 0.00040 -0.00042 0.00006 2.73618 R9 2.05206 0.00001 -0.00004 0.00007 0.00002 2.05208 R10 2.76027 0.00012 0.00033 0.00011 0.00030 2.76057 R11 2.05396 0.00001 0.00004 -0.00009 -0.00004 2.05391 R12 2.82430 -0.00025 0.00078 0.00043 0.00113 2.82543 R13 2.55530 -0.00009 -0.00001 0.00007 0.00006 2.55536 R14 2.75773 0.00014 0.00050 0.00019 0.00077 2.75850 R15 2.55622 -0.00001 -0.00008 0.00009 0.00001 2.55623 R16 2.56715 -0.00004 -0.00045 -0.00019 -0.00057 2.56658 R17 2.05447 0.00000 0.00006 -0.00009 -0.00003 2.05444 R18 2.05400 0.00001 -0.00002 0.00003 0.00001 2.05400 R19 2.05031 0.00002 -0.00005 -0.00011 -0.00017 2.05014 R20 2.05227 0.00001 0.00005 -0.00019 -0.00014 2.05212 R21 2.05148 0.00000 0.00014 -0.00023 -0.00009 2.05139 R22 2.04977 0.00003 0.00001 -0.00011 -0.00010 2.04968 A1 2.06618 0.00004 0.00032 0.00046 0.00117 2.06735 A2 1.50642 -0.00005 -0.00044 -0.00404 -0.00448 1.50194 A3 1.59678 -0.00015 0.00815 -0.00009 0.00845 1.60524 A4 1.77999 -0.00015 -0.00194 -0.00109 -0.00274 1.77724 A5 1.75377 0.00015 0.00068 0.00081 0.00188 1.75565 A6 2.10142 0.00004 -0.00015 0.00003 -0.00009 2.10133 A7 2.10244 0.00006 0.00043 0.00006 0.00047 2.10291 A8 2.07931 -0.00010 -0.00026 -0.00009 -0.00036 2.07895 A9 1.22388 0.00007 0.00983 -0.00049 0.00911 1.23300 A10 1.63726 -0.00019 -0.01113 -0.00187 -0.01265 1.62461 A11 1.90228 0.00018 -0.00429 0.00119 -0.00312 1.89916 A12 2.13125 -0.00013 0.00166 0.00057 0.00257 2.13382 A13 2.10253 0.00011 -0.00005 -0.00013 -0.00009 2.10243 A14 2.04854 0.00001 -0.00129 -0.00037 -0.00215 2.04639 A15 2.03863 0.00015 0.00169 -0.00022 0.00236 2.04099 A16 2.08942 0.00011 -0.00264 -0.00071 -0.00378 2.08564 A17 2.15437 -0.00026 0.00119 0.00096 0.00173 2.15610 A18 1.80047 0.00004 -0.02592 0.00036 -0.02543 1.77504 A19 1.74174 -0.00006 0.02787 -0.00031 0.02753 1.76927 A20 2.00687 0.00008 -0.03907 -0.00006 -0.03897 1.96790 A21 1.33298 0.00007 0.01356 -0.00003 0.01342 1.34640 A22 1.32748 -0.00013 0.03034 -0.00068 0.02880 1.35628 A23 2.03855 0.00001 0.00096 0.00002 0.00147 2.04002 A24 2.15759 -0.00008 0.00131 0.00082 0.00141 2.15899 A25 2.08524 0.00008 -0.00187 -0.00087 -0.00238 2.08285 A26 1.40539 0.00011 0.00695 0.00166 0.00842 1.41382 A27 1.63125 -0.00009 0.00594 -0.00279 0.00306 1.63431 A28 2.12634 -0.00006 0.00189 0.00060 0.00283 2.12917 A29 2.05181 -0.00003 -0.00252 0.00027 -0.00241 2.04940 A30 2.10440 0.00009 0.00087 -0.00088 -0.00020 2.10421 A31 2.10730 0.00001 0.00006 -0.00023 -0.00005 2.10725 A32 2.07911 -0.00010 -0.00048 0.00005 -0.00048 2.07862 A33 2.09675 0.00009 0.00042 0.00019 0.00056 2.09730 A34 2.13926 -0.00006 0.00155 0.00068 0.00224 2.14150 A35 2.10790 0.00007 -0.00019 -0.00052 -0.00071 2.10719 A36 2.03593 -0.00001 -0.00132 -0.00017 -0.00147 2.03446 A37 2.10901 0.00008 -0.00020 -0.00050 -0.00070 2.10831 A38 2.13782 -0.00005 0.00173 0.00070 0.00244 2.14026 A39 2.03593 -0.00003 -0.00144 -0.00019 -0.00162 2.03430 D1 -1.56740 0.00014 0.02290 0.00712 0.02962 -1.53779 D2 -0.33151 0.00000 0.01661 0.00114 0.01720 -0.31430 D3 0.04336 0.00002 0.02140 0.00193 0.02318 0.06654 D4 0.06287 -0.00004 -0.04017 -0.00292 -0.04331 0.01956 D5 -2.17335 0.00007 -0.04186 -0.00383 -0.04618 -2.21953 D6 3.04439 -0.00002 -0.02455 -0.00289 -0.02745 3.01694 D7 -1.13686 0.00008 -0.02513 -0.00338 -0.02831 -1.16516 D8 0.98057 -0.00005 -0.02476 -0.00248 -0.02762 0.95295 D9 3.08251 0.00006 -0.02534 -0.00297 -0.02849 3.05403 D10 -1.16186 0.00001 -0.02231 -0.00282 -0.02482 -1.18668 D11 0.98226 -0.00007 -0.01767 -0.00140 -0.01863 0.96363 D12 3.08851 -0.00008 -0.02556 -0.00230 -0.02729 3.06122 D13 1.40143 -0.00013 -0.00558 -0.00261 -0.00804 1.39340 D14 -0.02535 0.00001 0.00252 0.00035 0.00287 -0.02249 D15 -3.12099 0.00009 -0.00555 -0.00143 -0.00689 -3.12788 D16 -1.74762 -0.00011 -0.00107 -0.00197 -0.00297 -1.75059 D17 3.10878 0.00002 0.00703 0.00099 0.00793 3.11671 D18 0.01315 0.00011 -0.00103 -0.00079 -0.00183 0.01132 D19 -0.05991 0.00006 0.01454 0.00136 0.01584 -0.04408 D20 3.08968 0.00001 0.01065 0.00108 0.01160 3.10128 D21 3.08904 0.00004 0.01009 0.00073 0.01084 3.09988 D22 -0.04455 0.00000 0.00620 0.00045 0.00660 -0.03795 D23 -1.02763 -0.00003 -0.03849 -0.00111 -0.03935 -1.06698 D24 2.15461 -0.00001 -0.04716 -0.00163 -0.04860 2.10601 D25 0.17434 -0.00005 -0.03432 -0.00299 -0.03716 0.13718 D26 -2.92661 -0.00002 -0.04300 -0.00352 -0.04641 -2.97301 D27 -3.01185 -0.00013 -0.02651 -0.00127 -0.02766 -3.03951 D28 0.17038 -0.00011 -0.03518 -0.00179 -0.03690 0.13348 D29 0.89518 0.00012 0.04289 0.00307 0.04604 0.94122 D30 1.27843 0.00018 0.04636 0.00391 0.05055 1.32898 D31 -0.23655 0.00005 0.04877 0.00397 0.05268 -0.18387 D32 2.83987 0.00003 0.05868 0.00338 0.06214 2.90201 D33 -2.28871 0.00011 0.05192 0.00357 0.05555 -2.23316 D34 -1.90547 0.00016 0.05539 0.00442 0.06007 -1.84540 D35 2.86274 0.00003 0.05780 0.00447 0.06219 2.92493 D36 -0.34402 0.00001 0.06771 0.00388 0.07165 -0.27237 D37 3.04486 0.00009 0.02213 0.00057 0.02273 3.06759 D38 -0.08125 0.00003 0.01617 0.00121 0.01741 -0.06384 D39 -0.05326 0.00010 0.01283 0.00004 0.01284 -0.04042 D40 3.10382 0.00005 0.00688 0.00068 0.00752 3.11134 D41 -1.77823 -0.00014 0.00327 -0.00230 0.00082 -1.77741 D42 1.32552 -0.00020 0.01098 -0.00273 0.00822 1.33374 D43 0.16563 -0.00002 -0.03458 -0.00239 -0.03694 0.12868 D44 -3.01381 -0.00008 -0.02688 -0.00281 -0.02955 -3.04336 D45 -2.91363 0.00001 -0.04409 -0.00188 -0.04611 -2.95974 D46 0.19012 -0.00005 -0.03638 -0.00230 -0.03871 0.15140 D47 -1.18460 -0.00002 -0.00465 0.00136 -0.00334 -1.18794 D48 1.92469 0.00000 -0.00017 0.00170 0.00148 1.92617 D49 -1.22198 0.00005 -0.02155 0.00025 -0.02201 -1.24399 D50 1.88732 0.00007 -0.01707 0.00059 -0.01719 1.87013 D51 3.12475 0.00003 0.00582 0.00075 0.00685 3.13160 D52 -0.04914 0.00005 0.01030 0.00109 0.01167 -0.03747 D53 -0.08366 0.00000 0.01602 0.00017 0.01667 -0.06700 D54 3.02563 0.00002 0.02050 0.00051 0.02149 3.04712 D55 -1.57572 -0.00003 0.00595 -0.00197 0.00362 -1.57210 D56 1.55779 0.00001 0.00988 -0.00169 0.00790 1.56569 D57 -0.01641 -0.00005 0.00280 -0.00025 0.00257 -0.01384 D58 3.11710 0.00000 0.00673 0.00003 0.00685 3.12394 D59 -3.11904 0.00002 -0.00513 0.00015 -0.00501 -3.12405 D60 0.01447 0.00007 -0.00120 0.00044 -0.00073 0.01373 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.154552 0.001800 NO RMS Displacement 0.041336 0.001200 NO Predicted change in Energy=-1.169210D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.270282 0.121783 -0.231847 2 8 0 2.006480 1.561822 -0.348861 3 8 0 1.825253 -0.761370 -1.317244 4 6 0 -0.651712 -2.077744 0.619668 5 6 0 -1.535038 -1.506002 -0.231041 6 6 0 -1.902959 -0.095135 -0.140974 7 6 0 -1.127657 0.747020 0.820879 8 6 0 -0.243063 0.046691 1.747089 9 6 0 -0.009800 -1.287735 1.649386 10 1 0 -0.416322 -3.134919 0.541052 11 1 0 -2.027061 -2.100735 -0.996237 12 1 0 0.252952 0.640089 2.511139 13 1 0 0.667416 -1.776226 2.345213 14 6 0 -2.929791 0.374025 -0.885325 15 1 0 -3.290057 1.394558 -0.809816 16 1 0 -3.443988 -0.271558 -1.591072 17 6 0 -1.159689 2.099310 0.829404 18 1 0 -0.584116 2.664339 1.555956 19 1 0 -1.730611 2.675321 0.109190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468672 0.000000 3 O 1.468365 2.523456 0.000000 4 C 3.755136 4.609824 3.408786 0.000000 5 C 4.138858 4.686979 3.609137 1.353093 0.000000 6 C 4.179862 4.251168 3.965733 2.464738 1.460829 7 C 3.611806 3.443110 3.945438 2.871638 2.519644 8 C 3.199802 3.427692 3.784314 2.439528 2.827199 9 C 3.274836 4.022232 3.527800 1.447924 2.431049 10 H 4.292007 5.359225 3.756549 1.085913 2.121562 11 H 4.898064 5.486608 4.091120 2.122089 1.086885 12 H 3.444159 3.479087 4.369523 3.432593 3.914354 13 H 3.579505 4.493739 3.972923 2.192833 3.400134 14 C 5.247039 5.105431 4.907761 3.669581 2.430623 15 H 5.733356 5.319187 5.574217 4.589245 3.439232 16 H 5.886857 5.883194 5.299037 3.993306 2.649080 17 C 4.098972 3.420793 4.658483 4.213053 3.776733 18 H 4.220002 3.399273 5.078958 4.834104 4.635661 19 H 4.758572 3.926262 5.146816 4.900637 4.199698 6 7 8 9 10 6 C 0.000000 7 C 1.495152 0.000000 8 C 2.517966 1.459737 0.000000 9 C 2.865612 2.465006 1.358178 0.000000 10 H 3.451888 3.956482 3.406932 2.192204 0.000000 11 H 2.183874 3.495790 3.914067 3.424855 2.455051 12 H 3.496028 2.185061 1.087164 2.127947 4.310436 13 H 3.951458 3.451470 2.123617 1.086932 2.505102 14 C 1.352241 2.509571 3.775614 4.208628 4.545852 15 H 2.142563 2.784681 4.199843 4.899230 5.531669 16 H 2.123365 3.495769 4.635787 4.829786 4.680977 17 C 2.511907 1.352697 2.428085 3.669699 5.294611 18 H 3.497659 2.124120 2.646683 3.994678 5.889786 19 H 2.787061 2.142055 3.435871 4.586851 5.972667 11 12 13 14 15 11 H 0.000000 12 H 5.001226 0.000000 13 H 4.304742 2.457211 0.000000 14 C 2.636600 4.662254 5.291489 0.000000 15 H 3.721154 4.914354 5.972409 1.084887 0.000000 16 H 2.389016 5.597017 5.887445 1.085935 1.846618 17 C 4.661081 2.636876 4.544862 3.008349 2.778882 18 H 5.594793 2.389696 4.680585 4.087491 3.811999 19 H 4.911268 3.721028 5.528707 2.779038 2.217385 16 17 18 19 16 H 0.000000 17 C 4.086288 0.000000 18 H 5.167412 1.085550 0.000000 19 H 3.809284 1.084642 1.845996 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 16 0 -2.311452 -0.020353 0.158238 2 8 0 -2.161150 1.432819 0.308897 3 8 0 -1.912637 -0.884512 1.276393 4 6 0 0.825142 -2.002708 -0.418903 5 6 0 1.580374 -1.382410 0.516893 6 6 0 1.856045 0.051451 0.471380 7 6 0 1.120252 0.850429 -0.556104 8 6 0 0.379998 0.102730 -1.567935 9 6 0 0.231966 -1.245712 -1.501301 10 1 0 0.657517 -3.074482 -0.369814 11 1 0 2.036608 -1.951558 1.322647 12 1 0 -0.080218 0.670258 -2.372943 13 1 0 -0.339346 -1.770752 -2.262455 14 6 0 2.771163 0.580640 1.314631 15 1 0 3.065031 1.624411 1.280532 16 1 0 3.258687 -0.036955 2.063065 17 6 0 1.058642 2.201719 -0.553399 18 1 0 0.517797 2.734999 -1.328975 19 1 0 1.515965 2.806444 0.222237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3223235 0.7486871 0.6520385 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.6936869039 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002335 0.004056 0.003364 Ang= 0.66 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197981151 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0067 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 16 0.000321808 -0.000326381 0.000164891 2 8 -0.000128079 0.000560857 -0.000046842 3 8 -0.000108940 0.000008916 -0.000074047 4 6 -0.000146432 -0.000022248 -0.000097394 5 6 0.000208462 -0.000142160 -0.000068285 6 6 -0.000017641 0.000074746 -0.000087914 7 6 -0.000108456 -0.000066390 0.000005807 8 6 -0.000191781 -0.000194620 0.000091638 9 6 0.000010558 0.000193596 0.000034566 10 1 0.000005442 0.000004077 0.000032136 11 1 -0.000195067 -0.000009148 0.000128716 12 1 0.000059326 0.000072363 -0.000084407 13 1 -0.000009824 -0.000023221 -0.000013797 14 6 -0.000051694 -0.000145565 -0.000056855 15 1 -0.000129714 -0.000091251 -0.000003767 16 1 0.000005252 0.000037748 -0.000032354 17 6 0.000369096 -0.000028431 0.000080789 18 1 -0.000032257 0.000032294 0.000010211 19 1 0.000139942 0.000064818 0.000016908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560857 RMS 0.000141195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463545 RMS 0.000111712 Search for a local minimum. Step number 33 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 25 26 27 28 29 30 31 32 33 DE= -2.18D-06 DEPred=-1.17D-05 R= 1.87D-01 Trust test= 1.87D-01 RLast= 2.52D-01 DXMaxT set to 9.41D-01 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 ITU= 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00132 0.00172 0.00334 0.00494 0.01304 Eigenvalues --- 0.01612 0.02168 0.02249 0.02395 0.02607 Eigenvalues --- 0.02721 0.02837 0.02841 0.02958 0.03432 Eigenvalues --- 0.03663 0.04201 0.05183 0.07075 0.10444 Eigenvalues --- 0.11844 0.14917 0.15516 0.15876 0.16000 Eigenvalues --- 0.16000 0.16028 0.16085 0.18225 0.18796 Eigenvalues --- 0.20283 0.21020 0.27963 0.30889 0.32518 Eigenvalues --- 0.34647 0.34743 0.34847 0.34963 0.35003 Eigenvalues --- 0.35833 0.35947 0.35968 0.36167 0.46055 Eigenvalues --- 0.52570 0.53598 0.56457 0.57048 0.65233 Eigenvalues --- 1.04172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-4.43610193D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28869 1.01185 -3.22439 1.18739 0.73646 Iteration 1 RMS(Cart)= 0.00727531 RMS(Int)= 0.00020004 Iteration 2 RMS(Cart)= 0.00002588 RMS(Int)= 0.00019854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77539 0.00046 0.00063 0.00009 0.00053 2.77592 R2 2.77481 0.00015 0.00036 -0.00007 0.00027 2.77507 R3 6.82532 -0.00003 0.00084 0.00082 0.00215 6.82747 R4 6.04675 0.00006 0.00297 0.00921 0.01193 6.05868 R5 6.50653 -0.00001 -0.01798 0.00488 -0.01323 6.49330 R6 6.82028 0.00007 0.01665 0.01071 0.02728 6.84756 R7 2.55698 -0.00013 -0.00001 -0.00017 -0.00022 2.55675 R8 2.73618 0.00005 0.00046 0.00009 0.00058 2.73677 R9 2.05208 -0.00001 0.00000 0.00006 0.00005 2.05213 R10 2.76057 0.00004 0.00050 -0.00013 0.00026 2.76082 R11 2.05391 0.00000 0.00000 0.00002 0.00002 2.05394 R12 2.82543 0.00033 -0.00079 0.00028 -0.00051 2.82492 R13 2.55536 0.00012 -0.00002 0.00000 -0.00002 2.55535 R14 2.75850 -0.00005 -0.00029 0.00011 -0.00009 2.75842 R15 2.55623 0.00006 0.00013 0.00002 0.00015 2.55638 R16 2.56658 -0.00012 -0.00031 -0.00002 -0.00025 2.56634 R17 2.05444 0.00001 -0.00007 0.00008 0.00001 2.05445 R18 2.05400 0.00000 0.00001 -0.00003 -0.00002 2.05398 R19 2.05014 -0.00004 0.00008 -0.00006 0.00002 2.05016 R20 2.05212 0.00000 0.00011 -0.00010 0.00000 2.05212 R21 2.05139 0.00001 0.00006 -0.00011 -0.00005 2.05134 R22 2.04968 -0.00005 0.00006 -0.00002 0.00003 2.04971 A1 2.06735 -0.00003 -0.00009 0.00050 0.00053 2.06788 A2 1.50194 0.00000 -0.00756 0.00072 -0.00686 1.49508 A3 1.60524 -0.00008 -0.00208 0.00048 -0.00133 1.60391 A4 1.77724 -0.00010 -0.00159 0.00127 -0.00003 1.77721 A5 1.75565 0.00008 0.00017 -0.00166 -0.00121 1.75445 A6 2.10133 -0.00001 0.00029 -0.00008 0.00023 2.10155 A7 2.10291 0.00003 0.00034 -0.00002 0.00032 2.10322 A8 2.07895 -0.00003 -0.00064 0.00010 -0.00054 2.07840 A9 1.23300 0.00004 0.00069 0.00360 0.00413 1.23712 A10 1.62461 -0.00005 -0.00262 -0.00302 -0.00532 1.61928 A11 1.89916 0.00012 0.00298 0.00014 0.00312 1.90227 A12 2.13382 0.00004 -0.00049 -0.00004 -0.00030 2.13352 A13 2.10243 0.00004 0.00017 0.00011 0.00029 2.10272 A14 2.04639 -0.00008 0.00025 -0.00010 -0.00005 2.04634 A15 2.04099 -0.00006 -0.00128 0.00024 -0.00027 2.04071 A16 2.08564 -0.00036 0.00082 -0.00034 0.00012 2.08575 A17 2.15610 0.00041 0.00034 0.00013 0.00012 2.15623 A18 1.77504 0.00005 0.00473 0.00003 0.00492 1.77996 A19 1.76927 -0.00025 -0.00785 -0.00308 -0.01097 1.75830 A20 1.96790 0.00010 0.00610 0.00103 0.00734 1.97524 A21 1.34640 0.00009 -0.00005 0.00214 0.00195 1.34835 A22 1.35628 -0.00031 -0.00779 -0.00320 -0.01163 1.34465 A23 2.04002 -0.00008 0.00025 -0.00039 0.00022 2.04024 A24 2.15899 0.00036 0.00066 0.00015 0.00025 2.15924 A25 2.08285 -0.00029 -0.00117 0.00022 -0.00066 2.08220 A26 1.41382 0.00007 0.00233 0.00249 0.00467 1.41849 A27 1.63431 -0.00008 -0.00884 0.00112 -0.00781 1.62649 A28 2.12917 0.00005 -0.00055 0.00005 -0.00027 2.12890 A29 2.04940 -0.00006 -0.00080 0.00011 -0.00087 2.04854 A30 2.10421 0.00001 0.00107 -0.00015 0.00091 2.10512 A31 2.10725 0.00005 -0.00049 0.00010 -0.00021 2.10704 A32 2.07862 -0.00005 -0.00035 -0.00012 -0.00054 2.07808 A33 2.09730 0.00001 0.00082 0.00002 0.00076 2.09806 A34 2.14150 0.00013 -0.00041 0.00032 -0.00008 2.14141 A35 2.10719 -0.00003 0.00031 -0.00007 0.00024 2.10743 A36 2.03446 -0.00010 0.00008 -0.00025 -0.00016 2.03430 A37 2.10831 -0.00003 0.00037 -0.00009 0.00028 2.10860 A38 2.14026 0.00012 -0.00035 0.00035 0.00000 2.14026 A39 2.03430 -0.00010 -0.00003 -0.00027 -0.00030 2.03401 D1 -1.53779 0.00001 0.00831 -0.00364 0.00437 -1.53341 D2 -0.31430 -0.00005 -0.00068 -0.00174 -0.00281 -0.31711 D3 0.06654 -0.00005 -0.00137 -0.00198 -0.00348 0.06306 D4 0.01956 0.00005 0.00308 0.00267 0.00547 0.02503 D5 -2.21953 -0.00027 0.00441 0.00380 0.00777 -2.21176 D6 3.01694 -0.00001 -0.00021 0.00303 0.00299 3.01993 D7 -1.16516 0.00001 0.00223 0.00267 0.00494 -1.16022 D8 0.95295 0.00002 0.00155 0.00233 0.00381 0.95676 D9 3.05403 0.00004 0.00399 0.00197 0.00576 3.05979 D10 -1.18668 0.00006 0.00115 0.00314 0.00453 -1.18216 D11 0.96363 0.00012 0.00150 0.00366 0.00556 0.96919 D12 3.06122 0.00004 0.00152 0.00231 0.00404 3.06526 D13 1.39340 -0.00005 -0.00416 -0.00076 -0.00474 1.38866 D14 -0.02249 0.00000 -0.00155 0.00056 -0.00100 -0.02348 D15 -3.12788 0.00010 -0.00029 0.00129 0.00108 -3.12680 D16 -1.75059 -0.00007 -0.00377 -0.00126 -0.00492 -1.75551 D17 3.11671 -0.00002 -0.00116 0.00006 -0.00118 3.11553 D18 0.01132 0.00008 0.00010 0.00080 0.00089 0.01221 D19 -0.04408 -0.00001 0.00161 -0.00046 0.00111 -0.04297 D20 3.10128 -0.00002 0.00192 -0.00121 0.00061 3.10190 D21 3.09988 0.00001 0.00122 0.00003 0.00129 3.10117 D22 -0.03795 0.00000 0.00154 -0.00073 0.00079 -0.03715 D23 -1.06698 0.00002 0.00323 -0.00226 0.00110 -1.06588 D24 2.10601 0.00004 0.00523 -0.00320 0.00214 2.10815 D25 0.13718 0.00002 0.00240 0.00008 0.00260 0.13978 D26 -2.97301 0.00004 0.00440 -0.00087 0.00365 -2.96937 D27 -3.03951 -0.00007 0.00117 -0.00063 0.00060 -3.03891 D28 0.13348 -0.00005 0.00317 -0.00158 0.00165 0.13512 D29 0.94122 0.00001 -0.00074 0.00274 0.00211 0.94333 D30 1.32898 0.00009 -0.00067 0.00215 0.00175 1.33073 D31 -0.18387 -0.00004 -0.00344 -0.00073 -0.00422 -0.18809 D32 2.90201 -0.00009 -0.00696 -0.00118 -0.00807 2.89394 D33 -2.23316 -0.00003 -0.00278 0.00372 0.00102 -2.23214 D34 -1.84540 0.00005 -0.00271 0.00313 0.00065 -1.84474 D35 2.92493 -0.00008 -0.00547 0.00025 -0.00531 2.91962 D36 -0.27237 -0.00013 -0.00900 -0.00020 -0.00916 -0.28153 D37 3.06759 -0.00011 -0.00270 0.00054 -0.00215 3.06544 D38 -0.06384 -0.00005 -0.00173 0.00003 -0.00168 -0.06552 D39 -0.04042 -0.00007 -0.00053 -0.00048 -0.00102 -0.04144 D40 3.11134 -0.00002 0.00044 -0.00098 -0.00056 3.11078 D41 -1.77741 -0.00010 -0.00315 -0.00132 -0.00458 -1.78199 D42 1.33374 -0.00014 -0.01139 -0.00071 -0.01214 1.32160 D43 0.12868 0.00005 0.00368 0.00084 0.00455 0.13323 D44 -3.04336 0.00001 -0.00456 0.00144 -0.00301 -3.04637 D45 -2.95974 0.00007 0.00702 0.00126 0.00819 -2.95155 D46 0.15140 0.00004 -0.00121 0.00187 0.00063 0.15203 D47 -1.18794 0.00005 -0.00070 -0.00166 -0.00239 -1.19033 D48 1.92617 0.00002 -0.00112 -0.00180 -0.00294 1.92323 D49 -1.24399 -0.00007 0.00194 -0.00007 0.00143 -1.24256 D50 1.87013 -0.00010 0.00152 -0.00021 0.00087 1.87100 D51 3.13160 0.00000 -0.00095 0.00071 -0.00009 3.13151 D52 -0.03747 -0.00003 -0.00136 0.00057 -0.00065 -0.03812 D53 -0.06700 -0.00004 -0.00454 0.00024 -0.00400 -0.07100 D54 3.04712 -0.00007 -0.00496 0.00010 -0.00456 3.04256 D55 -1.57210 -0.00004 -0.00338 0.00190 -0.00168 -1.57378 D56 1.56569 -0.00003 -0.00369 0.00267 -0.00119 1.56450 D57 -0.01384 -0.00003 -0.00268 -0.00029 -0.00297 -0.01682 D58 3.12394 -0.00002 -0.00299 0.00047 -0.00247 3.12147 D59 -3.12405 0.00001 0.00582 -0.00092 0.00486 -3.11919 D60 0.01373 0.00002 0.00551 -0.00015 0.00536 0.01910 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.032007 0.001800 NO RMS Displacement 0.007282 0.001200 NO Predicted change in Energy=-1.256192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.274886 0.132651 -0.231162 2 8 0 2.001543 1.572238 -0.334561 3 8 0 1.831743 -0.744432 -1.322428 4 6 0 -0.655757 -2.080571 0.620904 5 6 0 -1.537894 -1.508389 -0.230553 6 6 0 -1.904826 -0.097122 -0.140522 7 6 0 -1.127309 0.744526 0.819570 8 6 0 -0.245720 0.043685 1.748182 9 6 0 -0.013081 -1.290734 1.650712 10 1 0 -0.421525 -3.138121 0.543500 11 1 0 -2.031181 -2.103001 -0.995045 12 1 0 0.253630 0.638631 2.508856 13 1 0 0.663510 -1.780193 2.346452 14 6 0 -2.933366 0.372207 -0.882388 15 1 0 -3.293971 1.392497 -0.805111 16 1 0 -3.449038 -0.272886 -1.587510 17 6 0 -1.151025 2.097092 0.822218 18 1 0 -0.574191 2.661930 1.547877 19 1 0 -1.715910 2.673526 0.097569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.468952 0.000000 3 O 1.468506 2.524217 0.000000 4 C 3.770017 4.617052 3.427748 0.000000 5 C 4.150940 4.693473 3.623572 1.352974 0.000000 6 C 4.187004 4.252544 3.972135 2.464552 1.460965 7 C 3.612943 3.436108 3.944761 2.871063 2.519318 8 C 3.206115 3.424103 3.790201 2.439539 2.827373 9 C 3.286680 4.024503 3.541381 1.448234 2.431376 10 H 4.309139 5.369332 3.780032 1.085941 2.121666 11 H 4.911605 5.496042 4.107927 2.122165 1.086896 12 H 3.442265 3.465810 4.368299 3.432989 3.914539 13 H 3.591600 4.496326 3.987260 2.192762 3.400149 14 C 5.254272 5.108181 4.913938 3.669266 2.430817 15 H 5.738362 5.319416 5.577367 4.588671 3.439340 16 H 5.896392 5.889243 5.308415 3.993400 2.649579 17 C 4.087237 3.398866 4.644424 4.211733 3.775909 18 H 4.204696 3.371262 5.062654 4.832934 4.634986 19 H 4.742422 3.901157 5.126858 4.898903 4.198543 6 7 8 9 10 6 C 0.000000 7 C 1.494885 0.000000 8 C 2.517868 1.459691 0.000000 9 C 2.865646 2.464668 1.358048 0.000000 10 H 3.451919 3.955919 3.406766 2.192164 0.000000 11 H 2.183970 3.495457 3.914258 3.425279 2.455521 12 H 3.495636 2.184467 1.087170 2.128379 4.310721 13 H 3.951470 3.451464 2.123948 1.086921 2.504377 14 C 1.352232 2.509408 3.775085 4.208330 4.545867 15 H 2.142515 2.784578 4.198861 4.898473 5.531383 16 H 2.123502 3.495652 4.635548 4.829897 4.681518 17 C 2.511904 1.352777 2.427647 3.668608 5.293138 18 H 3.497663 2.124337 2.646360 3.993616 5.888350 19 H 2.787269 2.142143 3.435411 4.585547 5.970723 11 12 13 14 15 11 H 0.000000 12 H 5.001423 0.000000 13 H 4.304784 2.458676 0.000000 14 C 2.636908 4.661381 5.291101 0.000000 15 H 3.721455 4.912857 5.971596 1.084896 0.000000 16 H 2.389698 5.596502 5.887366 1.085937 1.846536 17 C 4.660247 2.635320 4.544135 3.009593 2.781523 18 H 5.594089 2.387992 4.679965 4.088365 3.813819 19 H 4.910032 3.719435 5.527633 2.781831 2.223992 16 17 18 19 16 H 0.000000 17 C 4.087107 0.000000 18 H 5.168030 1.085523 0.000000 19 H 3.811111 1.084660 1.845820 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 16 0 -2.315924 -0.030765 0.159667 2 8 0 -2.166481 1.424618 0.291371 3 8 0 -1.912282 -0.881025 1.286894 4 6 0 0.845922 -2.003112 -0.410955 5 6 0 1.595453 -1.372385 0.522280 6 6 0 1.858464 0.063773 0.470385 7 6 0 1.113212 0.851675 -0.558444 8 6 0 0.381605 0.093432 -1.568651 9 6 0 0.245176 -1.255808 -1.496322 10 1 0 0.688304 -3.076260 -0.358263 11 1 0 2.058131 -1.934147 1.329556 12 1 0 -0.087482 0.655024 -2.372709 13 1 0 -0.321692 -1.789623 -2.254676 14 6 0 2.771756 0.604274 1.308412 15 1 0 3.057669 1.650034 1.267915 16 1 0 3.266249 -0.005540 2.058654 17 6 0 1.031834 2.202000 -0.556420 18 1 0 0.484848 2.727268 -1.333118 19 1 0 1.478322 2.813634 0.220137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3226869 0.7472931 0.6509208 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.4409427480 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002869 -0.000004 -0.003108 Ang= 0.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.197995421 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0067 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 16 0.000041524 -0.000190633 0.000137639 2 8 0.000003595 0.000212272 -0.000111556 3 8 -0.000053236 0.000182156 0.000066449 4 6 0.000055152 0.000004200 0.000051700 5 6 0.000055518 -0.000045016 -0.000087148 6 6 -0.000033323 -0.000046838 -0.000091905 7 6 0.000030583 0.000013757 0.000009937 8 6 0.000065504 -0.000011827 -0.000132602 9 6 -0.000098327 0.000016749 -0.000027665 10 1 -0.000016700 0.000006209 -0.000000216 11 1 -0.000162121 -0.000014053 0.000114865 12 1 -0.000053563 -0.000047383 0.000078015 13 1 0.000020828 0.000028575 0.000000897 14 6 -0.000067088 -0.000066999 -0.000049837 15 1 -0.000095928 -0.000061596 0.000020377 16 1 0.000014538 0.000012964 -0.000028379 17 6 0.000208880 -0.000025381 0.000025746 18 1 -0.000003345 0.000008986 0.000019599 19 1 0.000087507 0.000023857 0.000004082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212272 RMS 0.000078502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269851 RMS 0.000073280 Search for a local minimum. Step number 34 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 26 27 28 29 30 31 32 33 34 DE= -1.43D-05 DEPred=-1.26D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 1.5833D+00 1.5191D-01 Trust test= 1.14D+00 RLast= 5.06D-02 DXMaxT set to 9.41D-01 ITU= 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00161 0.00352 0.00466 0.01204 Eigenvalues --- 0.01597 0.02119 0.02173 0.02371 0.02589 Eigenvalues --- 0.02760 0.02836 0.02839 0.02957 0.03505 Eigenvalues --- 0.03584 0.04249 0.05027 0.07144 0.10414 Eigenvalues --- 0.11602 0.15079 0.15230 0.15949 0.16000 Eigenvalues --- 0.16012 0.16028 0.16116 0.18212 0.18735 Eigenvalues --- 0.20309 0.20795 0.28096 0.30884 0.32541 Eigenvalues --- 0.34679 0.34745 0.34854 0.34964 0.35005 Eigenvalues --- 0.35830 0.35947 0.35968 0.36184 0.46591 Eigenvalues --- 0.52555 0.53623 0.56455 0.57267 0.64838 Eigenvalues --- 1.03647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.32972805D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56544 -1.00710 0.72047 -1.34008 1.06127 Iteration 1 RMS(Cart)= 0.01160920 RMS(Int)= 0.00012185 Iteration 2 RMS(Cart)= 0.00005597 RMS(Int)= 0.00011459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77592 0.00015 0.00055 -0.00006 0.00037 2.77629 R2 2.77507 -0.00007 0.00019 -0.00024 -0.00008 2.77500 R3 6.82747 -0.00009 -0.00178 -0.00029 -0.00178 6.82569 R4 6.05868 -0.00003 0.00301 -0.00387 -0.00100 6.05768 R5 6.49330 0.00005 -0.00176 -0.00186 -0.00368 6.48962 R6 6.84756 0.00005 0.01556 0.00470 0.02021 6.86776 R7 2.55675 0.00001 -0.00001 0.00008 0.00004 2.55679 R8 2.73677 -0.00005 0.00036 -0.00014 0.00024 2.73701 R9 2.05213 -0.00001 0.00001 0.00000 0.00001 2.05214 R10 2.76082 -0.00003 0.00013 -0.00006 0.00001 2.76083 R11 2.05394 0.00000 0.00003 -0.00001 0.00003 2.05396 R12 2.82492 0.00027 -0.00066 0.00020 -0.00044 2.82448 R13 2.55535 0.00010 -0.00006 0.00005 -0.00001 2.55534 R14 2.75842 -0.00004 -0.00025 0.00007 -0.00012 2.75830 R15 2.55638 0.00000 0.00003 -0.00002 0.00000 2.55638 R16 2.56634 -0.00007 -0.00004 -0.00004 -0.00002 2.56632 R17 2.05445 0.00000 0.00001 -0.00001 0.00000 2.05445 R18 2.05398 0.00000 0.00000 0.00001 0.00001 2.05399 R19 2.05016 -0.00002 0.00008 -0.00003 0.00005 2.05021 R20 2.05212 0.00000 0.00007 0.00001 0.00008 2.05220 R21 2.05134 0.00002 0.00004 0.00000 0.00004 2.05138 R22 2.04971 -0.00004 0.00008 -0.00004 0.00004 2.04975 A1 2.06788 -0.00007 -0.00025 -0.00016 -0.00033 2.06755 A2 1.49508 0.00007 -0.00277 -0.00042 -0.00321 1.49187 A3 1.60391 -0.00008 -0.00204 -0.00138 -0.00327 1.60064 A4 1.77721 -0.00009 0.00106 -0.00160 -0.00035 1.77687 A5 1.75445 0.00009 -0.00158 0.00132 -0.00012 1.75433 A6 2.10155 -0.00001 0.00018 0.00002 0.00021 2.10177 A7 2.10322 -0.00001 0.00014 -0.00002 0.00011 2.10334 A8 2.07840 0.00002 -0.00032 0.00000 -0.00033 2.07807 A9 1.23712 0.00000 0.00106 -0.00177 -0.00080 1.23633 A10 1.61928 -0.00005 -0.00065 -0.00100 -0.00145 1.61783 A11 1.90227 0.00013 0.00236 0.00340 0.00575 1.90803 A12 2.13352 0.00003 -0.00095 0.00006 -0.00076 2.13276 A13 2.10272 0.00003 0.00029 0.00010 0.00040 2.10312 A14 2.04634 -0.00006 0.00052 -0.00018 0.00022 2.04656 A15 2.04071 -0.00005 -0.00091 -0.00005 -0.00048 2.04024 A16 2.08575 -0.00022 0.00122 -0.00014 0.00086 2.08661 A17 2.15623 0.00027 -0.00043 0.00019 -0.00046 2.15577 A18 1.77996 0.00005 0.00705 0.00214 0.00931 1.78927 A19 1.75830 -0.00016 -0.01101 -0.00122 -0.01226 1.74604 A20 1.97524 0.00006 0.01100 0.00223 0.01338 1.98862 A21 1.34835 0.00006 -0.00096 -0.00108 -0.00212 1.34623 A22 1.34465 -0.00018 -0.01151 -0.00126 -0.01314 1.33151 A23 2.04024 -0.00006 -0.00025 -0.00002 -0.00008 2.04016 A24 2.15924 0.00022 -0.00020 0.00019 -0.00033 2.15892 A25 2.08220 -0.00017 0.00020 -0.00018 0.00019 2.08239 A26 1.41849 0.00006 0.00082 0.00059 0.00131 1.41980 A27 1.62649 -0.00002 -0.00387 -0.00133 -0.00524 1.62126 A28 2.12890 0.00004 -0.00102 -0.00001 -0.00089 2.12801 A29 2.04854 0.00000 0.00004 0.00032 0.00027 2.04880 A30 2.10512 -0.00003 0.00075 -0.00029 0.00045 2.10557 A31 2.10704 0.00004 -0.00011 0.00003 0.00003 2.10707 A32 2.07808 0.00001 -0.00024 0.00002 -0.00027 2.07781 A33 2.09806 -0.00005 0.00033 -0.00005 0.00024 2.09830 A34 2.14141 0.00008 -0.00069 0.00013 -0.00056 2.14086 A35 2.10743 -0.00003 0.00047 -0.00012 0.00035 2.10778 A36 2.03430 -0.00005 0.00020 -0.00001 0.00019 2.03449 A37 2.10860 -0.00003 0.00049 -0.00010 0.00039 2.10899 A38 2.14026 0.00007 -0.00069 0.00008 -0.00061 2.13965 A39 2.03401 -0.00003 0.00017 0.00002 0.00019 2.03420 D1 -1.53341 -0.00006 -0.00367 0.00147 -0.00237 -1.53579 D2 -0.31711 -0.00004 -0.00488 0.00005 -0.00504 -0.32215 D3 0.06306 -0.00004 -0.00636 0.00007 -0.00636 0.05671 D4 0.02503 0.00005 0.01168 0.00020 0.01169 0.03672 D5 -2.21176 -0.00015 0.01407 -0.00036 0.01344 -2.19832 D6 3.01993 -0.00003 0.00684 -0.00076 0.00615 3.02608 D7 -1.16022 -0.00006 0.00821 -0.00087 0.00734 -1.15288 D8 0.95676 0.00003 0.00761 -0.00047 0.00712 0.96388 D9 3.05979 0.00000 0.00898 -0.00058 0.00831 3.06810 D10 -1.18216 0.00005 0.00754 -0.00093 0.00675 -1.17541 D11 0.96919 0.00011 0.00657 -0.00018 0.00662 0.97581 D12 3.06526 0.00005 0.00753 0.00007 0.00772 3.07298 D13 1.38866 -0.00006 -0.00088 -0.00164 -0.00241 1.38625 D14 -0.02348 0.00002 -0.00124 0.00089 -0.00036 -0.02384 D15 -3.12680 0.00009 0.00241 0.00143 0.00389 -3.12291 D16 -1.75551 -0.00008 -0.00186 -0.00223 -0.00402 -1.75953 D17 3.11553 0.00000 -0.00222 0.00029 -0.00197 3.11356 D18 0.01221 0.00006 0.00144 0.00083 0.00228 0.01449 D19 -0.04297 -0.00003 -0.00231 -0.00011 -0.00243 -0.04540 D20 3.10190 -0.00003 -0.00196 -0.00071 -0.00272 3.09917 D21 3.10117 0.00000 -0.00135 0.00048 -0.00085 3.10032 D22 -0.03715 -0.00001 -0.00100 -0.00013 -0.00113 -0.03829 D23 -1.06588 0.00004 0.00775 0.00184 0.00963 -1.05626 D24 2.10815 0.00006 0.01018 0.00180 0.01202 2.12018 D25 0.13978 0.00001 0.00874 -0.00095 0.00786 0.14764 D26 -2.96937 0.00003 0.01117 -0.00098 0.01026 -2.95911 D27 -3.03891 -0.00005 0.00518 -0.00147 0.00375 -3.03516 D28 0.13512 -0.00003 0.00761 -0.00150 0.00615 0.14127 D29 0.94333 0.00001 -0.00780 -0.00022 -0.00795 0.93538 D30 1.33073 0.00004 -0.00877 0.00005 -0.00853 1.32219 D31 -0.18809 -0.00004 -0.01270 0.00026 -0.01247 -0.20057 D32 2.89394 -0.00005 -0.01663 0.00001 -0.01658 2.87735 D33 -2.23214 -0.00002 -0.01027 -0.00019 -0.01043 -2.24257 D34 -1.84474 0.00001 -0.01125 0.00007 -0.01101 -1.85575 D35 2.91962 -0.00007 -0.01517 0.00029 -0.01495 2.90467 D36 -0.28153 -0.00008 -0.01910 0.00003 -0.01906 -0.30059 D37 3.06544 -0.00009 -0.00558 0.00009 -0.00548 3.05996 D38 -0.06552 -0.00004 -0.00425 -0.00005 -0.00429 -0.06981 D39 -0.04144 -0.00007 -0.00297 0.00006 -0.00292 -0.04436 D40 3.11078 -0.00002 -0.00164 -0.00008 -0.00173 3.10905 D41 -1.78199 -0.00005 -0.00215 -0.00152 -0.00373 -1.78572 D42 1.32160 -0.00003 -0.00763 -0.00079 -0.00845 1.31314 D43 0.13323 0.00004 0.00981 0.00049 0.01032 0.14356 D44 -3.04637 0.00007 0.00433 0.00122 0.00560 -3.04077 D45 -2.95155 0.00004 0.01359 0.00072 0.01426 -2.93728 D46 0.15203 0.00007 0.00811 0.00145 0.00954 0.16158 D47 -1.19033 0.00004 -0.00115 0.00228 0.00114 -1.18919 D48 1.92323 0.00002 -0.00247 0.00234 -0.00012 1.92311 D49 -1.24256 -0.00005 0.00485 0.00229 0.00693 -1.23562 D50 1.87100 -0.00007 0.00352 0.00235 0.00567 1.87667 D51 3.13151 -0.00001 -0.00140 0.00039 -0.00096 3.13055 D52 -0.03812 -0.00003 -0.00273 0.00046 -0.00222 -0.04034 D53 -0.07100 -0.00002 -0.00545 0.00014 -0.00517 -0.07617 D54 3.04256 -0.00004 -0.00678 0.00020 -0.00644 3.03612 D55 -1.57378 -0.00002 -0.00080 -0.00253 -0.00344 -1.57722 D56 1.56450 -0.00002 -0.00115 -0.00191 -0.00315 1.56136 D57 -0.01682 -0.00001 -0.00226 -0.00059 -0.00287 -0.01968 D58 3.12147 -0.00001 -0.00261 0.00002 -0.00258 3.11889 D59 -3.11919 -0.00004 0.00339 -0.00136 0.00201 -3.11718 D60 0.01910 -0.00004 0.00304 -0.00075 0.00230 0.02140 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.047017 0.001800 NO RMS Displacement 0.011611 0.001200 NO Predicted change in Energy=-1.120472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.281063 0.138890 -0.218550 2 8 0 2.008270 1.579610 -0.309681 3 8 0 1.840153 -0.727841 -1.318900 4 6 0 -0.656379 -2.081301 0.616470 5 6 0 -1.539322 -1.509338 -0.234331 6 6 0 -1.909171 -0.099079 -0.140425 7 6 0 -1.126788 0.742966 0.814988 8 6 0 -0.249249 0.041858 1.747129 9 6 0 -0.015907 -1.292340 1.648502 10 1 0 -0.420744 -3.138467 0.538040 11 1 0 -2.033727 -2.103863 -0.998188 12 1 0 0.249626 0.636826 2.508096 13 1 0 0.659319 -1.782645 2.344974 14 6 0 -2.945676 0.368770 -0.872063 15 1 0 -3.310371 1.386971 -0.786471 16 1 0 -3.464439 -0.275414 -1.575810 17 6 0 -1.139356 2.095665 0.807206 18 1 0 -0.560295 2.661668 1.530209 19 1 0 -1.696488 2.670597 0.075364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469148 0.000000 3 O 1.468466 2.524108 0.000000 4 C 3.775589 4.621729 3.436595 0.000000 5 C 4.160798 4.704538 3.634264 1.352993 0.000000 6 C 4.197713 4.265324 3.980148 2.464058 1.460971 7 C 3.612002 3.434158 3.939479 2.870049 2.518755 8 C 3.205587 3.419289 3.789271 2.439662 2.827840 9 C 3.287914 4.022421 3.545292 1.448362 2.431653 10 H 4.314308 5.373917 3.790910 1.085944 2.121753 11 H 4.924955 5.511783 4.123498 2.122431 1.086910 12 H 3.436463 3.452758 4.363255 3.433265 3.915004 13 H 3.590823 4.491283 3.991361 2.192712 3.400226 14 C 5.272450 5.130691 4.930151 3.668714 2.431425 15 H 5.757115 5.343443 5.593193 4.587028 3.439488 16 H 5.918158 5.915635 5.330046 3.994060 2.651077 17 C 4.071905 3.379541 4.622769 4.209120 3.773700 18 H 4.182809 3.339696 5.036700 4.831139 4.633506 19 H 4.724070 3.881203 5.099135 4.894400 4.194337 6 7 8 9 10 6 C 0.000000 7 C 1.494651 0.000000 8 C 2.517552 1.459628 0.000000 9 C 2.865062 2.463996 1.358036 0.000000 10 H 3.451609 3.954835 3.406725 2.192076 0.000000 11 H 2.184130 3.494937 3.914747 3.425657 2.456036 12 H 3.495229 2.184581 1.087168 2.128637 4.310841 13 H 3.950791 3.451051 2.124083 1.086924 2.503957 14 C 1.352228 2.508888 3.773295 4.206671 4.545810 15 H 2.142214 2.783424 4.195107 4.895027 5.530268 16 H 2.123742 3.495373 4.634656 4.829358 4.682896 17 C 2.511478 1.352779 2.427728 3.667219 5.290083 18 H 3.497458 2.124587 2.647113 3.993061 5.886037 19 H 2.786199 2.141813 3.435050 4.583011 5.965468 11 12 13 14 15 11 H 0.000000 12 H 5.001910 0.000000 13 H 4.304928 2.459329 0.000000 14 C 2.638461 4.659108 5.289037 0.000000 15 H 3.722978 4.908204 5.967483 1.084924 0.000000 16 H 2.392449 5.595065 5.886398 1.085978 1.846705 17 C 4.657830 2.636381 4.543264 3.010798 2.784845 18 H 5.592323 2.390025 4.680088 4.088805 3.815072 19 H 4.905273 3.720452 5.525606 2.785049 2.234966 16 17 18 19 16 H 0.000000 17 C 4.087394 0.000000 18 H 5.167964 1.085543 0.000000 19 H 3.811956 1.084683 1.845965 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 16 0 -2.318941 -0.041665 0.161795 2 8 0 -2.177695 1.416016 0.278476 3 8 0 -1.908013 -0.877690 1.296958 4 6 0 0.858326 -2.001033 -0.404703 5 6 0 1.609428 -1.364356 0.523241 6 6 0 1.866287 0.072655 0.464443 7 6 0 1.105468 0.854274 -0.557422 8 6 0 0.377951 0.090049 -1.565981 9 6 0 0.249729 -1.259784 -1.490020 10 1 0 0.706347 -3.074837 -0.348844 11 1 0 2.080976 -1.921825 1.328378 12 1 0 -0.098330 0.647561 -2.368646 13 1 0 -0.316077 -1.799004 -2.245341 14 6 0 2.789313 0.619448 1.287583 15 1 0 3.073290 1.665290 1.236284 16 1 0 3.294646 0.015042 2.035032 17 6 0 1.003427 2.203163 -0.547454 18 1 0 0.446577 2.724779 -1.319618 19 1 0 1.441723 2.816525 0.232430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3279365 0.7457030 0.6490066 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.3655645479 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.17D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001488 -0.001252 -0.002623 Ang= 0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198007986 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0067 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 16 -0.000084494 0.000016836 0.000119384 2 8 0.000097725 0.000043255 -0.000090846 3 8 -0.000040949 0.000132432 0.000056515 4 6 0.000127538 0.000008934 0.000086997 5 6 -0.000053773 -0.000015780 -0.000049002 6 6 -0.000004519 -0.000061166 -0.000055159 7 6 0.000086087 0.000002803 -0.000001002 8 6 0.000131694 0.000046459 -0.000201575 9 6 -0.000136580 -0.000085857 -0.000019717 10 1 -0.000032961 -0.000003170 -0.000009292 11 1 -0.000099393 -0.000016325 0.000080984 12 1 -0.000070251 -0.000071469 0.000104211 13 1 0.000031329 0.000042021 0.000002222 14 6 -0.000051109 -0.000010985 -0.000044017 15 1 -0.000046894 -0.000029351 0.000021364 16 1 0.000022440 0.000003275 -0.000007500 17 6 0.000087673 0.000011641 0.000003150 18 1 0.000001077 -0.000015134 0.000006016 19 1 0.000035359 0.000001580 -0.000002731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201575 RMS 0.000066708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143172 RMS 0.000045945 Search for a local minimum. Step number 35 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 26 27 28 29 30 31 32 33 34 35 DE= -1.26D-05 DEPred=-1.12D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 1.5833D+00 2.0213D-01 Trust test= 1.12D+00 RLast= 6.74D-02 DXMaxT set to 9.41D-01 ITU= 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00167 0.00346 0.00447 0.01138 Eigenvalues --- 0.01572 0.02011 0.02172 0.02363 0.02612 Eigenvalues --- 0.02817 0.02837 0.02845 0.02966 0.03318 Eigenvalues --- 0.03611 0.04210 0.04826 0.07199 0.10374 Eigenvalues --- 0.11189 0.14581 0.15263 0.15875 0.16000 Eigenvalues --- 0.16002 0.16042 0.16114 0.18220 0.19009 Eigenvalues --- 0.20326 0.20618 0.28461 0.30851 0.32611 Eigenvalues --- 0.34673 0.34745 0.34854 0.34964 0.35005 Eigenvalues --- 0.35838 0.35948 0.35968 0.36185 0.47367 Eigenvalues --- 0.52750 0.53627 0.56435 0.57313 0.66570 Eigenvalues --- 1.03498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.18610047D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16304 -1.12361 -0.26277 0.08815 0.13519 Iteration 1 RMS(Cart)= 0.01756671 RMS(Int)= 0.00009967 Iteration 2 RMS(Cart)= 0.00012801 RMS(Int)= 0.00003403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77629 -0.00001 0.00049 -0.00014 0.00038 2.77667 R2 2.77500 -0.00004 -0.00012 0.00005 -0.00007 2.77493 R3 6.82569 -0.00011 -0.00011 -0.00185 -0.00204 6.82366 R4 6.05768 -0.00004 -0.00129 0.00042 -0.00082 6.05686 R5 6.48962 0.00008 0.00598 0.00128 0.00728 6.49690 R6 6.86776 0.00004 0.02403 0.00589 0.02994 6.89770 R7 2.55679 0.00005 0.00006 0.00016 0.00022 2.55701 R8 2.73701 -0.00008 0.00027 -0.00014 0.00012 2.73713 R9 2.05214 0.00000 0.00000 0.00002 0.00002 2.05216 R10 2.76083 -0.00003 -0.00004 -0.00006 -0.00007 2.76076 R11 2.05396 0.00000 0.00004 -0.00002 0.00002 2.05398 R12 2.82448 0.00014 -0.00053 -0.00007 -0.00059 2.82389 R13 2.55534 0.00006 -0.00002 0.00003 0.00002 2.55536 R14 2.75830 -0.00002 -0.00016 -0.00011 -0.00029 2.75801 R15 2.55638 0.00000 -0.00002 0.00001 -0.00001 2.55638 R16 2.56632 0.00000 0.00003 0.00010 0.00011 2.56643 R17 2.05445 0.00000 0.00001 -0.00003 -0.00002 2.05443 R18 2.05399 0.00000 0.00001 0.00002 0.00002 2.05401 R19 2.05021 -0.00001 0.00008 0.00001 0.00008 2.05029 R20 2.05220 -0.00001 0.00011 -0.00005 0.00005 2.05225 R21 2.05138 0.00000 0.00007 -0.00008 -0.00001 2.05137 R22 2.04975 -0.00002 0.00006 0.00000 0.00006 2.04982 A1 2.06755 -0.00004 -0.00059 0.00048 -0.00014 2.06742 A2 1.49187 0.00009 -0.00170 0.00078 -0.00091 1.49096 A3 1.60064 -0.00007 -0.00465 -0.00035 -0.00503 1.59561 A4 1.77687 -0.00008 -0.00024 -0.00007 -0.00035 1.77652 A5 1.75433 0.00008 -0.00013 -0.00024 -0.00044 1.75389 A6 2.10177 -0.00001 0.00024 -0.00010 0.00015 2.10192 A7 2.10334 -0.00002 0.00009 -0.00010 -0.00002 2.10332 A8 2.07807 0.00004 -0.00034 0.00019 -0.00015 2.07793 A9 1.23633 0.00001 -0.00224 0.00088 -0.00134 1.23499 A10 1.61783 -0.00007 0.00005 -0.00200 -0.00199 1.61584 A11 1.90803 0.00009 0.00723 0.00081 0.00804 1.91607 A12 2.13276 0.00002 -0.00114 0.00008 -0.00109 2.13167 A13 2.10312 0.00001 0.00052 -0.00014 0.00037 2.10349 A14 2.04656 -0.00003 0.00042 0.00008 0.00051 2.04707 A15 2.04024 -0.00001 -0.00068 0.00000 -0.00075 2.03949 A16 2.08661 -0.00010 0.00129 0.00021 0.00153 2.08814 A17 2.15577 0.00011 -0.00072 -0.00022 -0.00091 2.15486 A18 1.78927 0.00005 0.01267 0.00116 0.01382 1.80310 A19 1.74604 -0.00009 -0.01579 -0.00180 -0.01759 1.72846 A20 1.98862 0.00005 0.01844 0.00169 0.02009 2.00872 A21 1.34623 0.00004 -0.00401 0.00045 -0.00353 1.34270 A22 1.33151 -0.00009 -0.01672 -0.00195 -0.01855 1.31295 A23 2.04016 -0.00005 -0.00029 -0.00005 -0.00040 2.03976 A24 2.15892 0.00010 -0.00052 -0.00019 -0.00061 2.15831 A25 2.08239 -0.00005 0.00053 0.00023 0.00069 2.08308 A26 1.41980 0.00007 -0.00005 0.00173 0.00170 1.42150 A27 1.62126 -0.00001 -0.00544 -0.00006 -0.00547 1.61578 A28 2.12801 0.00003 -0.00132 0.00007 -0.00128 2.12673 A29 2.04880 0.00001 0.00057 0.00019 0.00078 2.04958 A30 2.10557 -0.00004 0.00055 -0.00022 0.00032 2.10589 A31 2.10707 0.00002 0.00011 -0.00002 0.00008 2.10715 A32 2.07781 0.00003 -0.00029 0.00019 -0.00009 2.07772 A33 2.09830 -0.00006 0.00018 -0.00017 0.00001 2.09831 A34 2.14086 0.00004 -0.00082 -0.00008 -0.00090 2.13996 A35 2.10778 -0.00003 0.00049 -0.00006 0.00043 2.10821 A36 2.03449 -0.00001 0.00031 0.00014 0.00045 2.03494 A37 2.10899 -0.00003 0.00052 -0.00007 0.00045 2.10944 A38 2.13965 0.00003 -0.00091 -0.00010 -0.00101 2.13864 A39 2.03420 0.00000 0.00034 0.00017 0.00051 2.03471 D1 -1.53579 -0.00007 -0.00731 -0.00170 -0.00894 -1.54473 D2 -0.32215 -0.00003 -0.00734 -0.00074 -0.00799 -0.33014 D3 0.05671 -0.00002 -0.00954 -0.00073 -0.01022 0.04649 D4 0.03672 0.00003 0.01745 0.00113 0.01859 0.05531 D5 -2.19832 -0.00006 0.01954 0.00164 0.02126 -2.17706 D6 3.02608 -0.00001 0.00993 0.00142 0.01133 3.03741 D7 -1.15288 -0.00005 0.01126 0.00115 0.01240 -1.14048 D8 0.96388 0.00002 0.01085 0.00078 0.01165 0.97553 D9 3.06810 -0.00003 0.01218 0.00051 0.01272 3.08082 D10 -1.17541 0.00002 0.01011 0.00079 0.01087 -1.16454 D11 0.97581 0.00006 0.00923 0.00150 0.01070 0.98651 D12 3.07298 0.00003 0.01157 0.00093 0.01247 3.08545 D13 1.38625 -0.00006 -0.00145 -0.00118 -0.00265 1.38360 D14 -0.02384 0.00003 -0.00048 0.00078 0.00030 -0.02354 D15 -3.12291 0.00006 0.00580 0.00028 0.00607 -3.11684 D16 -1.75953 -0.00008 -0.00397 -0.00187 -0.00585 -1.76538 D17 3.11356 0.00000 -0.00300 0.00009 -0.00290 3.11066 D18 0.01449 0.00003 0.00327 -0.00041 0.00287 0.01736 D19 -0.04540 -0.00003 -0.00431 -0.00049 -0.00479 -0.05019 D20 3.09917 -0.00003 -0.00453 -0.00032 -0.00483 3.09434 D21 3.10032 -0.00001 -0.00183 0.00019 -0.00164 3.09868 D22 -0.03829 0.00000 -0.00204 0.00035 -0.00168 -0.03997 D23 -1.05626 0.00003 0.01473 -0.00021 0.01448 -1.04178 D24 2.12018 0.00004 0.01831 -0.00003 0.01825 2.13843 D25 0.14764 0.00000 0.01228 -0.00048 0.01178 0.15942 D26 -2.95911 0.00001 0.01587 -0.00030 0.01555 -2.94356 D27 -3.03516 -0.00003 0.00620 0.00000 0.00619 -3.02897 D28 0.14127 -0.00002 0.00979 0.00017 0.00996 0.15123 D29 0.93538 0.00002 -0.01385 0.00131 -0.01257 0.92281 D30 1.32219 0.00003 -0.01511 0.00126 -0.01386 1.30833 D31 -0.20057 -0.00002 -0.01915 -0.00008 -0.01923 -0.21979 D32 2.87735 -0.00001 -0.02447 -0.00020 -0.02469 2.85267 D33 -2.24257 0.00000 -0.01754 0.00113 -0.01644 -2.25901 D34 -1.85575 0.00001 -0.01881 0.00108 -0.01774 -1.87349 D35 2.90467 -0.00004 -0.02285 -0.00025 -0.02310 2.88157 D36 -0.30059 -0.00003 -0.02817 -0.00038 -0.02856 -0.32915 D37 3.05996 -0.00006 -0.00838 -0.00045 -0.00883 3.05113 D38 -0.06981 -0.00003 -0.00659 -0.00021 -0.00680 -0.07661 D39 -0.04436 -0.00004 -0.00454 -0.00026 -0.00481 -0.04917 D40 3.10905 -0.00001 -0.00276 -0.00002 -0.00278 3.10628 D41 -1.78572 -0.00005 -0.00353 -0.00174 -0.00525 -1.79097 D42 1.31314 0.00000 -0.00911 -0.00077 -0.00987 1.30327 D43 0.14356 0.00003 0.01536 0.00036 0.01571 0.15927 D44 -3.04077 0.00007 0.00978 0.00133 0.01109 -3.02967 D45 -2.93728 0.00001 0.02047 0.00050 0.02097 -2.91631 D46 0.16158 0.00006 0.01489 0.00147 0.01635 0.17793 D47 -1.18919 0.00002 0.00184 -0.00026 0.00160 -1.18758 D48 1.92311 0.00001 -0.00011 -0.00023 -0.00032 1.92278 D49 -1.23562 -0.00001 0.01006 0.00059 0.01075 -1.22487 D50 1.87667 -0.00003 0.00811 0.00061 0.00882 1.88549 D51 3.13055 -0.00001 -0.00170 -0.00023 -0.00198 3.12858 D52 -0.04034 -0.00002 -0.00365 -0.00021 -0.00390 -0.04424 D53 -0.07617 0.00000 -0.00716 -0.00037 -0.00760 -0.08377 D54 3.03612 -0.00001 -0.00911 -0.00035 -0.00953 3.02659 D55 -1.57722 -0.00001 -0.00437 -0.00010 -0.00443 -1.58165 D56 1.56136 -0.00002 -0.00415 -0.00027 -0.00439 1.55697 D57 -0.01968 0.00000 -0.00363 -0.00009 -0.00372 -0.02341 D58 3.11889 -0.00001 -0.00341 -0.00026 -0.00368 3.11521 D59 -3.11718 -0.00005 0.00213 -0.00110 0.00104 -3.11614 D60 0.02140 -0.00006 0.00235 -0.00127 0.00108 0.02248 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.067502 0.001800 NO RMS Displacement 0.017580 0.001200 NO Predicted change in Energy=-7.998747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.290190 0.147390 -0.199773 2 8 0 2.024658 1.590641 -0.273960 3 8 0 1.852317 -0.702748 -1.314140 4 6 0 -0.656857 -2.082143 0.609494 5 6 0 -1.541378 -1.510561 -0.240109 6 6 0 -1.915826 -0.101963 -0.140273 7 6 0 -1.126116 0.740868 0.807905 8 6 0 -0.254902 0.039372 1.745434 9 6 0 -0.020491 -1.294581 1.645221 10 1 0 -0.419060 -3.138697 0.529212 11 1 0 -2.037024 -2.105069 -1.003185 12 1 0 0.241520 0.633679 2.508507 13 1 0 0.652497 -1.785813 2.343224 14 6 0 -2.964451 0.363630 -0.855921 15 1 0 -3.335359 1.378426 -0.757056 16 1 0 -3.487877 -0.279099 -1.557586 17 6 0 -1.122575 2.093435 0.784412 18 1 0 -0.540530 2.661339 1.503510 19 1 0 -1.668218 2.665430 0.041643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469348 0.000000 3 O 1.468428 2.524145 0.000000 4 C 3.782963 4.632532 3.449500 0.000000 5 C 4.175085 4.726014 3.650105 1.353110 0.000000 6 C 4.213821 4.290711 3.992219 2.463385 1.460933 7 C 3.610925 3.438012 3.931687 2.868617 2.517878 8 C 3.205151 3.417716 3.788418 2.439827 2.828373 9 C 3.289762 4.023729 3.551830 1.448428 2.431915 10 H 4.320859 5.383631 3.806698 1.085956 2.121857 11 H 4.944070 5.539612 4.146103 2.122763 1.086918 12 H 3.430496 3.440564 4.358134 3.433514 3.915530 13 H 3.589727 4.486972 3.998613 2.192724 3.400361 14 C 5.299862 5.170632 4.954632 3.668002 2.432479 15 H 5.785570 5.385927 5.617260 4.584471 3.439746 16 H 5.950765 5.960844 5.362500 3.995231 2.653508 17 C 4.050022 3.358278 4.590484 4.205109 3.770123 18 H 4.151396 3.299391 4.998194 4.828397 4.631053 19 H 4.697638 3.859030 5.057364 4.887203 4.187406 6 7 8 9 10 6 C 0.000000 7 C 1.494339 0.000000 8 C 2.516851 1.459476 0.000000 9 C 2.864022 2.463038 1.358096 0.000000 10 H 3.451126 3.953306 3.406798 2.192053 0.000000 11 H 2.184431 3.494161 3.915290 3.425981 2.456509 12 H 3.494475 2.184941 1.087159 2.128873 4.311009 13 H 3.949606 3.450331 2.124153 1.086936 2.503831 14 C 1.352236 2.508007 3.770125 4.203840 4.545757 15 H 2.141739 2.781428 4.188644 4.889197 5.528444 16 H 2.124028 3.494824 4.632871 4.828243 4.685046 17 C 2.510790 1.352776 2.428085 3.665274 5.285383 18 H 3.497042 2.124849 2.648550 3.992471 5.882553 19 H 2.784397 2.141254 3.434610 4.579099 5.957013 11 12 13 14 15 11 H 0.000000 12 H 5.002448 0.000000 13 H 4.305102 2.459707 0.000000 14 C 2.641266 4.655164 5.285540 0.000000 15 H 3.725720 4.900268 5.960464 1.084969 0.000000 16 H 2.397186 5.592377 5.884657 1.086006 1.847024 17 C 4.653940 2.638967 4.541953 3.012544 2.789942 18 H 5.589424 2.394374 4.680341 4.089226 3.816686 19 H 4.897483 3.722973 5.522368 2.790004 2.252479 16 17 18 19 16 H 0.000000 17 C 4.087607 0.000000 18 H 5.167527 1.085537 0.000000 19 H 3.812996 1.084716 1.846280 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 16 0 -2.322975 -0.058352 0.163863 2 8 0 -2.200651 1.402806 0.258930 3 8 0 -1.901831 -0.871845 1.311533 4 6 0 0.876718 -1.997616 -0.394738 5 6 0 1.630108 -1.352098 0.525381 6 6 0 1.878219 0.085947 0.456159 7 6 0 1.094854 0.858185 -0.555293 8 6 0 0.374133 0.085188 -1.561825 9 6 0 0.257947 -1.265488 -1.480581 10 1 0 0.732896 -3.072281 -0.333839 11 1 0 2.113915 -1.903204 1.327631 12 1 0 -0.110425 0.636020 -2.364136 13 1 0 -0.305707 -1.812360 -2.232015 14 6 0 2.815483 0.642191 1.256579 15 1 0 3.096822 1.687823 1.188315 16 1 0 3.336472 0.046100 1.999988 17 6 0 0.962921 2.204330 -0.533158 18 1 0 0.392222 2.720581 -1.298781 19 1 0 1.388954 2.819422 0.252188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3360567 0.7427066 0.6457653 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.1690175217 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.24D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002241 -0.001648 -0.003949 Ang= 0.55 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198015671 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0067 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 16 -0.000153993 0.000193226 0.000103303 2 8 0.000143229 -0.000157530 -0.000082324 3 8 -0.000046876 0.000126670 0.000070712 4 6 0.000118200 0.000022972 0.000077718 5 6 -0.000132354 -0.000023580 -0.000014588 6 6 0.000043913 -0.000032470 0.000014371 7 6 0.000099100 -0.000038377 -0.000059841 8 6 0.000192994 0.000044711 -0.000166895 9 6 -0.000127220 -0.000132913 0.000006355 10 1 -0.000038557 -0.000006089 -0.000009746 11 1 -0.000031673 -0.000013102 0.000025732 12 1 -0.000034521 -0.000060286 0.000078739 13 1 0.000024373 0.000036054 -0.000000320 14 6 0.000002068 0.000051054 -0.000020034 15 1 0.000041850 0.000020180 -0.000000345 16 1 0.000007857 -0.000018899 0.000009942 17 6 -0.000080632 0.000032501 -0.000029387 18 1 0.000025815 -0.000020310 -0.000008755 19 1 -0.000053573 -0.000023814 0.000005363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193226 RMS 0.000077240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195385 RMS 0.000043790 Search for a local minimum. Step number 36 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 27 28 29 30 31 32 33 34 35 36 DE= -7.68D-06 DEPred=-8.00D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.5833D+00 3.0932D-01 Trust test= 9.61D-01 RLast= 1.03D-01 DXMaxT set to 9.41D-01 ITU= 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00166 0.00342 0.00398 0.01067 Eigenvalues --- 0.01549 0.01931 0.02173 0.02363 0.02617 Eigenvalues --- 0.02829 0.02836 0.02864 0.02998 0.03129 Eigenvalues --- 0.03654 0.04185 0.04655 0.07219 0.10260 Eigenvalues --- 0.10855 0.14382 0.15250 0.15832 0.16000 Eigenvalues --- 0.16001 0.16042 0.16113 0.18207 0.19146 Eigenvalues --- 0.20280 0.20447 0.28493 0.30835 0.32657 Eigenvalues --- 0.34662 0.34745 0.34854 0.34964 0.35005 Eigenvalues --- 0.35846 0.35949 0.35968 0.36183 0.47806 Eigenvalues --- 0.52809 0.53616 0.56441 0.57298 0.67928 Eigenvalues --- 1.03684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-6.06372091D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.18843 -1.56260 -0.14178 0.93578 -0.41982 Iteration 1 RMS(Cart)= 0.00467484 RMS(Int)= 0.00004762 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00004701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77667 -0.00020 -0.00008 -0.00002 -0.00012 2.77655 R2 2.77493 -0.00006 -0.00020 -0.00003 -0.00020 2.77472 R3 6.82366 -0.00011 -0.00425 0.00022 -0.00393 6.81973 R4 6.05686 -0.00006 -0.00297 -0.00111 -0.00413 6.05273 R5 6.49690 0.00009 -0.00157 0.00340 0.00179 6.49869 R6 6.89770 0.00001 0.00490 0.00336 0.00826 6.90596 R7 2.55701 0.00006 0.00018 -0.00009 0.00010 2.55710 R8 2.73713 -0.00006 -0.00022 -0.00002 -0.00023 2.73690 R9 2.05216 0.00000 0.00001 -0.00001 0.00000 2.05216 R10 2.76076 -0.00003 -0.00009 -0.00005 -0.00017 2.76059 R11 2.05398 0.00000 -0.00002 0.00003 0.00001 2.05399 R12 2.82389 -0.00006 0.00020 0.00008 0.00025 2.82414 R13 2.55536 -0.00002 0.00006 0.00000 0.00006 2.55541 R14 2.75801 0.00004 0.00007 0.00008 0.00017 2.75819 R15 2.55638 -0.00001 -0.00008 0.00006 -0.00002 2.55636 R16 2.56643 0.00004 0.00003 -0.00006 -0.00003 2.56640 R17 2.05443 0.00001 -0.00004 0.00006 0.00002 2.05446 R18 2.05401 0.00000 0.00004 -0.00003 0.00000 2.05401 R19 2.05029 0.00000 0.00000 -0.00005 -0.00004 2.05025 R20 2.05225 0.00000 -0.00003 0.00000 -0.00003 2.05223 R21 2.05137 0.00000 -0.00004 0.00000 -0.00004 2.05133 R22 2.04982 0.00001 0.00000 -0.00002 -0.00002 2.04980 A1 2.06742 -0.00005 0.00018 -0.00028 -0.00003 2.06738 A2 1.49096 0.00010 0.00178 0.00112 0.00289 1.49385 A3 1.59561 -0.00008 -0.00052 -0.00088 -0.00137 1.59424 A4 1.77652 -0.00008 -0.00143 -0.00082 -0.00223 1.77429 A5 1.75389 0.00008 0.00094 0.00060 0.00163 1.75552 A6 2.10192 0.00000 -0.00006 0.00005 -0.00001 2.10191 A7 2.10332 -0.00004 -0.00003 -0.00013 -0.00016 2.10316 A8 2.07793 0.00003 0.00008 0.00008 0.00016 2.07809 A9 1.23499 0.00002 0.00040 -0.00014 0.00024 1.23522 A10 1.61584 -0.00009 -0.00439 -0.00094 -0.00530 1.61054 A11 1.91607 0.00006 0.00448 0.00079 0.00528 1.92134 A12 2.13167 -0.00002 0.00022 0.00007 0.00032 2.13199 A13 2.10349 0.00000 0.00010 -0.00007 0.00003 2.10352 A14 2.04707 0.00002 -0.00036 0.00002 -0.00033 2.04673 A15 2.03949 0.00004 0.00042 -0.00005 0.00038 2.03987 A16 2.08814 0.00006 -0.00015 -0.00024 -0.00039 2.08775 A17 2.15486 -0.00010 -0.00024 0.00030 0.00005 2.15491 A18 1.80310 0.00004 -0.00027 0.00105 0.00075 1.80385 A19 1.72846 0.00000 0.00090 -0.00049 0.00043 1.72889 A20 2.00872 0.00002 -0.00128 0.00108 -0.00018 2.00853 A21 1.34270 0.00002 0.00122 -0.00045 0.00077 1.34347 A22 1.31295 0.00003 0.00096 -0.00042 0.00040 1.31335 A23 2.03976 -0.00002 0.00006 0.00002 0.00015 2.03991 A24 2.15831 -0.00008 -0.00014 0.00021 -0.00004 2.15827 A25 2.08308 0.00010 0.00009 -0.00021 -0.00004 2.08304 A26 1.42150 0.00008 0.00266 0.00094 0.00358 1.42509 A27 1.61578 -0.00001 0.00077 -0.00124 -0.00051 1.61527 A28 2.12673 0.00000 0.00014 0.00003 0.00020 2.12693 A29 2.04958 0.00003 0.00026 0.00001 0.00029 2.04987 A30 2.10589 -0.00002 -0.00034 -0.00003 -0.00035 2.10554 A31 2.10715 0.00000 0.00017 -0.00005 0.00010 2.10725 A32 2.07772 0.00004 0.00007 0.00003 0.00011 2.07783 A33 2.09831 -0.00003 -0.00023 0.00002 -0.00021 2.09810 A34 2.13996 -0.00003 0.00012 0.00008 0.00020 2.14015 A35 2.10821 -0.00001 -0.00004 -0.00010 -0.00015 2.10807 A36 2.03494 0.00004 -0.00007 0.00003 -0.00004 2.03490 A37 2.10944 -0.00001 -0.00005 -0.00008 -0.00013 2.10931 A38 2.13864 -0.00003 0.00005 0.00011 0.00016 2.13880 A39 2.03471 0.00004 0.00001 -0.00002 -0.00002 2.03469 D1 -1.54473 -0.00006 0.00044 -0.00116 -0.00082 -1.54555 D2 -0.33014 -0.00001 0.00106 -0.00028 0.00065 -0.32949 D3 0.04649 0.00000 0.00176 -0.00037 0.00130 0.04779 D4 0.05531 0.00001 -0.00328 0.00051 -0.00273 0.05258 D5 -2.17706 0.00008 -0.00316 0.00007 -0.00316 -2.18022 D6 3.03741 -0.00003 -0.00190 0.00022 -0.00166 3.03575 D7 -1.14048 -0.00005 -0.00244 0.00034 -0.00206 -1.14254 D8 0.97553 0.00000 -0.00238 0.00030 -0.00213 0.97340 D9 3.08082 -0.00002 -0.00292 0.00042 -0.00254 3.07829 D10 -1.16454 0.00000 -0.00236 0.00017 -0.00216 -1.16670 D11 0.98651 0.00001 -0.00045 0.00064 0.00021 0.98672 D12 3.08545 0.00000 -0.00160 0.00045 -0.00114 3.08431 D13 1.38360 -0.00007 -0.00318 -0.00113 -0.00429 1.37930 D14 -0.02354 0.00003 0.00221 0.00019 0.00240 -0.02114 D15 -3.11684 0.00001 0.00231 -0.00025 0.00207 -3.11478 D16 -1.76538 -0.00008 -0.00416 -0.00142 -0.00557 -1.77096 D17 3.11066 0.00002 0.00123 -0.00009 0.00113 3.11179 D18 0.01736 0.00000 0.00133 -0.00054 0.00079 0.01815 D19 -0.05019 -0.00002 0.00129 -0.00015 0.00113 -0.04906 D20 3.09434 -0.00001 -0.00017 -0.00002 -0.00022 3.09412 D21 3.09868 -0.00001 0.00226 0.00013 0.00239 3.10107 D22 -0.03997 0.00000 0.00079 0.00026 0.00104 -0.03893 D23 -1.04178 0.00002 -0.00348 0.00049 -0.00292 -1.04470 D24 2.13843 0.00002 -0.00432 0.00022 -0.00404 2.13439 D25 0.15942 -0.00002 -0.00589 -0.00032 -0.00619 0.15324 D26 -2.94356 -0.00001 -0.00673 -0.00058 -0.00730 -2.95086 D27 -3.02897 -0.00001 -0.00597 0.00011 -0.00585 -3.03482 D28 0.15123 0.00000 -0.00681 -0.00015 -0.00697 0.14426 D29 0.92281 0.00005 0.00628 0.00032 0.00663 0.92944 D30 1.30833 0.00003 0.00704 0.00038 0.00740 1.31573 D31 -0.21979 0.00001 0.00611 0.00039 0.00650 -0.21330 D32 2.85267 0.00005 0.00712 0.00064 0.00777 2.86044 D33 -2.25901 0.00005 0.00716 0.00059 0.00778 -2.25123 D34 -1.87349 0.00003 0.00792 0.00064 0.00855 -1.86494 D35 2.88157 0.00001 0.00699 0.00065 0.00765 2.88922 D36 -0.32915 0.00005 0.00800 0.00091 0.00893 -0.32023 D37 3.05113 0.00003 0.00221 0.00052 0.00273 3.05387 D38 -0.07661 0.00001 0.00170 0.00004 0.00175 -0.07486 D39 -0.04917 0.00003 0.00130 0.00024 0.00153 -0.04763 D40 3.10628 0.00001 0.00079 -0.00024 0.00055 3.10682 D41 -1.79097 -0.00004 -0.00214 -0.00136 -0.00353 -1.79451 D42 1.30327 0.00001 0.00114 -0.00110 0.00003 1.30330 D43 0.15927 -0.00001 -0.00305 -0.00036 -0.00340 0.15587 D44 -3.02967 0.00004 0.00024 -0.00009 0.00016 -3.02951 D45 -2.91631 -0.00004 -0.00400 -0.00062 -0.00462 -2.92093 D46 0.17793 0.00001 -0.00071 -0.00035 -0.00106 0.17687 D47 -1.18758 0.00001 0.00131 0.00104 0.00230 -1.18528 D48 1.92278 0.00002 0.00180 0.00105 0.00280 1.92559 D49 -1.22487 0.00003 0.00020 0.00101 0.00104 -1.22384 D50 1.88549 0.00004 0.00070 0.00102 0.00154 1.88703 D51 3.12858 -0.00001 0.00093 -0.00002 0.00101 3.12959 D52 -0.04424 0.00000 0.00143 -0.00001 0.00151 -0.04273 D53 -0.08377 0.00002 0.00196 0.00025 0.00233 -0.08145 D54 3.02659 0.00003 0.00246 0.00026 0.00283 3.02942 D55 -1.58165 0.00000 -0.00159 -0.00093 -0.00258 -1.58423 D56 1.55697 -0.00001 -0.00011 -0.00106 -0.00122 1.55575 D57 -0.02341 0.00001 -0.00074 0.00024 -0.00050 -0.02390 D58 3.11521 0.00000 0.00074 0.00010 0.00087 3.11608 D59 -3.11614 -0.00004 -0.00413 -0.00003 -0.00419 -3.12033 D60 0.02248 -0.00005 -0.00265 -0.00017 -0.00282 0.01965 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.018557 0.001800 NO RMS Displacement 0.004676 0.001200 NO Predicted change in Energy=-3.003164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.289601 0.153580 -0.201772 2 8 0 2.023301 1.596515 -0.278086 3 8 0 1.850700 -0.698573 -1.314053 4 6 0 -0.659230 -2.084324 0.611885 5 6 0 -1.545045 -1.512725 -0.236438 6 6 0 -1.915018 -0.102786 -0.140223 7 6 0 -1.125081 0.739754 0.808232 8 6 0 -0.251953 0.038144 1.744038 9 6 0 -0.019007 -1.296106 1.644561 10 1 0 -0.424332 -3.141661 0.533394 11 1 0 -2.045053 -2.108073 -0.996016 12 1 0 0.244644 0.631869 2.507468 13 1 0 0.654843 -1.787172 2.341851 14 6 0 -2.959611 0.364729 -0.860553 15 1 0 -3.326287 1.381528 -0.766877 16 1 0 -3.483408 -0.278259 -1.561682 17 6 0 -1.124153 2.092357 0.787337 18 1 0 -0.541098 2.659846 1.505911 19 1 0 -1.673295 2.664891 0.047582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469285 0.000000 3 O 1.468321 2.523974 0.000000 4 C 3.790232 4.640754 3.453881 0.000000 5 C 4.181182 4.733096 3.654475 1.353161 0.000000 6 C 4.212877 4.291502 3.989170 2.463567 1.460844 7 C 3.608844 3.438958 3.927869 2.868970 2.518207 8 C 3.202967 3.419690 3.783626 2.439778 2.828351 9 C 3.292447 4.029249 3.550528 1.448307 2.431846 10 H 4.331803 5.394415 3.815431 1.085955 2.121809 11 H 4.953293 5.548954 4.155085 2.122831 1.086924 12 H 3.427914 3.442887 4.353564 3.433356 3.915519 13 H 3.592905 4.492892 3.997594 2.192686 3.400353 14 C 5.294601 5.165847 4.947259 3.668472 2.432149 15 H 5.776278 5.376172 5.606016 4.585445 3.439605 16 H 5.946719 5.957033 5.356370 3.995278 2.652815 17 C 4.048569 3.359681 4.588561 4.206139 3.771191 18 H 4.148542 3.299918 4.995185 4.829119 4.631850 19 H 4.698234 3.861645 5.058210 4.888948 4.189223 6 7 8 9 10 6 C 0.000000 7 C 1.494471 0.000000 8 C 2.517158 1.459569 0.000000 9 C 2.864319 2.463244 1.358081 0.000000 10 H 3.451183 3.953728 3.406837 2.192044 0.000000 11 H 2.184139 3.494535 3.915271 3.425901 2.456447 12 H 3.494872 2.185220 1.087172 2.128664 4.310920 13 H 3.949941 3.450430 2.124014 1.086938 2.503953 14 C 1.352265 2.508185 3.771202 4.204892 4.545932 15 H 2.141859 2.781753 4.190573 4.891099 5.529130 16 H 2.123955 3.494932 4.633594 4.828879 4.684694 17 C 2.510874 1.352765 2.428127 3.665769 5.286699 18 H 3.497077 2.124746 2.648325 3.992663 5.883613 19 H 2.784554 2.141327 3.434818 4.580012 5.959192 11 12 13 14 15 11 H 0.000000 12 H 5.002439 0.000000 13 H 4.305086 2.459156 0.000000 14 C 2.639984 4.656413 5.286809 0.000000 15 H 3.724430 4.902537 5.962737 1.084945 0.000000 16 H 2.395217 5.593272 5.885534 1.085992 1.846969 17 C 4.655321 2.639220 4.542256 3.011503 2.787517 18 H 5.590578 2.394409 4.680281 4.088633 3.815356 19 H 4.899846 3.723266 5.523111 2.787484 2.245606 16 17 18 19 16 H 0.000000 17 C 4.087028 0.000000 18 H 5.167183 1.085516 0.000000 19 H 3.811611 1.084707 1.846245 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 16 0 -2.322983 -0.061388 0.164343 2 8 0 -2.205434 1.400291 0.256411 3 8 0 -1.898104 -0.871110 1.313166 4 6 0 0.887024 -1.999082 -0.389784 5 6 0 1.638941 -1.347368 0.527242 6 6 0 1.876964 0.092203 0.456213 7 6 0 1.091158 0.857626 -0.558715 8 6 0 0.371779 0.078085 -1.561287 9 6 0 0.262027 -1.272856 -1.475863 10 1 0 0.750196 -3.074530 -0.326639 11 1 0 2.129022 -1.894217 1.328604 12 1 0 -0.114439 0.623664 -2.366196 13 1 0 -0.300150 -1.824401 -2.224988 14 6 0 2.807179 0.656241 1.259445 15 1 0 3.079906 1.704205 1.192380 16 1 0 3.330376 0.064512 2.004763 17 6 0 0.957103 2.203650 -0.543855 18 1 0 0.383932 2.714547 -1.311192 19 1 0 1.384131 2.823999 0.236788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3346693 0.7428185 0.6457612 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.1205398610 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.22D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001875 0.000075 -0.001409 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198020551 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0067 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 16 -0.000118641 0.000174010 0.000169467 2 8 0.000119691 -0.000098934 -0.000058288 3 8 -0.000068843 0.000050834 -0.000028539 4 6 0.000042539 -0.000005046 0.000027089 5 6 -0.000093920 -0.000026867 0.000041041 6 6 -0.000004725 0.000002093 0.000027175 7 6 0.000107618 -0.000008582 -0.000073375 8 6 0.000098895 0.000003716 -0.000116930 9 6 -0.000098201 -0.000080641 0.000039658 10 1 -0.000025127 -0.000004360 -0.000001488 11 1 0.000043417 -0.000006947 -0.000021292 12 1 0.000013352 -0.000013143 -0.000004052 13 1 0.000015707 0.000019065 -0.000004444 14 6 -0.000006404 0.000000686 -0.000020549 15 1 0.000000667 0.000000025 -0.000000722 16 1 0.000003356 -0.000010866 0.000004916 17 6 -0.000034414 0.000013311 0.000012301 18 1 0.000016931 -0.000006031 -0.000001092 19 1 -0.000011898 -0.000002324 0.000009123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174010 RMS 0.000057466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136372 RMS 0.000028314 Search for a local minimum. Step number 37 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 27 28 29 30 31 32 33 34 35 36 37 DE= -4.88D-06 DEPred=-3.00D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 1.5833D+00 9.9832D-02 Trust test= 1.63D+00 RLast= 3.33D-02 DXMaxT set to 9.41D-01 ITU= 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00165 0.00274 0.00371 0.00718 Eigenvalues --- 0.01341 0.01731 0.02151 0.02197 0.02370 Eigenvalues --- 0.02632 0.02833 0.02839 0.02955 0.03103 Eigenvalues --- 0.03551 0.03895 0.04305 0.07106 0.09554 Eigenvalues --- 0.10716 0.13943 0.15125 0.15737 0.15998 Eigenvalues --- 0.16000 0.16018 0.16114 0.18217 0.18963 Eigenvalues --- 0.20095 0.20298 0.28237 0.30810 0.32613 Eigenvalues --- 0.34644 0.34742 0.34861 0.34964 0.35004 Eigenvalues --- 0.35834 0.35948 0.35969 0.36180 0.47503 Eigenvalues --- 0.52485 0.53669 0.56430 0.57228 0.65154 Eigenvalues --- 1.03045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-6.15789740D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14080 -0.55150 -0.84247 0.23110 0.02208 Iteration 1 RMS(Cart)= 0.00786311 RMS(Int)= 0.00002640 Iteration 2 RMS(Cart)= 0.00002276 RMS(Int)= 0.00001040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77655 -0.00014 -0.00002 -0.00014 -0.00016 2.77639 R2 2.77472 0.00004 -0.00026 0.00003 -0.00024 2.77449 R3 6.81973 -0.00009 -0.00528 -0.00895 -0.01425 6.80548 R4 6.05273 -0.00006 -0.00521 -0.00722 -0.01242 6.04031 R5 6.49869 0.00007 0.00756 -0.00716 0.00040 6.49909 R6 6.90596 0.00000 0.02134 0.00101 0.02235 6.92830 R7 2.55710 0.00001 0.00024 0.00001 0.00024 2.55735 R8 2.73690 -0.00003 -0.00026 -0.00008 -0.00034 2.73657 R9 2.05216 0.00000 0.00001 0.00000 0.00001 2.05217 R10 2.76059 0.00000 -0.00024 0.00003 -0.00020 2.76039 R11 2.05399 0.00000 0.00002 0.00001 0.00002 2.05401 R12 2.82414 0.00002 0.00006 -0.00005 0.00002 2.82416 R13 2.55541 0.00001 0.00007 -0.00001 0.00007 2.55548 R14 2.75819 0.00001 0.00006 -0.00001 0.00005 2.75824 R15 2.55636 0.00000 -0.00003 0.00002 -0.00001 2.55634 R16 2.56640 0.00003 0.00004 0.00008 0.00013 2.56653 R17 2.05446 0.00000 0.00002 -0.00002 0.00000 2.05446 R18 2.05401 0.00000 0.00002 -0.00001 0.00001 2.05402 R19 2.05025 0.00000 -0.00002 0.00000 -0.00001 2.05024 R20 2.05223 0.00000 -0.00002 0.00000 -0.00002 2.05221 R21 2.05133 0.00001 -0.00006 0.00001 -0.00005 2.05128 R22 2.04980 0.00000 0.00001 0.00000 0.00000 2.04980 A1 2.06738 -0.00003 -0.00005 -0.00014 -0.00019 2.06719 A2 1.49385 0.00008 0.00373 0.00035 0.00409 1.49794 A3 1.59424 -0.00005 -0.00367 -0.00056 -0.00425 1.58999 A4 1.77429 -0.00006 -0.00266 0.00016 -0.00251 1.77177 A5 1.75552 0.00004 0.00165 -0.00011 0.00151 1.75703 A6 2.10191 -0.00001 0.00002 -0.00001 0.00000 2.10191 A7 2.10316 -0.00002 -0.00023 -0.00009 -0.00032 2.10284 A8 2.07809 0.00002 0.00019 0.00011 0.00029 2.07838 A9 1.23522 0.00003 -0.00041 0.00155 0.00115 1.23638 A10 1.61054 -0.00005 -0.00673 -0.00260 -0.00932 1.60122 A11 1.92134 0.00001 0.00923 -0.00002 0.00921 1.93055 A12 2.13199 0.00001 -0.00008 -0.00001 -0.00009 2.13190 A13 2.10352 -0.00002 0.00014 -0.00015 -0.00002 2.10350 A14 2.04673 0.00001 -0.00014 0.00021 0.00009 2.04683 A15 2.03987 0.00001 0.00012 -0.00001 0.00012 2.03999 A16 2.08775 -0.00004 0.00023 -0.00005 0.00018 2.08793 A17 2.15491 0.00002 -0.00036 0.00007 -0.00030 2.15462 A18 1.80385 0.00003 0.00654 0.00174 0.00829 1.81213 A19 1.72889 -0.00003 -0.00652 -0.00184 -0.00837 1.72052 A20 2.00853 0.00002 0.00808 0.00258 0.01066 2.01919 A21 1.34347 0.00002 -0.00071 0.00031 -0.00040 1.34307 A22 1.31335 -0.00001 -0.00690 -0.00244 -0.00931 1.30404 A23 2.03991 -0.00003 -0.00005 -0.00004 -0.00009 2.03982 A24 2.15827 0.00002 -0.00032 0.00003 -0.00027 2.15800 A25 2.08304 0.00002 0.00033 0.00003 0.00034 2.08338 A26 1.42509 0.00007 0.00465 0.00279 0.00746 1.43255 A27 1.61527 -0.00004 -0.00231 -0.00149 -0.00380 1.61147 A28 2.12693 0.00002 -0.00030 0.00005 -0.00026 2.12667 A29 2.04987 -0.00001 0.00074 -0.00001 0.00073 2.05061 A30 2.10554 -0.00001 -0.00034 -0.00002 -0.00036 2.10518 A31 2.10725 0.00000 0.00016 -0.00003 0.00014 2.10739 A32 2.07783 0.00002 0.00015 0.00007 0.00022 2.07805 A33 2.09810 -0.00002 -0.00031 -0.00004 -0.00036 2.09775 A34 2.14015 0.00001 -0.00016 -0.00003 -0.00019 2.13996 A35 2.10807 -0.00001 -0.00001 -0.00008 -0.00009 2.10797 A36 2.03490 0.00001 0.00018 0.00011 0.00028 2.03518 A37 2.10931 -0.00001 0.00002 -0.00005 -0.00003 2.10928 A38 2.13880 0.00000 -0.00026 -0.00003 -0.00029 2.13850 A39 2.03469 0.00001 0.00024 0.00008 0.00032 2.03502 D1 -1.54555 -0.00007 -0.00570 -0.00161 -0.00729 -1.55284 D2 -0.32949 -0.00002 -0.00263 -0.00147 -0.00407 -0.33356 D3 0.04779 -0.00001 -0.00285 -0.00115 -0.00397 0.04382 D4 0.05258 0.00002 0.00476 0.00203 0.00679 0.05937 D5 -2.18022 0.00000 0.00535 0.00211 0.00747 -2.17275 D6 3.03575 -0.00001 0.00316 0.00128 0.00445 3.04020 D7 -1.14254 -0.00002 0.00299 0.00138 0.00436 -1.13818 D8 0.97340 0.00001 0.00255 0.00135 0.00392 0.97732 D9 3.07829 0.00000 0.00237 0.00145 0.00383 3.08212 D10 -1.16670 0.00000 0.00213 0.00144 0.00357 -1.16313 D11 0.98672 0.00003 0.00474 0.00216 0.00693 0.99365 D12 3.08431 0.00002 0.00400 0.00123 0.00520 3.08951 D13 1.37930 -0.00005 -0.00575 -0.00218 -0.00791 1.37139 D14 -0.02114 0.00001 0.00303 0.00003 0.00307 -0.01807 D15 -3.11478 -0.00002 0.00492 -0.00135 0.00358 -3.11120 D16 -1.77096 -0.00004 -0.00868 -0.00212 -0.01079 -1.78174 D17 3.11179 0.00001 0.00010 0.00009 0.00019 3.11198 D18 0.01815 -0.00002 0.00199 -0.00129 0.00070 0.01885 D19 -0.04906 -0.00002 -0.00095 -0.00071 -0.00165 -0.05072 D20 3.09412 0.00000 -0.00242 0.00009 -0.00233 3.09179 D21 3.10107 -0.00002 0.00194 -0.00077 0.00118 3.10226 D22 -0.03893 0.00000 0.00047 0.00004 0.00051 -0.03842 D23 -1.04470 0.00001 0.00274 0.00031 0.00305 -1.04165 D24 2.13439 0.00001 0.00306 0.00001 0.00308 2.13747 D25 0.15324 0.00001 -0.00216 0.00045 -0.00171 0.15152 D26 -2.95086 0.00001 -0.00185 0.00016 -0.00169 -2.95255 D27 -3.03482 0.00003 -0.00399 0.00178 -0.00221 -3.03703 D28 0.14426 0.00003 -0.00367 0.00149 -0.00218 0.14208 D29 0.92944 0.00002 0.00212 0.00088 0.00300 0.93243 D30 1.31573 0.00001 0.00239 0.00132 0.00373 1.31946 D31 -0.21330 0.00000 -0.00067 -0.00029 -0.00096 -0.21425 D32 2.86044 0.00002 -0.00130 -0.00011 -0.00141 2.85903 D33 -2.25123 0.00002 0.00181 0.00118 0.00298 -2.24825 D34 -1.86494 0.00001 0.00208 0.00162 0.00371 -1.86123 D35 2.88922 0.00000 -0.00098 0.00001 -0.00097 2.88825 D36 -0.32023 0.00002 -0.00162 0.00019 -0.00143 -0.32165 D37 3.05387 0.00000 -0.00065 0.00033 -0.00032 3.05354 D38 -0.07486 0.00001 -0.00089 0.00047 -0.00042 -0.07528 D39 -0.04763 0.00000 -0.00032 0.00002 -0.00031 -0.04794 D40 3.10682 0.00000 -0.00056 0.00016 -0.00040 3.10642 D41 -1.79451 -0.00004 -0.00608 -0.00339 -0.00947 -1.80397 D42 1.30330 -0.00002 -0.00338 -0.00289 -0.00627 1.29703 D43 0.15587 -0.00001 0.00267 -0.00035 0.00231 0.15818 D44 -3.02951 0.00001 0.00537 0.00014 0.00551 -3.02400 D45 -2.92093 -0.00003 0.00330 -0.00053 0.00277 -2.91816 D46 0.17687 -0.00001 0.00600 -0.00003 0.00597 0.18284 D47 -1.18528 0.00002 0.00333 0.00072 0.00406 -1.18122 D48 1.92559 0.00002 0.00310 0.00071 0.00382 1.92941 D49 -1.22384 0.00001 0.00573 0.00153 0.00728 -1.21656 D50 1.88703 0.00001 0.00550 0.00151 0.00704 1.89407 D51 3.12959 -0.00001 0.00023 -0.00008 0.00014 3.12973 D52 -0.04273 -0.00001 0.00000 -0.00009 -0.00010 -0.04283 D53 -0.08145 0.00001 -0.00043 0.00011 -0.00034 -0.08178 D54 3.02942 0.00001 -0.00066 0.00010 -0.00058 3.02885 D55 -1.58423 0.00000 -0.00465 0.00027 -0.00438 -1.58861 D56 1.55575 -0.00002 -0.00315 -0.00055 -0.00369 1.55206 D57 -0.02390 0.00002 -0.00197 0.00087 -0.00111 -0.02501 D58 3.11608 0.00000 -0.00047 0.00005 -0.00042 3.11565 D59 -3.12033 0.00000 -0.00478 0.00035 -0.00443 -3.12476 D60 0.01965 -0.00002 -0.00329 -0.00046 -0.00375 0.01591 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.038608 0.001800 NO RMS Displacement 0.007863 0.001200 NO Predicted change in Energy=-3.889908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.290188 0.167192 -0.194835 2 8 0 2.027362 1.611014 -0.264534 3 8 0 1.851483 -0.678143 -1.312218 4 6 0 -0.663194 -2.088249 0.612400 5 6 0 -1.550927 -1.516550 -0.234055 6 6 0 -1.916733 -0.105486 -0.140073 7 6 0 -1.122374 0.737057 0.804698 8 6 0 -0.249971 0.035015 1.740897 9 6 0 -0.019794 -1.299884 1.642736 10 1 0 -0.431448 -3.146401 0.535443 11 1 0 -2.055811 -2.112730 -0.989760 12 1 0 0.246170 0.627700 2.505430 13 1 0 0.653892 -1.791140 2.340055 14 6 0 -2.961682 0.363596 -0.858932 15 1 0 -3.325212 1.381599 -0.766149 16 1 0 -3.488690 -0.279271 -1.557747 17 6 0 -1.116861 2.089569 0.779456 18 1 0 -0.530708 2.657317 1.495261 19 1 0 -1.665173 2.661328 0.038486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469202 0.000000 3 O 1.468195 2.523650 0.000000 4 C 3.802777 4.657537 3.466433 0.000000 5 C 4.194125 4.752550 3.666300 1.353291 0.000000 6 C 4.216104 4.303225 3.987645 2.463519 1.460735 7 C 3.601304 3.439171 3.915093 2.868829 2.518215 8 C 3.196395 3.419324 3.774416 2.439776 2.828475 9 C 3.296210 4.037556 3.552463 1.448129 2.431801 10 H 4.349771 5.414675 3.836395 1.085962 2.121739 11 H 4.971686 5.573556 4.174802 2.122946 1.086936 12 H 3.417822 3.436895 4.342429 3.433204 3.915628 13 H 3.596971 4.499440 4.001511 2.192666 3.400393 14 C 5.297333 5.176864 4.945427 3.668707 2.432211 15 H 5.773552 5.380920 5.598116 4.585475 3.439546 16 H 5.954182 5.972638 5.360674 3.995668 2.652912 17 C 4.031471 3.347398 4.565785 4.205696 3.770902 18 H 4.124876 3.276485 4.968105 4.828809 4.631689 19 H 4.681883 3.850948 5.034216 4.887926 4.188316 6 7 8 9 10 6 C 0.000000 7 C 1.494482 0.000000 8 C 2.517118 1.459596 0.000000 9 C 2.864153 2.463153 1.358150 0.000000 10 H 3.451023 3.953622 3.406972 2.192072 0.000000 11 H 2.184111 3.494663 3.915399 3.425802 2.456273 12 H 3.494910 2.185717 1.087172 2.128511 4.310899 13 H 3.949757 3.450251 2.123865 1.086941 2.504260 14 C 1.352300 2.508025 3.771001 4.204785 4.546036 15 H 2.141776 2.781275 4.189949 4.890692 5.529086 16 H 2.123924 3.494785 4.633479 4.828870 4.684934 17 C 2.510695 1.352758 2.428386 3.665678 5.286276 18 H 3.496922 2.124699 2.648702 3.992771 5.883387 19 H 2.783958 2.141151 3.434897 4.579529 5.958083 11 12 13 14 15 11 H 0.000000 12 H 5.002542 0.000000 13 H 4.305065 2.458532 0.000000 14 C 2.640059 4.656071 5.286661 0.000000 15 H 3.724475 4.901669 5.962219 1.084939 0.000000 16 H 2.395271 5.592958 5.885542 1.085982 1.847117 17 C 4.655219 2.640814 4.542130 3.011089 2.786921 18 H 5.590583 2.396524 4.680356 4.088155 3.814536 19 H 4.899134 3.724873 5.522659 2.786730 2.245189 16 17 18 19 16 H 0.000000 17 C 4.086501 0.000000 18 H 5.166630 1.085491 0.000000 19 H 3.810551 1.084708 1.846407 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 16 0 -2.322577 -0.075132 0.166603 2 8 0 -2.223308 1.388802 0.241439 3 8 0 -1.887000 -0.865626 1.324613 4 6 0 0.912057 -1.999329 -0.377196 5 6 0 1.661793 -1.333089 0.531327 6 6 0 1.879847 0.109078 0.451613 7 6 0 1.078220 0.858665 -0.562778 8 6 0 0.364960 0.064316 -1.558112 9 6 0 0.272758 -1.287443 -1.464206 10 1 0 0.790199 -3.076183 -0.307554 11 1 0 2.165303 -1.869500 1.331434 12 1 0 -0.128797 0.598180 -2.366279 13 1 0 -0.285585 -1.850225 -2.207826 14 6 0 2.806724 0.690050 1.246652 15 1 0 3.064769 1.741223 1.172216 16 1 0 3.341777 0.109501 1.992331 17 6 0 0.925019 2.202682 -0.552734 18 1 0 0.340821 2.702116 -1.319266 19 1 0 1.346932 2.832014 0.223487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3367960 0.7423271 0.6448455 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.1088412981 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004178 -0.000853 -0.004281 Ang= 0.69 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198024966 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0067 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 16 -0.000032443 0.000094589 0.000225687 2 8 0.000086944 0.000013279 -0.000027388 3 8 -0.000109041 -0.000046232 -0.000136142 4 6 -0.000090897 -0.000042513 -0.000031396 5 6 -0.000000967 -0.000025872 0.000074232 6 6 -0.000031889 0.000052656 0.000040754 7 6 0.000083203 -0.000000299 -0.000097329 8 6 -0.000030414 -0.000081764 0.000007496 9 6 -0.000021039 0.000017034 0.000069647 10 1 0.000005481 0.000001358 0.000014034 11 1 0.000098749 0.000011105 -0.000066299 12 1 0.000098142 0.000057604 -0.000117548 13 1 -0.000006861 -0.000014076 -0.000006519 14 6 0.000010462 -0.000042736 0.000000188 15 1 -0.000013832 -0.000007263 -0.000015776 16 1 -0.000012766 0.000000274 -0.000003271 17 6 -0.000044291 -0.000020697 0.000057846 18 1 0.000011084 0.000014688 -0.000009442 19 1 0.000000376 0.000018864 0.000021228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225687 RMS 0.000060035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150644 RMS 0.000030037 Search for a local minimum. Step number 38 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 27 28 29 30 31 32 33 34 35 36 37 38 DE= -4.41D-06 DEPred=-3.89D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 1.5833D+00 1.5108D-01 Trust test= 1.13D+00 RLast= 5.04D-02 DXMaxT set to 9.41D-01 ITU= 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00163 0.00246 0.00367 0.00615 Eigenvalues --- 0.01300 0.01698 0.02083 0.02184 0.02386 Eigenvalues --- 0.02630 0.02834 0.02839 0.02951 0.03188 Eigenvalues --- 0.03587 0.04109 0.04390 0.07110 0.09461 Eigenvalues --- 0.10714 0.13927 0.15158 0.15735 0.15998 Eigenvalues --- 0.16001 0.16017 0.16113 0.18233 0.18955 Eigenvalues --- 0.20087 0.20277 0.28268 0.30787 0.32612 Eigenvalues --- 0.34635 0.34743 0.34857 0.34964 0.35004 Eigenvalues --- 0.35832 0.35948 0.35968 0.36179 0.47275 Eigenvalues --- 0.52533 0.53669 0.56427 0.57193 0.65566 Eigenvalues --- 1.02776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.61140868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69194 -1.24168 0.47819 -0.14554 0.21709 Iteration 1 RMS(Cart)= 0.00316880 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00001026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77639 -0.00002 -0.00015 0.00011 -0.00005 2.77634 R2 2.77449 0.00015 -0.00003 0.00007 0.00004 2.77453 R3 6.80548 -0.00004 -0.00717 -0.00016 -0.00730 6.79817 R4 6.04031 -0.00006 -0.00605 -0.00144 -0.00751 6.03280 R5 6.49909 0.00006 -0.00043 0.00577 0.00534 6.50443 R6 6.92830 -0.00003 0.00440 0.00214 0.00653 6.93484 R7 2.55735 -0.00004 0.00009 -0.00003 0.00006 2.55740 R8 2.73657 0.00003 -0.00017 0.00005 -0.00012 2.73644 R9 2.05217 0.00000 0.00001 0.00000 0.00001 2.05218 R10 2.76039 0.00003 -0.00005 0.00003 -0.00002 2.76037 R11 2.05401 -0.00001 0.00000 -0.00001 -0.00001 2.05400 R12 2.82416 0.00003 0.00002 0.00001 0.00002 2.82418 R13 2.55548 0.00001 0.00002 0.00000 0.00001 2.55549 R14 2.75824 0.00000 -0.00001 0.00009 0.00008 2.75832 R15 2.55634 0.00001 0.00000 -0.00002 -0.00001 2.55633 R16 2.56653 0.00001 0.00010 -0.00010 0.00001 2.56654 R17 2.05446 -0.00001 -0.00001 0.00001 0.00000 2.05445 R18 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R19 2.05024 0.00000 0.00000 -0.00001 -0.00001 2.05023 R20 2.05221 0.00001 -0.00002 0.00002 0.00000 2.05221 R21 2.05128 0.00001 -0.00002 0.00000 -0.00002 2.05126 R22 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 A1 2.06719 -0.00002 -0.00003 -0.00009 -0.00011 2.06708 A2 1.49794 0.00005 0.00200 0.00175 0.00375 1.50168 A3 1.58999 -0.00002 -0.00112 -0.00115 -0.00226 1.58773 A4 1.77177 -0.00003 -0.00041 -0.00074 -0.00115 1.77063 A5 1.75703 0.00000 0.00021 0.00062 0.00085 1.75787 A6 2.10191 -0.00001 -0.00005 0.00004 -0.00001 2.10189 A7 2.10284 0.00002 -0.00016 0.00011 -0.00005 2.10279 A8 2.07838 -0.00001 0.00020 -0.00015 0.00005 2.07844 A9 1.23638 0.00004 0.00094 0.00037 0.00130 1.23768 A10 1.60122 -0.00001 -0.00308 -0.00102 -0.00409 1.59712 A11 1.93055 -0.00004 0.00165 0.00075 0.00239 1.93294 A12 2.13190 0.00002 0.00000 0.00003 0.00005 2.13194 A13 2.10350 -0.00002 -0.00014 0.00010 -0.00004 2.10346 A14 2.04683 0.00000 0.00016 -0.00013 0.00002 2.04685 A15 2.03999 0.00000 0.00003 -0.00007 -0.00002 2.03996 A16 2.08793 -0.00008 0.00004 -0.00014 -0.00011 2.08782 A17 2.15462 0.00009 -0.00007 0.00022 0.00014 2.15476 A18 1.81213 0.00002 0.00231 0.00097 0.00329 1.81542 A19 1.72052 -0.00001 -0.00211 -0.00043 -0.00254 1.71799 A20 2.01919 0.00001 0.00313 0.00133 0.00447 2.02366 A21 1.34307 0.00000 0.00002 -0.00074 -0.00073 1.34234 A22 1.30404 -0.00001 -0.00248 -0.00039 -0.00291 1.30113 A23 2.03982 -0.00003 -0.00010 0.00005 -0.00004 2.03978 A24 2.15800 0.00004 -0.00006 0.00015 0.00006 2.15806 A25 2.08338 -0.00002 0.00017 -0.00018 0.00001 2.08338 A26 1.43255 0.00004 0.00279 0.00087 0.00365 1.43619 A27 1.61147 -0.00006 -0.00082 -0.00188 -0.00270 1.60877 A28 2.12667 0.00002 0.00000 0.00003 0.00004 2.12671 A29 2.05061 -0.00004 0.00024 -0.00018 0.00006 2.05066 A30 2.10518 0.00001 -0.00018 0.00012 -0.00006 2.10512 A31 2.10739 0.00000 0.00003 -0.00004 -0.00001 2.10737 A32 2.07805 -0.00002 0.00016 -0.00011 0.00005 2.07810 A33 2.09775 0.00002 -0.00018 0.00015 -0.00004 2.09771 A34 2.13996 0.00002 -0.00005 0.00009 0.00004 2.14000 A35 2.10797 0.00000 -0.00009 0.00003 -0.00006 2.10792 A36 2.03518 -0.00002 0.00014 -0.00012 0.00002 2.03520 A37 2.10928 0.00000 -0.00007 0.00005 -0.00002 2.10926 A38 2.13850 0.00003 -0.00009 0.00010 0.00002 2.13852 A39 2.03502 -0.00003 0.00015 -0.00015 0.00000 2.03501 D1 -1.55284 -0.00005 -0.00344 -0.00264 -0.00609 -1.55893 D2 -0.33356 -0.00002 -0.00151 -0.00081 -0.00235 -0.33591 D3 0.04382 -0.00001 -0.00135 -0.00104 -0.00240 0.04141 D4 0.05937 0.00002 0.00233 0.00129 0.00361 0.06298 D5 -2.17275 -0.00003 0.00247 0.00094 0.00338 -2.16937 D6 3.04020 0.00000 0.00184 0.00145 0.00330 3.04350 D7 -1.13818 0.00002 0.00167 0.00181 0.00348 -1.13471 D8 0.97732 0.00001 0.00150 0.00123 0.00272 0.98004 D9 3.08212 0.00003 0.00133 0.00158 0.00290 3.08502 D10 -1.16313 0.00001 0.00142 0.00114 0.00257 -1.16056 D11 0.99365 0.00002 0.00248 0.00151 0.00399 0.99764 D12 3.08951 0.00001 0.00166 0.00109 0.00276 3.09227 D13 1.37139 -0.00002 -0.00240 -0.00134 -0.00374 1.36765 D14 -0.01807 -0.00002 0.00086 -0.00029 0.00057 -0.01750 D15 -3.11120 -0.00005 0.00006 -0.00029 -0.00022 -3.11142 D16 -1.78174 0.00000 -0.00311 -0.00108 -0.00419 -1.78593 D17 3.11198 0.00000 0.00015 -0.00002 0.00012 3.11210 D18 0.01885 -0.00003 -0.00065 -0.00002 -0.00067 0.01818 D19 -0.05072 0.00000 -0.00089 0.00012 -0.00077 -0.05149 D20 3.09179 0.00001 -0.00055 0.00025 -0.00031 3.09148 D21 3.10226 -0.00002 -0.00019 -0.00014 -0.00033 3.10193 D22 -0.03842 -0.00001 0.00015 -0.00001 0.00013 -0.03829 D23 -1.04165 0.00000 0.00059 0.00035 0.00095 -1.04069 D24 2.13747 -0.00001 0.00043 0.00029 0.00073 2.13820 D25 0.15152 0.00003 -0.00034 0.00011 -0.00022 0.15131 D26 -2.95255 0.00002 -0.00049 0.00005 -0.00044 -2.95299 D27 -3.03703 0.00005 0.00043 0.00012 0.00055 -3.03648 D28 0.14208 0.00004 0.00027 0.00005 0.00033 0.14241 D29 0.93243 0.00000 0.00106 0.00011 0.00118 0.93361 D30 1.31946 0.00000 0.00136 -0.00002 0.00134 1.32079 D31 -0.21425 0.00000 -0.00015 0.00021 0.00005 -0.21420 D32 2.85903 0.00002 0.00012 0.00041 0.00053 2.85956 D33 -2.24825 0.00000 0.00122 0.00017 0.00140 -2.24685 D34 -1.86123 0.00000 0.00152 0.00004 0.00156 -1.85966 D35 2.88825 0.00000 0.00002 0.00026 0.00028 2.88853 D36 -0.32165 0.00002 0.00028 0.00047 0.00076 -0.32090 D37 3.05354 0.00000 0.00009 0.00020 0.00030 3.05384 D38 -0.07528 0.00001 0.00016 0.00005 0.00022 -0.07506 D39 -0.04794 0.00000 -0.00008 0.00014 0.00006 -0.04788 D40 3.10642 0.00000 -0.00001 -0.00001 -0.00001 3.10641 D41 -1.80397 -0.00004 -0.00342 -0.00152 -0.00494 -1.80892 D42 1.29703 -0.00006 -0.00181 -0.00212 -0.00393 1.29310 D43 0.15818 -0.00002 0.00010 -0.00036 -0.00026 0.15793 D44 -3.02400 -0.00004 0.00171 -0.00096 0.00076 -3.02324 D45 -2.91816 -0.00004 -0.00014 -0.00057 -0.00071 -2.91887 D46 0.18284 -0.00006 0.00147 -0.00117 0.00030 0.18314 D47 -1.18122 0.00002 0.00118 0.00104 0.00221 -1.17901 D48 1.92941 0.00002 0.00115 0.00104 0.00218 1.93159 D49 -1.21656 0.00000 0.00219 0.00142 0.00358 -1.21298 D50 1.89407 0.00000 0.00216 0.00142 0.00355 1.89762 D51 3.12973 -0.00001 -0.00011 0.00006 -0.00003 3.12970 D52 -0.04283 -0.00001 -0.00014 0.00006 -0.00006 -0.04288 D53 -0.08178 0.00001 0.00015 0.00028 0.00046 -0.08133 D54 3.02885 0.00001 0.00012 0.00028 0.00043 3.02927 D55 -1.58861 -0.00001 -0.00055 -0.00086 -0.00142 -1.59003 D56 1.55206 -0.00002 -0.00089 -0.00099 -0.00189 1.55017 D57 -0.02501 0.00002 0.00040 0.00021 0.00061 -0.02440 D58 3.11565 0.00001 0.00005 0.00009 0.00014 3.11580 D59 -3.12476 0.00004 -0.00128 0.00084 -0.00044 -3.12520 D60 0.01591 0.00003 -0.00162 0.00071 -0.00090 0.01500 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016654 0.001800 NO RMS Displacement 0.003169 0.001200 NO Predicted change in Energy=-9.907649D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.289595 0.172214 -0.191926 2 8 0 2.031930 1.617048 -0.259341 3 8 0 1.849988 -0.669330 -1.311844 4 6 0 -0.665304 -2.089998 0.613173 5 6 0 -1.553328 -1.518130 -0.232910 6 6 0 -1.917409 -0.106559 -0.140059 7 6 0 -1.121202 0.736012 0.803144 8 6 0 -0.248719 0.033830 1.739233 9 6 0 -0.020393 -1.301485 1.642359 10 1 0 -0.434837 -3.148487 0.536959 11 1 0 -2.059187 -2.114398 -0.987886 12 1 0 0.248288 0.626515 2.503201 13 1 0 0.653285 -1.792814 2.339633 14 6 0 -2.962323 0.362916 -0.858723 15 1 0 -3.324538 1.381477 -0.766989 16 1 0 -3.490584 -0.280208 -1.556355 17 6 0 -1.114529 2.088494 0.776963 18 1 0 -0.527038 2.656196 1.491692 19 1 0 -1.663177 2.660242 0.036234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469176 0.000000 3 O 1.468219 2.523566 0.000000 4 C 3.807522 4.666749 3.471409 0.000000 5 C 4.198453 4.762784 3.669757 1.353320 0.000000 6 C 4.216549 4.310722 3.985356 2.463566 1.460722 7 C 3.597439 3.441996 3.908469 2.868845 2.518194 8 C 3.192423 3.420853 3.769359 2.439713 2.828415 9 C 3.297338 4.043059 3.553204 1.448063 2.431760 10 H 4.356703 5.424882 3.845090 1.085965 2.121741 11 H 4.977354 5.584953 4.180289 2.122945 1.086931 12 H 3.411310 3.434264 4.335807 3.433118 3.915562 13 H 3.598283 4.503608 4.003448 2.192638 3.400378 14 C 5.297512 5.184078 4.942589 3.668728 2.432127 15 H 5.771612 5.385624 5.592709 4.585577 3.439498 16 H 5.956242 5.981637 5.360308 3.995547 2.652719 17 C 4.024790 3.346101 4.555992 4.205761 3.770958 18 H 4.115599 3.270208 4.956731 4.828796 4.631687 19 H 4.676189 3.850900 5.024508 4.888087 4.188472 6 7 8 9 10 6 C 0.000000 7 C 1.494491 0.000000 8 C 2.517135 1.459640 0.000000 9 C 2.864180 2.463221 1.358154 0.000000 10 H 3.451043 3.953642 3.406939 2.192051 0.000000 11 H 2.184109 3.494631 3.915336 3.425741 2.456219 12 H 3.494919 2.185791 1.087171 2.128479 4.310847 13 H 3.949784 3.450299 2.123846 1.086940 2.504294 14 C 1.352306 2.508133 3.771116 4.204830 4.545994 15 H 2.141800 2.781480 4.190222 4.890870 5.529125 16 H 2.123895 3.494841 4.633487 4.828768 4.684718 17 C 2.510737 1.352751 2.428422 3.665788 5.286355 18 H 3.496935 2.124673 2.648687 3.992822 5.883396 19 H 2.784044 2.141156 3.434958 4.579700 5.958261 11 12 13 14 15 11 H 0.000000 12 H 5.002473 0.000000 13 H 4.305033 2.458441 0.000000 14 C 2.639966 4.656183 5.286707 0.000000 15 H 3.724386 4.901958 5.962407 1.084934 0.000000 16 H 2.395059 5.592969 5.885435 1.085982 1.847124 17 C 4.655252 2.640938 4.542208 3.011217 2.787077 18 H 5.590560 2.396640 4.680369 4.088300 3.814781 19 H 4.899269 3.725006 5.522803 2.786833 2.245112 16 17 18 19 16 H 0.000000 17 C 4.086655 0.000000 18 H 5.166785 1.085482 0.000000 19 H 3.810774 1.084707 1.846398 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 16 0 -2.321586 -0.081667 0.167595 2 8 0 -2.233952 1.383321 0.235492 3 8 0 -1.880672 -0.863018 1.329814 4 6 0 0.923204 -1.999157 -0.372582 5 6 0 1.671337 -1.326746 0.532755 6 6 0 1.880847 0.116486 0.449692 7 6 0 1.072564 0.859371 -0.564361 8 6 0 0.361608 0.058826 -1.556439 9 6 0 0.277681 -1.293279 -1.459746 10 1 0 0.807716 -3.076548 -0.300391 11 1 0 2.179337 -1.858576 1.333074 12 1 0 -0.136506 0.588056 -2.364979 13 1 0 -0.279013 -1.860768 -2.201019 14 6 0 2.806002 0.704306 1.241705 15 1 0 3.057701 1.756842 1.164918 16 1 0 3.346008 0.128189 1.987253 17 6 0 0.912019 2.202542 -0.557056 18 1 0 0.323172 2.696950 -1.323275 19 1 0 1.332389 2.836004 0.216638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3375806 0.7420732 0.6444883 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.0984795057 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001718 -0.000385 -0.001920 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198027347 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0067 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 16 0.000018971 0.000023080 0.000159950 2 8 0.000045948 0.000041136 0.000002643 3 8 -0.000109108 -0.000036987 -0.000108368 4 6 -0.000123759 -0.000055837 -0.000028462 5 6 0.000056333 -0.000015630 0.000051319 6 6 -0.000024652 0.000048997 0.000030780 7 6 0.000053075 0.000004942 -0.000078658 8 6 -0.000068224 -0.000071184 0.000042166 9 6 0.000010176 0.000032060 0.000050887 10 1 0.000012675 0.000003690 0.000013021 11 1 0.000080071 0.000006301 -0.000056098 12 1 0.000104158 0.000066831 -0.000127221 13 1 -0.000012273 -0.000018604 -0.000004113 14 6 0.000015703 -0.000043269 0.000005394 15 1 -0.000016352 -0.000005988 -0.000013719 16 1 -0.000014170 0.000004143 -0.000004321 17 6 -0.000039579 -0.000022224 0.000054037 18 1 0.000009376 0.000019082 -0.000008341 19 1 0.000001628 0.000019462 0.000019104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159950 RMS 0.000052962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121257 RMS 0.000026551 Search for a local minimum. Step number 39 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 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -2.38D-06 DEPred=-9.91D-07 R= 2.40D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.5833D+00 7.1151D-02 Trust test= 2.40D+00 RLast= 2.37D-02 DXMaxT set to 9.41D-01 ITU= 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00144 0.00230 0.00369 0.00467 Eigenvalues --- 0.01245 0.01627 0.01963 0.02201 0.02409 Eigenvalues --- 0.02624 0.02834 0.02839 0.02898 0.02960 Eigenvalues --- 0.03310 0.03628 0.04284 0.07105 0.09452 Eigenvalues --- 0.10691 0.13954 0.15084 0.15736 0.15998 Eigenvalues --- 0.16000 0.16018 0.16111 0.18093 0.18881 Eigenvalues --- 0.20089 0.20294 0.28050 0.30741 0.32574 Eigenvalues --- 0.34652 0.34742 0.34855 0.34964 0.35005 Eigenvalues --- 0.35831 0.35948 0.35969 0.36182 0.47060 Eigenvalues --- 0.52516 0.53654 0.56426 0.57180 0.64863 Eigenvalues --- 1.02103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-4.33546660D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.44999 -2.59864 -0.37253 0.40068 0.12050 Iteration 1 RMS(Cart)= 0.00601915 RMS(Int)= 0.00002041 Iteration 2 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77634 0.00002 -0.00008 0.00014 0.00007 2.77641 R2 2.77453 0.00012 0.00026 -0.00004 0.00022 2.77476 R3 6.79817 -0.00001 -0.01348 -0.00418 -0.01766 6.78051 R4 6.03280 -0.00004 -0.01429 -0.00487 -0.01917 6.01363 R5 6.50443 0.00003 0.01121 -0.00552 0.00569 6.51012 R6 6.93484 -0.00004 0.00478 -0.00031 0.00447 6.93931 R7 2.55740 -0.00005 0.00002 -0.00005 -0.00003 2.55737 R8 2.73644 0.00004 -0.00015 0.00003 -0.00011 2.73633 R9 2.05218 0.00000 0.00001 -0.00001 0.00000 2.05218 R10 2.76037 0.00003 0.00007 0.00005 0.00011 2.76047 R11 2.05400 0.00000 -0.00003 0.00003 -0.00001 2.05399 R12 2.82418 0.00003 -0.00002 -0.00002 -0.00005 2.82413 R13 2.55549 0.00000 -0.00001 -0.00001 -0.00003 2.55546 R14 2.75832 -0.00001 0.00014 -0.00001 0.00013 2.75845 R15 2.55633 0.00001 -0.00002 0.00003 0.00002 2.55634 R16 2.56654 0.00001 0.00000 -0.00001 -0.00001 2.56653 R17 2.05445 -0.00001 -0.00002 0.00000 -0.00001 2.05444 R18 2.05402 0.00000 -0.00001 0.00000 -0.00001 2.05400 R19 2.05023 0.00000 -0.00001 0.00001 0.00000 2.05023 R20 2.05221 0.00001 0.00001 0.00001 0.00002 2.05223 R21 2.05126 0.00001 -0.00001 0.00002 0.00001 2.05127 R22 2.04980 0.00000 0.00000 0.00001 0.00001 2.04981 A1 2.06708 -0.00001 -0.00021 -0.00021 -0.00041 2.06668 A2 1.50168 0.00002 0.00717 -0.00084 0.00633 1.50801 A3 1.58773 -0.00002 -0.00358 -0.00119 -0.00479 1.58295 A4 1.77063 -0.00002 -0.00123 -0.00064 -0.00188 1.76874 A5 1.75787 0.00000 0.00106 0.00069 0.00175 1.75962 A6 2.10189 -0.00001 -0.00005 0.00001 -0.00003 2.10186 A7 2.10279 0.00003 0.00002 0.00011 0.00014 2.10293 A8 2.07844 -0.00001 0.00003 -0.00012 -0.00009 2.07834 A9 1.23768 0.00003 0.00306 0.00092 0.00397 1.24165 A10 1.59712 0.00000 -0.00564 -0.00181 -0.00747 1.58965 A11 1.93294 -0.00004 0.00078 0.00172 0.00250 1.93544 A12 2.13194 0.00002 0.00010 0.00004 0.00015 2.13210 A13 2.10346 -0.00002 -0.00015 0.00003 -0.00012 2.10335 A14 2.04685 0.00000 0.00015 -0.00010 0.00003 2.04688 A15 2.03996 0.00000 -0.00018 -0.00001 -0.00020 2.03977 A16 2.08782 -0.00007 -0.00027 -0.00008 -0.00035 2.08747 A17 2.15476 0.00007 0.00047 0.00009 0.00056 2.15531 A18 1.81542 0.00001 0.00476 0.00092 0.00568 1.82110 A19 1.71799 0.00000 -0.00308 -0.00087 -0.00395 1.71403 A20 2.02366 0.00001 0.00705 0.00158 0.00862 2.03228 A21 1.34234 0.00000 -0.00171 -0.00056 -0.00228 1.34006 A22 1.30113 -0.00001 -0.00371 -0.00123 -0.00494 1.29620 A23 2.03978 -0.00002 -0.00011 0.00009 0.00000 2.03978 A24 2.15806 0.00004 0.00028 0.00008 0.00034 2.15840 A25 2.08338 -0.00002 -0.00010 -0.00019 -0.00029 2.08310 A26 1.43619 0.00002 0.00575 0.00119 0.00694 1.44313 A27 1.60877 -0.00006 -0.00513 -0.00254 -0.00768 1.60109 A28 2.12671 0.00001 0.00018 0.00001 0.00019 2.12690 A29 2.05066 -0.00003 -0.00022 -0.00019 -0.00042 2.05025 A30 2.10512 0.00002 0.00005 0.00013 0.00020 2.10533 A31 2.10737 0.00000 -0.00012 0.00001 -0.00011 2.10726 A32 2.07810 -0.00002 0.00004 -0.00012 -0.00007 2.07803 A33 2.09771 0.00002 0.00007 0.00011 0.00018 2.09789 A34 2.14000 0.00002 0.00013 0.00003 0.00016 2.14016 A35 2.10792 0.00000 -0.00010 0.00006 -0.00004 2.10787 A36 2.03520 -0.00002 -0.00003 -0.00009 -0.00012 2.03508 A37 2.10926 0.00001 -0.00003 0.00009 0.00006 2.10932 A38 2.13852 0.00002 0.00013 0.00002 0.00016 2.13868 A39 2.03501 -0.00003 -0.00010 -0.00011 -0.00022 2.03480 D1 -1.55893 -0.00002 -0.01233 0.00025 -0.01208 -1.57101 D2 -0.33591 -0.00002 -0.00452 -0.00111 -0.00563 -0.34154 D3 0.04141 -0.00002 -0.00475 -0.00111 -0.00587 0.03554 D4 0.06298 0.00002 0.00702 0.00132 0.00832 0.07130 D5 -2.16937 -0.00003 0.00626 0.00125 0.00749 -2.16187 D6 3.04350 0.00001 0.00692 0.00092 0.00785 3.05135 D7 -1.13471 0.00003 0.00746 0.00136 0.00881 -1.12590 D8 0.98004 0.00001 0.00579 0.00132 0.00711 0.98715 D9 3.08502 0.00004 0.00633 0.00175 0.00806 3.09308 D10 -1.16056 0.00001 0.00558 0.00130 0.00690 -1.15365 D11 0.99764 0.00002 0.00736 0.00189 0.00924 1.00688 D12 3.09227 0.00001 0.00509 0.00139 0.00651 3.09878 D13 1.36765 -0.00002 -0.00543 -0.00232 -0.00775 1.35990 D14 -0.01750 -0.00003 -0.00035 -0.00063 -0.00098 -0.01848 D15 -3.11142 -0.00005 -0.00289 0.00019 -0.00270 -3.11412 D16 -1.78593 0.00001 -0.00505 -0.00176 -0.00682 -1.79275 D17 3.11210 -0.00001 0.00003 -0.00008 -0.00005 3.11205 D18 0.01818 -0.00002 -0.00250 0.00074 -0.00176 0.01641 D19 -0.05149 0.00001 -0.00166 0.00091 -0.00075 -0.05224 D20 3.09148 0.00002 0.00028 0.00076 0.00104 3.09252 D21 3.10193 -0.00002 -0.00203 0.00037 -0.00167 3.10025 D22 -0.03829 -0.00001 -0.00009 0.00021 0.00012 -0.03817 D23 -1.04069 -0.00001 0.00166 -0.00012 0.00154 -1.03915 D24 2.13820 -0.00001 0.00123 -0.00006 0.00117 2.13937 D25 0.15131 0.00003 0.00153 -0.00023 0.00130 0.15260 D26 -2.95299 0.00002 0.00111 -0.00018 0.00093 -2.95206 D27 -3.03648 0.00004 0.00398 -0.00103 0.00295 -3.03353 D28 0.14241 0.00004 0.00356 -0.00098 0.00258 0.14499 D29 0.93361 -0.00001 0.00050 0.00080 0.00131 0.93492 D30 1.32079 -0.00001 0.00053 0.00096 0.00148 1.32227 D31 -0.21420 0.00000 -0.00079 0.00082 0.00002 -0.21417 D32 2.85956 0.00001 0.00043 0.00044 0.00087 2.86043 D33 -2.24685 -0.00001 0.00092 0.00074 0.00167 -2.24517 D34 -1.85966 0.00000 0.00095 0.00091 0.00184 -1.85782 D35 2.88853 0.00000 -0.00037 0.00076 0.00039 2.88892 D36 -0.32090 0.00002 0.00085 0.00038 0.00124 -0.31966 D37 3.05384 0.00000 0.00041 0.00010 0.00051 3.05435 D38 -0.07506 0.00001 0.00051 0.00008 0.00060 -0.07446 D39 -0.04788 0.00000 -0.00002 0.00015 0.00013 -0.04774 D40 3.10641 0.00000 0.00008 0.00014 0.00022 3.10663 D41 -1.80892 -0.00003 -0.00823 -0.00210 -0.01031 -1.81923 D42 1.29310 -0.00006 -0.00752 -0.00346 -0.01098 1.28212 D43 0.15793 -0.00002 -0.00110 -0.00057 -0.00167 0.15626 D44 -3.02324 -0.00005 -0.00039 -0.00194 -0.00233 -3.02557 D45 -2.91887 -0.00004 -0.00228 -0.00023 -0.00251 -2.92138 D46 0.18314 -0.00006 -0.00157 -0.00159 -0.00317 0.17997 D47 -1.17901 0.00002 0.00342 0.00085 0.00427 -1.17475 D48 1.93159 0.00002 0.00336 0.00093 0.00428 1.93587 D49 -1.21298 0.00000 0.00585 0.00148 0.00731 -1.20567 D50 1.89762 0.00000 0.00578 0.00156 0.00733 1.90495 D51 3.12970 -0.00001 -0.00038 0.00032 -0.00005 3.12966 D52 -0.04288 -0.00001 -0.00045 0.00040 -0.00003 -0.04292 D53 -0.08133 0.00001 0.00087 -0.00005 0.00083 -0.08049 D54 3.02927 0.00001 0.00081 0.00003 0.00085 3.03012 D55 -1.59003 -0.00001 -0.00095 -0.00115 -0.00210 -1.59212 D56 1.55017 -0.00002 -0.00291 -0.00099 -0.00391 1.54626 D57 -0.02440 0.00002 0.00237 -0.00027 0.00210 -0.02230 D58 3.11580 0.00001 0.00040 -0.00012 0.00029 3.11608 D59 -3.12520 0.00005 0.00165 0.00114 0.00279 -3.12241 D60 0.01500 0.00004 -0.00032 0.00130 0.00098 0.01598 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.031591 0.001800 NO RMS Displacement 0.006019 0.001200 NO Predicted change in Energy=-2.048224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.286340 0.179923 -0.185780 2 8 0 2.039440 1.626947 -0.247045 3 8 0 1.843735 -0.652613 -1.311391 4 6 0 -0.669519 -2.093226 0.615132 5 6 0 -1.556864 -1.520796 -0.231257 6 6 0 -1.918314 -0.108366 -0.140305 7 6 0 -1.118840 0.734244 0.800058 8 6 0 -0.245966 0.031927 1.735786 9 6 0 -0.021686 -1.304293 1.642075 10 1 0 -0.441083 -3.152258 0.540383 11 1 0 -2.063021 -2.116904 -0.986155 12 1 0 0.255069 0.625616 2.496325 13 1 0 0.652136 -1.795804 2.339071 14 6 0 -2.963444 0.361315 -0.858497 15 1 0 -3.323824 1.380702 -0.768701 16 1 0 -3.493916 -0.282536 -1.553793 17 6 0 -1.110107 2.086696 0.772587 18 1 0 -0.520160 2.654203 1.485451 19 1 0 -1.659456 2.658756 0.032612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469215 0.000000 3 O 1.468337 2.523395 0.000000 4 C 3.813892 4.682040 3.478980 0.000000 5 C 4.202943 4.779324 3.672125 1.353305 0.000000 6 C 4.214771 4.322791 3.977519 2.463706 1.460780 7 C 3.588092 3.445007 3.893384 2.868915 2.518071 8 C 3.182278 3.420349 3.757756 2.439577 2.828190 9 C 3.297110 4.050825 3.553511 1.448004 2.431671 10 H 4.366873 5.441860 3.859752 1.085965 2.121807 11 H 4.983268 5.602936 4.184814 2.122859 1.086927 12 H 3.393876 3.422385 4.319309 3.433053 3.915341 13 H 3.598471 4.508640 4.006577 2.192532 3.400279 14 C 5.295817 5.196589 4.933774 3.668575 2.431920 15 H 5.766768 5.394197 5.579654 4.585684 3.439430 16 H 5.957911 5.997645 5.355953 3.995004 2.652274 17 C 4.011247 3.342254 4.535631 4.206026 3.771113 18 H 4.097746 3.257046 4.934101 4.828856 4.631680 19 H 4.664935 3.850282 5.004383 4.888828 4.189129 6 7 8 9 10 6 C 0.000000 7 C 1.494467 0.000000 8 C 2.517170 1.459707 0.000000 9 C 2.864319 2.463407 1.358149 0.000000 10 H 3.451207 3.953692 3.406772 2.191939 0.000000 11 H 2.184177 3.494435 3.915115 3.425636 2.456208 12 H 3.494874 2.185578 1.087163 2.128588 4.310763 13 H 3.949932 3.450516 2.123945 1.086932 2.504072 14 C 1.352293 2.508474 3.771403 4.204884 4.545807 15 H 2.141883 2.782241 4.191044 4.891335 5.529160 16 H 2.123866 3.495060 4.633508 4.828452 4.684086 17 C 2.510949 1.352759 2.428284 3.665989 5.286601 18 H 3.497100 2.124718 2.648430 3.992831 5.883400 19 H 2.784577 2.141257 3.434964 4.580221 5.959039 11 12 13 14 15 11 H 0.000000 12 H 5.002262 0.000000 13 H 4.304917 2.458794 0.000000 14 C 2.639815 4.656556 5.286778 0.000000 15 H 3.724265 4.902961 5.962943 1.084936 0.000000 16 H 2.394698 5.593129 5.885076 1.085994 1.847069 17 C 4.655263 2.640025 4.542376 3.012015 2.788286 18 H 5.590413 2.395415 4.680332 4.089140 3.816220 19 H 4.899763 3.724103 5.523252 2.787955 2.246251 16 17 18 19 16 H 0.000000 17 C 4.087524 0.000000 18 H 5.167656 1.085485 0.000000 19 H 3.812233 1.084712 1.846282 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 16 0 -2.317956 -0.094140 0.170404 2 8 0 -2.252448 1.372624 0.224287 3 8 0 -1.865905 -0.857131 1.340664 4 6 0 0.942632 -1.998508 -0.365995 5 6 0 1.687153 -1.315385 0.534263 6 6 0 1.881865 0.129642 0.445589 7 6 0 1.061192 0.860906 -0.566923 8 6 0 0.353471 0.049853 -1.552859 9 6 0 0.285142 -1.302858 -1.452500 10 1 0 0.838278 -3.076756 -0.289779 11 1 0 2.202049 -1.839167 1.335478 12 1 0 -0.155631 0.571807 -2.359272 13 1 0 -0.269227 -1.878468 -2.189230 14 6 0 2.804746 0.728830 1.231692 15 1 0 3.045619 1.783614 1.151077 16 1 0 3.354021 0.160101 1.976156 17 6 0 0.887653 2.202485 -0.564229 18 1 0 0.290048 2.688069 -1.329312 19 1 0 1.305835 2.843306 0.204583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3392463 0.7423243 0.6444562 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.2205388705 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002938 -0.000964 -0.003459 Ang= 0.53 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198031211 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0067 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 16 0.000094046 -0.000058014 -0.000049430 2 8 -0.000003201 0.000034099 0.000071802 3 8 -0.000086140 -0.000002632 -0.000003034 4 6 -0.000079675 -0.000051588 0.000030753 5 6 0.000092538 0.000020185 -0.000029712 6 6 0.000019072 -0.000012656 0.000002325 7 6 0.000000590 0.000030313 -0.000014399 8 6 -0.000055794 0.000023956 0.000022315 9 6 0.000027801 -0.000002008 -0.000011211 10 1 0.000006684 0.000000887 0.000000182 11 1 0.000006659 -0.000006447 -0.000002431 12 1 0.000034051 0.000026380 -0.000045073 13 1 -0.000007599 -0.000004586 0.000006262 14 6 0.000008736 -0.000008497 0.000007585 15 1 -0.000006058 0.000000273 -0.000000741 16 1 -0.000003065 0.000008300 -0.000001323 17 6 -0.000046392 -0.000006292 0.000019415 18 1 0.000001553 0.000004157 -0.000008629 19 1 -0.000003805 0.000004172 0.000005345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094046 RMS 0.000033023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000051360 RMS 0.000016345 Search for a local minimum. Step number 40 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -3.86D-06 DEPred=-2.05D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 1.5833D+00 1.4982D-01 Trust test= 1.89D+00 RLast= 4.99D-02 DXMaxT set to 9.41D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00145 0.00225 0.00374 0.00420 Eigenvalues --- 0.01190 0.01498 0.01845 0.02216 0.02366 Eigenvalues --- 0.02464 0.02640 0.02835 0.02841 0.02948 Eigenvalues --- 0.03347 0.03620 0.04447 0.07102 0.09400 Eigenvalues --- 0.10702 0.14066 0.15008 0.15748 0.15998 Eigenvalues --- 0.15999 0.16015 0.16117 0.18027 0.19024 Eigenvalues --- 0.20085 0.20380 0.27998 0.30785 0.32558 Eigenvalues --- 0.34659 0.34742 0.34860 0.34964 0.35005 Eigenvalues --- 0.35830 0.35948 0.35969 0.36179 0.47025 Eigenvalues --- 0.52466 0.53632 0.56423 0.57150 0.64417 Eigenvalues --- 1.02203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.36207217D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33147 -0.40698 -0.10197 0.18648 -0.00900 Iteration 1 RMS(Cart)= 0.00137643 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77641 0.00004 0.00005 0.00002 0.00008 2.77649 R2 2.77476 0.00002 0.00011 -0.00003 0.00009 2.77484 R3 6.78051 0.00003 -0.00281 0.00025 -0.00256 6.77796 R4 6.01363 0.00002 -0.00362 0.00077 -0.00286 6.01078 R5 6.51012 -0.00001 0.00143 0.00211 0.00354 6.51366 R6 6.93931 -0.00005 -0.00290 0.00066 -0.00224 6.93707 R7 2.55737 -0.00002 -0.00006 0.00002 -0.00004 2.55734 R8 2.73633 0.00002 0.00003 -0.00002 0.00001 2.73634 R9 2.05218 0.00000 0.00000 0.00000 0.00000 2.05218 R10 2.76047 0.00001 0.00007 -0.00001 0.00006 2.76053 R11 2.05399 0.00000 -0.00001 0.00001 0.00000 2.05399 R12 2.82413 0.00000 -0.00002 0.00002 0.00000 2.82413 R13 2.55546 0.00000 -0.00002 0.00000 -0.00002 2.55544 R14 2.75845 -0.00001 0.00003 -0.00004 -0.00001 2.75844 R15 2.55634 0.00000 0.00001 0.00000 0.00001 2.55635 R16 2.56653 0.00004 -0.00003 0.00002 -0.00001 2.56652 R17 2.05444 0.00000 0.00000 0.00000 -0.00001 2.05443 R18 2.05400 0.00000 -0.00001 0.00000 0.00000 2.05400 R19 2.05023 0.00000 0.00000 0.00001 0.00001 2.05024 R20 2.05223 0.00000 0.00001 -0.00001 0.00000 2.05223 R21 2.05127 0.00000 0.00001 -0.00001 0.00000 2.05127 R22 2.04981 0.00000 0.00000 0.00000 0.00001 2.04981 A1 2.06668 0.00004 -0.00009 0.00013 0.00004 2.06672 A2 1.50801 -0.00004 0.00112 0.00005 0.00117 1.50918 A3 1.58295 -0.00002 -0.00067 -0.00078 -0.00145 1.58149 A4 1.76874 -0.00002 -0.00011 -0.00019 -0.00030 1.76844 A5 1.75962 0.00002 0.00026 0.00019 0.00046 1.76009 A6 2.10186 -0.00002 -0.00001 -0.00003 -0.00004 2.10182 A7 2.10293 0.00001 0.00010 -0.00001 0.00010 2.10303 A8 2.07834 0.00001 -0.00009 0.00004 -0.00005 2.07830 A9 1.24165 0.00002 0.00102 0.00099 0.00201 1.24366 A10 1.58965 -0.00001 -0.00056 -0.00084 -0.00141 1.58824 A11 1.93544 0.00000 -0.00094 0.00037 -0.00056 1.93488 A12 2.13210 0.00000 0.00007 0.00000 0.00007 2.13217 A13 2.10335 0.00000 -0.00003 -0.00004 -0.00007 2.10328 A14 2.04688 0.00000 -0.00001 0.00002 0.00000 2.04687 A15 2.03977 0.00002 -0.00008 0.00002 -0.00006 2.03971 A16 2.08747 -0.00001 -0.00014 0.00004 -0.00010 2.08737 A17 2.15531 -0.00002 0.00023 -0.00007 0.00016 2.15547 A18 1.82110 -0.00002 0.00017 0.00010 0.00027 1.82137 A19 1.71403 0.00002 0.00037 -0.00030 0.00007 1.71410 A20 2.03228 0.00001 0.00063 0.00075 0.00138 2.03366 A21 1.34006 -0.00002 -0.00062 -0.00040 -0.00102 1.33904 A22 1.29620 0.00002 0.00024 -0.00032 -0.00008 1.29611 A23 2.03978 -0.00001 0.00002 -0.00004 -0.00002 2.03976 A24 2.15840 0.00000 0.00016 -0.00002 0.00013 2.15853 A25 2.08310 0.00001 -0.00016 0.00005 -0.00010 2.08300 A26 1.44313 0.00000 0.00073 0.00037 0.00110 1.44423 A27 1.60109 -0.00001 -0.00167 -0.00043 -0.00210 1.59899 A28 2.12690 -0.00001 0.00011 0.00003 0.00014 2.12705 A29 2.05025 0.00001 -0.00027 0.00001 -0.00026 2.04998 A30 2.10533 0.00000 0.00013 -0.00005 0.00008 2.10541 A31 2.10726 0.00002 -0.00006 0.00002 -0.00005 2.10721 A32 2.07803 -0.00001 -0.00007 0.00003 -0.00004 2.07799 A33 2.09789 -0.00001 0.00013 -0.00004 0.00008 2.09798 A34 2.14016 0.00000 0.00009 -0.00001 0.00008 2.14024 A35 2.10787 0.00001 0.00000 0.00002 0.00003 2.10790 A36 2.03508 -0.00001 -0.00009 -0.00001 -0.00010 2.03498 A37 2.10932 0.00001 0.00003 0.00001 0.00004 2.10936 A38 2.13868 0.00000 0.00010 -0.00002 0.00008 2.13876 A39 2.03480 -0.00001 -0.00013 0.00001 -0.00012 2.03468 D1 -1.57101 0.00003 -0.00226 -0.00136 -0.00362 -1.57463 D2 -0.34154 -0.00001 -0.00096 -0.00104 -0.00201 -0.34356 D3 0.03554 -0.00002 -0.00105 -0.00137 -0.00243 0.03311 D4 0.07130 0.00002 0.00126 0.00156 0.00281 0.07411 D5 -2.16187 0.00002 0.00087 0.00167 0.00253 -2.15934 D6 3.05135 0.00004 0.00155 0.00188 0.00343 3.05478 D7 -1.12590 0.00005 0.00187 0.00188 0.00374 -1.12215 D8 0.98715 0.00001 0.00143 0.00175 0.00317 0.99032 D9 3.09308 0.00001 0.00175 0.00174 0.00349 3.09657 D10 -1.15365 0.00001 0.00144 0.00183 0.00327 -1.15039 D11 1.00688 0.00001 0.00153 0.00196 0.00349 1.01037 D12 3.09878 0.00001 0.00102 0.00169 0.00272 3.10150 D13 1.35990 -0.00002 -0.00092 -0.00067 -0.00160 1.35830 D14 -0.01848 -0.00002 -0.00089 -0.00030 -0.00120 -0.01968 D15 -3.11412 -0.00001 -0.00149 0.00030 -0.00120 -3.11532 D16 -1.79275 0.00000 -0.00008 -0.00058 -0.00066 -1.79342 D17 3.11205 0.00000 -0.00005 -0.00021 -0.00026 3.11179 D18 0.01641 0.00001 -0.00065 0.00039 -0.00026 0.01615 D19 -0.05224 0.00002 0.00011 0.00021 0.00032 -0.05192 D20 3.09252 0.00001 0.00078 0.00020 0.00098 3.09350 D21 3.10025 0.00000 -0.00072 0.00012 -0.00060 3.09965 D22 -0.03817 -0.00001 -0.00005 0.00011 0.00006 -0.03811 D23 -1.03915 -0.00001 -0.00013 -0.00043 -0.00056 -1.03971 D24 2.13937 -0.00001 -0.00025 -0.00029 -0.00055 2.13882 D25 0.15260 0.00001 0.00070 0.00020 0.00089 0.15350 D26 -2.95206 0.00001 0.00057 0.00033 0.00091 -2.95115 D27 -3.03353 0.00000 0.00128 -0.00039 0.00089 -3.03264 D28 0.14499 0.00000 0.00116 -0.00025 0.00091 0.14590 D29 0.93492 0.00000 -0.00013 0.00027 0.00014 0.93505 D30 1.32227 -0.00001 -0.00021 -0.00013 -0.00034 1.32192 D31 -0.21417 0.00001 0.00023 0.00001 0.00024 -0.21394 D32 2.86043 0.00002 0.00057 -0.00006 0.00051 2.86094 D33 -2.24517 0.00000 -0.00001 0.00012 0.00012 -2.24506 D34 -1.85782 -0.00002 -0.00009 -0.00027 -0.00037 -1.85819 D35 2.88892 0.00001 0.00035 -0.00014 0.00021 2.88913 D36 -0.31966 0.00001 0.00069 -0.00020 0.00049 -0.31917 D37 3.05435 0.00000 0.00023 -0.00025 -0.00002 3.05433 D38 -0.07446 0.00000 0.00027 -0.00016 0.00012 -0.07435 D39 -0.04774 0.00000 0.00011 -0.00011 0.00000 -0.04774 D40 3.10663 0.00000 0.00015 -0.00001 0.00014 3.10676 D41 -1.81923 -0.00002 -0.00140 -0.00076 -0.00215 -1.82139 D42 1.28212 -0.00003 -0.00223 -0.00101 -0.00323 1.27889 D43 0.15626 -0.00002 -0.00097 -0.00009 -0.00107 0.15519 D44 -3.02557 -0.00002 -0.00181 -0.00034 -0.00215 -3.02772 D45 -2.92138 -0.00002 -0.00131 -0.00003 -0.00134 -2.92271 D46 0.17997 -0.00003 -0.00214 -0.00028 -0.00242 0.17756 D47 -1.17475 -0.00001 0.00055 -0.00009 0.00046 -1.17429 D48 1.93587 -0.00001 0.00060 -0.00008 0.00052 1.93639 D49 -1.20567 0.00002 0.00087 0.00074 0.00161 -1.20406 D50 1.90495 0.00002 0.00093 0.00075 0.00167 1.90662 D51 3.12966 -0.00001 -0.00003 0.00003 0.00000 3.12966 D52 -0.04292 0.00000 0.00002 0.00004 0.00007 -0.04285 D53 -0.08049 0.00000 0.00032 -0.00004 0.00029 -0.08021 D54 3.03012 0.00000 0.00038 -0.00003 0.00035 3.03047 D55 -1.59212 -0.00001 0.00017 -0.00003 0.00014 -1.59199 D56 1.54626 0.00000 -0.00051 -0.00002 -0.00053 1.54573 D57 -0.02230 0.00000 0.00084 -0.00001 0.00083 -0.02147 D58 3.11608 0.00001 0.00017 0.00000 0.00016 3.11625 D59 -3.12241 0.00001 0.00171 0.00024 0.00195 -3.12045 D60 0.01598 0.00001 0.00103 0.00025 0.00128 0.01727 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006756 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-4.411809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.285450 0.180052 -0.185560 2 8 0 2.042612 1.627925 -0.243955 3 8 0 1.840773 -0.649037 -1.312958 4 6 0 -0.670458 -2.093802 0.615994 5 6 0 -1.556981 -1.521162 -0.231084 6 6 0 -1.918237 -0.108626 -0.140489 7 6 0 -1.118546 0.734053 0.799626 8 6 0 -0.245521 0.031782 1.735239 9 6 0 -0.022167 -1.304658 1.642496 10 1 0 -0.442329 -3.152929 0.541655 11 1 0 -2.062644 -2.117204 -0.986364 12 1 0 0.257170 0.626036 2.494238 13 1 0 0.651684 -1.796124 2.339494 14 6 0 -2.963364 0.360877 -0.858783 15 1 0 -3.323748 1.380300 -0.769352 16 1 0 -3.493996 -0.283181 -1.553766 17 6 0 -1.109892 2.086514 0.772346 18 1 0 -0.519737 2.653986 1.485063 19 1 0 -1.659553 2.658731 0.032719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469257 0.000000 3 O 1.468385 2.523502 0.000000 4 C 3.814485 4.685244 3.480586 0.000000 5 C 4.202437 4.782675 3.670937 1.353285 0.000000 6 C 4.213829 4.326042 3.974529 2.463766 1.460812 7 C 3.586739 3.446881 3.890182 2.869018 2.518051 8 C 3.180766 3.420590 3.756014 2.439547 2.828071 9 C 3.297158 4.052413 3.554588 1.448010 2.431630 10 H 4.367881 5.445060 3.862851 1.085965 2.121848 11 H 4.982429 5.606272 4.183161 2.122800 1.086927 12 H 3.390301 3.418960 4.316058 3.433047 3.915224 13 H 3.598661 4.509212 4.008758 2.192515 3.400246 14 C 5.294901 5.200309 4.930104 3.668492 2.431869 15 H 5.765805 5.397701 5.575481 4.585686 3.439430 16 H 5.957229 6.001830 5.352719 3.994818 2.652190 17 C 4.010054 3.343868 4.531904 4.206255 3.771217 18 H 4.096390 3.256983 4.930608 4.829026 4.631727 19 H 4.664177 3.852938 5.000446 4.889283 4.189465 6 7 8 9 10 6 C 0.000000 7 C 1.494466 0.000000 8 C 2.517151 1.459702 0.000000 9 C 2.864369 2.463497 1.358146 0.000000 10 H 3.451291 3.953789 3.406723 2.191915 0.000000 11 H 2.184204 3.494388 3.914997 3.425592 2.456215 12 H 3.494840 2.185400 1.087159 2.128632 4.310737 13 H 3.949995 3.450609 2.123991 1.086932 2.503998 14 C 1.352283 2.508572 3.771462 4.204882 4.545732 15 H 2.141922 2.782488 4.191296 4.891466 5.529149 16 H 2.123873 3.495137 4.633503 4.828364 4.683900 17 C 2.511041 1.352763 2.428214 3.666109 5.286835 18 H 3.497177 2.124745 2.648346 3.992897 5.883560 19 H 2.784813 2.141313 3.434956 4.580488 5.959534 11 12 13 14 15 11 H 0.000000 12 H 5.002149 0.000000 13 H 4.304881 2.458952 0.000000 14 C 2.639784 4.656704 5.286794 0.000000 15 H 3.724247 4.903356 5.963107 1.084942 0.000000 16 H 2.394651 5.593233 5.884992 1.085994 1.847014 17 C 4.655324 2.639463 4.542464 3.012268 2.788678 18 H 5.590418 2.394703 4.680359 4.089410 3.816693 19 H 4.900058 3.723540 5.523473 2.788339 2.246608 16 17 18 19 16 H 0.000000 17 C 4.087811 0.000000 18 H 5.167945 1.085484 0.000000 19 H 3.812737 1.084715 1.846214 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 16 0 -2.317036 -0.096953 0.171230 2 8 0 -2.257222 1.370231 0.221340 3 8 0 -1.862143 -0.855242 1.343503 4 6 0 0.945893 -1.998207 -0.366188 5 6 0 1.688993 -1.313704 0.534165 6 6 0 1.881660 0.131611 0.445203 7 6 0 1.059492 0.861514 -0.567077 8 6 0 0.352265 0.049234 -1.552350 9 6 0 0.286656 -1.303634 -1.452333 10 1 0 0.843242 -3.076615 -0.289903 11 1 0 2.204287 -1.836532 1.335748 12 1 0 -0.159585 0.570618 -2.357385 13 1 0 -0.267293 -1.880173 -2.188651 14 6 0 2.804086 0.732067 1.230856 15 1 0 3.043602 1.787155 1.150111 16 1 0 3.354528 0.164115 1.975053 17 6 0 0.884394 2.202896 -0.565028 18 1 0 0.285710 2.687387 -1.329961 19 1 0 1.302367 2.844722 0.203063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3393165 0.7423054 0.6445453 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.2320302947 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000345 -0.000145 -0.000592 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198032122 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0067 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 16 0.000106852 -0.000052572 -0.000098513 2 8 -0.000018317 -0.000016879 0.000073769 3 8 -0.000079807 0.000035316 0.000042948 4 6 -0.000036799 -0.000030510 0.000043087 5 6 0.000059231 0.000013853 -0.000040537 6 6 0.000034652 -0.000029374 -0.000004206 7 6 -0.000010128 0.000026663 -0.000006480 8 6 -0.000002303 0.000061838 -0.000007638 9 6 0.000022506 -0.000018491 -0.000029942 10 1 -0.000001978 -0.000000549 -0.000004075 11 1 -0.000014486 -0.000007177 0.000011293 12 1 -0.000012481 0.000001438 0.000010346 13 1 -0.000002183 0.000004628 0.000006664 14 6 -0.000000512 0.000007743 0.000004952 15 1 0.000003737 0.000002184 0.000003598 16 1 0.000002234 0.000003654 -0.000000737 17 6 -0.000046761 0.000006200 -0.000000422 18 1 0.000002185 -0.000003095 -0.000003248 19 1 -0.000005643 -0.000004871 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106852 RMS 0.000032620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000047299 RMS 0.000017262 Search for a local minimum. Step number 41 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -9.11D-07 DEPred=-4.41D-07 R= 2.07D+00 Trust test= 2.07D+00 RLast= 1.48D-02 DXMaxT set to 9.41D-01 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00090 0.00138 0.00220 0.00314 0.00431 Eigenvalues --- 0.01050 0.01331 0.01726 0.02086 0.02238 Eigenvalues --- 0.02485 0.02637 0.02835 0.02841 0.02949 Eigenvalues --- 0.03316 0.03641 0.04552 0.06952 0.09419 Eigenvalues --- 0.10774 0.13888 0.15025 0.15712 0.15998 Eigenvalues --- 0.16000 0.16013 0.16094 0.18013 0.19122 Eigenvalues --- 0.20037 0.20221 0.28084 0.30761 0.32635 Eigenvalues --- 0.34649 0.34742 0.34869 0.34966 0.35006 Eigenvalues --- 0.35832 0.35948 0.35969 0.36180 0.47043 Eigenvalues --- 0.52518 0.53484 0.56428 0.57112 0.65347 Eigenvalues --- 1.02245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.50879649D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.68335 -1.71522 -0.66289 0.97224 -0.27748 Iteration 1 RMS(Cart)= 0.00238328 RMS(Int)= 0.00000793 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77649 0.00000 0.00012 -0.00003 0.00009 2.77658 R2 2.77484 -0.00003 0.00005 -0.00005 -0.00001 2.77484 R3 6.77796 0.00004 -0.00262 -0.00070 -0.00332 6.77463 R4 6.01078 0.00003 -0.00243 -0.00137 -0.00380 6.00697 R5 6.51366 -0.00002 0.00218 0.00049 0.00268 6.51634 R6 6.93707 -0.00005 -0.00226 -0.00206 -0.00432 6.93275 R7 2.55734 0.00000 -0.00003 0.00001 -0.00003 2.55731 R8 2.73634 0.00001 0.00002 -0.00002 0.00000 2.73634 R9 2.05218 0.00000 0.00000 0.00000 0.00000 2.05218 R10 2.76053 -0.00001 0.00006 -0.00005 0.00002 2.76055 R11 2.05399 0.00000 0.00001 0.00000 0.00001 2.05401 R12 2.82413 -0.00001 -0.00001 0.00002 0.00002 2.82415 R13 2.55544 0.00000 -0.00002 -0.00001 -0.00003 2.55542 R14 2.75844 -0.00001 -0.00006 0.00002 -0.00004 2.75840 R15 2.55635 0.00000 0.00002 -0.00001 0.00001 2.55636 R16 2.56652 0.00004 0.00002 0.00001 0.00003 2.56655 R17 2.05443 0.00000 -0.00001 0.00001 0.00000 2.05443 R18 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R19 2.05024 0.00000 0.00002 -0.00001 0.00001 2.05025 R20 2.05223 0.00000 0.00000 0.00001 0.00000 2.05224 R21 2.05127 0.00000 0.00000 0.00000 0.00000 2.05126 R22 2.04981 0.00000 0.00001 0.00000 0.00001 2.04982 A1 2.06672 0.00004 0.00010 -0.00009 0.00001 2.06673 A2 1.50918 -0.00005 0.00029 -0.00022 0.00007 1.50925 A3 1.58149 -0.00004 -0.00190 -0.00113 -0.00304 1.57845 A4 1.76844 -0.00003 -0.00035 -0.00040 -0.00076 1.76768 A5 1.76009 0.00004 0.00056 0.00056 0.00111 1.76119 A6 2.10182 -0.00001 -0.00006 0.00002 -0.00005 2.10177 A7 2.10303 0.00000 0.00010 -0.00004 0.00006 2.10309 A8 2.07830 0.00001 -0.00003 0.00003 -0.00001 2.07829 A9 1.24366 0.00001 0.00266 0.00064 0.00330 1.24696 A10 1.58824 -0.00002 -0.00187 -0.00066 -0.00254 1.58571 A11 1.93488 0.00001 -0.00013 0.00015 0.00001 1.93489 A12 2.13217 -0.00001 0.00006 -0.00001 0.00004 2.13221 A13 2.10328 0.00001 -0.00009 0.00003 -0.00006 2.10321 A14 2.04687 0.00000 0.00000 -0.00002 -0.00001 2.04686 A15 2.03971 0.00003 -0.00005 0.00002 -0.00002 2.03968 A16 2.08737 0.00001 -0.00003 -0.00002 -0.00005 2.08732 A17 2.15547 -0.00004 0.00007 0.00000 0.00007 2.15554 A18 1.82137 -0.00001 0.00028 0.00002 0.00031 1.82168 A19 1.71410 0.00003 -0.00032 0.00041 0.00009 1.71419 A20 2.03366 0.00001 0.00190 0.00075 0.00264 2.03631 A21 1.33904 -0.00003 -0.00125 -0.00084 -0.00209 1.33695 A22 1.29611 0.00003 -0.00055 0.00034 -0.00020 1.29592 A23 2.03976 0.00000 -0.00003 0.00000 -0.00003 2.03973 A24 2.15853 -0.00002 0.00010 -0.00003 0.00007 2.15861 A25 2.08300 0.00002 -0.00007 0.00004 -0.00003 2.08297 A26 1.44423 -0.00001 0.00117 0.00004 0.00121 1.44544 A27 1.59899 0.00001 -0.00247 0.00005 -0.00241 1.59658 A28 2.12705 -0.00002 0.00013 -0.00001 0.00012 2.12717 A29 2.04998 0.00003 -0.00027 0.00008 -0.00019 2.04979 A30 2.10541 -0.00001 0.00008 -0.00005 0.00002 2.10543 A31 2.10721 0.00002 -0.00003 0.00001 -0.00002 2.10719 A32 2.07799 0.00000 -0.00003 0.00004 0.00000 2.07800 A33 2.09798 -0.00002 0.00006 -0.00005 0.00001 2.09799 A34 2.14024 -0.00001 0.00004 -0.00003 0.00002 2.14026 A35 2.10790 0.00001 0.00006 0.00000 0.00006 2.10796 A36 2.03498 0.00000 -0.00011 0.00003 -0.00008 2.03490 A37 2.10936 0.00000 0.00007 -0.00002 0.00005 2.10941 A38 2.13876 -0.00001 0.00004 -0.00002 0.00002 2.13878 A39 2.03468 0.00001 -0.00011 0.00004 -0.00007 2.03461 D1 -1.57463 0.00004 -0.00351 -0.00108 -0.00457 -1.57920 D2 -0.34356 -0.00001 -0.00271 -0.00123 -0.00393 -0.34748 D3 0.03311 -0.00002 -0.00334 -0.00157 -0.00491 0.02820 D4 0.07411 0.00002 0.00384 0.00173 0.00557 0.07968 D5 -2.15934 0.00003 0.00375 0.00158 0.00533 -2.15401 D6 3.05478 0.00004 0.00447 0.00186 0.00632 3.06110 D7 -1.12215 0.00003 0.00482 0.00179 0.00661 -1.11555 D8 0.99032 0.00001 0.00431 0.00201 0.00632 0.99664 D9 3.09657 0.00001 0.00466 0.00194 0.00661 3.10318 D10 -1.15039 0.00002 0.00449 0.00201 0.00650 -1.14389 D11 1.01037 0.00001 0.00473 0.00213 0.00687 1.01723 D12 3.10150 0.00001 0.00389 0.00184 0.00572 3.10722 D13 1.35830 -0.00002 -0.00204 -0.00053 -0.00257 1.35573 D14 -0.01968 -0.00001 -0.00152 -0.00014 -0.00166 -0.02134 D15 -3.11532 0.00000 -0.00078 -0.00003 -0.00081 -3.11613 D16 -1.79342 -0.00001 -0.00098 -0.00048 -0.00146 -1.79488 D17 3.11179 0.00000 -0.00046 -0.00009 -0.00055 3.11124 D18 0.01615 0.00001 0.00028 0.00002 0.00030 0.01645 D19 -0.05192 0.00001 0.00064 0.00002 0.00067 -0.05125 D20 3.09350 0.00000 0.00119 0.00001 0.00120 3.09471 D21 3.09965 0.00000 -0.00040 -0.00002 -0.00042 3.09923 D22 -0.03811 -0.00001 0.00014 -0.00004 0.00011 -0.03800 D23 -1.03971 -0.00001 -0.00081 -0.00028 -0.00109 -1.04080 D24 2.13882 0.00000 -0.00061 -0.00030 -0.00090 2.13792 D25 0.15350 0.00000 0.00114 0.00004 0.00118 0.15467 D26 -2.95115 0.00000 0.00134 0.00003 0.00136 -2.94979 D27 -3.03264 -0.00001 0.00042 -0.00007 0.00035 -3.03229 D28 0.14590 0.00000 0.00062 -0.00008 0.00053 0.14643 D29 0.93505 0.00000 0.00021 -0.00012 0.00008 0.93513 D30 1.32192 -0.00002 -0.00052 -0.00049 -0.00101 1.32091 D31 -0.21394 0.00001 0.00009 0.00016 0.00026 -0.21368 D32 2.86094 0.00002 0.00007 0.00042 0.00049 2.86143 D33 -2.24506 0.00000 -0.00001 -0.00011 -0.00012 -2.24517 D34 -1.85819 -0.00002 -0.00073 -0.00048 -0.00121 -1.85940 D35 2.88913 0.00001 -0.00012 0.00018 0.00006 2.88919 D36 -0.31917 0.00001 -0.00014 0.00044 0.00029 -0.31888 D37 3.05433 0.00000 -0.00035 0.00017 -0.00017 3.05416 D38 -0.07435 0.00000 -0.00009 -0.00005 -0.00015 -0.07450 D39 -0.04774 0.00000 -0.00013 0.00016 0.00003 -0.04772 D40 3.10676 0.00000 0.00012 -0.00007 0.00005 3.10682 D41 -1.82139 -0.00001 -0.00249 -0.00075 -0.00323 -1.82462 D42 1.27889 0.00000 -0.00410 -0.00038 -0.00448 1.27441 D43 0.15519 -0.00001 -0.00092 -0.00029 -0.00121 0.15398 D44 -3.02772 0.00000 -0.00253 0.00008 -0.00245 -3.03017 D45 -2.92271 -0.00002 -0.00090 -0.00053 -0.00143 -2.92415 D46 0.17756 0.00000 -0.00252 -0.00016 -0.00268 0.17488 D47 -1.17429 -0.00001 0.00022 0.00037 0.00059 -1.17369 D48 1.93639 -0.00001 0.00028 0.00037 0.00065 1.93704 D49 -1.20406 0.00003 0.00201 0.00114 0.00315 -1.20091 D50 1.90662 0.00003 0.00206 0.00114 0.00321 1.90982 D51 3.12966 -0.00001 0.00007 0.00003 0.00009 3.12975 D52 -0.04285 -0.00001 0.00013 0.00002 0.00015 -0.04270 D53 -0.08021 0.00000 0.00005 0.00029 0.00033 -0.07988 D54 3.03047 0.00000 0.00011 0.00029 0.00039 3.03086 D55 -1.59199 -0.00001 0.00007 -0.00010 -0.00002 -1.59201 D56 1.54573 0.00000 -0.00048 -0.00008 -0.00056 1.54517 D57 -0.02147 0.00000 0.00060 0.00019 0.00079 -0.02068 D58 3.11625 0.00001 0.00005 0.00021 0.00025 3.11650 D59 -3.12045 -0.00002 0.00227 -0.00019 0.00208 -3.11837 D60 0.01727 -0.00001 0.00172 -0.00018 0.00154 0.01881 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.013458 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-5.436136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.284417 0.179722 -0.185445 2 8 0 2.046992 1.628806 -0.236833 3 8 0 1.835284 -0.642446 -1.316135 4 6 0 -0.671588 -2.094607 0.617144 5 6 0 -1.557061 -1.521779 -0.230879 6 6 0 -1.917995 -0.109116 -0.140847 7 6 0 -1.117983 0.733768 0.798826 8 6 0 -0.244785 0.031661 1.734371 9 6 0 -0.022567 -1.305070 1.642877 10 1 0 -0.444066 -3.153917 0.543530 11 1 0 -2.062713 -2.117949 -0.986074 12 1 0 0.259906 0.626551 2.491540 13 1 0 0.651286 -1.796375 2.339987 14 6 0 -2.963237 0.360194 -0.859072 15 1 0 -3.323536 1.379680 -0.769954 16 1 0 -3.494131 -0.284042 -1.553694 17 6 0 -1.109370 2.086232 0.771413 18 1 0 -0.518896 2.653831 1.483764 19 1 0 -1.659441 2.658389 0.032040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469304 0.000000 3 O 1.468381 2.523549 0.000000 4 C 3.815061 4.688684 3.482923 0.000000 5 C 4.201681 4.787005 3.668653 1.353269 0.000000 6 C 4.212563 4.330209 3.968986 2.463790 1.460820 7 C 3.584980 3.448297 3.884432 2.869143 2.518049 8 C 3.178754 3.418883 3.753225 2.439544 2.827976 9 C 3.296900 4.052656 3.556183 1.448008 2.431583 10 H 4.369116 5.448741 3.867982 1.085966 2.121872 11 H 4.981751 5.611525 4.180961 2.122753 1.086933 12 H 3.385934 3.412069 4.311677 3.433037 3.915131 13 H 3.598595 4.507756 4.012560 2.192516 3.400228 14 C 5.293790 5.205665 4.923413 3.668367 2.431826 15 H 5.764607 5.402671 5.567830 4.585580 3.439403 16 H 5.956408 6.008091 5.346733 3.994676 2.652182 17 C 4.008510 3.344910 4.524879 4.206527 3.771307 18 H 4.094635 3.254983 4.924128 4.829287 4.631792 19 H 4.663165 3.856162 4.992614 4.889701 4.189679 6 7 8 9 10 6 C 0.000000 7 C 1.494476 0.000000 8 C 2.517120 1.459682 0.000000 9 C 2.864372 2.463578 1.358161 0.000000 10 H 3.451326 3.953913 3.406717 2.191908 0.000000 11 H 2.184208 3.494377 3.914908 3.425544 2.456203 12 H 3.494842 2.185258 1.087158 2.128657 4.310714 13 H 3.950011 3.450668 2.124012 1.086931 2.503992 14 C 1.352268 2.508614 3.771453 4.204806 4.545601 15 H 2.141922 2.782578 4.191361 4.891424 5.529022 16 H 2.123897 3.495192 4.633496 4.828283 4.683740 17 C 2.511104 1.352769 2.428180 3.666268 5.287128 18 H 3.497244 2.124779 2.648342 3.993063 5.883840 19 H 2.784928 2.141333 3.434951 4.580738 5.960005 11 12 13 14 15 11 H 0.000000 12 H 5.002063 0.000000 13 H 4.304867 2.459007 0.000000 14 C 2.639747 4.656843 5.286732 0.000000 15 H 3.724216 4.903631 5.963075 1.084946 0.000000 16 H 2.394653 5.593379 5.884928 1.085997 1.846976 17 C 4.655401 2.639019 4.542573 3.012392 2.788828 18 H 5.590470 2.394161 4.680468 4.089554 3.816898 19 H 4.900264 3.723090 5.523677 2.788488 2.246665 16 17 18 19 16 H 0.000000 17 C 4.087958 0.000000 18 H 5.168101 1.085482 0.000000 19 H 3.812943 1.084719 1.846176 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 16 0 -2.315871 -0.101562 0.173148 2 8 0 -2.263601 1.366206 0.215332 3 8 0 -1.855476 -0.851211 1.348820 4 6 0 0.950270 -1.997665 -0.367043 5 6 0 1.691674 -1.311487 0.533412 6 6 0 1.881333 0.134230 0.444377 7 6 0 1.056760 0.862511 -0.567128 8 6 0 0.350065 0.048800 -1.551571 9 6 0 0.288184 -1.304309 -1.452227 10 1 0 0.850267 -3.076340 -0.291008 11 1 0 2.208488 -1.833268 1.334705 12 1 0 -0.165490 0.569413 -2.354738 13 1 0 -0.265288 -1.881910 -2.188071 14 6 0 2.803404 0.736399 1.229110 15 1 0 3.040873 1.791938 1.148155 16 1 0 3.355702 0.169519 1.972752 17 6 0 0.879312 2.203590 -0.565249 18 1 0 0.278856 2.686859 -1.329563 19 1 0 1.297136 2.846396 0.202110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3396302 0.7423667 0.6448014 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.2806120172 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000467 -0.000305 -0.000856 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198033457 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0067 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 16 0.000118310 -0.000007117 -0.000102132 2 8 -0.000019901 -0.000063374 0.000067917 3 8 -0.000083672 0.000036370 0.000045668 4 6 0.000017597 -0.000004995 0.000031814 5 6 -0.000011953 -0.000011619 -0.000018235 6 6 0.000047806 -0.000027036 -0.000004258 7 6 -0.000017785 0.000013894 -0.000007943 8 6 0.000058942 0.000085432 -0.000037763 9 6 0.000016255 -0.000023395 -0.000036683 10 1 -0.000009331 -0.000003370 -0.000003439 11 1 -0.000016993 -0.000002683 0.000013129 12 1 -0.000068962 -0.000020572 0.000064664 13 1 0.000004292 0.000009114 0.000003673 14 6 -0.000007790 0.000021658 -0.000007625 15 1 0.000008952 0.000002776 0.000005381 16 1 0.000005935 -0.000001072 0.000003387 17 6 -0.000039421 0.000015631 -0.000012980 18 1 -0.000000241 -0.000010068 0.000001769 19 1 -0.000002039 -0.000009574 -0.000006344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118310 RMS 0.000036718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000046784 RMS 0.000019948 Search for a local minimum. Step number 42 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -1.34D-06 DEPred=-5.44D-07 R= 2.46D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.5833D+00 7.3932D-02 Trust test= 2.46D+00 RLast= 2.46D-02 DXMaxT set to 9.41D-01 ITU= 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00065 0.00139 0.00198 0.00262 0.00422 Eigenvalues --- 0.00879 0.01290 0.01674 0.02000 0.02254 Eigenvalues --- 0.02504 0.02640 0.02834 0.02841 0.02948 Eigenvalues --- 0.03228 0.03669 0.04878 0.06891 0.09498 Eigenvalues --- 0.10752 0.13778 0.15036 0.15654 0.15998 Eigenvalues --- 0.15999 0.16015 0.16089 0.17996 0.18949 Eigenvalues --- 0.19908 0.20182 0.27978 0.30696 0.32637 Eigenvalues --- 0.34628 0.34743 0.34859 0.34966 0.35006 Eigenvalues --- 0.35833 0.35949 0.35969 0.36181 0.46916 Eigenvalues --- 0.52574 0.53424 0.56425 0.57144 0.65614 Eigenvalues --- 1.02234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.00812815D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.94897 -4.11654 0.54144 1.66278 -1.03665 Iteration 1 RMS(Cart)= 0.00585109 RMS(Int)= 0.00005191 Iteration 2 RMS(Cart)= 0.00004240 RMS(Int)= 0.00002077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77658 -0.00004 0.00008 -0.00002 0.00009 2.77667 R2 2.77484 -0.00002 -0.00022 0.00009 -0.00012 2.77472 R3 6.77463 0.00004 -0.00333 -0.00075 -0.00415 6.77048 R4 6.00697 0.00004 -0.00365 -0.00037 -0.00402 6.00296 R5 6.51634 -0.00003 0.00573 0.00141 0.00715 6.52349 R6 6.93275 -0.00004 -0.00614 -0.00192 -0.00802 6.92473 R7 2.55731 0.00002 0.00004 -0.00001 0.00002 2.55733 R8 2.73634 0.00000 -0.00009 0.00003 -0.00006 2.73628 R9 2.05218 0.00000 0.00001 0.00001 0.00002 2.05220 R10 2.76055 -0.00001 -0.00012 0.00007 -0.00005 2.76050 R11 2.05401 0.00000 0.00002 -0.00002 0.00001 2.05401 R12 2.82415 -0.00002 0.00010 -0.00005 0.00004 2.82419 R13 2.55542 0.00000 -0.00003 0.00002 -0.00001 2.55540 R14 2.75840 0.00000 -0.00010 0.00002 -0.00007 2.75833 R15 2.55636 0.00000 0.00000 0.00001 0.00001 2.55638 R16 2.56655 0.00003 0.00011 0.00001 0.00011 2.56666 R17 2.05443 0.00000 0.00001 -0.00002 -0.00001 2.05442 R18 2.05400 0.00000 0.00001 0.00000 0.00001 2.05401 R19 2.05025 0.00000 0.00000 0.00001 0.00001 2.05026 R20 2.05224 0.00000 0.00000 -0.00001 -0.00001 2.05223 R21 2.05126 0.00000 -0.00003 0.00000 -0.00003 2.05124 R22 2.04982 0.00000 0.00001 0.00000 0.00001 2.04983 A1 2.06673 0.00003 0.00013 -0.00002 0.00011 2.06684 A2 1.50925 -0.00005 -0.00124 -0.00030 -0.00155 1.50769 A3 1.57845 -0.00005 -0.00662 -0.00148 -0.00814 1.57031 A4 1.76768 -0.00003 -0.00190 -0.00031 -0.00229 1.76539 A5 1.76119 0.00005 0.00250 0.00046 0.00289 1.76409 A6 2.10177 -0.00001 -0.00008 -0.00002 -0.00010 2.10168 A7 2.10309 0.00000 -0.00006 0.00006 0.00000 2.10309 A8 2.07829 0.00001 0.00015 -0.00005 0.00011 2.07839 A9 1.24696 0.00000 0.00626 0.00099 0.00724 1.25420 A10 1.58571 -0.00003 -0.00540 -0.00108 -0.00651 1.57920 A11 1.93489 0.00002 0.00161 -0.00046 0.00118 1.93607 A12 2.13221 -0.00002 0.00000 0.00002 0.00003 2.13224 A13 2.10321 0.00001 -0.00007 0.00002 -0.00007 2.10315 A14 2.04686 0.00000 -0.00003 -0.00001 -0.00005 2.04681 A15 2.03968 0.00003 0.00010 -0.00003 0.00006 2.03974 A16 2.08732 0.00002 0.00006 -0.00002 0.00005 2.08737 A17 2.15554 -0.00005 -0.00018 0.00005 -0.00013 2.15542 A18 1.82168 -0.00001 0.00045 0.00005 0.00049 1.82217 A19 1.71419 0.00002 0.00004 -0.00007 -0.00005 1.71415 A20 2.03631 0.00001 0.00542 0.00122 0.00659 2.04290 A21 1.33695 -0.00003 -0.00430 -0.00089 -0.00520 1.33175 A22 1.29592 0.00003 -0.00040 -0.00017 -0.00051 1.29541 A23 2.03973 0.00001 -0.00010 0.00001 -0.00009 2.03964 A24 2.15861 -0.00002 -0.00009 0.00004 -0.00005 2.15856 A25 2.08297 0.00002 0.00021 -0.00004 0.00016 2.08313 A26 1.44544 -0.00001 0.00172 -0.00014 0.00159 1.44703 A27 1.59658 0.00003 -0.00266 0.00042 -0.00223 1.59434 A28 2.12717 -0.00003 0.00012 -0.00001 0.00011 2.12728 A29 2.04979 0.00004 0.00006 -0.00010 -0.00004 2.04975 A30 2.10543 -0.00001 -0.00022 0.00012 -0.00010 2.10533 A31 2.10719 0.00002 0.00006 -0.00001 0.00005 2.10723 A32 2.07800 0.00000 0.00015 -0.00005 0.00011 2.07811 A33 2.09799 -0.00002 -0.00021 0.00006 -0.00015 2.09784 A34 2.14026 -0.00001 -0.00010 0.00003 -0.00007 2.14019 A35 2.10796 0.00000 0.00011 -0.00004 0.00007 2.10803 A36 2.03490 0.00001 -0.00001 0.00001 0.00000 2.03490 A37 2.10941 0.00000 0.00004 -0.00003 0.00001 2.10942 A38 2.13878 -0.00001 -0.00012 0.00003 -0.00009 2.13869 A39 2.03461 0.00001 0.00007 0.00000 0.00007 2.03468 D1 -1.57920 0.00004 -0.00800 -0.00200 -0.00995 -1.58915 D2 -0.34748 -0.00001 -0.00814 -0.00196 -0.01007 -0.35755 D3 0.02820 -0.00002 -0.01045 -0.00252 -0.01298 0.01523 D4 0.07968 0.00002 0.01169 0.00284 0.01450 0.09418 D5 -2.15401 0.00004 0.01158 0.00282 0.01438 -2.13962 D6 3.06110 0.00004 0.01314 0.00315 0.01630 3.07740 D7 -1.11555 0.00002 0.01320 0.00322 0.01641 -1.09914 D8 0.99664 0.00001 0.01332 0.00324 0.01656 1.01320 D9 3.10318 0.00000 0.01337 0.00331 0.01667 3.11985 D10 -1.14389 0.00002 0.01369 0.00323 0.01696 -1.12693 D11 1.01723 0.00002 0.01453 0.00347 0.01803 1.03527 D12 3.10722 0.00001 0.01248 0.00287 0.01535 3.12257 D13 1.35573 -0.00002 -0.00474 -0.00034 -0.00511 1.35062 D14 -0.02134 0.00001 -0.00231 0.00035 -0.00196 -0.02330 D15 -3.11613 0.00000 0.00046 -0.00036 0.00009 -3.11604 D16 -1.79488 -0.00002 -0.00361 -0.00053 -0.00416 -1.79904 D17 3.11124 0.00001 -0.00117 0.00015 -0.00101 3.11023 D18 0.01645 0.00000 0.00159 -0.00055 0.00104 0.01749 D19 -0.05125 0.00001 0.00127 -0.00020 0.00106 -0.05019 D20 3.09471 -0.00001 0.00143 -0.00024 0.00119 3.09590 D21 3.09923 0.00001 0.00015 -0.00001 0.00012 3.09935 D22 -0.03800 -0.00001 0.00031 -0.00005 0.00026 -0.03774 D23 -1.04080 -0.00001 -0.00253 -0.00058 -0.00308 -1.04388 D24 2.13792 0.00000 -0.00200 -0.00052 -0.00251 2.13541 D25 0.15467 -0.00002 0.00139 -0.00012 0.00127 0.15595 D26 -2.94979 -0.00001 0.00192 -0.00006 0.00185 -2.94795 D27 -3.03229 -0.00001 -0.00129 0.00057 -0.00072 -3.03300 D28 0.14643 0.00000 -0.00076 0.00062 -0.00014 0.14629 D29 0.93513 0.00001 0.00048 -0.00008 0.00040 0.93554 D30 1.32091 -0.00001 -0.00213 -0.00072 -0.00290 1.31801 D31 -0.21368 0.00001 0.00052 -0.00024 0.00029 -0.21340 D32 2.86143 0.00002 0.00085 -0.00012 0.00071 2.86215 D33 -2.24517 0.00001 -0.00007 -0.00014 -0.00019 -2.24537 D34 -1.85940 -0.00002 -0.00267 -0.00078 -0.00350 -1.86289 D35 2.88919 0.00001 -0.00002 -0.00030 -0.00031 2.88889 D36 -0.31888 0.00001 0.00030 -0.00018 0.00012 -0.31876 D37 3.05416 0.00000 -0.00050 -0.00021 -0.00070 3.05346 D38 -0.07450 0.00000 -0.00072 0.00017 -0.00055 -0.07504 D39 -0.04772 0.00000 0.00007 -0.00015 -0.00009 -0.04780 D40 3.10682 0.00000 -0.00016 0.00023 0.00006 3.10688 D41 -1.82462 0.00000 -0.00569 -0.00058 -0.00622 -1.83084 D42 1.27441 0.00002 -0.00664 -0.00049 -0.00709 1.26732 D43 0.15398 0.00000 -0.00154 0.00039 -0.00115 0.15283 D44 -3.03017 0.00003 -0.00248 0.00048 -0.00202 -3.03219 D45 -2.92415 -0.00001 -0.00184 0.00028 -0.00155 -2.92570 D46 0.17488 0.00002 -0.00279 0.00037 -0.00242 0.17246 D47 -1.17369 -0.00001 0.00084 -0.00019 0.00064 -1.17306 D48 1.93704 -0.00001 0.00090 -0.00031 0.00058 1.93762 D49 -1.20091 0.00002 0.00654 0.00115 0.00768 -1.19323 D50 1.90982 0.00002 0.00660 0.00104 0.00763 1.91745 D51 3.12975 -0.00001 0.00027 -0.00022 0.00007 3.12982 D52 -0.04270 -0.00001 0.00032 -0.00033 0.00001 -0.04269 D53 -0.07988 0.00000 0.00059 -0.00009 0.00049 -0.07938 D54 3.03086 0.00000 0.00065 -0.00021 0.00044 3.03130 D55 -1.59201 -0.00001 -0.00039 0.00012 -0.00024 -1.59225 D56 1.54517 0.00001 -0.00055 0.00016 -0.00037 1.54480 D57 -0.02068 -0.00001 0.00069 -0.00017 0.00052 -0.02015 D58 3.11650 0.00000 0.00053 -0.00013 0.00039 3.11689 D59 -3.11837 -0.00004 0.00166 -0.00027 0.00142 -3.11695 D60 0.01881 -0.00003 0.00150 -0.00022 0.00128 0.02009 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.034911 0.001800 NO RMS Displacement 0.005851 0.001200 NO Predicted change in Energy=-2.090509D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.283443 0.178334 -0.186472 2 8 0 2.058375 1.629997 -0.218359 3 8 0 1.822146 -0.625567 -1.325291 4 6 0 -0.673331 -2.096209 0.619263 5 6 0 -1.557549 -1.523376 -0.230081 6 6 0 -1.917530 -0.110402 -0.141552 7 6 0 -1.116769 0.733095 0.796968 8 6 0 -0.243566 0.031459 1.732802 9 6 0 -0.022979 -1.305743 1.643392 10 1 0 -0.447238 -3.155948 0.547305 11 1 0 -2.064303 -2.120178 -0.984044 12 1 0 0.263200 0.627101 2.487980 13 1 0 0.650704 -1.796555 2.341020 14 6 0 -2.963039 0.358706 -0.859505 15 1 0 -3.322942 1.378376 -0.770842 16 1 0 -3.494647 -0.285837 -1.553290 17 6 0 -1.107995 2.085543 0.768445 18 1 0 -0.516956 2.653649 1.479901 19 1 0 -1.658504 2.657090 0.028919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469353 0.000000 3 O 1.468318 2.523623 0.000000 4 C 3.816446 4.695576 3.488764 0.000000 5 C 4.201302 4.797791 3.664408 1.353280 0.000000 6 C 4.211123 4.340818 3.956237 2.463798 1.460794 7 C 3.582786 3.452081 3.871326 2.869351 2.518090 8 C 3.176628 3.414862 3.748438 2.439598 2.827892 9 C 3.297040 4.051755 3.560927 1.447975 2.431496 10 H 4.371783 5.456153 3.880663 1.085976 2.121889 11 H 4.982185 5.625527 4.177894 2.122727 1.086937 12 H 3.381637 3.398929 4.305871 3.433018 3.915040 13 H 3.599200 4.502578 4.023098 2.192557 3.400231 14 C 5.292549 5.219372 4.907519 3.668259 2.431832 15 H 5.763084 5.415452 5.549336 4.585365 3.439360 16 H 5.955667 6.023994 5.332512 3.994654 2.652306 17 C 4.006391 3.347716 4.507724 4.206927 3.771398 18 H 4.092215 3.250274 4.908539 4.829730 4.631890 19 H 4.661499 3.864098 4.972389 4.890084 4.189697 6 7 8 9 10 6 C 0.000000 7 C 1.494498 0.000000 8 C 2.517038 1.459644 0.000000 9 C 2.864295 2.463670 1.358221 0.000000 10 H 3.451323 3.954144 3.406824 2.191953 0.000000 11 H 2.184156 3.494423 3.914828 3.425452 2.456165 12 H 3.494844 2.185193 1.087150 2.128642 4.310731 13 H 3.949949 3.450678 2.123978 1.086936 2.504164 14 C 1.352261 2.508542 3.771297 4.204621 4.545455 15 H 2.141880 2.782376 4.191059 4.891092 5.528768 16 H 2.123930 3.495173 4.633422 4.828194 4.683667 17 C 2.511098 1.352777 2.428268 3.666553 5.287601 18 H 3.497240 2.124782 2.648505 3.993436 5.884387 19 H 2.784810 2.141293 3.434997 4.580994 5.960478 11 12 13 14 15 11 H 0.000000 12 H 5.001976 0.000000 13 H 4.304886 2.458834 0.000000 14 C 2.639717 4.656856 5.286553 0.000000 15 H 3.724179 4.903545 5.962695 1.084951 0.000000 16 H 2.394731 5.593454 5.884883 1.085992 1.846973 17 C 4.655516 2.638945 4.542763 3.012204 2.788454 18 H 5.590593 2.394110 4.680733 4.089365 3.816506 19 H 4.900312 3.723007 5.523875 2.788131 2.246126 16 17 18 19 16 H 0.000000 17 C 4.087786 0.000000 18 H 5.167926 1.085468 0.000000 19 H 3.812561 1.084723 1.846210 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 16 0 -2.314260 -0.112546 0.178124 2 8 0 -2.278788 1.356229 0.199098 3 8 0 -1.840064 -0.840030 1.362127 4 6 0 0.959499 -1.996247 -0.369081 5 6 0 1.698215 -1.306850 0.531139 6 6 0 1.880976 0.139753 0.442512 7 6 0 1.051135 0.864800 -0.567040 8 6 0 0.346120 0.048284 -1.550308 9 6 0 0.291522 -1.305283 -1.452137 10 1 0 0.865432 -3.075525 -0.293892 11 1 0 2.219532 -1.826688 1.330783 12 1 0 -0.174972 0.566958 -2.351143 13 1 0 -0.260638 -1.884920 -2.187371 14 6 0 2.802163 0.745766 1.225309 15 1 0 3.034920 1.802323 1.143885 16 1 0 3.358600 0.181217 1.967631 17 6 0 0.868193 2.205148 -0.564478 18 1 0 0.264013 2.686106 -1.327293 19 1 0 1.285141 2.849432 0.202123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3404815 0.7421269 0.6452359 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.3425890211 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001051 -0.000659 -0.001911 Ang= 0.26 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198036459 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0067 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 16 0.000124522 0.000072513 -0.000040433 2 8 -0.000017087 -0.000113898 0.000030602 3 8 -0.000096553 0.000020088 0.000015717 4 6 0.000057728 0.000033248 -0.000029194 5 6 -0.000115989 -0.000066462 0.000045729 6 6 0.000040923 0.000009530 0.000002507 7 6 -0.000032825 -0.000023606 -0.000029690 8 6 0.000111313 0.000061705 -0.000044262 9 6 0.000023569 0.000015488 -0.000016489 10 1 -0.000012002 -0.000002890 0.000003756 11 1 0.000007768 0.000006067 -0.000009843 12 1 -0.000111337 -0.000027351 0.000097985 13 1 0.000006275 0.000003750 -0.000003961 14 6 -0.000007383 0.000015601 -0.000013599 15 1 0.000012584 -0.000000167 -0.000003394 16 1 0.000004728 -0.000005581 0.000003863 17 6 -0.000001335 0.000015508 -0.000010185 18 1 -0.000003511 -0.000007371 0.000008238 19 1 0.000008611 -0.000006172 -0.000007347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124522 RMS 0.000045860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000094952 RMS 0.000021180 Search for a local minimum. Step number 43 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -3.00D-06 DEPred=-2.09D-07 R= 1.44D+01 TightC=F SS= 1.41D+00 RLast= 5.87D-02 DXNew= 1.5833D+00 1.7617D-01 Trust test= 1.44D+01 RLast= 5.87D-02 DXMaxT set to 9.41D-01 ITU= 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00040 0.00139 0.00180 0.00248 0.00423 Eigenvalues --- 0.00794 0.01279 0.01655 0.01960 0.02256 Eigenvalues --- 0.02504 0.02641 0.02832 0.02841 0.02939 Eigenvalues --- 0.03027 0.03633 0.04989 0.06875 0.09349 Eigenvalues --- 0.10404 0.13896 0.14995 0.15663 0.15999 Eigenvalues --- 0.15999 0.16017 0.16062 0.17954 0.18650 Eigenvalues --- 0.19812 0.20199 0.27900 0.30682 0.32562 Eigenvalues --- 0.34642 0.34745 0.34854 0.34965 0.35007 Eigenvalues --- 0.35831 0.35949 0.35969 0.36184 0.46771 Eigenvalues --- 0.52471 0.53458 0.56427 0.57176 0.64847 Eigenvalues --- 1.02992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.24438607D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.25482 -4.95429 2.84562 0.03206 -0.17820 Iteration 1 RMS(Cart)= 0.00845988 RMS(Int)= 0.00010795 Iteration 2 RMS(Cart)= 0.00008975 RMS(Int)= 0.00003952 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77667 -0.00009 -0.00001 -0.00008 -0.00002 2.77665 R2 2.77472 0.00001 -0.00019 0.00000 -0.00016 2.77456 R3 6.77048 0.00002 -0.00389 -0.00040 -0.00440 6.76609 R4 6.00296 0.00003 -0.00263 -0.00010 -0.00274 6.00022 R5 6.52349 -0.00002 0.01043 -0.00072 0.00974 6.53323 R6 6.92473 -0.00003 -0.00597 -0.00266 -0.00856 6.91616 R7 2.55733 0.00001 0.00011 -0.00008 0.00003 2.55735 R8 2.73628 0.00002 -0.00014 0.00015 -0.00001 2.73627 R9 2.05220 0.00000 0.00004 -0.00001 0.00003 2.05222 R10 2.76050 -0.00001 -0.00013 0.00007 -0.00006 2.76044 R11 2.05401 0.00000 -0.00001 0.00002 0.00001 2.05402 R12 2.82419 -0.00001 0.00004 -0.00002 -0.00001 2.82418 R13 2.55540 0.00000 0.00004 -0.00004 0.00000 2.55540 R14 2.75833 0.00002 -0.00004 0.00005 0.00001 2.75834 R15 2.55638 0.00000 0.00001 0.00003 0.00003 2.55641 R16 2.56666 0.00000 0.00017 -0.00011 0.00006 2.56673 R17 2.05442 0.00000 -0.00003 0.00000 -0.00003 2.05439 R18 2.05401 0.00000 0.00002 -0.00001 0.00001 2.05402 R19 2.05026 -0.00001 0.00000 -0.00001 -0.00001 2.05025 R20 2.05223 0.00000 -0.00003 0.00001 -0.00001 2.05222 R21 2.05124 0.00000 -0.00005 0.00002 -0.00003 2.05121 R22 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 A1 2.06684 0.00001 0.00016 -0.00017 -0.00001 2.06684 A2 1.50769 -0.00003 -0.00239 -0.00073 -0.00314 1.50455 A3 1.57031 -0.00006 -0.01122 -0.00115 -0.01245 1.55786 A4 1.76539 -0.00004 -0.00348 -0.00045 -0.00406 1.76133 A5 1.76409 0.00005 0.00392 0.00061 0.00442 1.76850 A6 2.10168 0.00001 -0.00011 0.00011 -0.00001 2.10167 A7 2.10309 -0.00001 -0.00013 0.00004 -0.00009 2.10300 A8 2.07839 0.00000 0.00024 -0.00015 0.00009 2.07849 A9 1.25420 -0.00002 0.00843 0.00054 0.00897 1.26317 A10 1.57920 -0.00003 -0.00936 -0.00074 -0.01016 1.56904 A11 1.93607 0.00001 0.00298 -0.00074 0.00229 1.93836 A12 2.13224 -0.00003 0.00000 -0.00004 -0.00001 2.13223 A13 2.10315 0.00002 -0.00001 0.00007 0.00005 2.10320 A14 2.04681 0.00001 -0.00007 0.00002 -0.00007 2.04674 A15 2.03974 0.00002 0.00015 -0.00003 0.00009 2.03983 A16 2.08737 -0.00001 0.00018 -0.00015 0.00004 2.08741 A17 2.15542 -0.00001 -0.00035 0.00019 -0.00014 2.15527 A18 1.82217 0.00001 0.00133 -0.00032 0.00099 1.82316 A19 1.71415 -0.00001 -0.00105 0.00022 -0.00085 1.71329 A20 2.04290 0.00001 0.00946 0.00031 0.00967 2.05257 A21 1.33175 -0.00002 -0.00665 -0.00050 -0.00718 1.32458 A22 1.29541 0.00001 -0.00151 0.00017 -0.00122 1.29419 A23 2.03964 0.00002 -0.00012 0.00011 0.00000 2.03965 A24 2.15856 0.00000 -0.00023 0.00019 -0.00004 2.15851 A25 2.08313 -0.00002 0.00038 -0.00030 0.00008 2.08320 A26 1.44703 -0.00001 0.00171 -0.00032 0.00140 1.44843 A27 1.59434 0.00004 -0.00020 0.00025 0.00006 1.59440 A28 2.12728 -0.00003 -0.00004 -0.00003 -0.00006 2.12722 A29 2.04975 0.00003 0.00032 -0.00016 0.00015 2.04991 A30 2.10533 0.00000 -0.00024 0.00018 -0.00006 2.10527 A31 2.10723 0.00001 0.00013 -0.00006 0.00005 2.10729 A32 2.07811 0.00000 0.00021 -0.00010 0.00012 2.07822 A33 2.09784 -0.00001 -0.00033 0.00016 -0.00017 2.09767 A34 2.14019 0.00000 -0.00016 0.00008 -0.00009 2.14010 A35 2.10803 -0.00001 0.00000 -0.00001 -0.00001 2.10802 A36 2.03490 0.00001 0.00016 -0.00006 0.00010 2.03500 A37 2.10942 -0.00001 -0.00009 0.00003 -0.00006 2.10936 A38 2.13869 0.00000 -0.00021 0.00008 -0.00013 2.13856 A39 2.03468 0.00001 0.00030 -0.00011 0.00019 2.03487 D1 -1.58915 0.00003 -0.01278 -0.00039 -0.01309 -1.60224 D2 -0.35755 -0.00001 -0.01340 -0.00116 -0.01450 -0.37205 D3 0.01523 -0.00002 -0.01741 -0.00152 -0.01894 -0.00372 D4 0.09418 0.00001 0.01954 0.00139 0.02088 0.11506 D5 -2.13962 0.00001 0.01974 0.00121 0.02092 -2.11870 D6 3.07740 0.00001 0.02158 0.00166 0.02326 3.10066 D7 -1.09914 0.00001 0.02129 0.00182 0.02312 -1.07601 D8 1.01320 0.00001 0.02200 0.00199 0.02398 1.03718 D9 3.11985 0.00001 0.02171 0.00216 0.02385 -3.13949 D10 -1.12693 0.00003 0.02241 0.00204 0.02451 -1.10242 D11 1.03527 0.00002 0.02428 0.00217 0.02651 1.06178 D12 3.12257 0.00001 0.02073 0.00169 0.02244 -3.13818 D13 1.35062 0.00000 -0.00619 -0.00010 -0.00637 1.34425 D14 -0.02330 0.00004 -0.00028 0.00044 0.00015 -0.02315 D15 -3.11604 0.00000 0.00174 -0.00070 0.00102 -3.11502 D16 -1.79904 -0.00002 -0.00675 -0.00016 -0.00696 -1.80600 D17 3.11023 0.00002 -0.00083 0.00037 -0.00044 3.10979 D18 0.01749 -0.00002 0.00119 -0.00076 0.00043 0.01792 D19 -0.05019 -0.00001 0.00049 -0.00001 0.00048 -0.04971 D20 3.09590 -0.00002 -0.00023 -0.00018 -0.00039 3.09551 D21 3.09935 0.00001 0.00104 0.00005 0.00106 3.10042 D22 -0.03774 -0.00001 0.00032 -0.00012 0.00020 -0.03755 D23 -1.04388 0.00000 -0.00381 -0.00077 -0.00451 -1.04839 D24 2.13541 0.00000 -0.00308 -0.00115 -0.00419 2.13122 D25 0.15595 -0.00004 0.00006 -0.00060 -0.00053 0.15542 D26 -2.94795 -0.00003 0.00078 -0.00099 -0.00022 -2.94817 D27 -3.03300 0.00000 -0.00190 0.00050 -0.00137 -3.03438 D28 0.14629 0.00001 -0.00117 0.00011 -0.00106 0.14523 D29 0.93554 0.00002 0.00095 0.00031 0.00127 0.93681 D30 1.31801 -0.00001 -0.00360 -0.00008 -0.00378 1.31423 D31 -0.21340 0.00001 -0.00001 0.00033 0.00032 -0.21308 D32 2.86215 0.00001 0.00052 0.00044 0.00093 2.86308 D33 -2.24537 0.00001 0.00020 0.00070 0.00095 -2.24441 D34 -1.86289 -0.00001 -0.00434 0.00032 -0.00410 -1.86700 D35 2.88889 0.00000 -0.00076 0.00073 0.00000 2.88888 D36 -0.31876 0.00001 -0.00023 0.00084 0.00061 -0.31815 D37 3.05346 0.00001 -0.00102 0.00084 -0.00016 3.05330 D38 -0.07504 0.00000 -0.00071 0.00021 -0.00048 -0.07552 D39 -0.04780 0.00001 -0.00025 0.00043 0.00017 -0.04764 D40 3.10688 0.00000 0.00006 -0.00020 -0.00015 3.10673 D41 -1.83084 0.00001 -0.00744 -0.00005 -0.00740 -1.83823 D42 1.26732 0.00005 -0.00631 -0.00032 -0.00655 1.26077 D43 0.15283 0.00002 0.00021 0.00006 0.00027 0.15310 D44 -3.03219 0.00005 0.00134 -0.00020 0.00111 -3.03108 D45 -2.92570 0.00001 -0.00027 -0.00006 -0.00031 -2.92601 D46 0.17246 0.00004 0.00086 -0.00032 0.00053 0.17300 D47 -1.17306 -0.00001 0.00066 -0.00018 0.00046 -1.17259 D48 1.93762 -0.00001 0.00040 -0.00022 0.00016 1.93779 D49 -1.19323 0.00001 0.01036 0.00043 0.01078 -1.18245 D50 1.91745 0.00001 0.01010 0.00040 0.01047 1.92793 D51 3.12982 -0.00001 -0.00011 -0.00004 -0.00011 3.12970 D52 -0.04269 -0.00001 -0.00038 -0.00007 -0.00041 -0.04310 D53 -0.07938 0.00000 0.00042 0.00009 0.00051 -0.07887 D54 3.03130 0.00000 0.00015 0.00006 0.00021 3.03151 D55 -1.59225 -0.00001 -0.00082 0.00012 -0.00064 -1.59289 D56 1.54480 0.00000 -0.00009 0.00030 0.00024 1.54503 D57 -0.02015 -0.00002 -0.00047 -0.00023 -0.00068 -0.02084 D58 3.11689 0.00000 0.00027 -0.00006 0.00019 3.11709 D59 -3.11695 -0.00005 -0.00165 0.00005 -0.00156 -3.11851 D60 0.02009 -0.00004 -0.00092 0.00022 -0.00069 0.01941 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.050068 0.001800 NO RMS Displacement 0.008460 0.001200 NO Predicted change in Energy=-3.518118D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.282637 0.176809 -0.188872 2 8 0 2.074080 1.631271 -0.191864 3 8 0 1.802945 -0.600288 -1.338537 4 6 0 -0.675011 -2.098233 0.621705 5 6 0 -1.559272 -1.526007 -0.228026 6 6 0 -1.917308 -0.112409 -0.142096 7 6 0 -1.115105 0.731932 0.794423 8 6 0 -0.242123 0.031064 1.731049 9 6 0 -0.022836 -1.306522 1.643705 10 1 0 -0.450735 -3.158518 0.551935 11 1 0 -2.068129 -2.123822 -0.979772 12 1 0 0.264952 0.627254 2.485568 13 1 0 0.650593 -1.796711 2.342024 14 6 0 -2.962694 0.356691 -0.860232 15 1 0 -3.321170 1.376994 -0.773169 16 1 0 -3.495389 -0.288393 -1.552670 17 6 0 -1.105455 2.084345 0.763816 18 1 0 -0.513454 2.653080 1.473944 19 1 0 -1.656007 2.654995 0.023628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469342 0.000000 3 O 1.468234 2.523535 0.000000 4 C 3.818446 4.704105 3.496664 0.000000 5 C 4.202544 4.813623 3.659876 1.353293 0.000000 6 C 4.210151 4.355925 3.938246 2.463775 1.460764 7 C 3.580458 3.457236 3.852187 2.869381 2.518129 8 C 3.175177 3.409260 3.742094 2.439660 2.827954 9 C 3.297547 4.049321 3.567353 1.447971 2.431498 10 H 4.375445 5.465347 3.898397 1.085989 2.121859 11 H 4.984736 5.646187 4.175535 2.122772 1.086941 12 H 3.380323 3.383731 4.300704 3.433044 3.915088 13 H 3.600525 4.494215 4.038053 2.192633 3.400285 14 C 5.291179 5.238356 4.884251 3.668281 2.431837 15 H 5.760599 5.432431 5.521399 4.585306 3.439314 16 H 5.954993 6.046147 5.311824 3.994742 2.652343 17 C 4.003183 3.350827 4.481733 4.207070 3.771517 18 H 4.088398 3.242582 4.884685 4.829843 4.631976 19 H 4.658270 3.874016 4.941326 4.890115 4.189685 6 7 8 9 10 6 C 0.000000 7 C 1.494493 0.000000 8 C 2.517042 1.459651 0.000000 9 C 2.864265 2.463661 1.358253 0.000000 10 H 3.451275 3.954212 3.406943 2.192019 0.000000 11 H 2.184086 3.494475 3.914892 3.425468 2.456153 12 H 3.494850 2.185288 1.087137 2.128625 4.310825 13 H 3.949916 3.450622 2.123910 1.086942 2.504368 14 C 1.352260 2.508441 3.771243 4.204609 4.545421 15 H 2.141823 2.782117 4.190843 4.890965 5.528668 16 H 2.123919 3.495091 4.633422 4.828253 4.683685 17 C 2.511078 1.352794 2.428341 3.666640 5.287832 18 H 3.497187 2.124745 2.648526 3.993491 5.884616 19 H 2.784649 2.141231 3.435020 4.580994 5.960598 11 12 13 14 15 11 H 0.000000 12 H 5.002026 0.000000 13 H 4.304971 2.458644 0.000000 14 C 2.639599 4.656746 5.286533 0.000000 15 H 3.724045 4.903238 5.962528 1.084944 0.000000 16 H 2.394595 5.593384 5.884967 1.085987 1.847021 17 C 4.655697 2.639234 4.542801 3.011920 2.787842 18 H 5.590754 2.394424 4.680727 4.089078 3.815912 19 H 4.900383 3.723300 5.523862 2.787623 2.245204 16 17 18 19 16 H 0.000000 17 C 4.087515 0.000000 18 H 5.167649 1.085452 0.000000 19 H 3.812030 1.084725 1.846306 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 16 0 -2.312501 -0.128105 0.185799 2 8 0 -2.299988 1.341144 0.174943 3 8 0 -1.817916 -0.822327 1.381270 4 6 0 0.972127 -1.994154 -0.370627 5 6 0 1.708815 -1.300075 0.527676 6 6 0 1.880936 0.147826 0.439420 7 6 0 1.043234 0.867587 -0.567411 8 6 0 0.341071 0.046675 -1.549068 9 6 0 0.295892 -1.307291 -1.451157 10 1 0 0.886406 -3.074182 -0.296020 11 1 0 2.237092 -1.816722 1.324821 12 1 0 -0.185028 0.561922 -2.348823 13 1 0 -0.254224 -1.890300 -2.185266 14 6 0 2.800102 0.759996 1.219798 15 1 0 3.025042 1.818220 1.138141 16 1 0 3.362505 0.199111 1.960391 17 6 0 0.851631 2.206740 -0.564034 18 1 0 0.242033 2.683841 -1.324935 19 1 0 1.266563 2.853427 0.201639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3418424 0.7416409 0.6458326 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.4178545258 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001762 -0.000953 -0.002747 Ang= 0.39 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198039664 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0067 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 16 0.000088460 0.000113779 0.000027068 2 8 0.000000810 -0.000093519 -0.000013123 3 8 -0.000089960 -0.000015594 -0.000013399 4 6 0.000039076 0.000037126 -0.000064860 5 6 -0.000126377 -0.000074652 0.000071861 6 6 0.000013250 0.000030205 -0.000002717 7 6 -0.000045976 -0.000032655 -0.000020577 8 6 0.000062967 0.000007506 -0.000007372 9 6 0.000032025 0.000041827 0.000008902 10 1 -0.000001253 -0.000001623 0.000006855 11 1 0.000036621 0.000008647 -0.000028198 12 1 -0.000072212 -0.000010542 0.000054471 13 1 -0.000001316 -0.000008226 -0.000006631 14 6 0.000012245 -0.000000275 -0.000015865 15 1 0.000000899 -0.000003209 -0.000010379 16 1 -0.000005597 -0.000003518 0.000005558 17 6 0.000048774 -0.000004010 0.000002770 18 1 -0.000006418 0.000002918 0.000006703 19 1 0.000013982 0.000005815 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126377 RMS 0.000041544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089537 RMS 0.000018709 Search for a local minimum. Step number 44 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -3.21D-06 DEPred=-3.52D-08 R= 9.11D+01 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 1.5833D+00 2.4873D-01 Trust test= 9.11D+01 RLast= 8.29D-02 DXMaxT set to 9.41D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00036 0.00138 0.00175 0.00246 0.00424 Eigenvalues --- 0.00791 0.01251 0.01581 0.01887 0.02242 Eigenvalues --- 0.02477 0.02625 0.02680 0.02841 0.02843 Eigenvalues --- 0.02952 0.03538 0.04188 0.06775 0.08956 Eigenvalues --- 0.10269 0.13921 0.15038 0.15712 0.15998 Eigenvalues --- 0.15999 0.16015 0.16045 0.17895 0.18466 Eigenvalues --- 0.19749 0.20214 0.27934 0.30714 0.32516 Eigenvalues --- 0.34617 0.34746 0.34847 0.34965 0.35006 Eigenvalues --- 0.35830 0.35948 0.35969 0.36186 0.46829 Eigenvalues --- 0.52462 0.53457 0.56425 0.57138 0.64450 Eigenvalues --- 1.03088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.22924153D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.12530 -2.29059 0.81288 1.27803 -0.92563 Iteration 1 RMS(Cart)= 0.00292060 RMS(Int)= 0.00002953 Iteration 2 RMS(Cart)= 0.00001107 RMS(Int)= 0.00002682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77665 -0.00009 -0.00009 -0.00007 -0.00021 2.77645 R2 2.77456 0.00005 0.00004 -0.00003 -0.00001 2.77455 R3 6.76609 0.00000 -0.00131 0.00080 -0.00044 6.76564 R4 6.00022 0.00002 0.00029 0.00150 0.00180 6.00201 R5 6.53323 0.00000 0.00496 -0.00005 0.00489 6.53812 R6 6.91616 -0.00003 -0.00084 -0.00308 -0.00397 6.91219 R7 2.55735 0.00000 -0.00002 -0.00002 -0.00003 2.55732 R8 2.73627 0.00003 0.00008 0.00006 0.00014 2.73641 R9 2.05222 0.00000 0.00001 0.00001 0.00002 2.05224 R10 2.76044 0.00001 0.00005 0.00003 0.00008 2.76052 R11 2.05402 0.00000 0.00000 -0.00001 -0.00001 2.05401 R12 2.82418 0.00002 -0.00007 0.00006 0.00001 2.82419 R13 2.55540 0.00000 0.00001 0.00000 0.00000 2.55541 R14 2.75834 0.00001 0.00010 -0.00001 0.00009 2.75843 R15 2.55641 0.00000 0.00002 0.00000 0.00002 2.55643 R16 2.56673 -0.00002 -0.00008 0.00002 -0.00005 2.56668 R17 2.05439 0.00000 -0.00002 0.00000 -0.00002 2.05437 R18 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R19 2.05025 0.00000 -0.00002 0.00001 -0.00001 2.05024 R20 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R21 2.05121 0.00000 0.00000 0.00001 0.00000 2.05121 R22 2.04983 0.00000 0.00000 0.00001 0.00000 2.04984 A1 2.06684 -0.00001 -0.00011 0.00002 -0.00009 2.06674 A2 1.50455 0.00000 -0.00067 -0.00029 -0.00093 1.50362 A3 1.55786 -0.00004 -0.00480 0.00010 -0.00464 1.55321 A4 1.76133 -0.00004 -0.00192 0.00006 -0.00177 1.75957 A5 1.76850 0.00004 0.00164 0.00013 0.00185 1.77035 A6 2.10167 0.00002 0.00008 0.00001 0.00010 2.10176 A7 2.10300 0.00000 -0.00003 0.00002 -0.00001 2.10299 A8 2.07849 -0.00001 -0.00006 -0.00003 -0.00010 2.07839 A9 1.26317 -0.00002 0.00234 0.00013 0.00247 1.26564 A10 1.56904 -0.00002 -0.00426 0.00047 -0.00375 1.56529 A11 1.93836 -0.00001 0.00068 -0.00080 -0.00016 1.93820 A12 2.13223 -0.00002 0.00000 0.00001 -0.00001 2.13222 A13 2.10320 0.00001 0.00009 -0.00005 0.00006 2.10325 A14 2.04674 0.00001 -0.00002 0.00005 0.00003 2.04677 A15 2.03983 0.00000 -0.00002 0.00001 0.00002 2.03985 A16 2.08741 -0.00003 -0.00008 -0.00002 -0.00011 2.08730 A17 2.15527 0.00003 0.00011 0.00000 0.00010 2.15537 A18 1.82316 0.00001 0.00067 -0.00098 -0.00029 1.82287 A19 1.71329 -0.00003 -0.00088 0.00054 -0.00032 1.71297 A20 2.05257 0.00000 0.00355 -0.00111 0.00250 2.05507 A21 1.32458 0.00000 -0.00222 0.00024 -0.00196 1.32261 A22 1.29419 -0.00002 -0.00079 0.00059 -0.00028 1.29391 A23 2.03965 0.00001 0.00010 0.00001 0.00010 2.03975 A24 2.15851 0.00003 0.00010 0.00009 0.00020 2.15871 A25 2.08320 -0.00004 -0.00018 -0.00011 -0.00029 2.08292 A26 1.44843 0.00000 0.00032 -0.00075 -0.00044 1.44800 A27 1.59440 0.00002 0.00158 0.00069 0.00226 1.59666 A28 2.12722 -0.00002 -0.00011 0.00001 -0.00011 2.12711 A29 2.04991 0.00001 0.00004 -0.00008 -0.00003 2.04988 A30 2.10527 0.00001 0.00012 0.00005 0.00018 2.10544 A31 2.10729 0.00000 -0.00003 0.00000 -0.00002 2.10726 A32 2.07822 -0.00001 -0.00003 -0.00004 -0.00007 2.07815 A33 2.09767 0.00001 0.00006 0.00005 0.00010 2.09777 A34 2.14010 0.00001 0.00005 0.00005 0.00010 2.14020 A35 2.10802 -0.00001 -0.00009 0.00001 -0.00009 2.10793 A36 2.03500 0.00000 0.00005 -0.00006 -0.00001 2.03499 A37 2.10936 0.00000 -0.00007 0.00001 -0.00006 2.10930 A38 2.13856 0.00001 0.00002 0.00005 0.00008 2.13864 A39 2.03487 -0.00001 0.00004 -0.00006 -0.00002 2.03485 D1 -1.60224 0.00001 -0.00488 0.00039 -0.00454 -1.60678 D2 -0.37205 -0.00001 -0.00506 0.00012 -0.00497 -0.37702 D3 -0.00372 -0.00001 -0.00672 0.00009 -0.00660 -0.01032 D4 0.11506 0.00000 0.00724 -0.00053 0.00676 0.12182 D5 -2.11870 -0.00003 0.00725 -0.00049 0.00679 -2.11191 D6 3.10066 -0.00001 0.00813 -0.00007 0.00805 3.10871 D7 -1.07601 0.00000 0.00804 -0.00007 0.00796 -1.06805 D8 1.03718 0.00001 0.00840 -0.00004 0.00837 1.04555 D9 -3.13949 0.00001 0.00830 -0.00004 0.00827 -3.13121 D10 -1.10242 0.00002 0.00855 0.00004 0.00855 -1.09386 D11 1.06178 0.00001 0.00963 -0.00016 0.00944 1.07123 D12 -3.13818 0.00001 0.00787 -0.00007 0.00780 -3.13038 D13 1.34425 0.00001 -0.00179 0.00070 -0.00103 1.34322 D14 -0.02315 0.00003 0.00194 0.00002 0.00196 -0.02119 D15 -3.11502 -0.00002 0.00023 -0.00016 0.00007 -3.11494 D16 -1.80600 -0.00001 -0.00309 0.00088 -0.00217 -1.80817 D17 3.10979 0.00002 0.00064 0.00020 0.00082 3.11061 D18 0.01792 -0.00003 -0.00107 0.00001 -0.00106 0.01685 D19 -0.04971 -0.00001 -0.00064 0.00023 -0.00040 -0.05011 D20 3.09551 -0.00002 -0.00134 0.00005 -0.00131 3.09421 D21 3.10042 0.00000 0.00064 0.00005 0.00072 3.10114 D22 -0.03755 -0.00001 -0.00006 -0.00012 -0.00018 -0.03773 D23 -1.04839 0.00000 -0.00162 -0.00074 -0.00240 -1.05079 D24 2.13122 0.00000 -0.00199 -0.00078 -0.00279 2.12842 D25 0.15542 -0.00003 -0.00167 -0.00027 -0.00195 0.15347 D26 -2.94817 -0.00003 -0.00204 -0.00032 -0.00234 -2.95051 D27 -3.03438 0.00002 -0.00001 -0.00010 -0.00012 -3.03450 D28 0.14523 0.00002 -0.00037 -0.00014 -0.00051 0.14472 D29 0.93681 0.00001 0.00106 0.00017 0.00122 0.93803 D30 1.31423 0.00000 -0.00083 0.00004 -0.00071 1.31351 D31 -0.21308 0.00000 0.00015 0.00028 0.00044 -0.21264 D32 2.86308 0.00000 0.00051 0.00013 0.00067 2.86374 D33 -2.24441 0.00001 0.00144 0.00021 0.00162 -2.24279 D34 -1.86700 0.00000 -0.00045 0.00009 -0.00031 -1.86731 D35 2.88888 0.00000 0.00053 0.00033 0.00084 2.88972 D36 -0.31815 0.00000 0.00089 0.00018 0.00107 -0.31708 D37 3.05330 0.00001 0.00067 -0.00002 0.00064 3.05394 D38 -0.07552 0.00001 0.00026 0.00042 0.00067 -0.07485 D39 -0.04764 0.00001 0.00028 -0.00006 0.00023 -0.04741 D40 3.10673 0.00001 -0.00013 0.00038 0.00026 3.10699 D41 -1.83823 0.00002 -0.00193 0.00109 -0.00090 -1.83914 D42 1.26077 0.00003 -0.00053 0.00071 0.00014 1.26091 D43 0.15310 0.00002 0.00108 -0.00005 0.00103 0.15413 D44 -3.03108 0.00003 0.00248 -0.00043 0.00207 -3.02900 D45 -2.92601 0.00002 0.00072 0.00008 0.00079 -2.92522 D46 0.17300 0.00003 0.00213 -0.00029 0.00184 0.17483 D47 -1.17259 0.00000 -0.00001 -0.00070 -0.00070 -1.17329 D48 1.93779 0.00000 -0.00025 -0.00062 -0.00085 1.93693 D49 -1.18245 -0.00001 0.00355 -0.00089 0.00268 -1.17978 D50 1.92793 -0.00001 0.00331 -0.00081 0.00252 1.93044 D51 3.12970 0.00000 -0.00023 0.00009 -0.00016 3.12954 D52 -0.04310 0.00000 -0.00047 0.00017 -0.00032 -0.04342 D53 -0.07887 0.00000 0.00015 -0.00006 0.00009 -0.07878 D54 3.03151 0.00000 -0.00009 0.00002 -0.00007 3.03144 D55 -1.59289 -0.00001 -0.00031 0.00053 0.00018 -1.59271 D56 1.54503 0.00000 0.00040 0.00071 0.00110 1.54613 D57 -0.02084 -0.00002 -0.00089 -0.00021 -0.00111 -0.02194 D58 3.11709 -0.00001 -0.00017 -0.00003 -0.00019 3.11689 D59 -3.11851 -0.00003 -0.00233 0.00018 -0.00218 -3.12069 D60 0.01941 -0.00002 -0.00162 0.00036 -0.00126 0.01815 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.015631 0.001800 NO RMS Displacement 0.002921 0.001200 NO Predicted change in Energy=-2.339691D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.282019 0.175884 -0.191205 2 8 0 2.079493 1.631076 -0.184494 3 8 0 1.794858 -0.592016 -1.343894 4 6 0 -0.674959 -2.098623 0.622435 5 6 0 -1.560253 -1.527022 -0.226615 6 6 0 -1.917343 -0.113064 -0.141964 7 6 0 -1.114820 0.731530 0.794060 8 6 0 -0.242076 0.030992 1.731228 9 6 0 -0.022401 -1.306511 1.643985 10 1 0 -0.450834 -3.158985 0.553205 11 1 0 -2.069384 -2.125164 -0.977905 12 1 0 0.263612 0.627291 2.486575 13 1 0 0.650920 -1.796596 2.342481 14 6 0 -2.961951 0.356118 -0.861182 15 1 0 -3.319542 1.376859 -0.775684 16 1 0 -3.494927 -0.289427 -1.552974 17 6 0 -1.104648 2.083941 0.762993 18 1 0 -0.512452 2.652633 1.472992 19 1 0 -1.654793 2.654618 0.022520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469233 0.000000 3 O 1.468226 2.523364 0.000000 4 C 3.818260 4.706251 3.498044 0.000000 5 C 4.202879 4.819036 3.657775 1.353277 0.000000 6 C 4.209579 4.361024 3.931217 2.463791 1.460807 7 C 3.580224 3.459825 3.845628 2.869268 2.518183 8 C 3.176129 3.408804 3.740804 2.439687 2.828100 9 C 3.297843 4.048544 3.569364 1.448047 2.431617 10 H 4.375384 5.467306 3.902749 1.085998 2.121846 11 H 4.984819 5.652612 4.173351 2.122784 1.086934 12 H 3.383524 3.382250 4.301618 3.433154 3.915220 13 H 3.601489 4.491699 4.043386 2.192655 3.400325 14 C 5.289667 5.244004 4.874341 3.668406 2.431800 15 H 5.758597 5.437252 5.509667 4.585579 3.439346 16 H 5.953488 6.052703 5.302555 3.994722 2.652137 17 C 4.002584 3.352844 4.472901 4.206926 3.771731 18 H 4.088142 3.241761 4.877117 4.829523 4.632070 19 H 4.657068 3.877548 4.930295 4.890120 4.190122 6 7 8 9 10 6 C 0.000000 7 C 1.494498 0.000000 8 C 2.517165 1.459699 0.000000 9 C 2.864391 2.463608 1.358228 0.000000 10 H 3.451310 3.954111 3.406945 2.192035 0.000000 11 H 2.184138 3.494532 3.915031 3.425586 2.456174 12 H 3.494840 2.185302 1.087125 2.128697 4.310944 13 H 3.950028 3.450633 2.123947 1.086941 2.504291 14 C 1.352262 2.508516 3.771475 4.204896 4.545564 15 H 2.141877 2.782328 4.191273 4.891463 5.528953 16 H 2.123870 3.495115 4.633540 4.828399 4.683679 17 C 2.511225 1.352806 2.428190 3.666411 5.287698 18 H 3.497268 2.124720 2.648168 3.993020 5.884277 19 H 2.784969 2.141288 3.434948 4.580873 5.960631 11 12 13 14 15 11 H 0.000000 12 H 5.002150 0.000000 13 H 4.304994 2.458862 0.000000 14 C 2.639519 4.656745 5.286821 0.000000 15 H 3.723970 4.903385 5.963082 1.084940 0.000000 16 H 2.394327 5.593294 5.885080 1.085987 1.847011 17 C 4.655964 2.639071 4.542617 3.012124 2.788054 18 H 5.590910 2.394084 4.680287 4.089303 3.816268 19 H 4.900923 3.723157 5.523753 2.787955 2.245259 16 17 18 19 16 H 0.000000 17 C 4.087788 0.000000 18 H 5.167915 1.085452 0.000000 19 H 3.812568 1.084727 1.846298 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 16 0 -2.311848 -0.133199 0.188555 2 8 0 -2.307262 1.335870 0.167058 3 8 0 -1.809851 -0.815973 1.387515 4 6 0 0.975388 -1.993307 -0.371076 5 6 0 1.712226 -1.298107 0.526212 6 6 0 1.880724 0.150302 0.438600 7 6 0 1.041148 0.868452 -0.567828 8 6 0 0.340421 0.046317 -1.549559 9 6 0 0.297240 -1.307662 -1.451282 10 1 0 0.891767 -3.073516 -0.296591 11 1 0 2.241935 -1.813836 1.322991 12 1 0 -0.185345 0.560647 -2.350106 13 1 0 -0.251923 -1.891777 -2.185225 14 6 0 2.798143 0.764340 1.219568 15 1 0 3.020172 1.823256 1.138970 16 1 0 3.362082 0.204278 1.959615 17 6 0 0.846661 2.207200 -0.564463 18 1 0 0.235859 2.682898 -1.325278 19 1 0 1.260215 2.854860 0.201137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3419294 0.7414810 0.6461787 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.4348552539 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000556 -0.000245 -0.000870 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198040602 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0067 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 16 0.000064866 0.000014308 0.000014260 2 8 -0.000004461 0.000025310 -0.000013412 3 8 -0.000070304 -0.000023953 0.000005738 4 6 0.000004049 0.000018297 -0.000005502 5 6 -0.000009817 -0.000007997 0.000016909 6 6 -0.000002543 0.000003131 -0.000015931 7 6 -0.000042322 -0.000013104 0.000009138 8 6 -0.000005635 -0.000020561 0.000001597 9 6 0.000005333 0.000013957 -0.000001681 10 1 0.000003710 0.000000866 -0.000001109 11 1 0.000015369 0.000003434 -0.000012881 12 1 -0.000003969 -0.000005792 0.000008305 13 1 -0.000004157 -0.000003867 0.000000545 14 6 0.000007334 -0.000002536 0.000006382 15 1 -0.000000288 -0.000001447 -0.000005909 16 1 -0.000001865 0.000002791 -0.000001780 17 6 0.000044306 -0.000009765 -0.000008284 18 1 -0.000003846 0.000003077 0.000001678 19 1 0.000004242 0.000003851 0.000001937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070304 RMS 0.000017650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034818 RMS 0.000008936 Search for a local minimum. Step number 45 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= -9.38D-07 DEPred=-2.34D-08 R= 4.01D+01 Trust test= 4.01D+01 RLast= 2.93D-02 DXMaxT set to 9.41D-01 ITU= 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00038 0.00135 0.00180 0.00261 0.00422 Eigenvalues --- 0.00856 0.01188 0.01295 0.01855 0.02134 Eigenvalues --- 0.02292 0.02492 0.02642 0.02818 0.02841 Eigenvalues --- 0.02941 0.03079 0.03619 0.06340 0.08554 Eigenvalues --- 0.10269 0.13768 0.14775 0.15609 0.15998 Eigenvalues --- 0.15999 0.16013 0.16060 0.17700 0.17968 Eigenvalues --- 0.19654 0.20217 0.27679 0.30689 0.32501 Eigenvalues --- 0.34593 0.34741 0.34847 0.34964 0.35006 Eigenvalues --- 0.35826 0.35948 0.35969 0.36187 0.46361 Eigenvalues --- 0.52406 0.53458 0.56426 0.57125 0.64396 Eigenvalues --- 1.01507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.95350371D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26951 -0.11191 -0.56710 0.86120 -0.45170 Iteration 1 RMS(Cart)= 0.00087733 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77645 0.00002 -0.00006 0.00005 -0.00002 2.77643 R2 2.77455 0.00003 0.00002 0.00005 0.00006 2.77460 R3 6.76564 0.00000 -0.00062 -0.00043 -0.00103 6.76461 R4 6.00201 0.00001 -0.00002 0.00007 0.00005 6.00207 R5 6.53812 0.00001 0.00113 -0.00042 0.00071 6.53883 R6 6.91219 -0.00003 -0.00108 -0.00200 -0.00309 6.90911 R7 2.55732 0.00000 -0.00003 0.00000 -0.00002 2.55730 R8 2.73641 0.00000 0.00006 -0.00003 0.00003 2.73644 R9 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R10 2.76052 0.00000 0.00004 -0.00003 0.00001 2.76054 R11 2.05401 0.00000 0.00000 -0.00001 -0.00001 2.05400 R12 2.82419 0.00001 -0.00001 0.00000 -0.00001 2.82418 R13 2.55541 0.00000 -0.00001 0.00000 -0.00001 2.55540 R14 2.75843 0.00001 0.00004 -0.00002 0.00002 2.75845 R15 2.55643 0.00000 0.00001 -0.00001 0.00000 2.55644 R16 2.56668 -0.00002 -0.00004 0.00001 -0.00002 2.56666 R17 2.05437 0.00000 0.00000 0.00000 -0.00001 2.05436 R18 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R19 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R20 2.05222 0.00000 0.00000 0.00000 0.00001 2.05222 R21 2.05121 0.00000 0.00000 0.00000 0.00000 2.05121 R22 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 A1 2.06674 -0.00001 -0.00007 0.00001 -0.00006 2.06668 A2 1.50362 0.00001 -0.00008 -0.00004 -0.00012 1.50350 A3 1.55321 -0.00003 -0.00125 -0.00021 -0.00145 1.55176 A4 1.75957 -0.00003 -0.00052 -0.00016 -0.00067 1.75889 A5 1.77035 0.00002 0.00051 0.00025 0.00077 1.77112 A6 2.10176 0.00001 0.00004 -0.00001 0.00004 2.10180 A7 2.10299 0.00000 0.00001 0.00000 0.00001 2.10300 A8 2.07839 -0.00001 -0.00006 0.00001 -0.00005 2.07834 A9 1.26564 0.00000 0.00060 0.00016 0.00076 1.26640 A10 1.56529 -0.00001 -0.00109 0.00007 -0.00102 1.56427 A11 1.93820 -0.00001 -0.00016 -0.00022 -0.00038 1.93781 A12 2.13222 0.00000 0.00000 0.00002 0.00002 2.13224 A13 2.10325 0.00000 0.00002 -0.00003 0.00000 2.10325 A14 2.04677 0.00000 0.00001 0.00001 0.00002 2.04679 A15 2.03985 0.00000 -0.00001 -0.00002 -0.00003 2.03982 A16 2.08730 0.00000 -0.00007 0.00004 -0.00003 2.08727 A17 2.15537 0.00001 0.00009 -0.00002 0.00007 2.15544 A18 1.82287 0.00001 0.00002 -0.00025 -0.00023 1.82264 A19 1.71297 -0.00002 -0.00016 -0.00006 -0.00022 1.71275 A20 2.05507 0.00000 0.00069 -0.00021 0.00050 2.05557 A21 1.32261 0.00001 -0.00047 0.00013 -0.00034 1.32228 A22 1.29391 -0.00002 -0.00015 -0.00010 -0.00026 1.29365 A23 2.03975 0.00000 0.00005 0.00000 0.00004 2.03979 A24 2.15871 0.00001 0.00010 0.00001 0.00011 2.15882 A25 2.08292 -0.00001 -0.00015 -0.00001 -0.00016 2.08276 A26 1.44800 0.00001 0.00000 -0.00015 -0.00015 1.44785 A27 1.59666 0.00000 0.00044 0.00024 0.00068 1.59734 A28 2.12711 0.00000 -0.00003 0.00000 -0.00003 2.12708 A29 2.04988 0.00000 -0.00005 0.00002 -0.00004 2.04984 A30 2.10544 0.00000 0.00009 -0.00002 0.00007 2.10551 A31 2.10726 0.00000 -0.00003 0.00000 -0.00003 2.10724 A32 2.07815 0.00000 -0.00004 0.00001 -0.00003 2.07812 A33 2.09777 0.00000 0.00007 -0.00001 0.00006 2.09783 A34 2.14020 0.00000 0.00005 0.00001 0.00006 2.14025 A35 2.10793 0.00000 -0.00003 0.00001 -0.00002 2.10792 A36 2.03499 -0.00001 -0.00002 -0.00001 -0.00003 2.03495 A37 2.10930 0.00000 -0.00001 0.00000 -0.00001 2.10929 A38 2.13864 0.00000 0.00004 0.00001 0.00005 2.13869 A39 2.03485 -0.00001 -0.00004 -0.00001 -0.00004 2.03481 D1 -1.60678 0.00001 -0.00128 0.00005 -0.00124 -1.60802 D2 -0.37702 0.00000 -0.00128 -0.00009 -0.00137 -0.37839 D3 -0.01032 0.00000 -0.00167 -0.00008 -0.00175 -0.01207 D4 0.12182 -0.00001 0.00169 -0.00007 0.00163 0.12344 D5 -2.11191 -0.00002 0.00165 0.00004 0.00169 -2.11022 D6 3.10871 -0.00001 0.00202 0.00014 0.00215 3.11086 D7 -1.06805 -0.00001 0.00205 0.00009 0.00214 -1.06591 D8 1.04555 0.00000 0.00211 0.00014 0.00225 1.04780 D9 -3.13121 0.00000 0.00214 0.00009 0.00224 -3.12897 D10 -1.09386 0.00001 0.00216 0.00017 0.00232 -1.09154 D11 1.07123 0.00001 0.00244 0.00013 0.00256 1.07379 D12 -3.13038 0.00000 0.00193 0.00012 0.00206 -3.12832 D13 1.34322 0.00000 -0.00035 0.00019 -0.00015 1.34306 D14 -0.02119 0.00001 0.00060 0.00000 0.00060 -0.02059 D15 -3.11494 -0.00001 -0.00022 0.00002 -0.00020 -3.11514 D16 -1.80817 0.00000 -0.00064 0.00025 -0.00038 -1.80855 D17 3.11061 0.00001 0.00032 0.00007 0.00038 3.11099 D18 0.01685 -0.00001 -0.00051 0.00009 -0.00042 0.01643 D19 -0.05011 0.00000 -0.00016 0.00001 -0.00016 -0.05027 D20 3.09421 -0.00001 -0.00036 -0.00001 -0.00038 3.09383 D21 3.10114 0.00000 0.00012 -0.00006 0.00006 3.10120 D22 -0.03773 0.00000 -0.00007 -0.00008 -0.00016 -0.03788 D23 -1.05079 0.00000 -0.00059 -0.00020 -0.00079 -1.05158 D24 2.12842 0.00000 -0.00080 -0.00026 -0.00106 2.12737 D25 0.15347 0.00000 -0.00060 0.00004 -0.00057 0.15290 D26 -2.95051 -0.00001 -0.00081 -0.00002 -0.00083 -2.95134 D27 -3.03450 0.00001 0.00020 0.00001 0.00021 -3.03428 D28 0.14472 0.00001 -0.00001 -0.00004 -0.00005 0.14467 D29 0.93803 0.00001 0.00040 0.00001 0.00041 0.93843 D30 1.31351 0.00001 -0.00006 -0.00001 -0.00005 1.31346 D31 -0.21264 0.00000 0.00017 -0.00007 0.00010 -0.21255 D32 2.86374 -0.00001 0.00025 -0.00027 -0.00001 2.86373 D33 -2.24279 0.00001 0.00061 0.00007 0.00068 -2.24211 D34 -1.86731 0.00001 0.00015 0.00006 0.00022 -1.86709 D35 2.88972 0.00000 0.00038 -0.00001 0.00037 2.89009 D36 -0.31708 -0.00001 0.00047 -0.00020 0.00026 -0.31681 D37 3.05394 0.00000 0.00036 0.00006 0.00041 3.05436 D38 -0.07485 0.00000 0.00026 0.00001 0.00027 -0.07458 D39 -0.04741 0.00000 0.00014 0.00000 0.00013 -0.04728 D40 3.10699 0.00000 0.00004 -0.00006 -0.00001 3.10698 D41 -1.83914 0.00000 -0.00032 0.00025 -0.00008 -1.83922 D42 1.26091 0.00000 -0.00012 0.00012 -0.00001 1.26091 D43 0.15413 0.00001 0.00025 0.00008 0.00033 0.15446 D44 -3.02900 0.00001 0.00045 -0.00005 0.00041 -3.02860 D45 -2.92522 0.00001 0.00015 0.00027 0.00042 -2.92480 D46 0.17483 0.00001 0.00036 0.00014 0.00050 0.17533 D47 -1.17329 0.00000 -0.00011 -0.00026 -0.00037 -1.17366 D48 1.93693 0.00000 -0.00015 -0.00020 -0.00035 1.93658 D49 -1.17978 -0.00001 0.00069 -0.00021 0.00049 -1.17929 D50 1.93044 -0.00001 0.00065 -0.00015 0.00051 1.93095 D51 3.12954 0.00000 -0.00005 0.00010 0.00005 3.12959 D52 -0.04342 0.00000 -0.00009 0.00016 0.00007 -0.04335 D53 -0.07878 0.00000 0.00005 -0.00010 -0.00005 -0.07883 D54 3.03144 0.00000 0.00001 -0.00004 -0.00003 3.03141 D55 -1.59271 0.00000 0.00003 0.00028 0.00031 -1.59240 D56 1.54613 0.00000 0.00023 0.00030 0.00053 1.54666 D57 -0.02194 0.00000 -0.00026 -0.00005 -0.00031 -0.02226 D58 3.11689 0.00000 -0.00007 -0.00003 -0.00009 3.11680 D59 -3.12069 0.00000 -0.00047 0.00009 -0.00039 -3.12108 D60 0.01815 0.00000 -0.00028 0.00011 -0.00017 0.01798 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006073 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-9.257970D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.281251 0.175647 -0.191988 2 8 0 2.080437 1.631054 -0.182803 3 8 0 1.791644 -0.589875 -1.345261 4 6 0 -0.674838 -2.098702 0.622685 5 6 0 -1.560412 -1.527281 -0.226172 6 6 0 -1.917307 -0.113245 -0.141862 7 6 0 -1.114758 0.731393 0.794094 8 6 0 -0.242125 0.030945 1.731450 9 6 0 -0.022275 -1.306517 1.644199 10 1 0 -0.450603 -3.159045 0.553499 11 1 0 -2.069377 -2.125472 -0.977529 12 1 0 0.263236 0.627319 2.486953 13 1 0 0.651003 -1.796597 2.342737 14 6 0 -2.961567 0.355962 -0.861560 15 1 0 -3.318855 1.376860 -0.776683 16 1 0 -3.494510 -0.289708 -1.553265 17 6 0 -1.104254 2.083799 0.762875 18 1 0 -0.511972 2.652421 1.472863 19 1 0 -1.654199 2.654576 0.022326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469225 0.000000 3 O 1.468257 2.523339 0.000000 4 C 3.817698 4.706530 3.497556 0.000000 5 C 4.202322 4.820036 3.656141 1.353264 0.000000 6 C 4.208783 4.361904 3.928315 2.463797 1.460814 7 C 3.579677 3.460200 3.843145 2.869206 2.518166 8 C 3.176158 3.408666 3.740025 2.439671 2.828115 9 C 3.297669 4.048290 3.569418 1.448062 2.431643 10 H 4.374808 5.467481 3.903024 1.086000 2.121843 11 H 4.983993 5.653674 4.171423 2.122768 1.086929 12 H 3.384246 3.381908 4.301564 3.433171 3.915232 13 H 3.601706 4.491149 4.044572 2.192647 3.400321 14 C 5.288476 5.244843 4.870482 3.668445 2.431780 15 H 5.757254 5.437799 5.505318 4.585694 3.439363 16 H 5.952231 6.053720 5.298754 3.994718 2.652074 17 C 4.001807 3.352841 4.469787 4.206823 3.771762 18 H 4.087571 3.241142 4.874521 4.829337 4.632046 19 H 4.656048 3.877780 4.926519 4.890115 4.190283 6 7 8 9 10 6 C 0.000000 7 C 1.494494 0.000000 8 C 2.517206 1.459710 0.000000 9 C 2.864446 2.463589 1.358216 0.000000 10 H 3.451324 3.954048 3.406915 2.192020 0.000000 11 H 2.184152 3.494513 3.915042 3.425605 2.456165 12 H 3.494834 2.185284 1.087122 2.128725 4.310958 13 H 3.950078 3.450643 2.123972 1.086940 2.504232 14 C 1.352257 2.508554 3.771565 4.205008 4.545614 15 H 2.141903 2.782448 4.191478 4.891689 5.529076 16 H 2.123857 3.495134 4.633593 4.828466 4.683686 17 C 2.511296 1.352807 2.428089 3.666286 5.287581 18 H 3.497315 2.124718 2.647985 3.992787 5.884058 19 H 2.785142 2.141321 3.434894 4.580819 5.960618 11 12 13 14 15 11 H 0.000000 12 H 5.002157 0.000000 13 H 4.304973 2.458969 0.000000 14 C 2.639501 4.656772 5.286936 0.000000 15 H 3.723958 4.903520 5.963337 1.084939 0.000000 16 H 2.394265 5.593295 5.885136 1.085990 1.846993 17 C 4.656010 2.638903 4.542506 3.012278 2.788271 18 H 5.590903 2.393818 4.680059 4.089470 3.816556 19 H 4.901116 3.722998 5.523694 2.788205 2.245451 16 17 18 19 16 H 0.000000 17 C 4.087953 0.000000 18 H 5.168085 1.085455 0.000000 19 H 3.812878 1.084729 1.846278 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 16 0 -2.311274 -0.134653 0.189455 2 8 0 -2.309032 1.334368 0.165094 3 8 0 -1.806790 -0.814237 1.389221 4 6 0 0.976122 -1.993047 -0.371094 5 6 0 1.712942 -1.297422 0.525860 6 6 0 1.880417 0.151116 0.438296 7 6 0 1.040363 0.868663 -0.568157 8 6 0 0.340146 0.046067 -1.549882 9 6 0 0.297529 -1.307900 -1.451357 10 1 0 0.892987 -3.073285 -0.296455 11 1 0 2.242809 -1.812786 1.322764 12 1 0 -0.185616 0.560080 -2.350633 13 1 0 -0.251306 -1.892439 -2.185205 14 6 0 2.797159 0.765782 1.219558 15 1 0 3.018241 1.824924 1.139349 16 1 0 3.361432 0.206034 1.959594 17 6 0 0.844809 2.207258 -0.564901 18 1 0 0.233634 2.682400 -1.325766 19 1 0 1.257831 2.855356 0.200618 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3418800 0.7416354 0.6464443 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.4696811248 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000093 -0.000268 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198040775 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0067 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 16 0.000046396 -0.000009531 -0.000018701 2 8 -0.000002269 0.000039563 -0.000010581 3 8 -0.000052706 -0.000011575 0.000035867 4 6 -0.000001458 0.000007058 0.000020320 5 6 0.000026075 0.000010508 -0.000011277 6 6 -0.000002529 -0.000004099 -0.000019526 7 6 -0.000033018 -0.000004187 0.000018816 8 6 -0.000016966 -0.000021587 -0.000000173 9 6 -0.000006184 -0.000001224 -0.000004135 10 1 0.000002280 0.000000655 -0.000003798 11 1 0.000001952 0.000000913 -0.000004914 12 1 0.000010107 -0.000008042 0.000001344 13 1 -0.000002680 -0.000000256 0.000003248 14 6 0.000002950 0.000001597 0.000004804 15 1 -0.000001046 -0.000000480 0.000000890 16 1 0.000000338 0.000003827 -0.000000632 17 6 0.000031111 -0.000003794 -0.000012195 18 1 -0.000004019 0.000000295 0.000000286 19 1 0.000001667 0.000000357 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052706 RMS 0.000015656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034435 RMS 0.000007857 Search for a local minimum. Step number 46 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -1.73D-07 DEPred=-9.26D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.47D-03 DXMaxT set to 9.41D-01 ITU= 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00127 0.00175 0.00251 0.00427 Eigenvalues --- 0.00894 0.01068 0.01242 0.01855 0.02030 Eigenvalues --- 0.02259 0.02438 0.02602 0.02686 0.02844 Eigenvalues --- 0.02857 0.02972 0.03519 0.05349 0.07995 Eigenvalues --- 0.10270 0.13624 0.14753 0.15626 0.15998 Eigenvalues --- 0.15999 0.16012 0.16051 0.17578 0.17956 Eigenvalues --- 0.19644 0.20244 0.27955 0.30633 0.32498 Eigenvalues --- 0.34594 0.34750 0.34847 0.34965 0.35006 Eigenvalues --- 0.35826 0.35948 0.35969 0.36197 0.46460 Eigenvalues --- 0.52430 0.53382 0.56421 0.57095 0.64206 Eigenvalues --- 1.02683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.67541691D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.33771 -1.42867 0.02678 0.10350 -0.03932 Iteration 1 RMS(Cart)= 0.00088104 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77643 0.00003 0.00000 0.00001 0.00001 2.77644 R2 2.77460 -0.00001 0.00008 -0.00002 0.00006 2.77467 R3 6.76461 0.00000 -0.00122 -0.00007 -0.00129 6.76332 R4 6.00207 0.00002 -0.00007 0.00046 0.00038 6.00245 R5 6.53883 0.00001 0.00016 0.00038 0.00054 6.53937 R6 6.90911 -0.00003 -0.00353 -0.00212 -0.00566 6.90345 R7 2.55730 0.00001 -0.00003 0.00001 -0.00002 2.55728 R8 2.73644 -0.00001 0.00002 -0.00001 0.00001 2.73645 R9 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R10 2.76054 0.00000 0.00001 -0.00001 0.00001 2.76055 R11 2.05400 0.00000 -0.00001 0.00001 0.00000 2.05399 R12 2.82418 0.00000 -0.00001 0.00000 -0.00001 2.82418 R13 2.55540 0.00000 -0.00001 0.00000 -0.00001 2.55539 R14 2.75845 0.00001 0.00002 0.00001 0.00002 2.75847 R15 2.55644 0.00000 0.00000 0.00000 0.00001 2.55644 R16 2.56666 -0.00001 -0.00003 0.00001 -0.00002 2.56664 R17 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R18 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R19 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R20 2.05222 0.00000 0.00001 0.00000 0.00001 2.05223 R21 2.05121 0.00000 0.00001 0.00000 0.00000 2.05122 R22 2.04984 0.00000 0.00001 0.00000 0.00001 2.04985 A1 2.06668 0.00000 -0.00006 0.00003 -0.00004 2.06664 A2 1.50350 0.00001 0.00007 0.00018 0.00024 1.50375 A3 1.55176 -0.00002 -0.00104 -0.00036 -0.00140 1.55036 A4 1.75889 -0.00003 -0.00057 -0.00040 -0.00096 1.75793 A5 1.77112 0.00002 0.00069 0.00048 0.00118 1.77230 A6 2.10180 0.00000 0.00003 0.00000 0.00003 2.10183 A7 2.10300 0.00000 0.00002 -0.00002 0.00000 2.10300 A8 2.07834 0.00000 -0.00006 0.00002 -0.00003 2.07831 A9 1.26640 0.00000 0.00051 0.00019 0.00070 1.26711 A10 1.56427 -0.00001 -0.00063 0.00003 -0.00060 1.56368 A11 1.93781 0.00000 -0.00060 -0.00017 -0.00077 1.93705 A12 2.13224 0.00000 0.00002 0.00002 0.00004 2.13228 A13 2.10325 0.00000 -0.00001 -0.00002 -0.00003 2.10322 A14 2.04679 0.00000 0.00002 0.00000 0.00002 2.04681 A15 2.03982 0.00000 -0.00004 -0.00001 -0.00005 2.03977 A16 2.08727 0.00001 -0.00003 0.00002 -0.00001 2.08726 A17 2.15544 -0.00001 0.00008 -0.00001 0.00007 2.15551 A18 1.82264 0.00000 -0.00032 -0.00029 -0.00061 1.82203 A19 1.71275 -0.00001 -0.00021 0.00006 -0.00015 1.71260 A20 2.05557 0.00000 0.00008 -0.00034 -0.00026 2.05531 A21 1.32228 0.00001 -0.00001 0.00019 0.00018 1.32246 A22 1.29365 -0.00002 -0.00027 0.00006 -0.00020 1.29345 A23 2.03979 -0.00001 0.00005 0.00001 0.00005 2.03985 A24 2.15882 0.00000 0.00013 0.00000 0.00013 2.15894 A25 2.08276 0.00000 -0.00018 -0.00001 -0.00019 2.08257 A26 1.44785 0.00001 -0.00019 -0.00005 -0.00024 1.44761 A27 1.59734 -0.00001 0.00061 0.00029 0.00090 1.59825 A28 2.12708 0.00001 -0.00002 0.00001 -0.00001 2.12707 A29 2.04984 0.00000 -0.00006 0.00001 -0.00005 2.04979 A30 2.10551 -0.00001 0.00008 -0.00002 0.00006 2.10557 A31 2.10724 0.00000 -0.00004 -0.00001 -0.00004 2.10719 A32 2.07812 0.00000 -0.00004 0.00003 -0.00001 2.07810 A33 2.09783 0.00000 0.00008 -0.00002 0.00006 2.09789 A34 2.14025 0.00000 0.00007 0.00000 0.00006 2.14031 A35 2.10792 0.00000 -0.00001 0.00000 -0.00001 2.10790 A36 2.03495 0.00000 -0.00005 0.00000 -0.00005 2.03490 A37 2.10929 0.00000 0.00000 0.00000 0.00000 2.10929 A38 2.13869 0.00000 0.00007 0.00000 0.00007 2.13875 A39 2.03481 0.00000 -0.00006 0.00000 -0.00006 2.03475 D1 -1.60802 0.00001 -0.00079 0.00005 -0.00075 -1.60876 D2 -0.37839 0.00000 -0.00085 0.00002 -0.00083 -0.37923 D3 -0.01207 0.00000 -0.00104 0.00004 -0.00100 -0.01307 D4 0.12344 -0.00001 0.00079 -0.00033 0.00046 0.12390 D5 -2.11022 -0.00001 0.00087 -0.00025 0.00062 -2.10960 D6 3.11086 -0.00001 0.00129 0.00003 0.00133 3.11219 D7 -1.06591 -0.00001 0.00130 -0.00002 0.00128 -1.06463 D8 1.04780 0.00000 0.00136 -0.00001 0.00135 1.04915 D9 -3.12897 -0.00001 0.00137 -0.00007 0.00130 -3.12767 D10 -1.09154 0.00000 0.00142 0.00003 0.00146 -1.09009 D11 1.07379 0.00000 0.00158 0.00000 0.00157 1.07536 D12 -3.12832 0.00000 0.00120 -0.00003 0.00118 -3.12715 D13 1.34306 -0.00001 0.00009 0.00012 0.00022 1.34328 D14 -0.02059 0.00000 0.00054 -0.00005 0.00049 -0.02009 D15 -3.11514 0.00000 -0.00034 0.00003 -0.00031 -3.11545 D16 -1.80855 0.00000 -0.00003 0.00018 0.00015 -1.80840 D17 3.11099 0.00000 0.00042 0.00001 0.00043 3.11141 D18 0.01643 0.00000 -0.00046 0.00009 -0.00037 0.01606 D19 -0.05027 0.00000 -0.00016 0.00004 -0.00012 -0.05039 D20 3.09383 0.00000 -0.00031 0.00003 -0.00028 3.09355 D21 3.10120 0.00000 -0.00004 -0.00001 -0.00006 3.10114 D22 -0.03788 0.00000 -0.00019 -0.00002 -0.00021 -0.03810 D23 -1.05158 0.00000 -0.00068 -0.00026 -0.00094 -1.05252 D24 2.12737 0.00000 -0.00099 -0.00025 -0.00125 2.12612 D25 0.15290 0.00000 -0.00049 -0.00001 -0.00051 0.15239 D26 -2.95134 0.00000 -0.00081 0.00000 -0.00081 -2.95215 D27 -3.03428 0.00000 0.00036 -0.00009 0.00027 -3.03402 D28 0.14467 0.00000 0.00004 -0.00008 -0.00004 0.14463 D29 0.93843 0.00001 0.00037 0.00017 0.00053 0.93896 D30 1.31346 0.00001 0.00012 0.00015 0.00028 1.31374 D31 -0.21255 0.00000 0.00008 0.00008 0.00016 -0.21239 D32 2.86373 -0.00001 -0.00010 0.00001 -0.00009 2.86364 D33 -2.24211 0.00001 0.00069 0.00016 0.00085 -2.24127 D34 -1.86709 0.00001 0.00045 0.00015 0.00060 -1.86649 D35 2.89009 0.00000 0.00041 0.00007 0.00047 2.89057 D36 -0.31681 -0.00001 0.00022 0.00000 0.00022 -0.31659 D37 3.05436 0.00000 0.00048 -0.00006 0.00042 3.05477 D38 -0.07458 0.00000 0.00031 0.00006 0.00036 -0.07421 D39 -0.04728 0.00000 0.00014 -0.00005 0.00010 -0.04718 D40 3.10698 0.00000 -0.00002 0.00006 0.00004 3.10702 D41 -1.83922 -0.00001 0.00020 0.00021 0.00041 -1.83881 D42 1.26091 -0.00001 0.00012 0.00026 0.00038 1.26128 D43 0.15446 0.00000 0.00028 -0.00009 0.00020 0.15466 D44 -3.02860 0.00000 0.00020 -0.00004 0.00016 -3.02843 D45 -2.92480 0.00001 0.00045 -0.00002 0.00042 -2.92438 D46 0.17533 0.00001 0.00037 0.00002 0.00039 0.17572 D47 -1.17366 0.00000 -0.00043 -0.00023 -0.00066 -1.17432 D48 1.93658 0.00000 -0.00038 -0.00016 -0.00054 1.93604 D49 -1.17929 0.00000 0.00002 -0.00028 -0.00026 -1.17955 D50 1.93095 0.00000 0.00008 -0.00022 -0.00014 1.93082 D51 3.12959 0.00000 0.00009 0.00009 0.00018 3.12977 D52 -0.04335 0.00000 0.00015 0.00016 0.00030 -0.04305 D53 -0.07883 0.00000 -0.00009 0.00002 -0.00007 -0.07890 D54 3.03141 0.00000 -0.00003 0.00009 0.00006 3.03146 D55 -1.59240 0.00000 0.00043 0.00030 0.00072 -1.59167 D56 1.54666 0.00000 0.00058 0.00031 0.00088 1.54754 D57 -0.02226 0.00000 -0.00025 0.00003 -0.00022 -0.02248 D58 3.11680 0.00000 -0.00010 0.00004 -0.00006 3.11674 D59 -3.12108 0.00000 -0.00017 -0.00002 -0.00018 -3.12126 D60 0.01798 0.00000 -0.00002 -0.00001 -0.00003 0.01795 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.007127 0.001800 NO RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-1.006600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.280071 0.175389 -0.193142 2 8 0 2.080645 1.630985 -0.182769 3 8 0 1.787872 -0.588952 -1.346138 4 6 0 -0.674533 -2.098683 0.622956 5 6 0 -1.560227 -1.527383 -0.225845 6 6 0 -1.917089 -0.113322 -0.141771 7 6 0 -1.114770 0.731299 0.794392 8 6 0 -0.242305 0.030902 1.731960 9 6 0 -0.022194 -1.306502 1.644624 10 1 0 -0.450054 -3.158969 0.553664 11 1 0 -2.068775 -2.125576 -0.977479 12 1 0 0.262705 0.627333 2.487649 13 1 0 0.650981 -1.796588 2.343256 14 6 0 -2.960872 0.355925 -0.862126 15 1 0 -3.317968 1.376937 -0.777816 16 1 0 -3.493624 -0.289833 -1.553903 17 6 0 -1.103960 2.083706 0.763169 18 1 0 -0.511685 2.652198 1.473269 19 1 0 -1.653704 2.654667 0.022609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469230 0.000000 3 O 1.468291 2.523343 0.000000 4 C 3.816688 4.706445 3.495720 0.000000 5 C 4.200999 4.820072 3.653146 1.353255 0.000000 6 C 4.207392 4.361899 3.924725 2.463821 1.460818 7 C 3.578995 3.460485 3.840607 2.869147 2.518126 8 C 3.176362 3.409186 3.739054 2.439640 2.828103 9 C 3.297546 4.048472 3.568736 1.448069 2.431664 10 H 4.373700 5.467214 3.901609 1.086001 2.121836 11 H 4.982177 5.653406 4.167835 2.122740 1.086927 12 H 3.385359 3.382803 4.301559 3.433171 3.915218 13 H 3.602214 4.491436 4.045063 2.192643 3.400322 14 C 5.286550 5.244444 4.865967 3.668503 2.431771 15 H 5.755310 5.437246 5.500665 4.585831 3.439390 16 H 5.950097 6.053265 5.294038 3.994737 2.652036 17 C 4.000983 3.352829 4.467098 4.206715 3.771776 18 H 4.087225 3.241221 4.872584 4.829123 4.631990 19 H 4.654885 3.877560 4.923310 4.890147 4.190467 6 7 8 9 10 6 C 0.000000 7 C 1.494491 0.000000 8 C 2.517255 1.459721 0.000000 9 C 2.864527 2.463585 1.358207 0.000000 10 H 3.451346 3.953983 3.406878 2.192007 0.000000 11 H 2.184166 3.494480 3.915029 3.425610 2.456126 12 H 3.494843 2.185261 1.087121 2.128750 4.310964 13 H 3.950156 3.450662 2.123997 1.086938 2.504197 14 C 1.352252 2.508595 3.771674 4.205150 4.545673 15 H 2.141935 2.782583 4.191717 4.891952 5.529214 16 H 2.123848 3.495160 4.633663 4.828563 4.683705 17 C 2.511380 1.352810 2.427964 3.666155 5.287450 18 H 3.497374 2.124721 2.647769 3.992527 5.883803 19 H 2.785347 2.141365 3.434832 4.580789 5.960634 11 12 13 14 15 11 H 0.000000 12 H 5.002142 0.000000 13 H 4.304949 2.459065 0.000000 14 C 2.639506 4.656834 5.287085 0.000000 15 H 3.723969 4.903712 5.963632 1.084938 0.000000 16 H 2.394246 5.593330 5.885228 1.085994 1.846967 17 C 4.656048 2.638679 4.542375 3.012463 2.788546 18 H 5.590870 2.393475 4.679783 4.089678 3.816924 19 H 4.901346 3.722785 5.523645 2.788487 2.245674 16 17 18 19 16 H 0.000000 17 C 4.088154 0.000000 18 H 5.168296 1.085457 0.000000 19 H 3.813237 1.084732 1.846248 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 16 0 -2.310510 -0.135587 0.190207 2 8 0 -2.310107 1.333414 0.164272 3 8 0 -1.803525 -0.813232 1.390057 4 6 0 0.976230 -1.992851 -0.371057 5 6 0 1.712814 -1.296887 0.525814 6 6 0 1.879727 0.151718 0.438222 7 6 0 1.039796 0.868776 -0.568677 8 6 0 0.340184 0.045805 -1.550537 9 6 0 0.297770 -1.308135 -1.451687 10 1 0 0.893217 -3.073078 -0.296130 11 1 0 2.242327 -1.811959 1.323140 12 1 0 -0.185302 0.559573 -2.351623 13 1 0 -0.250645 -1.893010 -2.185580 14 6 0 2.795616 0.766849 1.220109 15 1 0 3.016082 1.826147 1.140271 16 1 0 3.359807 0.207338 1.960392 17 6 0 0.843455 2.207259 -0.565729 18 1 0 0.232245 2.681903 -1.326881 19 1 0 1.255915 2.855813 0.199711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3416168 0.7419670 0.6468420 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.5217359636 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.20D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 -0.000056 -0.000188 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198040998 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0067 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 16 0.000028172 -0.000024199 -0.000048954 2 8 -0.000001459 0.000039399 -0.000007444 3 8 -0.000033974 0.000004127 0.000063183 4 6 -0.000006215 -0.000000775 0.000042587 5 6 0.000056639 0.000020218 -0.000040613 6 6 -0.000000713 -0.000008090 -0.000017754 7 6 -0.000011874 0.000008789 0.000023320 8 6 -0.000019626 -0.000022963 -0.000006326 9 6 -0.000019412 -0.000013027 -0.000005777 10 1 -0.000000798 -0.000000238 -0.000004229 11 1 -0.000012041 0.000000411 0.000004139 12 1 0.000018077 -0.000011433 -0.000000957 13 1 -0.000000218 0.000003086 0.000004297 14 6 -0.000006586 0.000003958 0.000005895 15 1 0.000000352 0.000000656 0.000007629 16 1 0.000004847 0.000004475 -0.000000773 17 6 0.000007456 0.000003122 -0.000015024 18 1 -0.000004922 -0.000003066 0.000001066 19 1 0.000002295 -0.000004451 -0.000004265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063183 RMS 0.000019456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037561 RMS 0.000009696 Search for a local minimum. Step number 47 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -2.23D-07 DEPred=-1.01D-07 R= 2.21D+00 Trust test= 2.21D+00 RLast= 8.16D-03 DXMaxT set to 9.41D-01 ITU= 0 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 -1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00102 0.00161 0.00213 0.00448 Eigenvalues --- 0.00724 0.01052 0.01231 0.01628 0.01859 Eigenvalues --- 0.02171 0.02395 0.02540 0.02657 0.02838 Eigenvalues --- 0.02850 0.02967 0.03439 0.05053 0.07769 Eigenvalues --- 0.10323 0.13648 0.14961 0.15705 0.15996 Eigenvalues --- 0.15999 0.16010 0.16021 0.17837 0.18267 Eigenvalues --- 0.19656 0.20448 0.28310 0.30577 0.32495 Eigenvalues --- 0.34545 0.34751 0.34848 0.34965 0.35007 Eigenvalues --- 0.35834 0.35948 0.35969 0.36206 0.46992 Eigenvalues --- 0.52536 0.53292 0.56423 0.57095 0.65803 Eigenvalues --- 1.03806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-3.46705389D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.40435 -5.71081 2.27983 0.08430 -0.05766 Iteration 1 RMS(Cart)= 0.00189974 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77644 0.00003 0.00007 -0.00001 0.00007 2.77651 R2 2.77467 -0.00004 0.00008 -0.00002 0.00006 2.77473 R3 6.76332 0.00000 -0.00225 -0.00145 -0.00371 6.75961 R4 6.00245 0.00002 0.00098 -0.00031 0.00067 6.00313 R5 6.53937 0.00001 0.00062 -0.00142 -0.00080 6.53857 R6 6.90345 -0.00003 -0.01253 -0.00267 -0.01520 6.88825 R7 2.55728 0.00001 0.00000 0.00001 0.00001 2.55729 R8 2.73645 -0.00002 -0.00002 -0.00003 -0.00005 2.73640 R9 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R10 2.76055 0.00000 -0.00002 -0.00001 -0.00003 2.76052 R11 2.05399 0.00000 0.00001 -0.00001 0.00000 2.05399 R12 2.82418 0.00000 0.00000 -0.00001 -0.00002 2.82416 R13 2.55539 0.00000 -0.00001 0.00000 -0.00002 2.55537 R14 2.75847 0.00001 0.00002 -0.00001 0.00002 2.75849 R15 2.55644 0.00000 0.00001 0.00000 0.00001 2.55645 R16 2.56664 -0.00001 0.00000 0.00001 0.00000 2.56664 R17 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R18 2.05402 0.00000 0.00000 0.00000 0.00000 2.05401 R19 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R20 2.05223 0.00000 0.00001 0.00000 0.00000 2.05224 R21 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R22 2.04985 0.00000 0.00001 0.00000 0.00001 2.04985 A1 2.06664 0.00000 0.00001 -0.00005 -0.00004 2.06661 A2 1.50375 0.00001 0.00095 0.00008 0.00102 1.50477 A3 1.55036 -0.00002 -0.00202 -0.00041 -0.00243 1.54792 A4 1.75793 -0.00002 -0.00191 -0.00042 -0.00234 1.75559 A5 1.77230 0.00003 0.00244 0.00055 0.00299 1.77528 A6 2.10183 0.00000 0.00002 0.00001 0.00003 2.10186 A7 2.10300 0.00000 -0.00003 -0.00002 -0.00004 2.10296 A8 2.07831 0.00000 0.00001 0.00001 0.00001 2.07833 A9 1.26711 0.00001 0.00108 0.00032 0.00140 1.26851 A10 1.56368 -0.00001 -0.00016 -0.00013 -0.00030 1.56338 A11 1.93705 0.00001 -0.00159 -0.00005 -0.00163 1.93542 A12 2.13228 0.00000 0.00010 -0.00005 0.00006 2.13234 A13 2.10322 0.00000 -0.00010 0.00004 -0.00006 2.10316 A14 2.04681 0.00000 0.00002 0.00001 0.00003 2.04684 A15 2.03977 0.00000 -0.00011 0.00002 -0.00008 2.03969 A16 2.08726 0.00002 0.00004 0.00001 0.00005 2.08731 A17 2.15551 -0.00002 0.00008 -0.00004 0.00004 2.15556 A18 1.82203 0.00000 -0.00148 -0.00007 -0.00155 1.82048 A19 1.71260 0.00000 -0.00005 -0.00031 -0.00036 1.71224 A20 2.05531 0.00000 -0.00155 -0.00007 -0.00163 2.05368 A21 1.32246 0.00001 0.00103 0.00045 0.00147 1.32393 A22 1.29345 -0.00001 -0.00016 -0.00040 -0.00055 1.29290 A23 2.03985 -0.00001 0.00008 -0.00003 0.00005 2.03990 A24 2.15894 -0.00001 0.00017 -0.00006 0.00011 2.15905 A25 2.08257 0.00002 -0.00028 0.00008 -0.00020 2.08237 A26 1.44761 0.00002 -0.00036 0.00019 -0.00017 1.44744 A27 1.59825 -0.00001 0.00145 0.00038 0.00183 1.60008 A28 2.12707 0.00001 0.00003 -0.00003 0.00001 2.12708 A29 2.04979 0.00000 -0.00007 0.00006 -0.00001 2.04978 A30 2.10557 -0.00001 0.00003 -0.00003 0.00000 2.10557 A31 2.10719 0.00000 -0.00008 0.00002 -0.00006 2.10714 A32 2.07810 0.00001 0.00004 0.00000 0.00004 2.07814 A33 2.09789 0.00000 0.00004 -0.00002 0.00002 2.09791 A34 2.14031 -0.00001 0.00008 -0.00005 0.00003 2.14035 A35 2.10790 0.00000 0.00001 0.00000 0.00001 2.10791 A36 2.03490 0.00000 -0.00009 0.00005 -0.00004 2.03486 A37 2.10929 0.00000 0.00001 0.00000 0.00001 2.10929 A38 2.13875 -0.00001 0.00010 -0.00004 0.00006 2.13881 A39 2.03475 0.00000 -0.00010 0.00004 -0.00006 2.03469 D1 -1.60876 0.00001 -0.00033 0.00023 -0.00009 -1.60886 D2 -0.37923 0.00000 -0.00038 -0.00004 -0.00042 -0.37965 D3 -0.01307 0.00001 -0.00027 0.00007 -0.00020 -0.01327 D4 0.12390 -0.00001 -0.00117 -0.00027 -0.00144 0.12247 D5 -2.10960 0.00001 -0.00076 -0.00004 -0.00081 -2.11041 D6 3.11219 0.00000 0.00068 -0.00012 0.00056 3.11275 D7 -1.06463 -0.00001 0.00054 -0.00021 0.00033 -1.06429 D8 1.04915 0.00000 0.00056 -0.00008 0.00048 1.04963 D9 -3.12767 -0.00001 0.00041 -0.00016 0.00025 -3.12742 D10 -1.09009 0.00000 0.00079 0.00003 0.00082 -1.08926 D11 1.07536 0.00000 0.00073 -0.00004 0.00069 1.07605 D12 -3.12715 0.00000 0.00035 -0.00010 0.00025 -3.12689 D13 1.34328 -0.00001 0.00075 -0.00001 0.00073 1.34401 D14 -0.02009 -0.00001 0.00024 -0.00010 0.00014 -0.01995 D15 -3.11545 0.00000 -0.00052 0.00010 -0.00043 -3.11588 D16 -1.80840 -0.00001 0.00104 -0.00008 0.00096 -1.80744 D17 3.11141 0.00000 0.00053 -0.00017 0.00037 3.11178 D18 0.01606 0.00001 -0.00023 0.00003 -0.00020 0.01585 D19 -0.05039 0.00000 -0.00002 -0.00002 -0.00004 -0.05043 D20 3.09355 0.00000 -0.00007 0.00001 -0.00006 3.09349 D21 3.10114 0.00000 -0.00030 0.00004 -0.00026 3.10089 D22 -0.03810 0.00000 -0.00036 0.00008 -0.00028 -0.03838 D23 -1.05252 0.00000 -0.00157 -0.00005 -0.00162 -1.05414 D24 2.12612 0.00001 -0.00197 0.00004 -0.00193 2.12419 D25 0.15239 0.00001 -0.00040 0.00026 -0.00014 0.15225 D26 -2.95215 0.00001 -0.00080 0.00035 -0.00045 -2.95260 D27 -3.03402 0.00000 0.00034 0.00007 0.00041 -3.03361 D28 0.14463 0.00000 -0.00006 0.00016 0.00010 0.14472 D29 0.93896 0.00001 0.00091 0.00009 0.00101 0.93997 D30 1.31374 0.00001 0.00088 0.00021 0.00108 1.31482 D31 -0.21239 0.00000 0.00032 -0.00029 0.00003 -0.21235 D32 2.86364 -0.00001 -0.00026 -0.00039 -0.00065 2.86299 D33 -2.24127 0.00000 0.00133 0.00000 0.00133 -2.23993 D34 -1.86649 0.00001 0.00129 0.00011 0.00140 -1.86509 D35 2.89057 0.00000 0.00074 -0.00038 0.00036 2.89093 D36 -0.31659 -0.00001 0.00016 -0.00048 -0.00033 -0.31691 D37 3.05477 -0.00001 0.00045 -0.00006 0.00039 3.05517 D38 -0.07421 0.00000 0.00057 -0.00032 0.00025 -0.07396 D39 -0.04718 0.00000 0.00002 0.00004 0.00006 -0.04712 D40 3.10702 0.00000 0.00015 -0.00023 -0.00008 3.10693 D41 -1.83881 -0.00001 0.00119 0.00007 0.00126 -1.83755 D42 1.26128 -0.00001 0.00092 0.00019 0.00111 1.26239 D43 0.15466 0.00000 -0.00010 0.00018 0.00008 0.15473 D44 -3.02843 0.00000 -0.00038 0.00030 -0.00008 -3.02851 D45 -2.92438 0.00000 0.00044 0.00028 0.00072 -2.92366 D46 0.17572 0.00000 0.00016 0.00040 0.00056 0.17628 D47 -1.17432 -0.00001 -0.00137 -0.00045 -0.00181 -1.17614 D48 1.93604 -0.00001 -0.00100 -0.00051 -0.00151 1.93454 D49 -1.17955 0.00000 -0.00147 -0.00042 -0.00189 -1.18144 D50 1.93082 0.00000 -0.00110 -0.00048 -0.00158 1.92924 D51 3.12977 0.00000 0.00050 -0.00009 0.00041 3.13018 D52 -0.04305 0.00000 0.00087 -0.00015 0.00072 -0.04233 D53 -0.07890 0.00000 -0.00009 -0.00020 -0.00029 -0.07919 D54 3.03146 0.00000 0.00028 -0.00026 0.00002 3.03149 D55 -1.59167 0.00001 0.00171 0.00042 0.00214 -1.58954 D56 1.54754 0.00000 0.00177 0.00039 0.00216 1.54970 D57 -0.02248 0.00000 -0.00005 -0.00002 -0.00007 -0.02255 D58 3.11674 0.00000 0.00001 -0.00006 -0.00005 3.11669 D59 -3.12126 0.00000 0.00024 -0.00015 0.00009 -3.12117 D60 0.01795 0.00000 0.00029 -0.00018 0.00011 0.01806 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.014291 0.001800 NO RMS Displacement 0.001900 0.001200 NO Predicted change in Energy=-2.536177D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.277185 0.175395 -0.195558 2 8 0 2.079122 1.631213 -0.185461 3 8 0 1.780310 -0.589220 -1.346407 4 6 0 -0.673768 -2.098605 0.623440 5 6 0 -1.559016 -1.527263 -0.225806 6 6 0 -1.916178 -0.113293 -0.141749 7 6 0 -1.114661 0.731185 0.795217 8 6 0 -0.242769 0.030721 1.733283 9 6 0 -0.022303 -1.306615 1.645774 10 1 0 -0.448873 -3.158779 0.553831 11 1 0 -2.066583 -2.125340 -0.978195 12 1 0 0.261640 0.627091 2.489424 13 1 0 0.650464 -1.796747 2.344763 14 6 0 -2.959236 0.356047 -0.863073 15 1 0 -3.316335 1.377088 -0.779129 16 1 0 -3.491330 -0.289623 -1.555442 17 6 0 -1.103311 2.083591 0.763969 18 1 0 -0.511333 2.651883 1.474481 19 1 0 -1.652508 2.654805 0.023194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469265 0.000000 3 O 1.468323 2.523372 0.000000 4 C 3.814441 4.705770 3.490135 0.000000 5 C 4.197190 4.818055 3.645103 1.353260 0.000000 6 C 4.203633 4.359774 3.916852 2.463850 1.460802 7 C 3.577032 3.460062 3.835476 2.869077 2.518040 8 C 3.176717 3.410914 3.736532 2.439578 2.828047 9 C 3.297651 4.049721 3.566121 1.448041 2.431663 10 H 4.371464 5.466383 3.896511 1.085999 2.121815 11 H 4.977371 5.650398 4.158585 2.122707 1.086927 12 H 3.387563 3.386224 4.301090 3.433118 3.915163 13 H 3.603998 4.493775 4.044677 2.192638 3.400331 14 C 5.281886 5.241208 4.856998 3.668569 2.431786 15 H 5.750834 5.433966 5.492173 4.585934 3.439417 16 H 5.944854 6.049495 5.284282 3.994821 2.652079 17 C 3.998708 3.351708 4.462385 4.206545 3.771683 18 H 4.086301 3.241547 4.869680 4.828850 4.631833 19 H 4.651647 3.875092 4.917697 4.890105 4.190517 6 7 8 9 10 6 C 0.000000 7 C 1.494482 0.000000 8 C 2.517296 1.459730 0.000000 9 C 2.864615 2.463599 1.358209 0.000000 10 H 3.451348 3.953905 3.406832 2.191989 0.000000 11 H 2.184170 3.494407 3.914973 3.425581 2.456031 12 H 3.494872 2.185264 1.087122 2.128752 4.310935 13 H 3.950242 3.450681 2.124009 1.086937 2.504219 14 C 1.352242 2.508608 3.771749 4.205274 4.545717 15 H 2.141945 2.782647 4.191864 4.892143 5.529305 16 H 2.123846 3.495168 4.633732 4.828685 4.683763 17 C 2.511449 1.352815 2.427834 3.666013 5.287239 18 H 3.497425 2.124732 2.647564 3.992267 5.883476 19 H 2.785514 2.141404 3.434761 4.580740 5.960543 11 12 13 14 15 11 H 0.000000 12 H 5.002088 0.000000 13 H 4.304924 2.459085 0.000000 14 C 2.639576 4.656903 5.287217 0.000000 15 H 3.724045 4.903860 5.963843 1.084938 0.000000 16 H 2.394363 5.593397 5.885361 1.085996 1.846946 17 C 4.655978 2.638500 4.542209 3.012662 2.788867 18 H 5.590732 2.393195 4.679474 4.089896 3.817316 19 H 4.901431 3.722617 5.523557 2.788780 2.246020 16 17 18 19 16 H 0.000000 17 C 4.088331 0.000000 18 H 5.168488 1.085459 0.000000 19 H 3.813530 1.084735 1.846219 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 16 0 -2.308756 -0.136455 0.191291 2 8 0 -2.310556 1.332567 0.164630 3 8 0 -1.797155 -0.812734 1.389992 4 6 0 0.975883 -1.992687 -0.370409 5 6 0 1.711170 -1.295779 0.526801 6 6 0 1.877623 0.152816 0.438441 7 6 0 1.038647 0.868748 -0.570041 8 6 0 0.340577 0.044794 -1.552187 9 6 0 0.298498 -1.309089 -1.452382 10 1 0 0.892987 -3.072859 -0.294576 11 1 0 2.239547 -1.810079 1.325377 12 1 0 -0.184175 0.557793 -2.354247 13 1 0 -0.248802 -1.894713 -2.186507 14 6 0 2.791994 0.768939 1.221305 15 1 0 3.011880 1.828344 1.141289 16 1 0 3.355437 0.210200 1.962744 17 6 0 0.841022 2.207048 -0.568020 18 1 0 0.230264 2.680722 -1.330140 19 1 0 1.252162 2.856477 0.197392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3408683 0.7429713 0.6478152 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.6636637229 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.20D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 -0.000054 -0.000278 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198041540 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0067 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 16 0.000007103 -0.000013586 -0.000065165 2 8 0.000002372 0.000014352 -0.000002109 3 8 -0.000011266 0.000015822 0.000072184 4 6 -0.000011406 -0.000008921 0.000049831 5 6 0.000071362 0.000013934 -0.000062842 6 6 0.000003983 -0.000003145 -0.000006059 7 6 0.000033177 0.000024894 0.000014169 8 6 -0.000012944 -0.000024291 -0.000013184 9 6 -0.000032356 -0.000015962 -0.000001833 10 1 -0.000004037 -0.000002071 -0.000000011 11 1 -0.000025105 0.000001975 0.000012674 12 1 0.000018102 -0.000011969 0.000000073 13 1 0.000003083 0.000003873 0.000002634 14 6 -0.000015917 0.000006397 0.000002164 15 1 0.000000206 0.000001735 0.000015026 16 1 0.000007898 0.000003526 0.000000290 17 6 -0.000036003 0.000008604 -0.000009019 18 1 -0.000007314 -0.000005772 0.000004183 19 1 0.000009064 -0.000009395 -0.000013005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072184 RMS 0.000023037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000052788 RMS 0.000012014 Search for a local minimum. Step number 48 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -5.43D-07 DEPred=-2.54D-08 R= 2.14D+01 Trust test= 2.14D+01 RLast= 1.81D-02 DXMaxT set to 9.41D-01 ITU= 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 -1 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00068 0.00159 0.00194 0.00429 Eigenvalues --- 0.00584 0.01041 0.01222 0.01385 0.01842 Eigenvalues --- 0.02132 0.02389 0.02521 0.02655 0.02830 Eigenvalues --- 0.02849 0.02967 0.03333 0.05072 0.07591 Eigenvalues --- 0.10400 0.13606 0.14933 0.15703 0.15994 Eigenvalues --- 0.15999 0.16005 0.16031 0.17834 0.18867 Eigenvalues --- 0.19660 0.20880 0.28203 0.30514 0.32511 Eigenvalues --- 0.34513 0.34746 0.34853 0.34964 0.35007 Eigenvalues --- 0.35839 0.35948 0.35969 0.36193 0.47257 Eigenvalues --- 0.52531 0.53162 0.56423 0.57145 0.67186 Eigenvalues --- 1.02732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-5.37129341D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.87409 -6.64469 3.04663 1.21946 -0.49549 Iteration 1 RMS(Cart)= 0.00277259 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77651 0.00001 0.00006 0.00000 0.00007 2.77658 R2 2.77473 -0.00005 -0.00011 0.00008 -0.00002 2.77471 R3 6.75961 0.00000 -0.00527 -0.00092 -0.00620 6.75342 R4 6.00313 0.00002 0.00133 -0.00002 0.00131 6.00443 R5 6.53857 0.00001 -0.00241 0.00144 -0.00096 6.53761 R6 6.88825 -0.00002 -0.02208 -0.00145 -0.02353 6.86472 R7 2.55729 0.00001 0.00009 -0.00002 0.00007 2.55736 R8 2.73640 -0.00002 -0.00016 0.00000 -0.00016 2.73624 R9 2.05224 0.00000 -0.00001 0.00001 0.00000 2.05224 R10 2.76052 0.00000 -0.00008 0.00002 -0.00006 2.76046 R11 2.05399 0.00000 0.00001 -0.00001 0.00000 2.05400 R12 2.82416 -0.00001 -0.00002 -0.00002 -0.00004 2.82412 R13 2.55537 0.00000 -0.00001 0.00001 0.00000 2.55537 R14 2.75849 0.00001 0.00000 -0.00001 -0.00001 2.75848 R15 2.55645 -0.00001 0.00002 -0.00002 0.00000 2.55645 R16 2.56664 0.00000 0.00007 -0.00002 0.00005 2.56669 R17 2.05436 0.00000 0.00001 0.00001 0.00002 2.05438 R18 2.05401 0.00000 0.00000 0.00000 0.00000 2.05402 R19 2.05024 0.00000 0.00000 0.00001 0.00000 2.05024 R20 2.05224 -0.00001 -0.00002 0.00001 -0.00001 2.05222 R21 2.05122 0.00000 -0.00001 0.00001 -0.00001 2.05121 R22 2.04985 0.00000 -0.00001 0.00000 -0.00001 2.04984 A1 2.06661 0.00000 0.00003 0.00005 0.00008 2.06669 A2 1.50477 0.00001 0.00163 0.00047 0.00210 1.50686 A3 1.54792 -0.00001 -0.00295 -0.00103 -0.00398 1.54394 A4 1.75559 -0.00002 -0.00349 -0.00066 -0.00415 1.75144 A5 1.77528 0.00002 0.00450 0.00067 0.00516 1.78044 A6 2.10186 0.00000 -0.00001 -0.00001 -0.00002 2.10183 A7 2.10296 0.00000 -0.00014 0.00007 -0.00007 2.10290 A8 2.07833 0.00000 0.00015 -0.00006 0.00009 2.07842 A9 1.26851 0.00001 0.00204 0.00080 0.00285 1.27135 A10 1.56338 -0.00001 0.00028 -0.00079 -0.00051 1.56286 A11 1.93542 0.00002 -0.00159 -0.00004 -0.00163 1.93378 A12 2.13234 0.00000 -0.00001 -0.00002 -0.00003 2.13231 A13 2.10316 0.00000 -0.00004 0.00003 -0.00001 2.10315 A14 2.04684 0.00000 0.00001 -0.00001 0.00000 2.04684 A15 2.03969 0.00001 -0.00002 0.00002 -0.00001 2.03968 A16 2.08731 0.00002 0.00016 -0.00004 0.00012 2.08744 A17 2.15556 -0.00003 -0.00015 0.00002 -0.00013 2.15543 A18 1.82048 0.00000 -0.00214 0.00011 -0.00204 1.81845 A19 1.71224 0.00001 -0.00046 -0.00014 -0.00059 1.71165 A20 2.05368 0.00000 -0.00284 0.00049 -0.00236 2.05132 A21 1.32393 0.00001 0.00281 -0.00005 0.00276 1.32669 A22 1.29290 0.00001 -0.00075 -0.00015 -0.00089 1.29201 A23 2.03990 -0.00001 -0.00003 -0.00001 -0.00004 2.03986 A24 2.15905 -0.00003 -0.00014 -0.00001 -0.00015 2.15891 A25 2.08237 0.00005 0.00012 0.00004 0.00016 2.08252 A26 1.44744 0.00002 0.00030 0.00050 0.00080 1.44824 A27 1.60008 -0.00001 0.00248 -0.00022 0.00227 1.60234 A28 2.12708 0.00001 0.00001 0.00000 0.00001 2.12709 A29 2.04978 0.00000 0.00017 -0.00005 0.00013 2.04991 A30 2.10557 -0.00001 -0.00018 0.00005 -0.00014 2.10543 A31 2.10714 0.00000 0.00001 0.00002 0.00003 2.10716 A32 2.07814 0.00000 0.00015 -0.00006 0.00009 2.07823 A33 2.09791 -0.00001 -0.00015 0.00004 -0.00011 2.09779 A34 2.14035 -0.00001 -0.00014 0.00002 -0.00012 2.14023 A35 2.10791 0.00000 0.00004 0.00000 0.00004 2.10795 A36 2.03486 0.00001 0.00010 -0.00003 0.00007 2.03494 A37 2.10929 0.00000 0.00001 0.00002 0.00003 2.10932 A38 2.13881 -0.00001 -0.00009 0.00000 -0.00009 2.13872 A39 2.03469 0.00001 0.00009 -0.00002 0.00006 2.03476 D1 -1.60886 0.00001 0.00119 -0.00109 0.00011 -1.60875 D2 -0.37965 0.00000 0.00048 -0.00074 -0.00026 -0.37991 D3 -0.01327 0.00001 0.00118 -0.00090 0.00028 -0.01299 D4 0.12247 -0.00001 -0.00369 0.00082 -0.00288 0.11959 D5 -2.11041 0.00002 -0.00253 0.00084 -0.00169 -2.11210 D6 3.11275 0.00000 -0.00096 0.00124 0.00028 3.11303 D7 -1.06429 -0.00001 -0.00147 0.00130 -0.00017 -1.06446 D8 1.04963 -0.00001 -0.00119 0.00113 -0.00006 1.04957 D9 -3.12742 -0.00002 -0.00170 0.00118 -0.00051 -3.12793 D10 -1.08926 -0.00001 -0.00057 0.00126 0.00069 -1.08858 D11 1.07605 -0.00001 -0.00114 0.00136 0.00023 1.07628 D12 -3.12689 -0.00001 -0.00133 0.00100 -0.00033 -3.12722 D13 1.34401 -0.00002 0.00089 -0.00053 0.00036 1.34437 D14 -0.01995 -0.00002 -0.00091 -0.00010 -0.00102 -0.02097 D15 -3.11588 0.00001 0.00011 -0.00016 -0.00005 -3.11593 D16 -1.80744 -0.00001 0.00138 -0.00052 0.00085 -1.80659 D17 3.11178 -0.00001 -0.00043 -0.00010 -0.00053 3.11125 D18 0.01585 0.00002 0.00060 -0.00016 0.00044 0.01629 D19 -0.05043 0.00000 0.00027 -0.00002 0.00024 -0.05019 D20 3.09349 0.00001 0.00050 0.00012 0.00063 3.09412 D21 3.10089 0.00000 -0.00021 -0.00003 -0.00024 3.10064 D22 -0.03838 0.00000 0.00002 0.00012 0.00015 -0.03823 D23 -1.05414 0.00001 -0.00171 -0.00030 -0.00201 -1.05615 D24 2.12419 0.00001 -0.00147 -0.00017 -0.00163 2.12256 D25 0.15225 0.00002 0.00095 0.00014 0.00109 0.15334 D26 -2.95260 0.00002 0.00119 0.00027 0.00146 -2.95114 D27 -3.03361 -0.00001 -0.00004 0.00019 0.00015 -3.03345 D28 0.14472 0.00000 0.00020 0.00033 0.00053 0.14525 D29 0.93997 0.00000 0.00120 0.00033 0.00153 0.94151 D30 1.31482 0.00001 0.00171 0.00012 0.00183 1.31665 D31 -0.21235 0.00000 -0.00035 -0.00005 -0.00040 -0.21276 D32 2.86299 0.00000 -0.00119 0.00024 -0.00095 2.86204 D33 -2.23993 0.00000 0.00095 0.00019 0.00115 -2.23878 D34 -1.86509 0.00000 0.00146 -0.00002 0.00144 -1.86364 D35 2.89093 -0.00001 -0.00060 -0.00019 -0.00079 2.89014 D36 -0.31691 0.00000 -0.00144 0.00010 -0.00134 -0.31825 D37 3.05517 -0.00001 -0.00044 -0.00019 -0.00063 3.05453 D38 -0.07396 -0.00001 -0.00052 0.00002 -0.00050 -0.07447 D39 -0.04712 -0.00001 -0.00018 -0.00005 -0.00023 -0.04736 D40 3.10693 0.00000 -0.00026 0.00016 -0.00010 3.10683 D41 -1.83755 -0.00001 0.00169 -0.00061 0.00109 -1.83645 D42 1.26239 -0.00001 0.00183 -0.00069 0.00115 1.26355 D43 0.15473 -0.00001 -0.00025 -0.00007 -0.00032 0.15441 D44 -3.02851 0.00000 -0.00010 -0.00016 -0.00026 -3.02878 D45 -2.92366 -0.00001 0.00056 -0.00035 0.00021 -2.92344 D46 0.17628 0.00000 0.00071 -0.00043 0.00028 0.17656 D47 -1.17614 -0.00001 -0.00279 -0.00027 -0.00306 -1.17920 D48 1.93454 -0.00001 -0.00247 -0.00043 -0.00290 1.93164 D49 -1.18144 0.00000 -0.00348 0.00020 -0.00329 -1.18473 D50 1.92924 0.00000 -0.00316 0.00003 -0.00313 1.92611 D51 3.13018 -0.00001 0.00037 -0.00030 0.00008 3.13025 D52 -0.04233 -0.00001 0.00070 -0.00046 0.00024 -0.04210 D53 -0.07919 0.00000 -0.00049 -0.00001 -0.00049 -0.07968 D54 3.03149 0.00000 -0.00016 -0.00017 -0.00033 3.03116 D55 -1.58954 0.00001 0.00327 0.00024 0.00351 -1.58602 D56 1.54970 0.00000 0.00303 0.00008 0.00312 1.55282 D57 -0.02255 0.00001 0.00032 0.00011 0.00043 -0.02211 D58 3.11669 0.00000 0.00008 -0.00004 0.00004 3.11673 D59 -3.12117 0.00000 0.00016 0.00020 0.00036 -3.12081 D60 0.01806 0.00000 -0.00008 0.00005 -0.00003 0.01803 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.020467 0.001800 NO RMS Displacement 0.002772 0.001200 NO Predicted change in Energy=-1.975624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.273390 0.176548 -0.199073 2 8 0 2.077148 1.632659 -0.190039 3 8 0 1.769479 -0.589220 -1.346074 4 6 0 -0.673060 -2.098838 0.624272 5 6 0 -1.556646 -1.527057 -0.226470 6 6 0 -1.914244 -0.113244 -0.142133 7 6 0 -1.113942 0.730976 0.796071 8 6 0 -0.243289 0.030212 1.735054 9 6 0 -0.023037 -1.307195 1.647676 10 1 0 -0.448209 -3.159021 0.554645 11 1 0 -2.063156 -2.124876 -0.979777 12 1 0 0.260427 0.626267 2.491917 13 1 0 0.648813 -1.797448 2.347465 14 6 0 -2.956897 0.356234 -0.863951 15 1 0 -3.314512 1.377038 -0.779282 16 1 0 -3.488139 -0.289055 -1.557319 17 6 0 -1.102191 2.083374 0.764636 18 1 0 -0.511158 2.651643 1.475948 19 1 0 -1.650260 2.654538 0.022993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469303 0.000000 3 O 1.468311 2.523455 0.000000 4 C 3.812721 4.706465 3.482414 0.000000 5 C 4.191920 4.815558 3.632652 1.353299 0.000000 6 C 4.198035 4.356797 3.904592 2.463837 1.460772 7 C 3.573754 3.459552 3.826986 2.869101 2.517994 8 C 3.177410 3.414417 3.732061 2.439548 2.827997 9 C 3.299326 4.053482 3.562463 1.447958 2.431608 10 H 4.370493 5.467374 3.890341 1.086000 2.121811 11 H 4.971085 5.646670 4.145058 2.122738 1.086928 12 H 3.390531 3.392077 4.299398 3.433030 3.915123 13 H 3.608430 4.499411 4.044495 2.192619 3.400338 14 C 5.275439 5.236891 4.844065 3.668528 2.431846 15 H 5.744777 5.429783 5.480364 4.585732 3.439398 16 H 5.937746 6.044407 5.270415 3.994912 2.652258 17 C 3.994906 3.350037 4.454699 4.206513 3.771476 18 H 4.084789 3.242402 4.865008 4.828937 4.631717 19 H 4.645942 3.870813 4.908251 4.889891 4.190076 6 7 8 9 10 6 C 0.000000 7 C 1.494462 0.000000 8 C 2.517240 1.459724 0.000000 9 C 2.864541 2.463625 1.358236 0.000000 10 H 3.451306 3.953931 3.406841 2.191973 0.000000 11 H 2.184144 3.494358 3.914924 3.425521 2.456005 12 H 3.494895 2.185348 1.087131 2.128702 4.310869 13 H 3.950177 3.450660 2.123967 1.086938 2.504305 14 C 1.352242 2.508503 3.771576 4.205092 4.545653 15 H 2.141880 2.782380 4.191447 4.891731 5.529094 16 H 2.123866 3.495099 4.633648 4.828616 4.683831 17 C 2.511332 1.352814 2.427941 3.666100 5.287201 18 H 3.497347 2.124745 2.647789 3.992512 5.883586 19 H 2.785242 2.141349 3.434793 4.580696 5.960290 11 12 13 14 15 11 H 0.000000 12 H 5.002048 0.000000 13 H 4.304942 2.458882 0.000000 14 C 2.639716 4.656817 5.287030 0.000000 15 H 3.724177 4.903527 5.963375 1.084941 0.000000 16 H 2.394655 5.593377 5.885317 1.085990 1.846985 17 C 4.655728 2.638823 4.542261 3.012514 2.788719 18 H 5.590565 2.393676 4.679688 4.089702 3.816997 19 H 4.900901 3.722928 5.523503 2.788579 2.246194 16 17 18 19 16 H 0.000000 17 C 4.088109 0.000000 18 H 5.168251 1.085456 0.000000 19 H 3.813125 1.084731 1.846249 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 16 0 -2.306484 -0.138147 0.192748 2 8 0 -2.312266 1.330879 0.164830 3 8 0 -1.787425 -0.812134 1.389518 4 6 0 0.977261 -1.992600 -0.368384 5 6 0 1.709080 -1.293095 0.529699 6 6 0 1.874018 0.155503 0.439067 7 6 0 1.036102 0.868645 -0.572241 8 6 0 0.341264 0.042107 -1.554499 9 6 0 0.301262 -1.311728 -1.452829 10 1 0 0.895884 -3.072777 -0.290987 11 1 0 2.236447 -1.805338 1.330263 12 1 0 -0.182839 0.552946 -2.358373 13 1 0 -0.243681 -1.899217 -2.187218 14 6 0 2.786477 0.774173 1.222153 15 1 0 3.005514 1.833596 1.140045 16 1 0 3.349193 0.217606 1.965765 17 6 0 0.836170 2.206603 -0.572196 18 1 0 0.226302 2.678377 -1.336201 19 1 0 1.244648 2.857556 0.193342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3397852 0.7443981 0.6491353 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.8584773503 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000715 -0.000036 -0.000646 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.198042271 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0067 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 16 0.000001584 0.000010649 -0.000017508 2 8 0.000000040 -0.000019588 -0.000004583 3 8 -0.000001095 0.000013491 0.000024791 4 6 -0.000014442 -0.000004441 0.000011005 5 6 0.000031649 -0.000009443 -0.000032035 6 6 -0.000000716 0.000009152 0.000006709 7 6 0.000056341 0.000017979 -0.000011791 8 6 -0.000002172 -0.000022296 -0.000002674 9 6 -0.000015636 0.000005850 0.000006856 10 1 -0.000001296 -0.000000871 0.000004977 11 1 -0.000015727 0.000003429 0.000006758 12 1 0.000007552 -0.000003460 -0.000001523 13 1 0.000000709 -0.000002148 -0.000000747 14 6 -0.000011106 0.000000147 0.000005522 15 1 0.000000324 0.000000635 0.000007006 16 1 0.000004529 0.000001902 -0.000001935 17 6 -0.000049276 0.000005074 0.000006590 18 1 -0.000006288 -0.000001117 0.000006245 19 1 0.000015025 -0.000004946 -0.000013662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056341 RMS 0.000014717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029623 RMS 0.000006997 Search for a local minimum. Step number 49 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -7.31D-07 DEPred=-1.98D-07 R= 3.70D+00 Trust test= 3.70D+00 RLast= 2.82D-02 DXMaxT set to 9.41D-01 ITU= 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 -1 ITU= -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00063 0.00159 0.00186 0.00407 Eigenvalues --- 0.00565 0.00998 0.01200 0.01305 0.01829 Eigenvalues --- 0.02096 0.02372 0.02504 0.02650 0.02822 Eigenvalues --- 0.02852 0.02964 0.03214 0.04310 0.07448 Eigenvalues --- 0.10333 0.13625 0.14785 0.15635 0.15994 Eigenvalues --- 0.15999 0.16005 0.16042 0.17817 0.18400 Eigenvalues --- 0.19657 0.20364 0.27484 0.30480 0.32494 Eigenvalues --- 0.34548 0.34743 0.34854 0.34964 0.35007 Eigenvalues --- 0.35826 0.35948 0.35969 0.36169 0.46679 Eigenvalues --- 0.52425 0.53040 0.56424 0.57156 0.65430 Eigenvalues --- 1.01389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.59453482D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72631 -1.35885 -0.01587 1.33384 -0.68543 Iteration 1 RMS(Cart)= 0.00083054 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77658 -0.00002 -0.00001 -0.00002 -0.00002 2.77656 R2 2.77471 -0.00002 -0.00006 0.00001 -0.00005 2.77465 R3 6.75342 0.00000 -0.00203 -0.00039 -0.00241 6.75100 R4 6.00443 0.00001 0.00031 -0.00022 0.00009 6.00452 R5 6.53761 0.00000 -0.00006 -0.00063 -0.00069 6.53691 R6 6.86472 0.00000 -0.00592 -0.00069 -0.00661 6.85811 R7 2.55736 0.00000 0.00004 -0.00002 0.00003 2.55739 R8 2.73624 0.00000 -0.00007 0.00003 -0.00004 2.73621 R9 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R10 2.76046 0.00001 -0.00002 0.00002 0.00000 2.76046 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R12 2.82412 -0.00001 -0.00002 0.00000 -0.00002 2.82411 R13 2.55537 0.00000 0.00001 -0.00001 0.00001 2.55537 R14 2.75848 0.00001 -0.00002 0.00001 -0.00001 2.75847 R15 2.55645 0.00000 -0.00001 0.00001 0.00000 2.55645 R16 2.56669 -0.00001 0.00003 -0.00002 0.00001 2.56671 R17 2.05438 0.00000 0.00001 0.00000 0.00001 2.05439 R18 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R19 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R20 2.05222 0.00000 -0.00001 0.00000 -0.00001 2.05222 R21 2.05121 0.00000 -0.00001 0.00001 0.00000 2.05122 R22 2.04984 0.00000 -0.00001 0.00000 -0.00001 2.04984 A1 2.06669 0.00000 0.00007 -0.00007 -0.00001 2.06668 A2 1.50686 0.00001 0.00064 0.00003 0.00067 1.50753 A3 1.54394 -0.00001 -0.00144 0.00005 -0.00139 1.54255 A4 1.75144 -0.00001 -0.00138 -0.00002 -0.00140 1.75004 A5 1.78044 0.00001 0.00162 0.00007 0.00169 1.78213 A6 2.10183 0.00000 -0.00003 0.00002 -0.00002 2.10182 A7 2.10290 0.00000 -0.00002 0.00004 0.00002 2.10292 A8 2.07842 0.00000 0.00005 -0.00005 0.00000 2.07841 A9 1.27135 0.00001 0.00125 -0.00002 0.00123 1.27258 A10 1.56286 -0.00001 -0.00050 0.00006 -0.00044 1.56243 A11 1.93378 0.00001 0.00008 -0.00013 -0.00005 1.93374 A12 2.13231 -0.00001 -0.00007 -0.00001 -0.00009 2.13222 A13 2.10315 0.00001 0.00005 0.00002 0.00008 2.10323 A14 2.04684 0.00000 -0.00002 -0.00001 -0.00002 2.04681 A15 2.03968 0.00001 0.00006 0.00000 0.00007 2.03975 A16 2.08744 0.00000 0.00004 -0.00003 0.00001 2.08745 A17 2.15543 -0.00001 -0.00012 0.00003 -0.00010 2.15533 A18 1.81845 0.00000 -0.00026 -0.00007 -0.00033 1.81812 A19 1.71165 0.00001 -0.00026 0.00017 -0.00009 1.71156 A20 2.05132 0.00000 -0.00016 -0.00018 -0.00035 2.05097 A21 1.32669 0.00000 0.00073 0.00016 0.00089 1.32759 A22 1.29201 0.00001 -0.00035 0.00014 -0.00021 1.29180 A23 2.03986 -0.00001 -0.00007 0.00001 -0.00006 2.03979 A24 2.15891 -0.00002 -0.00018 0.00000 -0.00018 2.15873 A25 2.08252 0.00003 0.00026 0.00000 0.00026 2.08278 A26 1.44824 0.00001 0.00074 0.00001 0.00074 1.44898 A27 1.60234 0.00000 0.00037 -0.00003 0.00034 1.60268 A28 2.12709 0.00000 -0.00001 0.00000 -0.00001 2.12708 A29 2.04991 0.00000 0.00010 -0.00003 0.00007 2.04998 A30 2.10543 0.00000 -0.00009 0.00003 -0.00005 2.10538 A31 2.10716 0.00000 0.00006 0.00000 0.00006 2.10722 A32 2.07823 0.00000 0.00003 -0.00004 -0.00001 2.07821 A33 2.09779 0.00000 -0.00009 0.00004 -0.00005 2.09775 A34 2.14023 -0.00001 -0.00011 0.00002 -0.00009 2.14015 A35 2.10795 0.00000 0.00002 0.00000 0.00002 2.10798 A36 2.03494 0.00000 0.00009 -0.00003 0.00006 2.03500 A37 2.10932 0.00000 0.00001 0.00001 0.00003 2.10935 A38 2.13872 -0.00001 -0.00011 0.00002 -0.00009 2.13863 A39 2.03476 0.00000 0.00009 -0.00003 0.00006 2.03482 D1 -1.60875 0.00000 -0.00022 0.00020 -0.00003 -1.60877 D2 -0.37991 0.00000 -0.00032 0.00013 -0.00020 -0.38010 D3 -0.01299 0.00000 -0.00022 0.00020 -0.00002 -0.01301 D4 0.11959 0.00000 -0.00036 -0.00028 -0.00065 0.11894 D5 -2.11210 0.00002 0.00004 -0.00034 -0.00029 -2.11239 D6 3.11303 0.00000 0.00046 -0.00032 0.00014 3.11318 D7 -1.06446 -0.00001 0.00030 -0.00028 0.00002 -1.06445 D8 1.04957 0.00000 0.00032 -0.00025 0.00007 1.04964 D9 -3.12793 0.00000 0.00016 -0.00021 -0.00005 -3.12799 D10 -1.08858 0.00000 0.00063 -0.00023 0.00040 -1.08817 D11 1.07628 0.00000 0.00047 -0.00026 0.00021 1.07648 D12 -3.12722 -0.00001 0.00025 -0.00027 -0.00002 -3.12724 D13 1.34437 -0.00001 -0.00045 0.00006 -0.00039 1.34399 D14 -0.02097 -0.00001 -0.00074 0.00000 -0.00074 -0.02171 D15 -3.11593 0.00001 0.00029 -0.00010 0.00019 -3.11574 D16 -1.80659 -0.00001 -0.00035 0.00011 -0.00023 -1.80682 D17 3.11125 -0.00001 -0.00063 0.00004 -0.00059 3.11067 D18 0.01629 0.00001 0.00040 -0.00005 0.00035 0.01664 D19 -0.05019 0.00000 0.00017 0.00000 0.00017 -0.05002 D20 3.09412 0.00000 0.00042 0.00000 0.00042 3.09455 D21 3.10064 0.00000 0.00007 -0.00005 0.00002 3.10066 D22 -0.03823 0.00000 0.00032 -0.00004 0.00027 -0.03796 D23 -1.05615 0.00000 -0.00037 -0.00003 -0.00040 -1.05654 D24 2.12256 0.00001 0.00012 -0.00001 0.00011 2.12267 D25 0.15334 0.00001 0.00082 -0.00001 0.00081 0.15415 D26 -2.95114 0.00001 0.00131 0.00001 0.00131 -2.94983 D27 -3.03345 0.00000 -0.00017 0.00008 -0.00009 -3.03355 D28 0.14525 0.00000 0.00031 0.00010 0.00041 0.14566 D29 0.94151 0.00000 0.00041 0.00005 0.00046 0.94197 D30 1.31665 0.00000 0.00043 0.00014 0.00057 1.31722 D31 -0.21276 0.00000 -0.00035 0.00003 -0.00033 -0.21308 D32 2.86204 0.00001 -0.00023 0.00021 -0.00001 2.86202 D33 -2.23878 0.00000 -0.00009 0.00003 -0.00006 -2.23885 D34 -1.86364 0.00000 -0.00007 0.00012 0.00005 -1.86359 D35 2.89014 -0.00001 -0.00086 0.00001 -0.00085 2.88929 D36 -0.31825 0.00000 -0.00073 0.00019 -0.00054 -0.31879 D37 3.05453 -0.00001 -0.00069 0.00007 -0.00063 3.05390 D38 -0.07447 -0.00001 -0.00057 -0.00002 -0.00059 -0.07506 D39 -0.04736 0.00000 -0.00018 0.00009 -0.00009 -0.04745 D40 3.10683 0.00000 -0.00005 0.00000 -0.00006 3.10677 D41 -1.83645 0.00000 -0.00033 0.00010 -0.00023 -1.83668 D42 1.26355 0.00000 -0.00011 -0.00002 -0.00013 1.26342 D43 0.15441 0.00000 -0.00018 -0.00003 -0.00021 0.15420 D44 -3.02878 0.00000 0.00003 -0.00015 -0.00011 -3.02889 D45 -2.92344 -0.00001 -0.00029 -0.00021 -0.00050 -2.92394 D46 0.17656 -0.00001 -0.00007 -0.00033 -0.00040 0.17616 D47 -1.17920 -0.00001 -0.00090 -0.00012 -0.00101 -1.18021 D48 1.93164 -0.00001 -0.00104 -0.00021 -0.00126 1.93038 D49 -1.18473 0.00000 -0.00069 -0.00029 -0.00098 -1.18571 D50 1.92611 0.00000 -0.00083 -0.00039 -0.00122 1.92489 D51 3.13025 -0.00001 -0.00028 -0.00016 -0.00045 3.12981 D52 -0.04210 -0.00001 -0.00043 -0.00026 -0.00069 -0.04278 D53 -0.07968 0.00000 -0.00017 0.00003 -0.00014 -0.07982 D54 3.03116 0.00000 -0.00031 -0.00007 -0.00038 3.03078 D55 -1.58602 0.00000 0.00094 0.00010 0.00105 -1.58498 D56 1.55282 0.00000 0.00069 0.00010 0.00079 1.55361 D57 -0.02211 0.00000 0.00029 0.00002 0.00030 -0.02181 D58 3.11673 0.00000 0.00004 0.00001 0.00005 3.11678 D59 -3.12081 0.00000 0.00006 0.00014 0.00020 -3.12061 D60 0.01803 0.00000 -0.00019 0.00013 -0.00006 0.01798 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005689 0.001800 NO RMS Displacement 0.000830 0.001200 YES Predicted change in Energy=-1.701341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.272521 0.177348 -0.199946 2 8 0 2.076783 1.633516 -0.190983 3 8 0 1.766469 -0.588539 -1.345890 4 6 0 -0.673118 -2.099098 0.624580 5 6 0 -1.555849 -1.527068 -0.226902 6 6 0 -1.913434 -0.113259 -0.142436 7 6 0 -1.113367 0.730887 0.796020 8 6 0 -0.243244 0.029962 1.735368 9 6 0 -0.023450 -1.307546 1.648250 10 1 0 -0.448603 -3.159373 0.555257 11 1 0 -2.062296 -2.124767 -0.980348 12 1 0 0.260419 0.625882 2.492379 13 1 0 0.647991 -1.797904 2.348361 14 6 0 -2.956298 0.356239 -0.863944 15 1 0 -3.314184 1.376896 -0.778666 16 1 0 -3.487403 -0.288863 -1.557586 17 6 0 -1.101791 2.083284 0.764528 18 1 0 -0.511323 2.651697 1.476195 19 1 0 -1.649303 2.654241 0.022321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469292 0.000000 3 O 1.468283 2.523417 0.000000 4 C 3.812983 4.707389 3.480823 0.000000 5 C 4.190725 4.815246 3.629155 1.353313 0.000000 6 C 4.196424 4.356078 3.900753 2.463789 1.460773 7 C 3.572476 3.459186 3.823887 2.869151 2.518039 8 C 3.177458 3.415368 3.730367 2.439578 2.828034 9 C 3.300336 4.055071 3.561692 1.447938 2.431590 10 H 4.371333 5.468660 3.889742 1.086000 2.121836 11 H 4.969848 5.646217 4.141625 2.122797 1.086928 12 H 3.390922 3.393367 4.298292 3.433028 3.915164 13 H 3.610345 4.501595 4.044879 2.192594 3.400330 14 C 5.273844 5.236050 4.840392 3.668418 2.431855 15 H 5.743266 5.428974 5.477017 4.585506 3.439359 16 H 5.936097 6.043452 5.266667 3.994871 2.652314 17 C 3.993593 3.349422 4.451900 4.206622 3.771438 18 H 4.084316 3.242601 4.863293 4.829232 4.631808 19 H 4.643824 3.869250 4.904601 4.889774 4.189772 6 7 8 9 10 6 C 0.000000 7 C 1.494453 0.000000 8 C 2.517180 1.459721 0.000000 9 C 2.864423 2.463620 1.358243 0.000000 10 H 3.451278 3.953986 3.406860 2.191952 0.000000 11 H 2.184129 3.494382 3.914961 3.425532 2.456114 12 H 3.494885 2.185394 1.087135 2.128680 4.310837 13 H 3.950063 3.450642 2.123948 1.086941 2.504265 14 C 1.352245 2.508433 3.771411 4.204865 4.545568 15 H 2.141833 2.782186 4.191094 4.891327 5.528892 16 H 2.123879 3.495053 4.633547 4.828464 4.683827 17 C 2.511205 1.352813 2.428120 3.666266 5.287335 18 H 3.497265 2.124760 2.648118 3.992897 5.883927 19 H 2.784954 2.141291 3.434876 4.580698 5.960186 11 12 13 14 15 11 H 0.000000 12 H 5.002090 0.000000 13 H 4.304974 2.458799 0.000000 14 C 2.639730 4.656703 5.286789 0.000000 15 H 3.724183 4.903218 5.962926 1.084941 0.000000 16 H 2.394718 5.593312 5.885160 1.085987 1.847018 17 C 4.655626 2.639149 4.542454 3.012275 2.788389 18 H 5.590592 2.394189 4.680132 4.089411 3.816484 19 H 4.900492 3.723233 5.523551 2.788282 2.246113 16 17 18 19 16 H 0.000000 17 C 4.087840 0.000000 18 H 5.167956 1.085457 0.000000 19 H 3.812687 1.084727 1.846281 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 16 0 -2.305941 -0.139040 0.193213 2 8 0 -2.313320 1.329950 0.164329 3 8 0 -1.784349 -0.811660 1.389616 4 6 0 0.978695 -1.992612 -0.367389 5 6 0 1.708929 -1.291817 0.530998 6 6 0 1.872802 0.156834 0.439276 7 6 0 1.034766 0.868622 -0.572872 8 6 0 0.341259 0.040811 -1.554994 9 6 0 0.302733 -1.313022 -1.452633 10 1 0 0.898476 -3.072845 -0.289547 11 1 0 2.236469 -1.803012 1.332118 12 1 0 -0.183023 0.550587 -2.359431 13 1 0 -0.241224 -1.901467 -2.186993 14 6 0 2.784914 0.776757 1.221781 15 1 0 3.003510 1.836172 1.138401 16 1 0 3.347753 0.221283 1.966112 17 6 0 0.834009 2.206456 -0.573696 18 1 0 0.224467 2.677474 -1.338428 19 1 0 1.241329 2.857956 0.191988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3395489 0.7447753 0.6494646 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.9116305640 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000356 -0.000018 -0.000321 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198042437 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0067 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 16 0.000004887 0.000010208 0.000010886 2 8 0.000000549 -0.000005900 -0.000001053 3 8 -0.000004729 -0.000005437 -0.000008804 4 6 -0.000004162 0.000001434 -0.000005368 5 6 -0.000000480 -0.000008025 -0.000000936 6 6 -0.000003816 0.000005101 0.000004177 7 6 0.000024574 0.000004233 -0.000008988 8 6 -0.000003115 -0.000006813 0.000003002 9 6 -0.000000942 0.000006693 0.000001905 10 1 0.000000777 -0.000000096 0.000001543 11 1 -0.000001358 0.000001261 0.000000141 12 1 0.000001085 0.000000325 -0.000001350 13 1 -0.000001808 -0.000002642 -0.000000412 14 6 0.000000430 -0.000000089 0.000001056 15 1 -0.000000872 0.000000134 -0.000000300 16 1 -0.000000488 0.000000839 -0.000000806 17 6 -0.000016161 -0.000002315 0.000007118 18 1 -0.000002142 0.000000879 0.000002539 19 1 0.000007771 0.000000213 -0.000004351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024574 RMS 0.000005671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011908 RMS 0.000002010 Search for a local minimum. Step number 50 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= -1.66D-07 DEPred=-1.70D-08 R= 9.75D+00 Trust test= 9.75D+00 RLast= 8.75D-03 DXMaxT set to 9.41D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 0 0 0 0 ITU= -1 -1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00072 0.00161 0.00189 0.00409 Eigenvalues --- 0.00594 0.00994 0.01072 0.01259 0.01798 Eigenvalues --- 0.02070 0.02302 0.02483 0.02500 0.02661 Eigenvalues --- 0.02822 0.02895 0.02976 0.03199 0.07397 Eigenvalues --- 0.10130 0.13527 0.14710 0.15520 0.15970 Eigenvalues --- 0.15997 0.16000 0.16006 0.17111 0.17830 Eigenvalues --- 0.19645 0.19846 0.27271 0.30470 0.32440 Eigenvalues --- 0.34501 0.34743 0.34847 0.34964 0.35007 Eigenvalues --- 0.35807 0.35948 0.35969 0.36168 0.46152 Eigenvalues --- 0.52405 0.52951 0.56431 0.57145 0.64062 Eigenvalues --- 1.01185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.35181117D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.40647 -0.54052 0.10276 0.24451 -0.21322 Iteration 1 RMS(Cart)= 0.00008459 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77656 0.00000 -0.00002 0.00000 -0.00002 2.77654 R2 2.77465 0.00001 -0.00001 0.00002 0.00001 2.77467 R3 6.75100 0.00000 -0.00031 0.00022 -0.00009 6.75091 R4 6.00452 0.00000 -0.00008 0.00021 0.00013 6.00466 R5 6.53691 0.00000 -0.00001 0.00003 0.00002 6.53694 R6 6.85811 0.00000 -0.00026 -0.00005 -0.00032 6.85779 R7 2.55739 0.00000 0.00000 0.00000 -0.00001 2.55738 R8 2.73621 0.00000 0.00001 0.00000 0.00001 2.73621 R9 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R10 2.76046 0.00000 0.00001 0.00000 0.00001 2.76047 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05399 R12 2.82411 0.00000 0.00000 0.00000 0.00000 2.82411 R13 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R14 2.75847 0.00000 0.00000 -0.00001 0.00000 2.75847 R15 2.55645 0.00000 0.00000 -0.00001 -0.00001 2.55644 R16 2.56671 0.00000 0.00000 0.00000 -0.00001 2.56670 R17 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R18 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R19 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R20 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R21 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R22 2.04984 0.00000 0.00000 0.00000 0.00000 2.04983 A1 2.06668 0.00000 -0.00002 0.00002 0.00000 2.06668 A2 1.50753 0.00000 0.00001 0.00005 0.00006 1.50760 A3 1.54255 0.00000 -0.00025 0.00020 -0.00006 1.54249 A4 1.75004 0.00000 -0.00014 0.00006 -0.00008 1.74996 A5 1.78213 0.00000 0.00015 -0.00006 0.00010 1.78223 A6 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A7 2.10292 0.00000 0.00002 0.00000 0.00002 2.10294 A8 2.07841 0.00000 -0.00002 0.00000 -0.00002 2.07839 A9 1.27258 0.00000 0.00022 -0.00016 0.00006 1.27264 A10 1.56243 0.00000 -0.00023 0.00022 -0.00001 1.56241 A11 1.93374 0.00000 0.00009 -0.00009 0.00000 1.93373 A12 2.13222 0.00000 -0.00003 0.00000 -0.00003 2.13219 A13 2.10323 0.00000 0.00003 0.00000 0.00002 2.10325 A14 2.04681 0.00000 -0.00001 0.00001 0.00000 2.04681 A15 2.03975 0.00000 0.00002 0.00000 0.00002 2.03977 A16 2.08745 0.00000 -0.00002 0.00000 -0.00002 2.08743 A17 2.15533 0.00000 -0.00001 0.00000 -0.00001 2.15533 A18 1.81812 0.00000 0.00006 -0.00008 -0.00002 1.81810 A19 1.71156 0.00000 0.00002 0.00012 0.00014 1.71170 A20 2.05097 0.00000 0.00017 -0.00022 -0.00005 2.05093 A21 1.32759 0.00000 -0.00001 0.00011 0.00010 1.32768 A22 1.29180 0.00000 0.00001 0.00013 0.00014 1.29194 A23 2.03979 0.00000 -0.00001 0.00000 -0.00001 2.03978 A24 2.15873 0.00000 -0.00003 0.00000 -0.00003 2.15870 A25 2.08278 0.00000 0.00005 0.00000 0.00005 2.08283 A26 1.44898 0.00000 0.00015 -0.00010 0.00005 1.44903 A27 1.60268 0.00000 -0.00003 0.00006 0.00003 1.60272 A28 2.12708 0.00000 -0.00001 0.00000 -0.00001 2.12707 A29 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 A30 2.10538 0.00000 0.00001 0.00000 0.00001 2.10539 A31 2.10722 0.00000 0.00001 0.00000 0.00002 2.10724 A32 2.07821 0.00000 -0.00002 -0.00001 -0.00003 2.07818 A33 2.09775 0.00000 0.00001 0.00000 0.00001 2.09776 A34 2.14015 0.00000 -0.00001 0.00001 0.00000 2.14015 A35 2.10798 0.00000 0.00000 0.00000 0.00000 2.10798 A36 2.03500 0.00000 0.00001 -0.00001 0.00000 2.03499 A37 2.10935 0.00000 0.00001 0.00000 0.00001 2.10935 A38 2.13863 0.00000 -0.00001 0.00001 -0.00001 2.13862 A39 2.03482 0.00000 0.00000 -0.00001 0.00000 2.03481 D1 -1.60877 0.00000 -0.00018 0.00019 0.00001 -1.60876 D2 -0.38010 0.00000 -0.00021 0.00023 0.00002 -0.38008 D3 -0.01301 0.00000 -0.00025 0.00029 0.00004 -0.01297 D4 0.11894 0.00000 0.00026 -0.00035 -0.00008 0.11885 D5 -2.11239 0.00000 0.00027 -0.00037 -0.00010 -2.11250 D6 3.11318 0.00000 0.00029 -0.00034 -0.00005 3.11313 D7 -1.06445 0.00000 0.00029 -0.00034 -0.00005 -1.06449 D8 1.04964 0.00000 0.00031 -0.00037 -0.00006 1.04958 D9 -3.12799 0.00000 0.00032 -0.00037 -0.00005 -3.12804 D10 -1.08817 0.00000 0.00036 -0.00038 -0.00002 -1.08820 D11 1.07648 0.00000 0.00037 -0.00043 -0.00006 1.07643 D12 -3.12724 0.00000 0.00028 -0.00035 -0.00007 -3.12731 D13 1.34399 0.00000 -0.00018 0.00018 0.00000 1.34399 D14 -0.02171 0.00000 -0.00006 0.00002 -0.00004 -0.02175 D15 -3.11574 0.00000 0.00003 -0.00001 0.00003 -3.11571 D16 -1.80682 0.00000 -0.00021 0.00019 -0.00001 -1.80684 D17 3.11067 0.00000 -0.00009 0.00003 -0.00006 3.11061 D18 0.01664 0.00000 0.00001 0.00000 0.00001 0.01665 D19 -0.05002 0.00000 0.00001 -0.00001 0.00000 -0.05002 D20 3.09455 0.00000 0.00003 -0.00002 0.00001 3.09455 D21 3.10066 0.00000 0.00004 -0.00002 0.00002 3.10068 D22 -0.03796 0.00000 0.00005 -0.00003 0.00003 -0.03793 D23 -1.05654 0.00000 -0.00004 0.00003 -0.00001 -1.05655 D24 2.12267 0.00000 0.00006 0.00003 0.00008 2.12275 D25 0.15415 0.00000 0.00008 -0.00001 0.00006 0.15421 D26 -2.94983 0.00000 0.00018 -0.00002 0.00016 -2.94967 D27 -3.03355 0.00000 -0.00001 0.00001 0.00000 -3.03355 D28 0.14566 0.00000 0.00009 0.00001 0.00010 0.14576 D29 0.94197 0.00000 0.00006 -0.00004 0.00003 0.94199 D30 1.31722 0.00000 0.00001 0.00003 0.00004 1.31726 D31 -0.21308 0.00000 -0.00005 -0.00001 -0.00005 -0.21313 D32 2.86202 0.00000 0.00012 0.00005 0.00017 2.86220 D33 -2.23885 0.00000 -0.00004 -0.00003 -0.00007 -2.23892 D34 -1.86359 0.00000 -0.00009 0.00003 -0.00006 -1.86365 D35 2.88929 0.00000 -0.00015 0.00000 -0.00015 2.88914 D36 -0.31879 0.00000 0.00002 0.00006 0.00007 -0.31871 D37 3.05390 0.00000 -0.00009 -0.00001 -0.00010 3.05380 D38 -0.07506 0.00000 -0.00010 0.00004 -0.00007 -0.07513 D39 -0.04745 0.00000 0.00001 -0.00001 0.00000 -0.04745 D40 3.10677 0.00000 0.00000 0.00003 0.00004 3.10681 D41 -1.83668 0.00000 -0.00019 0.00021 0.00002 -1.83666 D42 1.26342 0.00000 -0.00016 0.00018 0.00002 1.26344 D43 0.15420 0.00000 0.00000 0.00002 0.00001 0.15421 D44 -3.02889 0.00000 0.00003 -0.00002 0.00001 -3.02888 D45 -2.92394 0.00000 -0.00016 -0.00004 -0.00020 -2.92414 D46 0.17616 0.00000 -0.00013 -0.00007 -0.00020 0.17596 D47 -1.18021 0.00000 -0.00009 -0.00007 -0.00015 -1.18037 D48 1.93038 0.00000 -0.00019 -0.00010 -0.00029 1.93010 D49 -1.18571 0.00000 0.00005 -0.00024 -0.00019 -1.18590 D50 1.92489 0.00000 -0.00006 -0.00027 -0.00033 1.92456 D51 3.12981 0.00000 -0.00017 -0.00006 -0.00022 3.12959 D52 -0.04278 -0.00001 -0.00027 -0.00009 -0.00036 -0.04314 D53 -0.07982 0.00000 0.00001 0.00000 0.00001 -0.07981 D54 3.03078 0.00000 -0.00010 -0.00003 -0.00013 3.03065 D55 -1.58498 0.00000 0.00004 0.00004 0.00008 -1.58490 D56 1.55361 0.00000 0.00002 0.00005 0.00007 1.55368 D57 -0.02181 0.00000 0.00002 -0.00001 0.00001 -0.02180 D58 3.11678 0.00000 0.00000 0.00000 0.00000 3.11678 D59 -3.12061 0.00000 -0.00001 0.00003 0.00002 -3.12059 D60 0.01798 0.00000 -0.00003 0.00004 0.00001 0.01798 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-3.655618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4693 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4683 -DE/DX = 0.0 ! ! R3 R(1,7) 3.5725 -DE/DX = 0.0 ! ! R4 R(1,8) 3.1775 -DE/DX = 0.0 ! ! R5 R(2,7) 3.4592 -DE/DX = 0.0 ! ! R6 R(3,5) 3.6292 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3533 -DE/DX = 0.0 ! ! R8 R(4,9) 1.4479 -DE/DX = 0.0 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4608 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4945 -DE/DX = 0.0 ! ! R13 R(6,14) 1.3522 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4597 -DE/DX = 0.0 ! ! R15 R(7,17) 1.3528 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3582 -DE/DX = 0.0 ! ! R17 R(8,12) 1.0871 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0869 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R20 R(14,16) 1.086 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0855 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.412 -DE/DX = 0.0 ! ! A2 A(2,1,8) 86.3752 -DE/DX = 0.0 ! ! A3 A(3,1,7) 88.3814 -DE/DX = 0.0 ! ! A4 A(3,1,8) 100.2699 -DE/DX = 0.0 ! ! A5 A(1,3,5) 102.1088 -DE/DX = 0.0 ! ! A6 A(5,4,9) 120.4253 -DE/DX = 0.0 ! ! A7 A(5,4,10) 120.4883 -DE/DX = 0.0 ! ! A8 A(9,4,10) 119.0844 -DE/DX = 0.0 ! ! A9 A(3,5,4) 72.9134 -DE/DX = 0.0 ! ! A10 A(3,5,6) 89.5204 -DE/DX = 0.0 ! ! A11 A(3,5,11) 110.7949 -DE/DX = 0.0 ! ! A12 A(4,5,6) 122.1671 -DE/DX = 0.0 ! ! A13 A(4,5,11) 120.5061 -DE/DX = 0.0 ! ! A14 A(6,5,11) 117.2737 -DE/DX = 0.0 ! ! A15 A(5,6,7) 116.869 -DE/DX = 0.0 ! ! A16 A(5,6,14) 119.6018 -DE/DX = 0.0 ! ! A17 A(7,6,14) 123.4915 -DE/DX = 0.0 ! ! A18 A(1,7,6) 104.1704 -DE/DX = 0.0 ! ! A19 A(1,7,17) 98.0651 -DE/DX = 0.0 ! ! A20 A(2,7,6) 117.5122 -DE/DX = 0.0 ! ! A21 A(2,7,8) 76.0651 -DE/DX = 0.0 ! ! A22 A(2,7,17) 74.0148 -DE/DX = 0.0 ! ! A23 A(6,7,8) 116.8715 -DE/DX = 0.0 ! ! A24 A(6,7,17) 123.686 -DE/DX = 0.0 ! ! A25 A(8,7,17) 119.3346 -DE/DX = 0.0 ! ! A26 A(1,8,9) 83.0206 -DE/DX = 0.0 ! ! A27 A(1,8,12) 91.827 -DE/DX = 0.0 ! ! A28 A(7,8,9) 121.8726 -DE/DX = 0.0 ! ! A29 A(7,8,12) 117.455 -DE/DX = 0.0 ! ! A30 A(9,8,12) 120.6292 -DE/DX = 0.0 ! ! A31 A(4,9,8) 120.7351 -DE/DX = 0.0 ! ! A32 A(4,9,13) 119.0728 -DE/DX = 0.0 ! ! A33 A(8,9,13) 120.1919 -DE/DX = 0.0 ! ! A34 A(6,14,15) 122.6214 -DE/DX = 0.0 ! ! A35 A(6,14,16) 120.7781 -DE/DX = 0.0 ! ! A36 A(15,14,16) 116.5968 -DE/DX = 0.0 ! ! A37 A(7,17,18) 120.8568 -DE/DX = 0.0 ! ! A38 A(7,17,19) 122.5345 -DE/DX = 0.0 ! ! A39 A(18,17,19) 116.5864 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -92.176 -DE/DX = 0.0 ! ! D2 D(7,1,3,5) -21.7784 -DE/DX = 0.0 ! ! D3 D(8,1,3,5) -0.7453 -DE/DX = 0.0 ! ! D4 D(3,1,7,6) 6.8147 -DE/DX = 0.0 ! ! D5 D(3,1,7,17) -121.0313 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) 178.372 -DE/DX = 0.0 ! ! D7 D(2,1,8,12) -60.9882 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 60.1397 -DE/DX = 0.0 ! ! D9 D(3,1,8,12) -179.2204 -DE/DX = 0.0 ! ! D10 D(1,3,5,4) -62.3478 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 61.678 -DE/DX = 0.0 ! ! D12 D(1,3,5,11) -179.1777 -DE/DX = 0.0 ! ! D13 D(9,4,5,3) 77.0047 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) -1.2437 -DE/DX = 0.0 ! ! D15 D(9,4,5,11) -178.5186 -DE/DX = 0.0 ! ! D16 D(10,4,5,3) -103.5233 -DE/DX = 0.0 ! ! D17 D(10,4,5,6) 178.2282 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.9533 -DE/DX = 0.0 ! ! D19 D(5,4,9,8) -2.8659 -DE/DX = 0.0 ! ! D20 D(5,4,9,13) 177.3044 -DE/DX = 0.0 ! ! D21 D(10,4,9,8) 177.6548 -DE/DX = 0.0 ! ! D22 D(10,4,9,13) -2.1748 -DE/DX = 0.0 ! ! D23 D(3,5,6,7) -60.5354 -DE/DX = 0.0 ! ! D24 D(3,5,6,14) 121.6199 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 8.832 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) -169.0126 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -173.8094 -DE/DX = 0.0 ! ! D28 D(11,5,6,14) 8.3459 -DE/DX = 0.0 ! ! D29 D(5,6,7,1) 53.9708 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) 75.4711 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -12.2087 -DE/DX = 0.0 ! ! D32 D(5,6,7,17) 163.9819 -DE/DX = 0.0 ! ! D33 D(14,6,7,1) -128.2764 -DE/DX = 0.0 ! ! D34 D(14,6,7,2) -106.776 -DE/DX = 0.0 ! ! D35 D(14,6,7,8) 165.5441 -DE/DX = 0.0 ! ! D36 D(14,6,7,17) -18.2653 -DE/DX = 0.0 ! ! D37 D(5,6,14,15) 174.9758 -DE/DX = 0.0 ! ! D38 D(5,6,14,16) -4.3006 -DE/DX = 0.0 ! ! D39 D(7,6,14,15) -2.7187 -DE/DX = 0.0 ! ! D40 D(7,6,14,16) 178.0049 -DE/DX = 0.0 ! ! D41 D(2,7,8,9) -105.234 -DE/DX = 0.0 ! ! D42 D(2,7,8,12) 72.3887 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) 8.8348 -DE/DX = 0.0 ! ! D44 D(6,7,8,12) -173.5426 -DE/DX = 0.0 ! ! D45 D(17,7,8,9) -167.5294 -DE/DX = 0.0 ! ! D46 D(17,7,8,12) 10.0932 -DE/DX = 0.0 ! ! D47 D(1,7,17,18) -67.6212 -DE/DX = 0.0 ! ! D48 D(1,7,17,19) 110.6028 -DE/DX = 0.0 ! ! D49 D(2,7,17,18) -67.9362 -DE/DX = 0.0 ! ! D50 D(2,7,17,19) 110.2878 -DE/DX = 0.0 ! ! D51 D(6,7,17,18) 179.3248 -DE/DX = 0.0 ! ! D52 D(6,7,17,19) -2.4512 -DE/DX = 0.0 ! ! D53 D(8,7,17,18) -4.5733 -DE/DX = 0.0 ! ! D54 D(8,7,17,19) 173.6507 -DE/DX = 0.0 ! ! D55 D(1,8,9,4) -90.8126 -DE/DX = 0.0 ! ! D56 D(1,8,9,13) 89.0152 -DE/DX = 0.0 ! ! D57 D(7,8,9,4) -1.2496 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 178.5782 -DE/DX = 0.0 ! ! D59 D(12,8,9,4) -178.7979 -DE/DX = 0.0 ! ! D60 D(12,8,9,13) 1.0299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.272521 0.177348 -0.199946 2 8 0 2.076783 1.633516 -0.190983 3 8 0 1.766469 -0.588539 -1.345890 4 6 0 -0.673118 -2.099098 0.624580 5 6 0 -1.555849 -1.527068 -0.226902 6 6 0 -1.913434 -0.113259 -0.142436 7 6 0 -1.113367 0.730887 0.796020 8 6 0 -0.243244 0.029962 1.735368 9 6 0 -0.023450 -1.307546 1.648250 10 1 0 -0.448603 -3.159373 0.555257 11 1 0 -2.062296 -2.124767 -0.980348 12 1 0 0.260419 0.625882 2.492379 13 1 0 0.647991 -1.797904 2.348361 14 6 0 -2.956298 0.356239 -0.863944 15 1 0 -3.314184 1.376896 -0.778666 16 1 0 -3.487403 -0.288863 -1.557586 17 6 0 -1.101791 2.083284 0.764528 18 1 0 -0.511323 2.651697 1.476195 19 1 0 -1.649303 2.654241 0.022321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469292 0.000000 3 O 1.468283 2.523417 0.000000 4 C 3.812983 4.707389 3.480823 0.000000 5 C 4.190725 4.815246 3.629155 1.353313 0.000000 6 C 4.196424 4.356078 3.900753 2.463789 1.460773 7 C 3.572476 3.459186 3.823887 2.869151 2.518039 8 C 3.177458 3.415368 3.730367 2.439578 2.828034 9 C 3.300336 4.055071 3.561692 1.447938 2.431590 10 H 4.371333 5.468660 3.889742 1.086000 2.121836 11 H 4.969848 5.646217 4.141625 2.122797 1.086928 12 H 3.390922 3.393367 4.298292 3.433028 3.915164 13 H 3.610345 4.501595 4.044879 2.192594 3.400330 14 C 5.273844 5.236050 4.840392 3.668418 2.431855 15 H 5.743266 5.428974 5.477017 4.585506 3.439359 16 H 5.936097 6.043452 5.266667 3.994871 2.652314 17 C 3.993593 3.349422 4.451900 4.206622 3.771438 18 H 4.084316 3.242601 4.863293 4.829232 4.631808 19 H 4.643824 3.869250 4.904601 4.889774 4.189772 6 7 8 9 10 6 C 0.000000 7 C 1.494453 0.000000 8 C 2.517180 1.459721 0.000000 9 C 2.864423 2.463620 1.358243 0.000000 10 H 3.451278 3.953986 3.406860 2.191952 0.000000 11 H 2.184129 3.494382 3.914961 3.425532 2.456114 12 H 3.494885 2.185394 1.087135 2.128680 4.310837 13 H 3.950063 3.450642 2.123948 1.086941 2.504265 14 C 1.352245 2.508433 3.771411 4.204865 4.545568 15 H 2.141833 2.782186 4.191094 4.891327 5.528892 16 H 2.123879 3.495053 4.633547 4.828464 4.683827 17 C 2.511205 1.352813 2.428120 3.666266 5.287335 18 H 3.497265 2.124760 2.648118 3.992897 5.883927 19 H 2.784954 2.141291 3.434876 4.580698 5.960186 11 12 13 14 15 11 H 0.000000 12 H 5.002090 0.000000 13 H 4.304974 2.458799 0.000000 14 C 2.639730 4.656703 5.286789 0.000000 15 H 3.724183 4.903218 5.962926 1.084941 0.000000 16 H 2.394718 5.593312 5.885160 1.085987 1.847018 17 C 4.655626 2.639149 4.542454 3.012275 2.788389 18 H 5.590592 2.394189 4.680132 4.089411 3.816484 19 H 4.900492 3.723233 5.523551 2.788282 2.246113 16 17 18 19 16 H 0.000000 17 C 4.087840 0.000000 18 H 5.167956 1.085457 0.000000 19 H 3.812687 1.084727 1.846281 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 16 0 -2.305941 -0.139040 0.193213 2 8 0 -2.313320 1.329950 0.164329 3 8 0 -1.784349 -0.811660 1.389616 4 6 0 0.978695 -1.992612 -0.367389 5 6 0 1.708929 -1.291817 0.530998 6 6 0 1.872802 0.156834 0.439276 7 6 0 1.034766 0.868622 -0.572872 8 6 0 0.341259 0.040811 -1.554994 9 6 0 0.302733 -1.313022 -1.452633 10 1 0 0.898476 -3.072845 -0.289547 11 1 0 2.236469 -1.803012 1.332118 12 1 0 -0.183023 0.550587 -2.359431 13 1 0 -0.241224 -1.901467 -2.186993 14 6 0 2.784914 0.776757 1.221781 15 1 0 3.003510 1.836172 1.138401 16 1 0 3.347753 0.221283 1.966112 17 6 0 0.834009 2.206456 -0.573696 18 1 0 0.224467 2.677474 -1.338428 19 1 0 1.241329 2.857956 0.191988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3395489 0.7447753 0.6494646 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.05385 -19.18104 -19.18097 -10.21043 -10.21015 Alpha occ. eigenvalues -- -10.20712 -10.20537 -10.20123 -10.19893 -10.19388 Alpha occ. eigenvalues -- -10.19256 -8.09339 -6.05730 -6.05692 -6.05193 Alpha occ. eigenvalues -- -1.10688 -1.01578 -0.86449 -0.78699 -0.77846 Alpha occ. eigenvalues -- -0.70575 -0.65321 -0.61795 -0.59739 -0.57097 Alpha occ. eigenvalues -- -0.50886 -0.48817 -0.47400 -0.46328 -0.46300 Alpha occ. eigenvalues -- -0.45941 -0.43260 -0.42505 -0.41410 -0.39448 Alpha occ. eigenvalues -- -0.37843 -0.35709 -0.34083 -0.33950 -0.32571 Alpha occ. eigenvalues -- -0.30519 -0.29173 -0.28483 -0.20056 Alpha virt. eigenvalues -- -0.10395 -0.07589 0.01602 0.03379 0.07386 Alpha virt. eigenvalues -- 0.08848 0.09302 0.11121 0.11732 0.15088 Alpha virt. eigenvalues -- 0.16054 0.16181 0.17619 0.19200 0.19911 Alpha virt. eigenvalues -- 0.23528 0.26190 0.28763 0.31407 0.32192 Alpha virt. eigenvalues -- 0.32762 0.34670 0.34828 0.39910 0.41263 Alpha virt. eigenvalues -- 0.47550 0.47793 0.49408 0.51534 0.51956 Alpha virt. eigenvalues -- 0.55543 0.56317 0.57653 0.59282 0.60741 Alpha virt. eigenvalues -- 0.61835 0.63110 0.63581 0.65367 0.65905 Alpha virt. eigenvalues -- 0.66630 0.67361 0.68721 0.71129 0.73367 Alpha virt. eigenvalues -- 0.79434 0.80389 0.81151 0.81691 0.81953 Alpha virt. eigenvalues -- 0.82643 0.82932 0.84187 0.85888 0.89682 Alpha virt. eigenvalues -- 0.91907 0.93382 0.94150 0.96449 0.96976 Alpha virt. eigenvalues -- 0.97260 1.00600 1.01946 1.03416 1.04751 Alpha virt. eigenvalues -- 1.04853 1.08100 1.09688 1.12351 1.13144 Alpha virt. eigenvalues -- 1.18023 1.19274 1.20364 1.27128 1.27467 Alpha virt. eigenvalues -- 1.29914 1.32105 1.36729 1.39534 1.46429 Alpha virt. eigenvalues -- 1.47286 1.49366 1.51238 1.52725 1.54611 Alpha virt. eigenvalues -- 1.64884 1.69776 1.71826 1.72583 1.76880 Alpha virt. eigenvalues -- 1.77680 1.78550 1.79903 1.82642 1.84669 Alpha virt. eigenvalues -- 1.87780 1.88499 1.91773 1.95788 1.96358 Alpha virt. eigenvalues -- 1.98026 2.00242 2.04592 2.05270 2.07729 Alpha virt. eigenvalues -- 2.13136 2.16853 2.19118 2.20564 2.21502 Alpha virt. eigenvalues -- 2.26405 2.28472 2.31425 2.34484 2.36601 Alpha virt. eigenvalues -- 2.37665 2.47911 2.55625 2.59667 2.60607 Alpha virt. eigenvalues -- 2.65830 2.68780 2.69700 2.77391 2.79013 Alpha virt. eigenvalues -- 2.81487 2.82337 2.93086 3.15671 3.34867 Alpha virt. eigenvalues -- 3.61814 3.66415 3.92416 4.08322 4.11325 Alpha virt. eigenvalues -- 4.14470 4.17045 4.24673 4.36128 4.40143 Alpha virt. eigenvalues -- 4.69277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.05385 -19.18104 -19.18097 -10.21043 -10.21015 1 1 S 1S 0.99612 0.00001 0.00001 -0.00001 0.00000 2 2S 0.01485 -0.00007 -0.00007 -0.00002 0.00002 3 2PX 0.00004 0.00000 -0.00001 0.00003 -0.00002 4 2PY 0.00004 -0.00001 0.00002 0.00000 0.00000 5 2PZ 0.00006 0.00002 0.00001 -0.00002 0.00002 6 3S -0.02420 0.00056 0.00061 -0.00022 0.00010 7 3PX -0.00007 0.00000 0.00013 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H -0.000116 0.000214 0.000001 0.004469 0.000245 0.004300 13 H 0.000052 -0.000008 0.000006 -0.040593 0.004434 0.000667 14 C 0.000075 -0.000003 -0.000046 0.008043 -0.078975 0.585046 15 H 0.000002 0.000000 0.000000 -0.000269 0.005214 -0.014768 16 H 0.000001 0.000000 0.000000 0.000199 -0.008198 -0.021092 17 C -0.001930 0.004384 -0.000010 -0.000418 0.010917 -0.061486 18 H 0.000130 0.000285 0.000002 0.000015 -0.000182 0.004263 19 H 0.000019 -0.000028 -0.000001 0.000017 -0.000087 -0.009313 7 8 9 10 11 12 1 S -0.001819 0.014207 0.009595 0.000019 0.000001 -0.000116 2 O -0.001324 -0.000127 -0.001226 0.000000 0.000000 0.000214 3 O 0.000950 -0.002911 -0.000396 -0.000054 0.000009 0.000001 4 C -0.031637 -0.026472 0.437287 0.358689 -0.042891 0.004469 5 C -0.013281 -0.058191 -0.022307 -0.035318 0.356807 0.000245 6 C 0.398137 -0.016044 -0.032295 0.003617 -0.040893 0.004300 7 C 4.650253 0.395136 -0.019807 0.000626 0.004457 -0.038930 8 C 0.395136 5.090457 0.550842 0.004541 0.000258 0.358629 9 C -0.019807 0.550842 4.942425 -0.043051 0.004791 -0.044870 10 H 0.000626 0.004541 -0.043051 0.582514 -0.006174 -0.000170 11 H 0.004457 0.000258 0.004791 -0.006174 0.587754 0.000016 12 H -0.038930 0.358629 -0.044870 -0.000170 0.000016 0.581073 13 H 0.003626 -0.039684 0.358426 -0.004416 -0.000178 -0.005935 14 C -0.063612 0.011338 -0.000532 -0.000213 -0.009648 -0.000119 15 H -0.009435 -0.000065 0.000015 0.000003 0.000030 -0.000009 16 H 0.004347 -0.000195 0.000021 -0.000017 0.007116 0.000002 17 C 0.586277 -0.081687 0.007606 0.000007 -0.000119 -0.009065 18 H -0.021695 -0.008433 0.000234 0.000000 0.000002 0.006914 19 H -0.015173 0.005356 -0.000276 0.000000 -0.000009 0.000024 13 14 15 16 17 18 1 S 0.000052 0.000075 0.000002 0.000001 -0.001930 0.000130 2 O -0.000008 -0.000003 0.000000 0.000000 0.004384 0.000285 3 O 0.000006 -0.000046 0.000000 0.000000 -0.000010 0.000002 4 C -0.040593 0.008043 -0.000269 0.000199 -0.000418 0.000015 5 C 0.004434 -0.078975 0.005214 -0.008198 0.010917 -0.000182 6 C 0.000667 0.585046 -0.014768 -0.021092 -0.061486 0.004263 7 C 0.003626 -0.063612 -0.009435 0.004347 0.586277 -0.021695 8 C -0.039684 0.011338 -0.000065 -0.000195 -0.081687 -0.008433 9 C 0.358426 -0.000532 0.000015 0.000021 0.007606 0.000234 10 H -0.004416 -0.000213 0.000003 -0.000017 0.000007 0.000000 11 H -0.000178 -0.009648 0.000030 0.007116 -0.000119 0.000002 12 H -0.005935 -0.000119 -0.000009 0.000002 -0.009065 0.006914 13 H 0.582780 0.000007 0.000000 0.000000 -0.000215 -0.000016 14 C 0.000007 5.297789 0.345480 0.353994 -0.031416 0.000147 15 H 0.000000 0.345480 0.550720 -0.039048 0.006504 -0.000125 16 H 0.000000 0.353994 -0.039048 0.550862 0.000170 0.000003 17 C -0.000215 -0.031416 0.006504 0.000170 5.270983 0.355564 18 H -0.000016 0.000147 -0.000125 0.000003 0.355564 0.543194 19 H 0.000003 0.006334 0.004624 -0.000124 0.346104 -0.037957 19 1 S 0.000019 2 O -0.000028 3 O -0.000001 4 C 0.000017 5 C -0.000087 6 C -0.009313 7 C -0.015173 8 C 0.005356 9 C -0.000276 10 H 0.000000 11 H -0.000009 12 H 0.000024 13 H 0.000003 14 C 0.006334 15 H 0.004624 16 H -0.000124 17 C 0.346104 18 H -0.037957 19 H 0.545459 Mulliken charges: 1 1 S 0.799626 2 O -0.448236 3 O -0.441493 4 C -0.125218 5 C -0.156066 6 C 0.189564 7 C 0.172903 8 C -0.196953 9 C -0.146481 10 H 0.139397 11 H 0.138670 12 H 0.143330 13 H 0.141044 14 C -0.423688 15 H 0.151127 16 H 0.151960 17 C -0.402170 18 H 0.157657 19 H 0.155028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.799626 2 O -0.448236 3 O -0.441493 4 C 0.014179 5 C -0.017396 6 C 0.189564 7 C 0.172903 8 C -0.053623 9 C -0.005438 14 C -0.120601 17 C -0.089486 Electronic spatial extent (au): = 1936.3992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9709 Y= -0.9310 Z= -1.6652 Tot= 2.1406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8506 YY= -66.6067 ZZ= -69.6228 XY= 3.2736 XZ= 6.7339 YZ= 1.0340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1761 YY= 1.4200 ZZ= -1.5961 XY= 3.2736 XZ= 6.7339 YZ= 1.0340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.4453 YYY= -2.7619 ZZZ= -0.1966 XYY= 4.9125 XXY= -6.1504 XXZ= 13.7780 XZZ= -5.5063 YZZ= 1.8107 YYZ= -1.1786 XYZ= -2.9437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1328.9380 YYYY= -665.6250 ZZZZ= -438.4269 XXXY= 20.2633 XXXZ= 17.4882 YYYX= 7.4731 YYYZ= 1.0141 ZZZX= 11.2825 ZZZY= -4.2375 XXYY= -358.3061 XXZZ= -295.5810 YYZZ= -186.8705 XXYZ= 1.1989 YYXZ= 13.7927 ZZXY= -8.8544 N-N= 6.679116305640D+02 E-N=-3.352365641665D+03 KE= 8.524536686112D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.053855 120.981032 2 O -19.181045 29.030873 3 O -19.180968 29.030777 4 O -10.210427 15.877960 5 O -10.210150 15.884637 6 O -10.207123 15.878578 7 O -10.205369 15.884040 8 O -10.201225 15.878327 9 O -10.198926 15.882832 10 O -10.193882 15.879371 11 O -10.192558 15.879210 12 O -8.093386 18.518164 13 O -6.057298 17.499305 14 O -6.056918 17.527223 15 O -6.051934 17.523817 16 O -1.106882 2.761994 17 O -1.015777 2.953792 18 O -0.864487 1.481079 19 O -0.786986 1.568592 20 O -0.778456 1.585954 21 O -0.705751 1.623689 22 O -0.653206 1.451261 23 O -0.617951 3.099633 24 O -0.597394 1.324984 25 O -0.570970 1.444850 26 O -0.508855 1.077897 27 O -0.488174 1.170849 28 O -0.474005 1.366674 29 O -0.463275 1.920454 30 O -0.462998 2.677347 31 O -0.459414 2.128386 32 O -0.432601 1.230315 33 O -0.425054 1.379381 34 O -0.414098 1.141557 35 O -0.394481 1.286486 36 O -0.378429 1.034830 37 O -0.357085 1.464824 38 O -0.340833 1.371324 39 O -0.339500 2.218420 40 O -0.325712 2.359636 41 O -0.305187 2.187670 42 O -0.291733 1.224143 43 O -0.284825 1.297237 44 O -0.200560 1.237427 45 V -0.103947 2.592312 46 V -0.075892 1.273861 47 V 0.016019 1.364691 48 V 0.033794 1.449025 49 V 0.073855 2.335995 50 V 0.088483 1.644231 51 V 0.093020 1.167477 52 V 0.111212 1.053485 53 V 0.117317 1.075298 54 V 0.150885 1.412873 55 V 0.160544 1.217327 56 V 0.161813 1.234141 57 V 0.176190 1.296957 58 V 0.191999 1.218217 59 V 0.199108 1.236839 60 V 0.235285 1.810300 61 V 0.261905 2.041478 62 V 0.287632 1.497975 63 V 0.314070 1.491584 64 V 0.321920 1.628428 65 V 0.327622 1.971156 66 V 0.346696 2.290265 67 V 0.348280 1.831289 68 V 0.399102 1.666826 69 V 0.412627 2.922288 70 V 0.475498 2.296883 71 V 0.477925 2.102811 72 V 0.494084 1.757782 73 V 0.515335 2.081186 74 V 0.519559 1.929090 75 V 0.555432 2.152422 76 V 0.563175 2.138502 77 V 0.576529 2.154816 78 V 0.592819 1.970090 79 V 0.607411 2.184985 80 V 0.618347 2.046342 81 V 0.631104 2.211900 82 V 0.635809 2.436146 83 V 0.653668 2.370970 84 V 0.659052 2.327640 85 V 0.666299 2.417354 86 V 0.673606 2.505356 87 V 0.687205 2.361831 88 V 0.711289 2.428118 89 V 0.733666 2.418583 90 V 0.794342 2.421086 91 V 0.803894 2.527701 92 V 0.811514 2.453370 93 V 0.816913 2.636504 94 V 0.819531 2.690891 95 V 0.826429 2.706890 96 V 0.829322 2.684803 97 V 0.841867 2.744868 98 V 0.858881 2.686980 99 V 0.896824 2.534575 100 V 0.919071 2.551956 101 V 0.933818 2.587364 102 V 0.941504 2.698474 103 V 0.964494 2.610812 104 V 0.969756 2.739092 105 V 0.972598 2.914114 106 V 1.005996 3.023287 107 V 1.019456 2.660024 108 V 1.034161 2.928802 109 V 1.047512 3.744489 110 V 1.048532 2.557544 111 V 1.080999 2.304136 112 V 1.096882 2.578229 113 V 1.123508 2.549821 114 V 1.131442 2.612727 115 V 1.180232 2.917996 116 V 1.192742 2.641849 117 V 1.203641 3.184693 118 V 1.271284 2.701222 119 V 1.274668 2.461025 120 V 1.299137 2.495774 121 V 1.321050 2.556903 122 V 1.367291 2.536098 123 V 1.395344 2.567943 124 V 1.464288 2.629822 125 V 1.472863 2.637476 126 V 1.493660 2.672458 127 V 1.512382 2.724470 128 V 1.527255 2.772587 129 V 1.546110 2.764870 130 V 1.648845 2.788094 131 V 1.697756 2.848649 132 V 1.718261 3.080566 133 V 1.725832 3.087988 134 V 1.768804 2.820533 135 V 1.776805 2.839898 136 V 1.785503 2.870168 137 V 1.799028 2.890729 138 V 1.826422 2.990367 139 V 1.846687 3.013623 140 V 1.877804 3.188623 141 V 1.884995 3.262916 142 V 1.917732 3.386404 143 V 1.957882 3.441165 144 V 1.963576 3.443261 145 V 1.980265 3.429958 146 V 2.002416 3.347252 147 V 2.045923 3.327535 148 V 2.052701 3.302172 149 V 2.077289 3.479531 150 V 2.131364 3.483606 151 V 2.168527 3.577960 152 V 2.191182 3.486562 153 V 2.205637 3.504298 154 V 2.215019 3.638966 155 V 2.264045 3.578071 156 V 2.284724 3.603377 157 V 2.314246 3.688594 158 V 2.344842 3.765301 159 V 2.366008 3.718815 160 V 2.376655 3.754878 161 V 2.479108 3.974028 162 V 2.556255 4.015641 163 V 2.596673 4.125129 164 V 2.606073 3.948376 165 V 2.658295 4.479381 166 V 2.687798 4.748649 167 V 2.696997 4.437746 168 V 2.773906 4.655709 169 V 2.790128 4.954822 170 V 2.814868 4.591892 171 V 2.823373 4.650702 172 V 2.930857 4.822623 173 V 3.156712 4.936179 174 V 3.348669 5.186709 175 V 3.618137 10.002741 176 V 3.664152 10.105717 177 V 3.924155 12.719897 178 V 4.083215 10.171939 179 V 4.113251 10.195113 180 V 4.144701 10.105465 181 V 4.170452 10.087783 182 V 4.246732 10.439869 183 V 4.361278 10.129620 184 V 4.401432 10.168939 185 V 4.692766 10.365821 Total kinetic energy from orbitals= 8.524536686112D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|16- Nov-2016|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|S,2.27252 05142,0.1773477687,-0.1999464897|O,2.0767829333,1.6335161176,-0.190982 7519|O,1.7664686042,-0.5885387131,-1.3458895732|C,-0.6731183152,-2.099 0984767,0.6245803646|C,-1.5558491135,-1.5270675454,-0.2269022435|C,-1. 9134343624,-0.1132589733,-0.1424361445|C,-1.1133668419,0.7308871059,0. 7960198136|C,-0.2432441398,0.0299619048,1.7353681774|C,-0.0234502024,- 1.30754563,1.6482497591|H,-0.4486032126,-3.15937347,0.5552566416|H,-2. 0622963412,-2.1247665278,-0.9803478785|H,0.2604187841,0.6258817039,2.4 923793076|H,0.6479909177,-1.7979041577,2.3483610844|C,-2.9562976294,0. 3562386817,-0.863944234|H,-3.3141844489,1.3768957045,-0.7786658436|H,- 3.4874027196,-0.2888634727,-1.5575858997|C,-1.1017911803,2.0832840544, 0.7645279542|H,-0.5113225919,2.6516968865,1.4761947885|H,-1.6493026545 ,2.6542410385,0.0223211674||Version=EM64W-G09RevD.01|State=1-A|HF=-858 .1980424|RMSD=5.563e-009|RMSF=5.671e-006|Dipole=-0.2797189,-0.4002755, 0.6861634|Quadrupole=1.5296048,0.3671803,-1.896785,-2.3506517,4.927871 2,0.0618304|PG=C01 [X(C8H8O2S1)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 49 minutes 46.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 13:58:25 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,2.2725205142,0.1773477687,-0.1999464897 O,0,2.0767829333,1.6335161176,-0.1909827519 O,0,1.7664686042,-0.5885387131,-1.3458895732 C,0,-0.6731183152,-2.0990984767,0.6245803646 C,0,-1.5558491135,-1.5270675454,-0.2269022435 C,0,-1.9134343624,-0.1132589733,-0.1424361445 C,0,-1.1133668419,0.7308871059,0.7960198136 C,0,-0.2432441398,0.0299619048,1.7353681774 C,0,-0.0234502024,-1.30754563,1.6482497591 H,0,-0.4486032126,-3.15937347,0.5552566416 H,0,-2.0622963412,-2.1247665278,-0.9803478785 H,0,0.2604187841,0.6258817039,2.4923793076 H,0,0.6479909177,-1.7979041577,2.3483610844 C,0,-2.9562976294,0.3562386817,-0.863944234 H,0,-3.3141844489,1.3768957045,-0.7786658436 H,0,-3.4874027196,-0.2888634727,-1.5575858997 C,0,-1.1017911803,2.0832840544,0.7645279542 H,0,-0.5113225919,2.6516968865,1.4761947885 H,0,-1.6493026545,2.6542410385,0.0223211674 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4693 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4683 calculate D2E/DX2 analytically ! ! R3 R(1,7) 3.5725 calculate D2E/DX2 analytically ! ! R4 R(1,8) 3.1775 calculate D2E/DX2 analytically ! ! R5 R(2,7) 3.4592 calculate D2E/DX2 analytically ! ! R6 R(3,5) 3.6292 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.3533 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.4479 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.086 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4608 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4945 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.3522 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4597 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.3528 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3582 calculate D2E/DX2 analytically ! ! R17 R(8,12) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0849 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.086 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0855 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0847 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.412 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 86.3752 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 88.3814 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 100.2699 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 102.1088 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 120.4253 calculate D2E/DX2 analytically ! ! A7 A(5,4,10) 120.4883 calculate D2E/DX2 analytically ! ! A8 A(9,4,10) 119.0844 calculate D2E/DX2 analytically ! ! A9 A(3,5,4) 72.9134 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 89.5204 calculate D2E/DX2 analytically ! ! A11 A(3,5,11) 110.7949 calculate D2E/DX2 analytically ! ! A12 A(4,5,6) 122.1671 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 120.5061 calculate D2E/DX2 analytically ! ! A14 A(6,5,11) 117.2737 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 116.869 calculate D2E/DX2 analytically ! ! A16 A(5,6,14) 119.6018 calculate D2E/DX2 analytically ! ! A17 A(7,6,14) 123.4915 calculate D2E/DX2 analytically ! ! A18 A(1,7,6) 104.1704 calculate D2E/DX2 analytically ! ! A19 A(1,7,17) 98.0651 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 117.5122 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 76.0651 calculate D2E/DX2 analytically ! ! A22 A(2,7,17) 74.0148 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 116.8715 calculate D2E/DX2 analytically ! ! A24 A(6,7,17) 123.686 calculate D2E/DX2 analytically ! ! A25 A(8,7,17) 119.3346 calculate D2E/DX2 analytically ! ! A26 A(1,8,9) 83.0206 calculate D2E/DX2 analytically ! ! A27 A(1,8,12) 91.827 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 121.8726 calculate D2E/DX2 analytically ! ! A29 A(7,8,12) 117.455 calculate D2E/DX2 analytically ! ! A30 A(9,8,12) 120.6292 calculate D2E/DX2 analytically ! ! A31 A(4,9,8) 120.7351 calculate D2E/DX2 analytically ! ! A32 A(4,9,13) 119.0728 calculate D2E/DX2 analytically ! ! A33 A(8,9,13) 120.1919 calculate D2E/DX2 analytically ! ! A34 A(6,14,15) 122.6214 calculate D2E/DX2 analytically ! ! A35 A(6,14,16) 120.7781 calculate D2E/DX2 analytically ! ! A36 A(15,14,16) 116.5968 calculate D2E/DX2 analytically ! ! A37 A(7,17,18) 120.8568 calculate D2E/DX2 analytically ! ! A38 A(7,17,19) 122.5345 calculate D2E/DX2 analytically ! ! A39 A(18,17,19) 116.5864 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -92.176 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,5) -21.7784 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,5) -0.7453 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,6) 6.8147 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,17) -121.0313 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) 178.372 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,12) -60.9882 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 60.1397 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,12) -179.2204 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,4) -62.3478 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 61.678 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,11) -179.1777 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,3) 77.0047 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,6) -1.2437 calculate D2E/DX2 analytically ! ! D15 D(9,4,5,11) -178.5186 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,3) -103.5233 calculate D2E/DX2 analytically ! ! D17 D(10,4,5,6) 178.2282 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,11) 0.9533 calculate D2E/DX2 analytically ! ! D19 D(5,4,9,8) -2.8659 calculate D2E/DX2 analytically ! ! D20 D(5,4,9,13) 177.3044 calculate D2E/DX2 analytically ! ! D21 D(10,4,9,8) 177.6548 calculate D2E/DX2 analytically ! ! D22 D(10,4,9,13) -2.1748 calculate D2E/DX2 analytically ! ! D23 D(3,5,6,7) -60.5354 calculate D2E/DX2 analytically ! ! D24 D(3,5,6,14) 121.6199 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 8.832 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,14) -169.0126 calculate D2E/DX2 analytically ! ! D27 D(11,5,6,7) -173.8094 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,14) 8.3459 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,1) 53.9708 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,2) 75.4711 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -12.2087 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,17) 163.9819 calculate D2E/DX2 analytically ! ! D33 D(14,6,7,1) -128.2764 calculate D2E/DX2 analytically ! ! D34 D(14,6,7,2) -106.776 calculate D2E/DX2 analytically ! ! D35 D(14,6,7,8) 165.5441 calculate D2E/DX2 analytically ! ! D36 D(14,6,7,17) -18.2653 calculate D2E/DX2 analytically ! ! D37 D(5,6,14,15) 174.9758 calculate D2E/DX2 analytically ! ! D38 D(5,6,14,16) -4.3006 calculate D2E/DX2 analytically ! ! D39 D(7,6,14,15) -2.7187 calculate D2E/DX2 analytically ! ! D40 D(7,6,14,16) 178.0049 calculate D2E/DX2 analytically ! ! D41 D(2,7,8,9) -105.234 calculate D2E/DX2 analytically ! ! D42 D(2,7,8,12) 72.3887 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,9) 8.8348 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,12) -173.5426 calculate D2E/DX2 analytically ! ! D45 D(17,7,8,9) -167.5294 calculate D2E/DX2 analytically ! ! D46 D(17,7,8,12) 10.0932 calculate D2E/DX2 analytically ! ! D47 D(1,7,17,18) -67.6212 calculate D2E/DX2 analytically ! ! D48 D(1,7,17,19) 110.6028 calculate D2E/DX2 analytically ! ! D49 D(2,7,17,18) -67.9362 calculate D2E/DX2 analytically ! ! D50 D(2,7,17,19) 110.2878 calculate D2E/DX2 analytically ! ! D51 D(6,7,17,18) 179.3248 calculate D2E/DX2 analytically ! ! D52 D(6,7,17,19) -2.4512 calculate D2E/DX2 analytically ! ! D53 D(8,7,17,18) -4.5733 calculate D2E/DX2 analytically ! ! D54 D(8,7,17,19) 173.6507 calculate D2E/DX2 analytically ! ! D55 D(1,8,9,4) -90.8126 calculate D2E/DX2 analytically ! ! D56 D(1,8,9,13) 89.0152 calculate D2E/DX2 analytically ! ! D57 D(7,8,9,4) -1.2496 calculate D2E/DX2 analytically ! ! D58 D(7,8,9,13) 178.5782 calculate D2E/DX2 analytically ! ! D59 D(12,8,9,4) -178.7979 calculate D2E/DX2 analytically ! ! D60 D(12,8,9,13) 1.0299 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 16 0 2.272521 0.177348 -0.199946 2 8 0 2.076783 1.633516 -0.190983 3 8 0 1.766469 -0.588539 -1.345890 4 6 0 -0.673118 -2.099098 0.624580 5 6 0 -1.555849 -1.527068 -0.226902 6 6 0 -1.913434 -0.113259 -0.142436 7 6 0 -1.113367 0.730887 0.796020 8 6 0 -0.243244 0.029962 1.735368 9 6 0 -0.023450 -1.307546 1.648250 10 1 0 -0.448603 -3.159373 0.555257 11 1 0 -2.062296 -2.124767 -0.980348 12 1 0 0.260419 0.625882 2.492379 13 1 0 0.647991 -1.797904 2.348361 14 6 0 -2.956298 0.356239 -0.863944 15 1 0 -3.314184 1.376896 -0.778666 16 1 0 -3.487403 -0.288863 -1.557586 17 6 0 -1.101791 2.083284 0.764528 18 1 0 -0.511323 2.651697 1.476195 19 1 0 -1.649303 2.654241 0.022321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.469292 0.000000 3 O 1.468283 2.523417 0.000000 4 C 3.812983 4.707389 3.480823 0.000000 5 C 4.190725 4.815246 3.629155 1.353313 0.000000 6 C 4.196424 4.356078 3.900753 2.463789 1.460773 7 C 3.572476 3.459186 3.823887 2.869151 2.518039 8 C 3.177458 3.415368 3.730367 2.439578 2.828034 9 C 3.300336 4.055071 3.561692 1.447938 2.431590 10 H 4.371333 5.468660 3.889742 1.086000 2.121836 11 H 4.969848 5.646217 4.141625 2.122797 1.086928 12 H 3.390922 3.393367 4.298292 3.433028 3.915164 13 H 3.610345 4.501595 4.044879 2.192594 3.400330 14 C 5.273844 5.236050 4.840392 3.668418 2.431855 15 H 5.743266 5.428974 5.477017 4.585506 3.439359 16 H 5.936097 6.043452 5.266667 3.994871 2.652314 17 C 3.993593 3.349422 4.451900 4.206622 3.771438 18 H 4.084316 3.242601 4.863293 4.829232 4.631808 19 H 4.643824 3.869250 4.904601 4.889774 4.189772 6 7 8 9 10 6 C 0.000000 7 C 1.494453 0.000000 8 C 2.517180 1.459721 0.000000 9 C 2.864423 2.463620 1.358243 0.000000 10 H 3.451278 3.953986 3.406860 2.191952 0.000000 11 H 2.184129 3.494382 3.914961 3.425532 2.456114 12 H 3.494885 2.185394 1.087135 2.128680 4.310837 13 H 3.950063 3.450642 2.123948 1.086941 2.504265 14 C 1.352245 2.508433 3.771411 4.204865 4.545568 15 H 2.141833 2.782186 4.191094 4.891327 5.528892 16 H 2.123879 3.495053 4.633547 4.828464 4.683827 17 C 2.511205 1.352813 2.428120 3.666266 5.287335 18 H 3.497265 2.124760 2.648118 3.992897 5.883927 19 H 2.784954 2.141291 3.434876 4.580698 5.960186 11 12 13 14 15 11 H 0.000000 12 H 5.002090 0.000000 13 H 4.304974 2.458799 0.000000 14 C 2.639730 4.656703 5.286789 0.000000 15 H 3.724183 4.903218 5.962926 1.084941 0.000000 16 H 2.394718 5.593312 5.885160 1.085987 1.847018 17 C 4.655626 2.639149 4.542454 3.012275 2.788389 18 H 5.590592 2.394189 4.680132 4.089411 3.816484 19 H 4.900492 3.723233 5.523551 2.788282 2.246113 16 17 18 19 16 H 0.000000 17 C 4.087840 0.000000 18 H 5.167956 1.085457 0.000000 19 H 3.812687 1.084727 1.846281 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 16 0 -2.305941 -0.139040 0.193213 2 8 0 -2.313320 1.329950 0.164329 3 8 0 -1.784349 -0.811660 1.389616 4 6 0 0.978695 -1.992612 -0.367389 5 6 0 1.708929 -1.291817 0.530998 6 6 0 1.872802 0.156834 0.439276 7 6 0 1.034766 0.868622 -0.572872 8 6 0 0.341259 0.040811 -1.554994 9 6 0 0.302733 -1.313022 -1.452633 10 1 0 0.898476 -3.072845 -0.289547 11 1 0 2.236469 -1.803012 1.332118 12 1 0 -0.183023 0.550587 -2.359431 13 1 0 -0.241224 -1.901467 -2.186993 14 6 0 2.784914 0.776757 1.221781 15 1 0 3.003510 1.836172 1.138401 16 1 0 3.347753 0.221283 1.966112 17 6 0 0.834009 2.206456 -0.573696 18 1 0 0.224467 2.677474 -1.338428 19 1 0 1.241329 2.857956 0.191988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3395489 0.7447753 0.6494646 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 -4.357596226149 -0.262747023989 0.365119129649 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S1 Shell 2 SP 6 bf 2 - 5 -4.357596226149 -0.262747023989 0.365119129649 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S1 Shell 3 SP 3 bf 6 - 9 -4.357596226149 -0.262747023989 0.365119129649 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S1 Shell 4 SP 1 bf 10 - 13 -4.357596226149 -0.262747023989 0.365119129649 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -4.357596226149 -0.262747023989 0.365119129649 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 -4.371541295846 2.513241424265 0.310536845696 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O2 Shell 7 SP 3 bf 21 - 24 -4.371541295846 2.513241424265 0.310536845696 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O2 Shell 8 SP 1 bf 25 - 28 -4.371541295846 2.513241424265 0.310536845696 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 -4.371541295846 2.513241424265 0.310536845696 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 -3.371930232784 -1.533815510092 2.625992794347 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O3 Shell 11 SP 3 bf 36 - 39 -3.371930232784 -1.533815510092 2.625992794347 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O3 Shell 12 SP 1 bf 40 - 43 -3.371930232784 -1.533815510092 2.625992794347 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 -3.371930232784 -1.533815510092 2.625992794347 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 1.849466193584 -3.765491879477 -0.694265473424 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 15 SP 3 bf 51 - 54 1.849466193584 -3.765491879477 -0.694265473424 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 16 SP 1 bf 55 - 58 1.849466193584 -3.765491879477 -0.694265473424 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 1.849466193584 -3.765491879477 -0.694265473424 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 3.229407984098 -2.441179729299 1.003440332160 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 19 SP 3 bf 66 - 69 3.229407984098 -2.441179729299 1.003440332160 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 20 SP 1 bf 70 - 73 3.229407984098 -2.441179729299 1.003440332160 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 3.229407984098 -2.441179729299 1.003440332160 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 3.539082798817 0.296373604504 0.830111478453 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 23 SP 3 bf 81 - 84 3.539082798817 0.296373604504 0.830111478453 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 24 SP 1 bf 85 - 88 3.539082798817 0.296373604504 0.830111478453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 3.539082798817 0.296373604504 0.830111478453 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 1.955424165160 1.641457304311 -1.082571590148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 27 SP 3 bf 96 - 99 1.955424165160 1.641457304311 -1.082571590148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 28 SP 1 bf 100 - 103 1.955424165160 1.641457304311 -1.082571590148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 1.955424165160 1.641457304311 -1.082571590148 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 30 S 6 bf 110 - 110 0.644886037104 0.077121512364 -2.938511995177 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 31 SP 3 bf 111 - 114 0.644886037104 0.077121512364 -2.938511995177 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 32 SP 1 bf 115 - 118 0.644886037104 0.077121512364 -2.938511995177 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 33 D 1 bf 119 - 124 0.644886037104 0.077121512364 -2.938511995177 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 34 S 6 bf 125 - 125 0.572081528549 -2.481251894919 -2.745079412345 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 35 SP 3 bf 126 - 129 0.572081528549 -2.481251894919 -2.745079412345 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 36 SP 1 bf 130 - 133 0.572081528549 -2.481251894919 -2.745079412345 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 37 D 1 bf 134 - 139 0.572081528549 -2.481251894919 -2.745079412345 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 38 S 3 bf 140 - 140 1.697873833989 -5.806834677287 -0.547165209473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 39 S 1 bf 141 - 141 1.697873833989 -5.806834677287 -0.547165209473 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 40 S 3 bf 142 - 142 4.226313574220 -3.407199262360 2.517338823292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 41 S 1 bf 143 - 143 4.226313574220 -3.407199262360 2.517338823292 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 S 3 bf 144 - 144 -0.345863294569 1.040458102002 -4.458678555414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 43 S 1 bf 145 - 145 -0.345863294569 1.040458102002 -4.458678555414 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 146 - 146 -0.455846490727 -3.593252568025 -4.132818311543 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 45 S 1 bf 147 - 147 -0.455846490727 -3.593252568025 -4.132818311543 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 5.262724362930 1.467857853055 2.308830977068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 47 SP 3 bf 149 - 152 5.262724362930 1.467857853055 2.308830977068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 48 SP 1 bf 153 - 156 5.262724362930 1.467857853055 2.308830977068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 5.262724362930 1.467857853055 2.308830977068 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 5.675810862085 3.469861681992 2.151265549879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 164 - 164 5.675810862085 3.469861681992 2.151265549879 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 6.326335739598 0.418164614840 3.715413772254 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 53 S 1 bf 166 - 166 6.326335739598 0.418164614840 3.715413772254 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 1.576049479635 4.169596895108 -1.084127660359 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 55 SP 3 bf 168 - 171 1.576049479635 4.169596895108 -1.084127660359 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 56 SP 1 bf 172 - 175 1.576049479635 4.169596895108 -1.084127660359 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 1.576049479635 4.169596895108 -1.084127660359 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 0.424181396994 5.059691989811 -2.529263065554 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 59 S 1 bf 183 - 183 0.424181396994 5.059691989811 -2.529263065554 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 2.345770926573 5.400753195582 0.362803864459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 61 S 1 bf 185 - 185 2.345770926573 5.400753195582 0.362803864459 0.1612777588D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.9116305640 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 5.21D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\extra_exo_reactants_B3LYPmin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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(RB3LYP) = -858.198042437 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10601765D+02 **** Warning!!: The smallest alpha delta epsilon is 0.96613051D-01 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. Keep R1 ints in memory in canonical form, NReq=151239603. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 2.76D+02 1.32D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 6.42D+01 2.30D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.15D+00 2.13D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 8.51D-03 2.87D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.74D-05 9.55D-04. 44 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.18D-08 2.37D-05. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 2.39D-11 8.66D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.95D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 341 with 60 vectors. Isotropic polarizability for W= 0.000000 115.63 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) (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) (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) (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) (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) (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 -- -89.05386 -19.18104 -19.18097 -10.21043 -10.21015 Alpha occ. eigenvalues -- -10.20712 -10.20537 -10.20122 -10.19893 -10.19388 Alpha occ. eigenvalues -- -10.19256 -8.09339 -6.05730 -6.05692 -6.05193 Alpha occ. eigenvalues -- -1.10688 -1.01578 -0.86449 -0.78699 -0.77846 Alpha occ. eigenvalues -- -0.70575 -0.65321 -0.61795 -0.59739 -0.57097 Alpha occ. eigenvalues -- -0.50886 -0.48817 -0.47400 -0.46328 -0.46300 Alpha occ. eigenvalues -- -0.45941 -0.43260 -0.42505 -0.41410 -0.39448 Alpha occ. eigenvalues -- -0.37843 -0.35709 -0.34083 -0.33950 -0.32571 Alpha occ. eigenvalues -- -0.30519 -0.29173 -0.28483 -0.20056 Alpha virt. eigenvalues -- -0.10395 -0.07589 0.01602 0.03379 0.07385 Alpha virt. eigenvalues -- 0.08848 0.09302 0.11121 0.11732 0.15088 Alpha virt. eigenvalues -- 0.16054 0.16181 0.17619 0.19200 0.19911 Alpha virt. eigenvalues -- 0.23528 0.26190 0.28763 0.31407 0.32192 Alpha virt. eigenvalues -- 0.32762 0.34670 0.34828 0.39910 0.41263 Alpha virt. eigenvalues -- 0.47550 0.47793 0.49408 0.51534 0.51956 Alpha virt. eigenvalues -- 0.55543 0.56317 0.57653 0.59282 0.60741 Alpha virt. eigenvalues -- 0.61835 0.63110 0.63581 0.65367 0.65905 Alpha virt. eigenvalues -- 0.66630 0.67361 0.68721 0.71129 0.73367 Alpha virt. eigenvalues -- 0.79434 0.80389 0.81151 0.81691 0.81953 Alpha virt. eigenvalues -- 0.82643 0.82932 0.84187 0.85888 0.89682 Alpha virt. eigenvalues -- 0.91907 0.93382 0.94150 0.96449 0.96976 Alpha virt. eigenvalues -- 0.97260 1.00600 1.01946 1.03416 1.04751 Alpha virt. eigenvalues -- 1.04853 1.08100 1.09688 1.12351 1.13144 Alpha virt. eigenvalues -- 1.18023 1.19274 1.20364 1.27128 1.27467 Alpha virt. eigenvalues -- 1.29914 1.32105 1.36729 1.39534 1.46429 Alpha virt. eigenvalues -- 1.47286 1.49366 1.51238 1.52725 1.54611 Alpha virt. eigenvalues -- 1.64884 1.69776 1.71826 1.72583 1.76880 Alpha virt. eigenvalues -- 1.77680 1.78550 1.79903 1.82642 1.84669 Alpha virt. eigenvalues -- 1.87780 1.88499 1.91773 1.95788 1.96358 Alpha virt. eigenvalues -- 1.98026 2.00242 2.04592 2.05270 2.07729 Alpha virt. eigenvalues -- 2.13136 2.16853 2.19118 2.20564 2.21502 Alpha virt. eigenvalues -- 2.26405 2.28472 2.31425 2.34484 2.36601 Alpha virt. eigenvalues -- 2.37665 2.47911 2.55625 2.59667 2.60607 Alpha virt. eigenvalues -- 2.65830 2.68780 2.69700 2.77391 2.79013 Alpha virt. eigenvalues -- 2.81487 2.82337 2.93086 3.15671 3.34867 Alpha virt. eigenvalues -- 3.61814 3.66415 3.92416 4.08322 4.11325 Alpha virt. eigenvalues -- 4.14470 4.17045 4.24673 4.36128 4.40143 Alpha virt. eigenvalues -- 4.69277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.05386 -19.18104 -19.18097 -10.21043 -10.21015 1 1 S 1S 0.99612 0.00001 0.00001 -0.00001 0.00000 2 2S 0.01485 -0.00007 -0.00007 -0.00002 0.00002 3 2PX 0.00004 0.00000 -0.00001 0.00003 -0.00002 4 2PY 0.00004 -0.00001 0.00002 0.00000 0.00000 5 2PZ 0.00006 0.00002 0.00001 -0.00002 0.00002 6 3S -0.02420 0.00056 0.00061 -0.00022 0.00010 7 3PX -0.00007 0.00000 0.00013 -0.00017 0.00009 8 3PY -0.00001 0.00029 -0.00020 0.00002 0.00001 9 3PZ 0.00002 -0.00012 0.00014 0.00018 -0.00011 10 4S 0.00283 -0.00199 -0.00217 0.00147 -0.00080 11 4PX 0.00016 -0.00020 -0.00072 0.00072 -0.00039 12 4PY -0.00002 -0.00142 0.00040 0.00039 -0.00026 13 4PZ -0.00005 -0.00007 -0.00117 0.00036 -0.00016 14 5XX 0.00854 -0.00010 -0.00007 -0.00008 0.00005 15 5YY 0.00859 0.00002 -0.00018 0.00007 -0.00002 16 5ZZ 0.00856 -0.00018 -0.00003 0.00000 0.00003 17 5XY -0.00001 0.00000 -0.00004 -0.00001 0.00001 18 5XZ 0.00002 -0.00006 0.00001 0.00009 -0.00006 19 5YZ -0.00003 0.00002 -0.00008 -0.00005 0.00002 20 2 O 1S 0.00004 0.99249 0.02590 0.00005 -0.00002 21 2S 0.00012 0.02598 0.00060 0.00024 -0.00012 22 2PX 0.00001 0.00001 -0.00003 0.00000 0.00002 23 2PY 0.00010 -0.00090 -0.00004 -0.00002 0.00001 24 2PZ 0.00000 0.00005 -0.00004 0.00002 -0.00001 25 3S -0.00019 0.01096 0.00079 -0.00123 0.00062 26 3PX -0.00003 0.00006 0.00015 -0.00011 0.00002 27 3PY -0.00015 -0.00031 -0.00019 0.00031 -0.00015 28 3PZ 0.00002 0.00002 0.00023 -0.00013 0.00005 29 4XX 0.00014 -0.00787 -0.00024 0.00017 -0.00007 30 4YY -0.00013 -0.00788 -0.00022 0.00012 -0.00006 31 4ZZ 0.00014 -0.00787 -0.00028 0.00016 -0.00006 32 4XY 0.00000 -0.00001 -0.00001 0.00001 -0.00001 33 4XZ 0.00000 0.00001 -0.00003 0.00000 0.00000 34 4YZ 0.00000 -0.00001 0.00000 0.00002 -0.00001 35 3 O 1S 0.00005 -0.02593 0.99248 0.00007 -0.00004 36 2S 0.00013 -0.00074 0.02596 0.00028 -0.00015 37 2PX 0.00004 -0.00002 -0.00033 0.00000 -0.00001 38 2PY -0.00004 -0.00005 0.00045 0.00004 -0.00003 39 2PZ 0.00008 -0.00001 -0.00071 -0.00002 0.00001 40 3S -0.00026 0.00017 0.01104 -0.00138 0.00073 41 3PX -0.00008 0.00003 -0.00006 0.00001 0.00002 42 3PY 0.00007 0.00032 0.00020 -0.00032 0.00019 43 3PZ -0.00009 -0.00004 -0.00030 0.00029 -0.00014 44 4XX 0.00012 0.00019 -0.00789 0.00021 -0.00012 45 4YY 0.00009 0.00014 -0.00787 0.00017 -0.00010 46 4ZZ -0.00004 0.00019 -0.00788 0.00017 -0.00009 47 4XY 0.00005 -0.00001 0.00000 0.00002 -0.00001 48 4XZ -0.00009 -0.00001 0.00000 0.00000 0.00000 49 4YZ 0.00011 -0.00003 -0.00001 0.00004 -0.00002 50 4 C 1S 0.00001 0.00000 0.00001 0.00027 0.00054 51 2S 0.00003 0.00002 0.00004 -0.00008 0.00017 52 2PX -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 53 2PY 0.00001 0.00000 0.00002 -0.00005 0.00000 54 2PZ 0.00001 0.00000 0.00003 -0.00001 -0.00001 55 3S -0.00013 -0.00013 -0.00036 0.00033 -0.00397 56 3PX 0.00001 0.00000 0.00011 0.00006 -0.00019 57 3PY -0.00008 -0.00008 -0.00018 0.00015 -0.00227 58 3PZ -0.00003 -0.00002 0.00003 -0.00001 0.00002 59 4XX 0.00003 0.00001 0.00003 -0.00001 0.00004 60 4YY 0.00003 0.00000 0.00002 0.00002 0.00004 61 4ZZ 0.00002 0.00001 0.00004 0.00000 0.00004 62 4XY 0.00000 0.00000 0.00000 0.00001 0.00002 63 4XZ 0.00000 0.00000 -0.00002 0.00005 -0.00001 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 65 5 C 1S 0.00000 0.00000 0.00001 0.01126 0.01464 66 2S -0.00001 0.00000 0.00002 0.00031 0.00042 67 2PX -0.00001 0.00000 -0.00004 0.00003 -0.00001 68 2PY 0.00000 0.00000 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-0.00623 -0.00125 176 4XX 0.00000 0.00000 0.00001 0.00001 0.00001 177 4YY 0.00000 0.00000 -0.00001 -0.00002 0.00000 178 4ZZ 0.00000 0.00000 0.00003 0.00005 0.00000 179 4XY 0.00000 0.00000 -0.00002 0.00000 0.00001 180 4XZ 0.00000 0.00000 0.00001 0.00001 0.00000 181 4YZ 0.00000 0.00000 -0.00001 -0.00004 0.00001 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00001 -0.00001 0.00006 0.00004 0.00015 184 19 H 1S -0.00001 0.00000 0.00023 0.00049 -0.00068 185 2S 0.00009 -0.00003 0.00287 0.00354 -0.00120 156 157 158 159 160 156 3PZ 0.13096 157 4XX 0.00000 0.00083 158 4YY 0.00000 -0.00013 0.00149 159 4ZZ 0.00000 0.00006 -0.00012 0.00087 160 4XY 0.00000 0.00000 0.00000 0.00000 0.00067 161 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 162 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 15 H 1S 0.00000 -0.00092 0.00663 -0.00094 0.00055 164 2S -0.00018 -0.00170 0.00534 -0.00211 0.00012 165 16 H 1S 0.02620 -0.00026 -0.00055 0.00110 0.00134 166 2S 0.02367 0.00023 -0.00159 0.00198 0.00030 167 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 168 2S 0.00006 0.00000 0.00000 0.00000 0.00000 169 2PX -0.00160 0.00000 0.00000 0.00000 0.00000 170 2PY -0.00011 0.00000 0.00000 0.00000 0.00000 171 2PZ 0.00084 0.00000 0.00000 0.00000 0.00000 172 3S -0.00152 -0.00002 0.00004 -0.00001 0.00000 173 3PX -0.00792 0.00002 0.00001 -0.00001 0.00000 174 3PY -0.00114 -0.00002 0.00004 -0.00003 -0.00001 175 3PZ 0.00251 -0.00002 -0.00001 0.00001 0.00002 176 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 177 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 178 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 179 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 181 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S -0.00012 0.00000 0.00000 0.00000 0.00000 184 19 H 1S 0.00024 0.00000 0.00000 0.00000 0.00000 185 2S 0.00025 0.00000 0.00002 -0.00003 -0.00001 161 162 163 164 165 161 4XZ 0.00069 162 4YZ 0.00000 0.00074 163 15 H 1S 0.00002 0.00008 0.21442 164 2S 0.00001 0.00000 0.10269 0.13092 165 16 H 1S 0.00167 0.00206 -0.00051 -0.00772 0.21389 166 2S 0.00026 0.00038 -0.00775 -0.02307 0.10327 167 17 C 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 168 2S 0.00000 0.00000 0.00000 0.00011 0.00000 169 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 170 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 171 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 172 3S -0.00002 0.00000 0.00023 0.00292 0.00000 173 3PX 0.00000 0.00002 0.00007 0.00321 0.00000 174 3PY -0.00002 0.00000 0.00018 0.00064 0.00000 175 3PZ 0.00000 -0.00001 -0.00017 -0.00118 0.00000 176 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 178 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 183 2S 0.00000 0.00000 0.00000 -0.00012 0.00000 184 19 H 1S 0.00000 0.00000 -0.00001 0.00049 0.00000 185 2S 0.00000 0.00000 0.00045 0.00370 -0.00001 166 167 168 169 170 166 2S 0.13042 167 17 C 1S 0.00000 2.05332 168 2S 0.00000 -0.01397 0.32321 169 2PX 0.00001 0.00000 0.00000 0.35416 170 2PY -0.00001 0.00000 0.00000 0.00000 0.42400 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00007 -0.03282 0.24347 0.00000 0.00000 173 3PX 0.00018 0.00000 0.00000 0.12398 0.00000 174 3PY -0.00012 0.00000 0.00000 0.00000 0.10694 175 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00117 -0.00677 0.00000 0.00000 177 4YY 0.00000 -0.00152 0.00049 0.00000 0.00000 178 4ZZ 0.00000 -0.00147 -0.00112 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 -0.00202 0.03297 0.03116 0.01827 183 2S 0.00000 -0.00125 0.01703 0.01798 0.01026 184 19 H 1S 0.00000 -0.00202 0.03271 0.01419 0.03554 185 2S -0.00012 -0.00115 0.01585 0.00892 0.02048 171 172 173 174 175 171 2PZ 0.39365 172 3S 0.00000 0.33350 173 3PX 0.00000 0.00000 0.14882 174 3PY 0.00000 0.00000 0.00000 0.09079 175 3PZ 0.10909 0.00000 0.00000 0.00000 0.10622 176 4XX 0.00000 -0.00544 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00147 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00199 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.04922 0.03315 0.01669 0.01186 0.02617 183 2S 0.02888 0.00999 0.01480 0.00983 0.02363 184 19 H 1S 0.04949 0.03100 0.00714 0.02256 0.02582 185 2S 0.02798 0.00184 0.00751 0.01992 0.02120 176 177 178 179 180 176 4XX 0.00058 177 4YY -0.00004 0.00070 178 4ZZ 0.00014 -0.00008 0.00070 179 4XY 0.00000 0.00000 0.00000 0.00087 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00076 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00016 -0.00096 0.00137 0.00090 0.00226 183 2S 0.00088 -0.00174 0.00151 0.00019 0.00032 184 19 H 1S -0.00052 -0.00019 0.00121 0.00099 0.00096 185 2S -0.00043 -0.00019 0.00135 0.00023 0.00009 181 182 183 184 185 181 4YZ 0.00132 182 18 H 1S 0.00168 0.21406 183 2S 0.00039 0.10147 0.12619 184 19 H 1S 0.00299 -0.00051 -0.00760 0.21452 185 2S 0.00062 -0.00758 -0.02228 0.10156 0.12782 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98944 3 2PX 1.98847 4 2PY 1.98831 5 2PZ 1.98905 6 3S 1.47593 7 3PX 0.80988 8 3PY 0.83205 9 3PZ 0.89397 10 4S 0.47050 11 4PX 0.23395 12 4PY 0.08434 13 4PZ 0.15270 14 5XX 0.00175 15 5YY 0.05066 16 5ZZ 0.02296 17 5XY 0.07136 18 5XZ 0.03607 19 5YZ 0.11033 20 2 O 1S 1.99286 21 2S 0.94106 22 2PX 0.89391 23 2PY 0.90312 24 2PZ 1.02397 25 3S 0.97577 26 3PX 0.62517 27 3PY 0.39400 28 3PZ 0.68001 29 4XX -0.00737 30 4YY 0.01662 31 4ZZ -0.00989 32 4XY 0.01022 33 4XZ 0.00007 34 4YZ 0.00871 35 3 O 1S 1.99286 36 2S 0.94198 37 2PX 0.87811 38 2PY 1.00170 39 2PZ 0.94095 40 3S 0.97357 41 3PX 0.58554 42 3PY 0.62041 43 3PZ 0.48733 44 4XX -0.00305 45 4YY -0.00410 46 4ZZ 0.00825 47 4XY 0.00327 48 4XZ 0.00701 49 4YZ 0.00768 50 4 C 1S 1.99189 51 2S 0.70964 52 2PX 0.63454 53 2PY 0.75060 54 2PZ 0.69215 55 3S 0.51077 56 3PX 0.34203 57 3PY 0.22879 58 3PZ 0.25487 59 4XX -0.01545 60 4YY 0.01438 61 4ZZ -0.00726 62 4XY 0.00497 63 4XZ 0.00561 64 4YZ 0.00769 65 5 C 1S 1.99191 66 2S 0.71396 67 2PX 0.63248 68 2PY 0.73728 69 2PZ 0.69468 70 3S 0.52367 71 3PX 0.34896 72 3PY 0.21981 73 3PZ 0.28229 74 4XX -0.01298 75 4YY 0.00280 76 4ZZ -0.00177 77 4XY 0.00742 78 4XZ 0.00579 79 4YZ 0.00975 80 6 C 1S 1.99190 81 2S 0.71552 82 2PX 0.66916 83 2PY 0.74080 84 2PZ 0.66229 85 3S 0.45519 86 3PX 0.21654 87 3PY 0.12050 88 3PZ 0.23077 89 4XX -0.00919 90 4YY 0.00200 91 4ZZ -0.00868 92 4XY 0.00872 93 4XZ 0.00614 94 4YZ 0.00878 95 7 C 1S 1.99196 96 2S 0.71336 97 2PX 0.63300 98 2PY 0.77518 99 2PZ 0.66687 100 3S 0.46335 101 3PX 0.28746 102 3PY 0.06384 103 3PZ 0.22495 104 4XX -0.01431 105 4YY 0.00234 106 4ZZ -0.00859 107 4XY 0.01024 108 4XZ 0.00522 109 4YZ 0.01223 110 8 C 1S 1.99207 111 2S 0.70876 112 2PX 0.61340 113 2PY 0.77227 114 2PZ 0.68019 115 3S 0.55456 116 3PX 0.36399 117 3PY 0.19862 118 3PZ 0.30354 119 4XX -0.01576 120 4YY 0.00231 121 4ZZ -0.00300 122 4XY 0.00893 123 4XZ 0.00516 124 4YZ 0.01190 125 9 C 1S 1.99200 126 2S 0.71009 127 2PX 0.61410 128 2PY 0.76882 129 2PZ 0.68404 130 3S 0.53351 131 3PX 0.35904 132 3PY 0.18650 133 3PZ 0.28886 134 4XX -0.01516 135 4YY 0.00292 136 4ZZ -0.00360 137 4XY 0.00849 138 4XZ 0.00536 139 4YZ 0.01151 140 10 H 1S 0.53217 141 2S 0.32843 142 11 H 1S 0.53251 143 2S 0.32882 144 12 H 1S 0.53145 145 2S 0.32522 146 13 H 1S 0.53192 147 2S 0.32704 148 14 C 1S 1.99170 149 2S 0.70397 150 2PX 0.65882 151 2PY 0.73725 152 2PZ 0.66110 153 3S 0.62253 154 3PX 0.37631 155 3PY 0.30186 156 3PZ 0.35782 157 4XX -0.00967 158 4YY 0.01245 159 4ZZ -0.00762 160 4XY 0.00574 161 4XZ 0.00565 162 4YZ 0.00578 163 15 H 1S 0.52922 164 2S 0.31965 165 16 H 1S 0.52840 166 2S 0.31964 167 17 C 1S 1.99172 168 2S 0.70655 169 2PX 0.60544 170 2PY 0.76258 171 2PZ 0.68532 172 3S 0.61955 173 3PX 0.39638 174 3PY 0.27381 175 3PZ 0.34825 176 4XX -0.01464 177 4YY 0.00557 178 4ZZ -0.00064 179 4XY 0.00711 180 4XZ 0.00453 181 4YZ 0.01064 182 18 H 1S 0.52830 183 2S 0.31404 184 19 H 1S 0.52918 185 2S 0.31579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.698762 0.237930 0.246884 -0.002675 -0.000812 0.000051 2 O 0.237930 8.246050 -0.037876 0.000072 0.000001 -0.000109 3 O 0.246884 -0.037876 8.231845 0.001286 0.002071 -0.000267 4 C -0.002675 0.000072 0.001286 4.899707 0.576726 -0.016336 5 C -0.000812 0.000001 0.002071 0.576726 5.010950 0.406054 6 C 0.000051 -0.000109 -0.000267 -0.016336 0.406054 4.620904 7 C -0.001819 -0.001324 0.000950 -0.031637 -0.013281 0.398137 8 C 0.014207 -0.000127 -0.002911 -0.026472 -0.058191 -0.016044 9 C 0.009595 -0.001226 -0.000396 0.437287 -0.022307 -0.032295 10 H 0.000019 0.000000 -0.000054 0.358689 -0.035318 0.003617 11 H 0.000001 0.000000 0.000009 -0.042891 0.356807 -0.040893 12 H -0.000116 0.000214 0.000001 0.004469 0.000245 0.004300 13 H 0.000052 -0.000008 0.000006 -0.040593 0.004434 0.000667 14 C 0.000075 -0.000003 -0.000046 0.008043 -0.078975 0.585046 15 H 0.000002 0.000000 0.000000 -0.000269 0.005214 -0.014768 16 H 0.000001 0.000000 0.000000 0.000199 -0.008198 -0.021092 17 C -0.001930 0.004384 -0.000010 -0.000418 0.010917 -0.061486 18 H 0.000130 0.000285 0.000002 0.000015 -0.000182 0.004263 19 H 0.000019 -0.000028 -0.000001 0.000017 -0.000087 -0.009313 7 8 9 10 11 12 1 S -0.001819 0.014207 0.009595 0.000019 0.000001 -0.000116 2 O -0.001324 -0.000127 -0.001226 0.000000 0.000000 0.000214 3 O 0.000950 -0.002911 -0.000396 -0.000054 0.000009 0.000001 4 C -0.031637 -0.026472 0.437287 0.358689 -0.042891 0.004469 5 C -0.013281 -0.058191 -0.022307 -0.035318 0.356807 0.000245 6 C 0.398137 -0.016044 -0.032295 0.003617 -0.040893 0.004300 7 C 4.650254 0.395136 -0.019807 0.000626 0.004457 -0.038930 8 C 0.395136 5.090457 0.550842 0.004541 0.000258 0.358629 9 C -0.019807 0.550842 4.942425 -0.043051 0.004791 -0.044870 10 H 0.000626 0.004541 -0.043051 0.582514 -0.006174 -0.000170 11 H 0.004457 0.000258 0.004791 -0.006174 0.587754 0.000016 12 H -0.038930 0.358629 -0.044870 -0.000170 0.000016 0.581073 13 H 0.003626 -0.039684 0.358426 -0.004416 -0.000178 -0.005935 14 C -0.063612 0.011338 -0.000532 -0.000213 -0.009648 -0.000119 15 H -0.009435 -0.000065 0.000015 0.000003 0.000030 -0.000009 16 H 0.004347 -0.000195 0.000021 -0.000017 0.007116 0.000002 17 C 0.586277 -0.081687 0.007606 0.000007 -0.000119 -0.009065 18 H -0.021695 -0.008433 0.000234 0.000000 0.000002 0.006914 19 H -0.015173 0.005356 -0.000276 0.000000 -0.000009 0.000024 13 14 15 16 17 18 1 S 0.000052 0.000075 0.000002 0.000001 -0.001930 0.000130 2 O -0.000008 -0.000003 0.000000 0.000000 0.004384 0.000285 3 O 0.000006 -0.000046 0.000000 0.000000 -0.000010 0.000002 4 C -0.040593 0.008043 -0.000269 0.000199 -0.000418 0.000015 5 C 0.004434 -0.078975 0.005214 -0.008198 0.010917 -0.000182 6 C 0.000667 0.585046 -0.014768 -0.021092 -0.061486 0.004263 7 C 0.003626 -0.063612 -0.009435 0.004347 0.586277 -0.021695 8 C -0.039684 0.011338 -0.000065 -0.000195 -0.081687 -0.008433 9 C 0.358426 -0.000532 0.000015 0.000021 0.007606 0.000234 10 H -0.004416 -0.000213 0.000003 -0.000017 0.000007 0.000000 11 H -0.000178 -0.009648 0.000030 0.007116 -0.000119 0.000002 12 H -0.005935 -0.000119 -0.000009 0.000002 -0.009065 0.006914 13 H 0.582780 0.000007 0.000000 0.000000 -0.000215 -0.000016 14 C 0.000007 5.297788 0.345480 0.353994 -0.031416 0.000147 15 H 0.000000 0.345480 0.550721 -0.039048 0.006504 -0.000125 16 H 0.000000 0.353994 -0.039048 0.550862 0.000170 0.000003 17 C -0.000215 -0.031416 0.006504 0.000170 5.270983 0.355564 18 H -0.000016 0.000147 -0.000125 0.000003 0.355564 0.543194 19 H 0.000003 0.006334 0.004624 -0.000124 0.346104 -0.037957 19 1 S 0.000019 2 O -0.000028 3 O -0.000001 4 C 0.000017 5 C -0.000087 6 C -0.009313 7 C -0.015173 8 C 0.005356 9 C -0.000276 10 H 0.000000 11 H -0.000009 12 H 0.000024 13 H 0.000003 14 C 0.006334 15 H 0.004624 16 H -0.000124 17 C 0.346104 18 H -0.037957 19 H 0.545459 Mulliken charges: 1 1 S 0.799625 2 O -0.448236 3 O -0.441492 4 C -0.125219 5 C -0.156065 6 C 0.189564 7 C 0.172902 8 C -0.196953 9 C -0.146481 10 H 0.139397 11 H 0.138670 12 H 0.143330 13 H 0.141044 14 C -0.423687 15 H 0.151127 16 H 0.151960 17 C -0.402170 18 H 0.157657 19 H 0.155028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.799625 2 O -0.448236 3 O -0.441492 4 C 0.014178 5 C -0.017395 6 C 0.189564 7 C 0.172902 8 C -0.053624 9 C -0.005437 14 C -0.120600 17 C -0.089486 APT charges: 1 1 S 0.921445 2 O -0.457610 3 O -0.428558 4 C -0.075282 5 C 0.059293 6 C -0.008735 7 C -0.004020 8 C -0.070376 9 C 0.017361 10 H 0.017530 11 H 0.019213 12 H 0.029019 13 H 0.023363 14 C -0.098708 15 H 0.032782 16 H 0.039474 17 C -0.099981 18 H 0.050109 19 H 0.033682 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.921445 2 O -0.457610 3 O -0.428558 4 C -0.057752 5 C 0.078506 6 C -0.008735 7 C -0.004020 8 C -0.041357 9 C 0.040724 14 C -0.026452 17 C -0.016190 Electronic spatial extent (au): = 1936.3992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9709 Y= -0.9310 Z= -1.6652 Tot= 2.1406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.8505 YY= -66.6067 ZZ= -69.6228 XY= 3.2736 XZ= 6.7339 YZ= 1.0340 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1762 YY= 1.4200 ZZ= -1.5961 XY= 3.2736 XZ= 6.7339 YZ= 1.0340 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.4452 YYY= -2.7618 ZZZ= -0.1965 XYY= 4.9125 XXY= -6.1504 XXZ= 13.7780 XZZ= -5.5063 YZZ= 1.8107 YYZ= -1.1786 XYZ= -2.9437 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1328.9377 YYYY= -665.6250 ZZZZ= -438.4268 XXXY= 20.2633 XXXZ= 17.4883 YYYX= 7.4732 YYYZ= 1.0141 ZZZX= 11.2825 ZZZY= -4.2375 XXYY= -358.3061 XXZZ= -295.5810 YYZZ= -186.8705 XXYZ= 1.1989 YYXZ= 13.7927 ZZXY= -8.8544 N-N= 6.679116305640D+02 E-N=-3.352365644840D+03 KE= 8.524536680702D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.053855 120.981032 2 O -19.181045 29.030873 3 O -19.180968 29.030777 4 O -10.210427 15.877960 5 O -10.210150 15.884636 6 O -10.207123 15.878578 7 O -10.205369 15.884040 8 O -10.201225 15.878326 9 O -10.198927 15.882833 10 O -10.193882 15.879371 11 O -10.192557 15.879210 12 O -8.093386 18.518164 13 O -6.057298 17.499305 14 O -6.056918 17.527223 15 O -6.051934 17.523817 16 O -1.106882 2.761994 17 O -1.015777 2.953792 18 O -0.864487 1.481079 19 O -0.786986 1.568592 20 O -0.778456 1.585954 21 O -0.705751 1.623689 22 O -0.653206 1.451261 23 O -0.617951 3.099633 24 O -0.597394 1.324984 25 O -0.570970 1.444850 26 O -0.508855 1.077897 27 O -0.488174 1.170849 28 O -0.474005 1.366674 29 O -0.463275 1.920447 30 O -0.462998 2.677354 31 O -0.459414 2.128386 32 O -0.432601 1.230315 33 O -0.425054 1.379381 34 O -0.414098 1.141557 35 O -0.394481 1.286486 36 O -0.378429 1.034830 37 O -0.357085 1.464824 38 O -0.340833 1.371324 39 O -0.339500 2.218420 40 O -0.325712 2.359636 41 O -0.305187 2.187671 42 O -0.291733 1.224142 43 O -0.284825 1.297238 44 O -0.200560 1.237427 45 V -0.103947 2.592312 46 V -0.075892 1.273861 47 V 0.016019 1.364691 48 V 0.033794 1.449025 49 V 0.073855 2.335995 50 V 0.088482 1.644231 51 V 0.093020 1.167477 52 V 0.111212 1.053485 53 V 0.117317 1.075298 54 V 0.150885 1.412874 55 V 0.160544 1.217325 56 V 0.161813 1.234141 57 V 0.176190 1.296957 58 V 0.191999 1.218217 59 V 0.199108 1.236839 60 V 0.235285 1.810300 61 V 0.261905 2.041478 62 V 0.287632 1.497975 63 V 0.314070 1.491584 64 V 0.321920 1.628428 65 V 0.327622 1.971156 66 V 0.346696 2.290274 67 V 0.348280 1.831280 68 V 0.399102 1.666827 69 V 0.412627 2.922287 70 V 0.475497 2.296880 71 V 0.477925 2.102815 72 V 0.494084 1.757782 73 V 0.515335 2.081186 74 V 0.519559 1.929090 75 V 0.555432 2.152423 76 V 0.563175 2.138502 77 V 0.576529 2.154816 78 V 0.592819 1.970090 79 V 0.607411 2.184986 80 V 0.618347 2.046342 81 V 0.631104 2.211900 82 V 0.635809 2.436145 83 V 0.653668 2.370970 84 V 0.659052 2.327641 85 V 0.666299 2.417354 86 V 0.673606 2.505356 87 V 0.687205 2.361831 88 V 0.711289 2.428118 89 V 0.733666 2.418583 90 V 0.794342 2.421086 91 V 0.803894 2.527701 92 V 0.811514 2.453369 93 V 0.816913 2.636504 94 V 0.819530 2.690891 95 V 0.826429 2.706890 96 V 0.829322 2.684803 97 V 0.841867 2.744868 98 V 0.858881 2.686980 99 V 0.896824 2.534575 100 V 0.919071 2.551956 101 V 0.933818 2.587363 102 V 0.941504 2.698474 103 V 0.964494 2.610812 104 V 0.969756 2.739092 105 V 0.972598 2.914114 106 V 1.005996 3.023288 107 V 1.019456 2.660024 108 V 1.034161 2.928802 109 V 1.047512 3.744491 110 V 1.048532 2.557542 111 V 1.080999 2.304136 112 V 1.096882 2.578229 113 V 1.123508 2.549821 114 V 1.131442 2.612727 115 V 1.180232 2.917996 116 V 1.192742 2.641850 117 V 1.203641 3.184692 118 V 1.271284 2.701222 119 V 1.274668 2.461025 120 V 1.299137 2.495774 121 V 1.321050 2.556903 122 V 1.367291 2.536098 123 V 1.395344 2.567943 124 V 1.464288 2.629822 125 V 1.472863 2.637476 126 V 1.493660 2.672458 127 V 1.512382 2.724470 128 V 1.527255 2.772587 129 V 1.546110 2.764870 130 V 1.648845 2.788094 131 V 1.697756 2.848649 132 V 1.718260 3.080566 133 V 1.725832 3.087988 134 V 1.768804 2.820533 135 V 1.776805 2.839898 136 V 1.785503 2.870168 137 V 1.799028 2.890729 138 V 1.826422 2.990367 139 V 1.846687 3.013623 140 V 1.877804 3.188623 141 V 1.884995 3.262916 142 V 1.917732 3.386404 143 V 1.957882 3.441165 144 V 1.963576 3.443261 145 V 1.980265 3.429958 146 V 2.002416 3.347252 147 V 2.045923 3.327535 148 V 2.052701 3.302171 149 V 2.077289 3.479531 150 V 2.131364 3.483606 151 V 2.168527 3.577959 152 V 2.191182 3.486561 153 V 2.205637 3.504298 154 V 2.215019 3.638966 155 V 2.264045 3.578071 156 V 2.284724 3.603377 157 V 2.314246 3.688594 158 V 2.344842 3.765301 159 V 2.366008 3.718815 160 V 2.376655 3.754878 161 V 2.479108 3.974028 162 V 2.556255 4.015641 163 V 2.596673 4.125129 164 V 2.606073 3.948376 165 V 2.658295 4.479381 166 V 2.687798 4.748648 167 V 2.696997 4.437747 168 V 2.773906 4.655709 169 V 2.790128 4.954822 170 V 2.814868 4.591892 171 V 2.823373 4.650702 172 V 2.930857 4.822623 173 V 3.156712 4.936179 174 V 3.348668 5.186709 175 V 3.618137 10.002741 176 V 3.664152 10.105717 177 V 3.924155 12.719897 178 V 4.083215 10.171940 179 V 4.113250 10.195113 180 V 4.144701 10.105465 181 V 4.170452 10.087783 182 V 4.246732 10.439869 183 V 4.361278 10.129620 184 V 4.401432 10.168939 185 V 4.692766 10.365821 Total kinetic energy from orbitals= 8.524536680702D+02 Exact polarizability: 125.414 2.118 128.748 26.496 -2.425 92.731 Approx polarizability: 193.549 -5.412 253.839 61.024 -16.817 169.028 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 --- -4.4385 -2.0887 -0.0020 -0.0012 0.0025 2.8429 Low frequencies --- 22.1999 32.5974 58.6310 Diagonal vibrational polarizability: 46.4823856 73.4096451 38.4876435 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 -- 22.1801 32.5920 58.6304 Red. masses -- 9.6519 5.7839 5.3983 Frc consts -- 0.0028 0.0036 0.0109 IR Inten -- 1.7376 0.1359 0.0495 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.02 0.04 0.12 0.02 0.06 0.00 0.14 -0.02 2 8 -0.26 -0.03 -0.34 0.10 0.02 0.10 0.14 0.14 0.09 3 8 0.29 0.40 0.17 0.27 -0.01 -0.02 -0.08 0.01 -0.06 4 6 0.07 -0.05 -0.14 -0.07 -0.01 -0.05 0.21 -0.09 -0.07 5 6 0.05 -0.09 -0.09 -0.17 0.00 0.02 0.16 -0.04 -0.06 6 6 -0.02 -0.08 0.02 -0.18 0.00 0.05 -0.02 -0.02 -0.01 7 6 -0.06 -0.04 0.09 -0.05 -0.01 -0.07 -0.11 -0.08 0.03 8 6 -0.03 0.01 0.03 0.02 -0.02 -0.11 -0.05 -0.13 0.02 9 6 0.03 0.00 -0.08 0.02 -0.02 -0.11 0.11 -0.13 -0.02 10 1 0.12 -0.06 -0.22 -0.06 -0.01 -0.06 0.35 -0.11 -0.10 11 1 0.08 -0.13 -0.13 -0.25 0.01 0.08 0.25 -0.01 -0.10 12 1 -0.06 0.05 0.07 0.09 -0.03 -0.16 -0.11 -0.16 0.04 13 1 0.05 0.03 -0.12 0.08 -0.02 -0.15 0.15 -0.17 -0.03 14 6 -0.02 -0.10 0.05 -0.31 0.01 0.19 -0.09 0.06 0.02 15 1 -0.07 -0.09 0.12 -0.32 0.02 0.24 -0.22 0.09 0.06 16 1 0.01 -0.13 0.00 -0.41 0.01 0.26 -0.02 0.10 -0.01 17 6 -0.14 -0.05 0.21 0.00 0.00 -0.16 -0.27 -0.10 0.08 18 1 -0.17 -0.01 0.26 0.09 -0.02 -0.24 -0.34 -0.15 0.11 19 1 -0.17 -0.09 0.27 -0.05 0.03 -0.15 -0.33 -0.08 0.10 4 5 6 A A A Frequencies -- 67.7333 85.0864 103.0435 Red. masses -- 5.4436 12.9347 3.8982 Frc consts -- 0.0147 0.0552 0.0244 IR Inten -- 0.5956 0.7349 3.7502 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.01 0.09 0.16 -0.11 0.01 -0.03 0.00 0.07 2 8 -0.06 -0.02 -0.01 0.59 -0.12 -0.33 0.00 0.00 0.02 3 8 -0.22 0.05 0.18 -0.26 0.02 0.28 -0.11 0.02 0.11 4 6 0.16 -0.02 -0.14 -0.10 0.05 -0.05 -0.03 0.02 0.00 5 6 0.14 -0.03 -0.13 -0.06 0.02 -0.06 -0.14 0.02 0.09 6 6 0.03 0.00 -0.01 -0.07 0.03 -0.01 -0.02 0.00 0.00 7 6 0.08 0.00 -0.06 -0.09 0.06 0.03 0.04 -0.01 -0.05 8 6 0.04 0.01 -0.03 -0.13 0.09 0.03 0.23 0.00 -0.18 9 6 0.07 0.00 -0.08 -0.15 0.09 0.00 0.19 0.00 -0.16 10 1 0.23 -0.03 -0.21 -0.10 0.05 -0.08 -0.10 0.02 0.03 11 1 0.18 -0.04 -0.16 -0.03 0.00 -0.10 -0.29 0.03 0.19 12 1 0.00 0.02 0.00 -0.18 0.12 0.08 0.36 -0.01 -0.28 13 1 0.05 0.02 -0.07 -0.19 0.12 0.01 0.32 -0.01 -0.24 14 6 -0.14 0.00 0.18 -0.07 0.01 0.00 0.06 -0.01 -0.09 15 1 -0.24 0.03 0.35 -0.08 0.01 0.04 0.17 -0.04 -0.25 16 1 -0.18 -0.03 0.19 -0.05 -0.02 -0.03 0.01 0.03 -0.03 17 6 0.20 0.02 -0.18 -0.12 0.05 0.09 -0.11 -0.03 0.08 18 1 0.23 0.00 -0.21 -0.15 0.07 0.12 -0.03 0.00 0.04 19 1 0.28 0.07 -0.26 -0.11 0.03 0.11 -0.31 -0.09 0.24 7 8 9 A A A Frequencies -- 160.9510 236.0943 354.6458 Red. masses -- 21.7153 3.6217 2.5453 Frc consts -- 0.3314 0.1189 0.1886 IR Inten -- 26.5126 2.5576 0.9549 Atom AN X Y Z X Y Z X Y Z 1 16 0.59 0.02 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.48 0.03 0.28 -0.02 0.00 0.01 0.00 0.00 0.00 3 8 -0.42 0.05 0.25 0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.03 -0.01 -0.15 0.03 0.09 -0.01 0.02 0.02 5 6 -0.05 -0.02 -0.01 0.14 0.00 -0.11 0.00 0.04 -0.02 6 6 -0.04 -0.02 -0.03 0.15 -0.01 -0.10 0.04 0.05 0.01 7 6 -0.04 -0.01 -0.02 0.15 -0.02 -0.11 -0.01 0.06 0.03 8 6 -0.06 -0.02 0.00 0.15 -0.01 -0.12 0.02 0.01 0.04 9 6 -0.05 -0.03 0.01 -0.15 0.02 0.08 0.03 0.01 0.00 10 1 -0.05 -0.03 0.00 -0.30 0.05 0.20 -0.04 0.03 0.06 11 1 -0.05 -0.01 -0.01 0.21 -0.03 -0.17 -0.02 0.05 -0.01 12 1 -0.08 -0.03 0.00 0.22 0.00 -0.17 0.04 0.01 0.02 13 1 -0.09 -0.02 0.03 -0.29 0.02 0.18 0.06 0.03 -0.04 14 6 -0.04 -0.02 -0.03 -0.07 0.05 0.12 0.12 -0.19 0.11 15 1 -0.03 -0.03 -0.03 -0.20 0.08 0.26 0.23 -0.19 0.38 16 1 -0.04 -0.03 -0.03 -0.16 0.06 0.20 0.08 -0.44 -0.04 17 6 -0.03 -0.01 -0.04 -0.11 -0.06 0.08 -0.18 0.04 -0.17 18 1 -0.04 -0.01 -0.04 -0.20 -0.07 0.14 -0.32 -0.21 -0.21 19 1 -0.01 0.00 -0.06 -0.26 -0.10 0.19 -0.20 0.26 -0.34 10 11 12 A A A Frequencies -- 412.8066 436.9414 439.7264 Red. masses -- 2.4335 2.8577 2.4831 Frc consts -- 0.2443 0.3215 0.2829 IR Inten -- 1.6760 4.4280 1.5309 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 -0.06 0.11 0.07 -0.13 0.12 -0.04 -0.03 5 6 0.02 -0.11 -0.01 -0.13 0.05 0.10 0.01 0.00 0.02 6 6 -0.01 -0.07 0.15 0.09 0.02 0.04 -0.17 0.01 0.07 7 6 0.02 -0.05 0.15 0.18 -0.08 -0.09 0.03 0.05 -0.06 8 6 0.10 0.06 0.04 -0.08 0.01 0.02 0.12 0.01 -0.08 9 6 -0.06 0.07 -0.02 -0.09 0.01 -0.04 -0.12 0.02 0.16 10 1 -0.06 -0.01 -0.16 0.20 0.06 -0.18 0.39 -0.07 -0.24 11 1 0.08 -0.23 -0.13 -0.31 -0.01 0.17 0.24 0.02 -0.11 12 1 0.21 0.16 0.03 -0.33 0.11 0.24 0.10 -0.05 -0.10 13 1 -0.06 0.14 -0.07 -0.32 0.01 0.13 -0.32 0.04 0.29 14 6 0.03 0.12 -0.04 0.06 0.05 0.07 -0.01 -0.09 -0.05 15 1 -0.20 0.15 -0.24 0.25 -0.01 -0.16 0.22 -0.15 -0.19 16 1 0.27 0.34 -0.06 -0.16 0.14 0.31 -0.06 -0.15 -0.05 17 6 -0.05 -0.06 -0.11 -0.05 -0.13 -0.01 -0.02 0.06 -0.01 18 1 0.04 -0.31 -0.34 -0.17 -0.20 0.04 0.22 0.12 -0.16 19 1 -0.25 0.18 -0.21 -0.15 -0.10 0.02 -0.31 -0.03 0.22 13 14 15 A A A Frequencies -- 501.0234 511.4254 590.6022 Red. masses -- 17.2268 4.0423 6.2862 Frc consts -- 2.5478 0.6229 1.2919 IR Inten -- 24.4891 4.2977 0.4328 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 0.20 0.29 -0.02 -0.01 -0.02 0.00 0.00 0.00 2 8 -0.24 0.22 -0.53 0.02 -0.01 0.03 0.00 0.00 0.00 3 8 -0.03 -0.62 -0.05 0.01 0.04 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.00 0.04 -0.17 0.00 0.07 0.24 0.14 5 6 -0.01 -0.05 0.01 -0.06 -0.16 0.05 0.20 -0.08 0.22 6 6 0.01 -0.04 -0.04 0.06 -0.12 -0.17 -0.03 -0.16 -0.04 7 6 0.04 0.04 -0.01 0.15 0.14 -0.06 -0.08 -0.14 -0.07 8 6 0.01 0.02 0.04 0.03 0.09 0.15 -0.16 0.20 -0.17 9 6 0.04 0.02 0.03 0.13 0.07 0.11 0.11 0.26 0.06 10 1 -0.07 -0.05 0.00 -0.17 -0.16 -0.02 -0.12 0.24 -0.07 11 1 -0.05 -0.01 0.06 -0.24 -0.02 0.25 0.24 -0.09 0.19 12 1 -0.08 -0.01 0.08 -0.22 0.00 0.25 -0.21 0.21 -0.13 13 1 -0.04 0.06 0.05 -0.04 0.20 0.12 0.22 0.01 0.17 14 6 -0.04 -0.01 -0.03 -0.13 -0.02 -0.09 -0.09 -0.14 -0.06 15 1 -0.09 0.00 -0.06 -0.26 0.00 -0.21 -0.08 -0.14 -0.04 16 1 -0.03 0.04 0.01 -0.20 0.17 0.10 -0.15 -0.16 -0.04 17 6 -0.03 0.05 -0.01 -0.07 0.14 -0.02 -0.02 -0.16 -0.06 18 1 -0.06 -0.01 -0.01 -0.27 -0.04 0.02 0.05 -0.19 -0.12 19 1 -0.06 0.09 -0.03 -0.16 0.28 -0.10 -0.04 -0.15 -0.06 16 17 18 A A A Frequencies -- 650.7067 687.6024 729.4650 Red. masses -- 1.0299 1.3060 4.1641 Frc consts -- 0.2569 0.3638 1.3055 IR Inten -- 12.3674 1.7106 1.4015 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 -0.01 0.07 0.00 -0.04 0.02 0.07 -0.01 5 6 0.01 0.01 -0.01 -0.05 -0.01 0.06 -0.06 0.21 -0.11 6 6 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.09 0.04 -0.16 7 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 -0.12 0.13 8 6 0.00 0.00 -0.01 0.05 0.00 -0.07 0.15 0.01 0.20 9 6 0.02 -0.01 -0.02 -0.07 0.02 0.04 0.02 0.05 0.05 10 1 -0.20 0.03 0.16 0.06 0.00 -0.06 0.12 0.08 0.11 11 1 -0.25 0.04 0.18 -0.17 0.00 0.15 -0.02 0.36 -0.05 12 1 -0.24 0.01 0.16 0.16 -0.01 -0.14 0.22 0.15 0.25 13 1 -0.20 0.00 0.13 -0.08 0.00 0.07 0.00 0.18 -0.03 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.15 -0.07 -0.13 15 1 -0.26 0.08 0.29 -0.33 0.10 0.29 -0.07 -0.08 0.04 16 1 0.30 -0.10 -0.30 0.33 -0.06 -0.31 -0.24 -0.27 -0.22 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.05 -0.20 0.02 18 1 0.37 0.07 -0.25 -0.37 -0.04 0.30 -0.02 -0.42 -0.05 19 1 -0.31 -0.07 0.22 0.40 0.05 -0.24 0.02 -0.05 -0.10 19 20 21 A A A Frequencies -- 747.7457 806.1414 853.0060 Red. masses -- 2.6068 1.3284 1.4337 Frc consts -- 0.8588 0.5086 0.6146 IR Inten -- 1.8143 35.9723 4.4245 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 -0.01 -0.06 -0.03 0.00 0.02 -0.07 0.01 0.04 5 6 -0.03 0.00 0.04 -0.08 0.01 0.05 -0.07 0.01 0.05 6 6 0.17 -0.03 -0.15 0.06 -0.01 -0.05 0.04 -0.01 -0.04 7 6 -0.20 -0.01 0.15 0.05 0.00 -0.03 -0.05 0.00 0.04 8 6 0.04 0.00 -0.05 -0.07 0.01 0.04 0.08 -0.01 -0.05 9 6 -0.10 0.01 0.06 -0.03 0.01 0.03 0.07 -0.01 -0.05 10 1 -0.03 0.00 0.01 0.43 -0.06 -0.31 0.32 -0.04 -0.23 11 1 -0.27 0.03 0.22 0.22 -0.03 -0.17 0.36 -0.06 -0.27 12 1 0.27 -0.01 -0.20 0.22 -0.02 -0.16 -0.45 0.02 0.32 13 1 -0.02 -0.01 0.01 0.39 -0.03 -0.25 -0.36 0.01 0.25 14 6 0.02 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 15 1 0.12 -0.02 -0.03 -0.26 0.08 0.25 -0.14 0.04 0.14 16 1 -0.42 0.08 0.40 0.14 -0.03 -0.12 -0.07 0.03 0.08 17 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 18 1 0.39 0.06 -0.31 0.18 0.02 -0.13 0.06 0.02 -0.04 19 1 -0.04 0.06 -0.02 -0.26 -0.04 0.17 0.17 0.05 -0.12 22 23 24 A A A Frequencies -- 874.8422 907.4966 912.1869 Red. masses -- 3.5173 1.4232 1.4977 Frc consts -- 1.5861 0.6906 0.7342 IR Inten -- 1.7744 59.8564 25.4937 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.24 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 5 6 0.06 0.05 0.08 0.00 0.00 0.01 -0.01 0.00 0.01 6 6 0.01 -0.14 -0.01 0.06 -0.02 -0.06 0.04 0.00 -0.03 7 6 0.09 0.08 0.07 0.00 0.00 0.01 -0.08 -0.01 0.05 8 6 0.00 -0.11 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 9 6 -0.11 -0.15 -0.15 -0.01 0.00 0.00 0.02 0.00 -0.01 10 1 0.12 0.25 0.20 0.12 -0.01 -0.07 0.05 -0.01 -0.05 11 1 0.05 -0.05 0.02 0.00 0.01 0.01 0.04 0.00 -0.02 12 1 0.09 -0.01 0.02 -0.05 0.00 0.03 -0.02 0.01 0.02 13 1 -0.08 -0.33 -0.03 0.02 -0.02 -0.01 -0.11 0.02 0.08 14 6 -0.08 -0.12 -0.06 -0.12 0.02 0.12 -0.02 0.01 0.04 15 1 -0.39 -0.08 -0.27 0.45 -0.14 -0.48 0.13 -0.03 -0.09 16 1 0.03 0.15 0.06 0.47 -0.11 -0.43 0.09 -0.04 -0.09 17 6 0.03 0.15 0.04 -0.04 0.00 0.03 0.14 0.02 -0.10 18 1 -0.11 -0.13 -0.03 0.16 0.01 -0.12 -0.52 -0.07 0.36 19 1 -0.24 0.42 -0.04 0.15 0.06 -0.11 -0.56 -0.13 0.39 25 26 27 A A A Frequencies -- 970.3734 973.8127 977.1810 Red. masses -- 1.9352 1.8979 1.3766 Frc consts -- 1.0736 1.0604 0.7745 IR Inten -- 1.1931 2.3163 3.4213 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.10 -0.07 -0.03 0.09 -0.02 0.04 0.01 -0.04 5 6 -0.07 0.07 -0.07 0.08 -0.09 0.07 -0.04 -0.03 0.09 6 6 0.03 -0.07 0.03 0.00 0.02 -0.01 0.01 0.01 -0.02 7 6 -0.05 -0.01 -0.05 -0.02 0.00 -0.04 0.01 0.00 -0.02 8 6 0.03 -0.04 0.06 0.12 -0.05 0.11 -0.04 -0.01 0.09 9 6 0.08 0.02 0.11 -0.08 -0.01 -0.02 0.05 -0.01 -0.07 10 1 -0.13 0.13 0.01 0.03 0.07 -0.18 -0.32 0.05 0.14 11 1 -0.03 -0.07 -0.20 -0.12 -0.19 0.14 0.37 -0.13 -0.25 12 1 0.04 -0.20 -0.04 -0.12 0.06 0.34 0.47 0.00 -0.24 13 1 0.07 0.00 0.16 0.20 0.06 -0.29 -0.43 0.07 0.23 14 6 0.02 -0.08 0.05 -0.02 0.04 -0.04 -0.02 0.03 -0.01 15 1 -0.34 -0.04 -0.33 0.20 0.01 0.19 0.14 0.01 0.12 16 1 0.28 0.35 0.18 -0.18 -0.21 -0.10 -0.05 -0.15 -0.12 17 6 -0.05 -0.01 -0.07 -0.05 0.01 -0.07 -0.02 0.00 -0.01 18 1 0.04 0.37 0.10 0.01 0.42 0.13 0.07 0.11 -0.01 19 1 0.15 -0.34 0.12 0.16 -0.37 0.14 0.05 -0.10 0.03 28 29 30 A A A Frequencies -- 990.9400 1031.1634 1113.8546 Red. masses -- 1.2885 1.7401 17.6398 Frc consts -- 0.7455 1.0902 12.8944 IR Inten -- 0.0272 2.0302 80.0225 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 -0.19 -0.27 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.23 -0.27 0.54 4 6 -0.08 0.03 0.04 0.04 -0.12 0.09 -0.01 -0.01 0.00 5 6 0.07 -0.02 -0.05 0.03 0.05 0.03 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 8 6 -0.04 -0.01 0.05 0.00 0.07 0.02 0.01 0.03 -0.02 9 6 0.07 0.00 -0.03 -0.07 0.01 -0.13 0.00 -0.03 -0.01 10 1 0.45 -0.04 -0.36 0.22 -0.12 0.29 0.01 -0.01 -0.01 11 1 -0.43 0.02 0.30 0.14 0.32 0.14 0.01 0.01 0.01 12 1 0.31 -0.05 -0.21 0.15 0.34 0.09 0.01 0.09 0.02 13 1 -0.37 0.02 0.27 -0.21 0.24 -0.22 -0.02 -0.09 0.06 14 6 0.01 0.00 -0.01 0.01 -0.07 0.02 0.00 0.01 0.00 15 1 -0.01 0.00 0.02 -0.22 -0.04 -0.20 0.03 0.00 0.01 16 1 -0.04 0.00 0.02 0.15 0.21 0.12 -0.01 -0.01 -0.01 17 6 -0.01 0.00 0.00 -0.04 -0.02 -0.06 0.00 0.01 0.00 18 1 0.02 0.04 0.00 0.03 0.28 0.07 0.00 0.01 0.01 19 1 0.04 -0.03 0.00 0.11 -0.27 0.08 0.02 0.02 -0.02 31 32 33 A A A Frequencies -- 1193.0613 1198.2231 1276.3781 Red. masses -- 1.3489 1.1038 1.7611 Frc consts -- 1.1312 0.9338 1.6904 IR Inten -- 3.3954 0.7155 2.2829 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.02 0.02 0.02 0.03 -0.01 -0.01 -0.02 5 6 -0.05 0.00 -0.06 -0.02 0.01 -0.02 -0.01 0.05 -0.02 6 6 0.02 -0.05 0.03 0.02 -0.05 0.03 0.04 -0.13 0.07 7 6 0.05 0.00 0.06 -0.02 0.00 -0.03 0.10 0.01 0.13 8 6 -0.02 0.07 -0.04 0.00 0.00 0.00 -0.03 -0.01 -0.04 9 6 0.01 -0.03 0.02 0.00 0.03 0.00 0.00 0.03 -0.01 10 1 0.22 0.00 0.30 0.37 0.03 0.51 -0.05 -0.01 -0.08 11 1 -0.16 -0.25 -0.16 -0.18 -0.39 -0.17 0.18 0.53 0.16 12 1 0.11 0.46 0.11 -0.10 -0.30 -0.12 -0.21 -0.49 -0.24 13 1 0.16 -0.50 0.28 -0.12 0.42 -0.21 -0.01 0.07 -0.03 14 6 -0.02 0.03 -0.03 -0.01 0.02 -0.02 -0.03 0.05 -0.04 15 1 0.09 0.01 0.07 0.07 0.01 0.06 0.13 0.02 0.12 16 1 -0.12 -0.14 -0.08 -0.07 -0.09 -0.05 -0.17 -0.20 -0.12 17 6 -0.03 0.01 -0.04 0.01 0.00 0.01 -0.04 0.02 -0.06 18 1 0.00 0.22 0.06 -0.01 -0.05 -0.01 0.00 0.28 0.07 19 1 0.06 -0.13 0.03 -0.02 0.04 -0.01 0.07 -0.17 0.05 34 35 36 A A A Frequencies -- 1314.9790 1338.0714 1390.2988 Red. masses -- 19.9760 2.5046 1.4099 Frc consts -- 20.3515 2.6421 1.6057 IR Inten -- 115.6329 4.8283 0.5989 Atom AN X Y Z X Y Z X Y Z 1 16 -0.11 0.44 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.59 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.22 -0.28 0.49 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 -0.02 0.04 0.03 -0.03 0.04 5 6 0.00 0.00 0.00 0.01 -0.06 0.03 0.01 0.09 0.00 6 6 0.00 0.00 0.00 0.00 0.23 -0.06 0.05 0.01 0.05 7 6 -0.01 -0.01 -0.02 0.11 0.09 0.18 0.02 -0.06 0.02 8 6 0.01 0.00 0.00 -0.04 -0.01 -0.05 -0.04 -0.06 -0.06 9 6 0.00 0.00 0.00 -0.02 0.03 -0.04 0.03 -0.03 0.04 10 1 0.01 0.00 0.00 -0.05 -0.02 -0.06 -0.27 -0.04 -0.38 11 1 0.00 -0.01 0.00 -0.14 -0.46 -0.13 -0.14 -0.27 -0.13 12 1 0.01 0.09 0.06 -0.19 -0.39 -0.20 0.08 0.31 0.09 13 1 0.00 0.04 -0.03 0.01 -0.08 0.02 -0.10 0.39 -0.20 14 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 -0.02 -0.01 -0.02 15 1 0.01 0.00 0.01 -0.31 -0.05 -0.30 -0.17 0.00 -0.19 16 1 0.01 0.01 0.01 -0.01 0.01 0.01 -0.17 -0.25 -0.11 17 6 0.01 0.00 0.00 -0.02 -0.07 -0.05 -0.01 0.03 -0.01 18 1 -0.02 -0.02 0.01 0.02 0.00 -0.01 0.03 0.29 0.11 19 1 -0.02 0.04 -0.01 0.14 -0.39 0.12 -0.10 0.21 -0.09 37 38 39 A A A Frequencies -- 1458.9326 1469.7354 1498.9787 Red. masses -- 1.8750 1.3644 1.5696 Frc consts -- 2.3514 1.7364 2.0780 IR Inten -- 5.2300 4.4372 1.5801 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.06 0.03 0.03 0.01 0.05 -0.05 0.05 -0.08 5 6 0.02 0.10 0.01 0.00 0.06 -0.01 -0.01 -0.09 0.00 6 6 0.09 -0.05 0.10 -0.04 -0.08 -0.03 0.05 0.04 0.04 7 6 -0.08 0.09 -0.09 0.02 0.09 0.04 0.00 0.08 0.01 8 6 0.05 0.08 0.06 -0.03 -0.02 -0.04 -0.04 -0.06 -0.06 9 6 -0.04 -0.01 -0.06 0.01 -0.05 0.02 0.05 -0.05 0.08 10 1 -0.18 -0.07 -0.24 -0.16 0.00 -0.23 0.17 0.07 0.23 11 1 -0.08 -0.14 -0.07 -0.10 -0.17 -0.09 0.16 0.31 0.15 12 1 -0.04 -0.17 -0.05 0.04 0.19 0.05 0.10 0.37 0.12 13 1 0.04 -0.28 0.09 -0.07 0.22 -0.14 -0.05 0.29 -0.11 14 6 -0.01 0.01 -0.02 -0.02 0.00 -0.02 0.00 0.01 0.00 15 1 -0.22 0.02 -0.24 0.32 -0.02 0.34 -0.22 0.03 -0.23 16 1 -0.24 -0.38 -0.15 0.19 0.35 0.10 -0.17 -0.28 -0.09 17 6 0.01 -0.01 0.02 -0.01 0.02 -0.01 0.00 0.01 0.00 18 1 -0.05 -0.44 -0.18 -0.06 -0.34 -0.17 -0.04 -0.32 -0.15 19 1 0.14 -0.26 0.14 0.19 -0.36 0.19 0.15 -0.27 0.15 40 41 42 A A A Frequencies -- 1594.8135 1643.4663 1655.9850 Red. masses -- 7.2385 3.3958 4.0581 Frc consts -- 10.8473 5.4039 6.5566 IR Inten -- 56.5797 5.2160 4.7462 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.06 -0.29 0.00 0.01 -0.01 0.11 0.11 0.14 5 6 0.18 0.17 0.21 -0.02 -0.02 -0.02 -0.08 -0.10 -0.09 6 6 -0.03 0.02 -0.04 0.16 0.06 0.15 -0.13 -0.11 -0.12 7 6 0.02 -0.02 0.03 -0.06 0.24 -0.04 -0.01 0.19 0.01 8 6 0.02 0.37 -0.02 0.00 -0.03 0.00 0.01 0.12 0.01 9 6 0.06 -0.39 0.14 0.00 -0.01 0.01 -0.01 -0.17 0.00 10 1 0.09 -0.07 0.15 0.00 0.01 -0.01 -0.15 0.12 -0.23 11 1 -0.01 -0.30 0.07 0.05 0.12 0.03 -0.01 0.11 -0.04 12 1 -0.18 -0.16 -0.27 0.04 0.11 0.06 -0.05 -0.02 -0.07 13 1 -0.12 0.18 -0.21 0.00 0.00 0.00 -0.12 0.15 -0.20 14 6 -0.02 -0.03 -0.01 -0.15 -0.09 -0.13 0.15 0.11 0.13 15 1 0.02 -0.04 0.06 0.29 -0.16 0.30 -0.20 0.17 -0.26 16 1 0.08 0.12 0.02 0.09 0.36 0.02 -0.12 -0.38 -0.01 17 6 -0.01 -0.06 -0.02 0.04 -0.23 0.01 0.02 -0.20 -0.01 18 1 0.03 0.17 0.11 0.15 0.29 0.26 0.11 0.26 0.23 19 1 -0.05 0.05 -0.10 -0.28 0.28 -0.27 -0.17 0.16 -0.22 43 44 45 A A A Frequencies -- 1705.4733 3176.1510 3181.1093 Red. masses -- 5.3374 1.0596 1.0738 Frc consts -- 9.1469 6.2982 6.4022 IR Inten -- 6.9013 2.8912 0.6130 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.13 0.13 0.16 0.00 0.01 0.00 0.00 0.01 0.00 5 6 -0.14 -0.19 -0.15 0.01 0.00 0.01 0.00 0.00 0.01 6 6 0.13 0.15 0.12 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.22 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.03 0.24 0.02 0.00 0.00 0.00 0.02 -0.02 0.03 9 6 -0.01 -0.22 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.03 10 1 -0.15 0.14 -0.25 -0.01 -0.07 0.00 -0.01 -0.18 0.01 11 1 0.07 0.34 0.01 -0.07 0.07 -0.11 -0.05 0.05 -0.07 12 1 -0.12 -0.21 -0.19 -0.03 0.03 -0.05 -0.27 0.26 -0.41 13 1 -0.14 0.17 -0.23 0.03 0.04 0.05 0.24 0.26 0.32 14 6 -0.10 -0.07 -0.09 -0.04 -0.02 -0.04 0.01 0.01 0.01 15 1 0.10 -0.11 0.13 0.11 0.60 -0.06 -0.03 -0.17 0.02 16 1 0.06 0.23 0.00 0.36 -0.38 0.49 -0.11 0.11 -0.15 17 6 -0.02 0.15 0.00 0.00 0.02 0.00 -0.01 0.04 0.00 18 1 -0.08 -0.15 -0.15 0.11 -0.08 0.14 0.25 -0.19 0.32 19 1 0.11 -0.07 0.14 -0.07 -0.11 -0.14 -0.15 -0.22 -0.27 46 47 48 A A A Frequencies -- 3183.4086 3189.4848 3200.2556 Red. masses -- 1.0703 1.0856 1.0951 Frc consts -- 6.3904 6.5069 6.6082 IR Inten -- 2.8611 2.1618 24.6206 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 5 6 -0.01 0.01 -0.02 -0.03 0.03 -0.05 -0.02 0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.02 0.02 -0.01 0.02 -0.03 0.03 -0.04 9 6 0.02 0.02 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.04 10 1 0.02 0.25 -0.02 0.03 0.41 -0.03 -0.03 -0.31 0.02 11 1 0.13 -0.13 0.20 0.38 -0.37 0.57 0.17 -0.16 0.26 12 1 0.16 -0.15 0.24 -0.18 0.18 -0.28 0.30 -0.29 0.46 13 1 -0.21 -0.23 -0.28 0.08 0.08 0.11 0.31 0.34 0.42 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 15 1 -0.01 -0.05 0.01 0.02 0.11 -0.01 0.00 0.02 0.00 16 1 -0.04 0.05 -0.06 0.06 -0.06 0.08 0.00 0.00 0.00 17 6 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.31 -0.23 0.39 -0.07 0.05 -0.08 0.02 -0.02 0.03 19 1 -0.19 -0.29 -0.36 0.04 0.06 0.08 -0.02 -0.03 -0.03 49 50 51 A A A Frequencies -- 3213.0650 3258.0719 3265.2201 Red. masses -- 1.0972 1.1166 1.1164 Frc consts -- 6.6741 6.9832 7.0126 IR Inten -- 18.9140 8.1348 3.2586 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.79 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 0.18 -0.29 0.01 -0.01 0.01 0.00 0.00 0.00 12 1 0.09 -0.09 0.15 0.00 0.00 0.01 -0.01 0.00 -0.01 13 1 0.21 0.22 0.28 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.08 -0.04 0.00 0.03 -0.01 15 1 -0.01 -0.02 0.00 -0.15 -0.70 0.05 -0.05 -0.25 0.02 16 1 -0.01 0.01 -0.01 0.32 -0.31 0.42 0.10 -0.10 0.14 17 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.05 0.01 0.08 18 1 0.01 -0.01 0.01 0.13 -0.10 0.16 -0.35 0.27 -0.43 19 1 -0.01 -0.01 -0.01 0.09 0.14 0.16 -0.26 -0.43 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1347.275392423.202232778.81402 X 0.99935 0.01293 0.03352 Y -0.01325 0.99987 0.00951 Z -0.03339 -0.00995 0.99939 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06429 0.03574 0.03117 Rotational constants (GHZ): 1.33955 0.74478 0.64946 Zero-point vibrational energy 368720.0 (Joules/Mol) 88.12618 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.91 46.89 84.36 97.45 122.42 (Kelvin) 148.26 231.57 339.69 510.26 593.94 628.66 632.67 720.86 735.83 849.74 936.22 989.31 1049.54 1075.84 1159.86 1227.28 1258.70 1305.68 1312.43 1396.15 1401.10 1405.94 1425.74 1483.61 1602.59 1716.55 1723.97 1836.42 1891.96 1925.18 2000.33 2099.08 2114.62 2156.69 2294.58 2364.58 2382.59 2453.79 4569.77 4576.90 4580.21 4588.95 4604.45 4622.88 4687.63 4697.92 Zero-point correction= 0.140438 (Hartree/Particle) Thermal correction to Energy= 0.152151 Thermal correction to Enthalpy= 0.153096 Thermal correction to Gibbs Free Energy= 0.099649 Sum of electronic and zero-point Energies= -858.057604 Sum of electronic and thermal Energies= -858.045891 Sum of electronic and thermal Enthalpies= -858.044947 Sum of electronic and thermal Free Energies= -858.098393 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.476 40.372 112.488 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.585 Vibrational 93.699 34.410 40.638 Vibration 1 0.593 1.985 6.429 Vibration 2 0.594 1.983 5.665 Vibration 3 0.596 1.974 4.503 Vibration 4 0.598 1.970 4.218 Vibration 5 0.601 1.960 3.770 Vibration 6 0.605 1.947 3.396 Vibration 7 0.622 1.890 2.539 Vibration 8 0.655 1.786 1.832 Vibration 9 0.730 1.566 1.145 Vibration 10 0.777 1.442 0.917 Vibration 11 0.797 1.390 0.836 Vibration 12 0.800 1.384 0.827 Vibration 13 0.856 1.248 0.656 Vibration 14 0.867 1.225 0.630 Vibration 15 0.948 1.052 0.466 Q Log10(Q) Ln(Q) Total Bot 0.146132D-45 -45.835256 -105.539577 Total V=0 0.577575D+19 18.761608 43.200200 Vib (Bot) 0.158318D-59 -59.800469 -137.695669 Vib (Bot) 1 0.933839D+01 0.970272 2.234134 Vib (Bot) 2 0.635160D+01 0.802883 1.848707 Vib (Bot) 3 0.352266D+01 0.546871 1.259218 Vib (Bot) 4 0.304585D+01 0.483708 1.113778 Vib (Bot) 5 0.241844D+01 0.383535 0.883123 Vib (Bot) 6 0.199047D+01 0.298956 0.688372 Vib (Bot) 7 0.125570D+01 0.098886 0.227694 Vib (Bot) 8 0.831987D+00 -0.079883 -0.183938 Vib (Bot) 9 0.518661D+00 -0.285117 -0.656505 Vib (Bot) 10 0.427682D+00 -0.368879 -0.849375 Vib (Bot) 11 0.396601D+00 -0.401647 -0.924826 Vib (Bot) 12 0.393219D+00 -0.405365 -0.933388 Vib (Bot) 13 0.327737D+00 -0.484475 -1.115545 Vib (Bot) 14 0.318090D+00 -0.497450 -1.145421 Vib (Bot) 15 0.255267D+00 -0.593006 -1.365446 Vib (V=0) 0.625742D+05 4.796395 11.044108 Vib (V=0) 1 0.985177D+01 0.993514 2.287651 Vib (V=0) 2 0.687125D+01 0.837036 1.927346 Vib (V=0) 3 0.405797D+01 0.608309 1.400683 Vib (V=0) 4 0.358661D+01 0.554684 1.277208 Vib (V=0) 5 0.296959D+01 0.472696 1.088422 Vib (V=0) 6 0.255231D+01 0.406934 0.936999 Vib (V=0) 7 0.185159D+01 0.267544 0.616042 Vib (V=0) 8 0.147067D+01 0.167516 0.385719 Vib (V=0) 9 0.122042D+01 0.086510 0.199197 Vib (V=0) 10 0.115796D+01 0.063694 0.146660 Vib (V=0) 11 0.113819D+01 0.056216 0.129443 Vib (V=0) 12 0.113610D+01 0.055416 0.127600 Vib (V=0) 13 0.109784D+01 0.040539 0.093344 Vib (V=0) 14 0.109261D+01 0.038463 0.088565 Vib (V=0) 15 0.106139D+01 0.025876 0.059581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.107820D+07 6.032699 13.890803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004903 0.000010170 0.000010905 2 8 0.000000543 -0.000005822 -0.000001042 3 8 -0.000004740 -0.000005474 -0.000008839 4 6 -0.000004215 0.000001437 -0.000005440 5 6 -0.000000552 -0.000007954 -0.000000980 6 6 -0.000003950 0.000005026 0.000004048 7 6 0.000024538 0.000004164 -0.000009030 8 6 -0.000003089 -0.000006810 0.000003051 9 6 -0.000000912 0.000006659 0.000001942 10 1 0.000000799 -0.000000137 0.000001551 11 1 -0.000001316 0.000001289 0.000000196 12 1 0.000001105 0.000000356 -0.000001322 13 1 -0.000001793 -0.000002654 -0.000000401 14 6 0.000000509 -0.000000149 0.000001101 15 1 -0.000000854 0.000000100 -0.000000300 16 1 -0.000000452 0.000000885 -0.000000758 17 6 -0.000016178 -0.000002182 0.000007099 18 1 -0.000002117 0.000000888 0.000002565 19 1 0.000007772 0.000000208 -0.000004349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024538 RMS 0.000005667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011957 RMS 0.000002007 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 --- 0.00032 0.00061 0.00177 0.00210 0.00438 Eigenvalues --- 0.00536 0.00952 0.00989 0.01100 0.01418 Eigenvalues --- 0.01528 0.01611 0.01682 0.01798 0.01969 Eigenvalues --- 0.02103 0.02194 0.02717 0.03540 0.06241 Eigenvalues --- 0.07680 0.10615 0.10875 0.11187 0.11612 Eigenvalues --- 0.12082 0.12646 0.13060 0.13630 0.15333 Eigenvalues --- 0.15692 0.17343 0.19197 0.27731 0.28899 Eigenvalues --- 0.31281 0.34773 0.35972 0.36008 0.36100 Eigenvalues --- 0.36321 0.36479 0.36663 0.36857 0.37458 Eigenvalues --- 0.49793 0.52301 0.54904 0.57293 0.57469 Eigenvalues --- 0.58619 Angle between quadratic step and forces= 63.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011191 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77656 0.00000 0.00000 -0.00001 -0.00001 2.77655 R2 2.77465 0.00001 0.00000 0.00002 0.00002 2.77467 R3 6.75100 0.00000 0.00000 -0.00013 -0.00013 6.75088 R4 6.00452 0.00000 0.00000 0.00011 0.00011 6.00464 R5 6.53691 0.00000 0.00000 -0.00019 -0.00019 6.53673 R6 6.85811 0.00000 0.00000 -0.00033 -0.00033 6.85778 R7 2.55739 0.00000 0.00000 -0.00001 -0.00001 2.55738 R8 2.73621 0.00000 0.00000 0.00001 0.00001 2.73621 R9 2.05224 0.00000 0.00000 0.00000 0.00000 2.05224 R10 2.76046 0.00000 0.00000 0.00001 0.00001 2.76047 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05399 R12 2.82411 0.00000 0.00000 0.00001 0.00001 2.82411 R13 2.55537 0.00000 0.00000 0.00000 0.00000 2.55537 R14 2.75847 0.00000 0.00000 -0.00001 -0.00001 2.75847 R15 2.55645 0.00000 0.00000 0.00000 0.00000 2.55644 R16 2.56671 0.00000 0.00000 -0.00001 -0.00001 2.56670 R17 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R18 2.05402 0.00000 0.00000 0.00000 0.00000 2.05402 R19 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R20 2.05222 0.00000 0.00000 0.00000 0.00000 2.05222 R21 2.05122 0.00000 0.00000 0.00000 0.00000 2.05122 R22 2.04984 0.00000 0.00000 0.00000 0.00000 2.04983 A1 2.06668 0.00000 0.00000 -0.00001 -0.00001 2.06667 A2 1.50753 0.00000 0.00000 0.00006 0.00006 1.50759 A3 1.54255 0.00000 0.00000 0.00001 0.00001 1.54256 A4 1.75004 0.00000 0.00000 -0.00006 -0.00006 1.74998 A5 1.78213 0.00000 0.00000 0.00008 0.00008 1.78221 A6 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A7 2.10292 0.00000 0.00000 0.00002 0.00002 2.10294 A8 2.07841 0.00000 0.00000 -0.00003 -0.00003 2.07839 A9 1.27258 0.00000 0.00000 -0.00001 -0.00001 1.27257 A10 1.56243 0.00000 0.00000 0.00005 0.00005 1.56248 A11 1.93374 0.00000 0.00000 -0.00002 -0.00002 1.93372 A12 2.13222 0.00000 0.00000 -0.00003 -0.00003 2.13219 A13 2.10323 0.00000 0.00000 0.00002 0.00002 2.10325 A14 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 A15 2.03975 0.00000 0.00000 0.00002 0.00002 2.03977 A16 2.08745 0.00000 0.00000 -0.00002 -0.00002 2.08743 A17 2.15533 0.00000 0.00000 0.00000 0.00000 2.15533 A18 1.81812 0.00000 0.00000 -0.00002 -0.00002 1.81810 A19 1.71156 0.00000 0.00000 0.00017 0.00017 1.71172 A20 2.05097 0.00000 0.00000 -0.00009 -0.00009 2.05089 A21 1.32759 0.00000 0.00000 0.00015 0.00015 1.32774 A22 1.29180 0.00000 0.00000 0.00016 0.00016 1.29196 A23 2.03979 0.00000 0.00000 -0.00001 -0.00001 2.03978 A24 2.15873 0.00000 0.00000 -0.00003 -0.00003 2.15870 A25 2.08278 0.00000 0.00000 0.00005 0.00005 2.08284 A26 1.44898 0.00000 0.00000 0.00002 0.00002 1.44901 A27 1.60268 0.00000 0.00000 0.00003 0.00003 1.60271 A28 2.12708 0.00000 0.00000 -0.00001 -0.00001 2.12707 A29 2.04998 0.00000 0.00000 0.00000 0.00000 2.04998 A30 2.10538 0.00000 0.00000 0.00001 0.00001 2.10539 A31 2.10722 0.00000 0.00000 0.00002 0.00002 2.10724 A32 2.07821 0.00000 0.00000 -0.00003 -0.00003 2.07818 A33 2.09775 0.00000 0.00000 0.00001 0.00001 2.09776 A34 2.14015 0.00000 0.00000 0.00001 0.00001 2.14016 A35 2.10798 0.00000 0.00000 0.00000 0.00000 2.10798 A36 2.03500 0.00000 0.00000 -0.00001 -0.00001 2.03499 A37 2.10935 0.00000 0.00000 0.00001 0.00001 2.10936 A38 2.13863 0.00000 0.00000 0.00000 0.00000 2.13863 A39 2.03482 0.00000 0.00000 -0.00001 -0.00001 2.03481 D1 -1.60877 0.00000 0.00000 0.00013 0.00013 -1.60865 D2 -0.38010 0.00000 0.00000 0.00011 0.00011 -0.38000 D3 -0.01301 0.00000 0.00000 0.00016 0.00016 -0.01285 D4 0.11894 0.00000 0.00000 -0.00021 -0.00021 0.11873 D5 -2.11239 0.00000 0.00000 -0.00024 -0.00024 -2.11264 D6 3.11318 0.00000 0.00000 -0.00020 -0.00020 3.11297 D7 -1.06445 0.00000 0.00000 -0.00020 -0.00020 -1.06464 D8 1.04964 0.00000 0.00000 -0.00020 -0.00020 1.04943 D9 -3.12799 0.00000 0.00000 -0.00020 -0.00020 -3.12818 D10 -1.08817 0.00000 0.00000 -0.00018 -0.00018 -1.08835 D11 1.07648 0.00000 0.00000 -0.00022 -0.00022 1.07626 D12 -3.12724 0.00000 0.00000 -0.00020 -0.00020 -3.12744 D13 1.34399 0.00000 0.00000 0.00006 0.00006 1.34405 D14 -0.02171 0.00000 0.00000 -0.00001 -0.00001 -0.02172 D15 -3.11574 0.00000 0.00000 0.00003 0.00003 -3.11571 D16 -1.80682 0.00000 0.00000 0.00005 0.00005 -1.80678 D17 3.11067 0.00000 0.00000 -0.00002 -0.00002 3.11064 D18 0.01664 0.00000 0.00000 0.00001 0.00001 0.01665 D19 -0.05002 0.00000 0.00000 -0.00002 -0.00002 -0.05004 D20 3.09455 0.00000 0.00000 -0.00003 -0.00003 3.09452 D21 3.10066 0.00000 0.00000 0.00000 0.00000 3.10066 D22 -0.03796 0.00000 0.00000 -0.00001 -0.00001 -0.03797 D23 -1.05654 0.00000 0.00000 0.00003 0.00003 -1.05651 D24 2.12267 0.00000 0.00000 0.00011 0.00011 2.12278 D25 0.15415 0.00000 0.00000 0.00006 0.00006 0.15421 D26 -2.94983 0.00000 0.00000 0.00014 0.00014 -2.94969 D27 -3.03355 0.00000 0.00000 0.00002 0.00002 -3.03352 D28 0.14566 0.00000 0.00000 0.00010 0.00010 0.14577 D29 0.94197 0.00000 0.00000 0.00000 0.00000 0.94197 D30 1.31722 0.00000 0.00000 0.00006 0.00006 1.31728 D31 -0.21308 0.00000 0.00000 -0.00008 -0.00008 -0.21316 D32 2.86202 0.00000 0.00000 0.00019 0.00019 2.86222 D33 -2.23885 0.00000 0.00000 -0.00008 -0.00008 -2.23892 D34 -1.86359 0.00000 0.00000 -0.00003 -0.00003 -1.86362 D35 2.88929 0.00000 0.00000 -0.00016 -0.00016 2.88913 D36 -0.31879 0.00000 0.00000 0.00011 0.00011 -0.31868 D37 3.05390 0.00000 0.00000 -0.00008 -0.00008 3.05383 D38 -0.07506 0.00000 0.00000 -0.00005 -0.00005 -0.07511 D39 -0.04745 0.00000 0.00000 0.00001 0.00001 -0.04744 D40 3.10677 0.00000 0.00000 0.00003 0.00003 3.10680 D41 -1.83668 0.00000 0.00000 0.00008 0.00008 -1.83660 D42 1.26342 0.00000 0.00000 0.00004 0.00004 1.26346 D43 0.15420 0.00000 0.00000 0.00005 0.00005 0.15425 D44 -3.02889 0.00000 0.00000 0.00001 0.00001 -3.02888 D45 -2.92394 0.00000 0.00000 -0.00020 -0.00020 -2.92415 D46 0.17616 0.00000 0.00000 -0.00025 -0.00025 0.17591 D47 -1.18021 0.00000 0.00000 -0.00016 -0.00016 -1.18038 D48 1.93038 0.00000 0.00000 -0.00033 -0.00033 1.93005 D49 -1.18571 0.00000 0.00000 -0.00027 -0.00027 -1.18598 D50 1.92489 0.00000 0.00000 -0.00044 -0.00044 1.92445 D51 3.12981 0.00000 0.00000 -0.00026 -0.00026 3.12955 D52 -0.04278 -0.00001 0.00000 -0.00043 -0.00043 -0.04321 D53 -0.07982 0.00000 0.00000 0.00002 0.00002 -0.07980 D54 3.03078 0.00000 0.00000 -0.00015 -0.00015 3.03063 D55 -1.58498 0.00000 0.00000 0.00009 0.00009 -1.58489 D56 1.55361 0.00000 0.00000 0.00009 0.00009 1.55370 D57 -0.02181 0.00000 0.00000 0.00000 0.00000 -0.02181 D58 3.11678 0.00000 0.00000 0.00000 0.00000 3.11678 D59 -3.12061 0.00000 0.00000 0.00004 0.00004 -3.12057 D60 0.01798 0.00000 0.00000 0.00005 0.00005 0.01802 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-6.468917D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4693 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4683 -DE/DX = 0.0 ! ! R3 R(1,7) 3.5725 -DE/DX = 0.0 ! ! R4 R(1,8) 3.1775 -DE/DX = 0.0 ! ! R5 R(2,7) 3.4592 -DE/DX = 0.0 ! ! R6 R(3,5) 3.6292 -DE/DX = 0.0 ! ! R7 R(4,5) 1.3533 -DE/DX = 0.0 ! ! R8 R(4,9) 1.4479 -DE/DX = 0.0 ! ! R9 R(4,10) 1.086 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4608 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4945 -DE/DX = 0.0 ! ! R13 R(6,14) 1.3522 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4597 -DE/DX = 0.0 ! ! R15 R(7,17) 1.3528 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3582 -DE/DX = 0.0 ! ! R17 R(8,12) 1.0871 -DE/DX = 0.0 ! ! R18 R(9,13) 1.0869 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R20 R(14,16) 1.086 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0855 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0847 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.412 -DE/DX = 0.0 ! ! A2 A(2,1,8) 86.3752 -DE/DX = 0.0 ! ! A3 A(3,1,7) 88.3814 -DE/DX = 0.0 ! ! A4 A(3,1,8) 100.2699 -DE/DX = 0.0 ! ! A5 A(1,3,5) 102.1088 -DE/DX = 0.0 ! ! A6 A(5,4,9) 120.4253 -DE/DX = 0.0 ! ! A7 A(5,4,10) 120.4883 -DE/DX = 0.0 ! ! A8 A(9,4,10) 119.0844 -DE/DX = 0.0 ! ! A9 A(3,5,4) 72.9134 -DE/DX = 0.0 ! ! A10 A(3,5,6) 89.5204 -DE/DX = 0.0 ! ! A11 A(3,5,11) 110.7949 -DE/DX = 0.0 ! ! A12 A(4,5,6) 122.1671 -DE/DX = 0.0 ! ! A13 A(4,5,11) 120.5061 -DE/DX = 0.0 ! ! A14 A(6,5,11) 117.2737 -DE/DX = 0.0 ! ! A15 A(5,6,7) 116.869 -DE/DX = 0.0 ! ! A16 A(5,6,14) 119.6018 -DE/DX = 0.0 ! ! A17 A(7,6,14) 123.4915 -DE/DX = 0.0 ! ! A18 A(1,7,6) 104.1704 -DE/DX = 0.0 ! ! A19 A(1,7,17) 98.0651 -DE/DX = 0.0 ! ! A20 A(2,7,6) 117.5122 -DE/DX = 0.0 ! ! A21 A(2,7,8) 76.0651 -DE/DX = 0.0 ! ! A22 A(2,7,17) 74.0148 -DE/DX = 0.0 ! ! A23 A(6,7,8) 116.8715 -DE/DX = 0.0 ! ! A24 A(6,7,17) 123.686 -DE/DX = 0.0 ! ! A25 A(8,7,17) 119.3346 -DE/DX = 0.0 ! ! A26 A(1,8,9) 83.0206 -DE/DX = 0.0 ! ! A27 A(1,8,12) 91.827 -DE/DX = 0.0 ! ! A28 A(7,8,9) 121.8726 -DE/DX = 0.0 ! ! A29 A(7,8,12) 117.455 -DE/DX = 0.0 ! ! A30 A(9,8,12) 120.6292 -DE/DX = 0.0 ! ! A31 A(4,9,8) 120.7351 -DE/DX = 0.0 ! ! A32 A(4,9,13) 119.0728 -DE/DX = 0.0 ! ! A33 A(8,9,13) 120.1919 -DE/DX = 0.0 ! ! A34 A(6,14,15) 122.6214 -DE/DX = 0.0 ! ! A35 A(6,14,16) 120.7781 -DE/DX = 0.0 ! ! A36 A(15,14,16) 116.5968 -DE/DX = 0.0 ! ! A37 A(7,17,18) 120.8568 -DE/DX = 0.0 ! ! A38 A(7,17,19) 122.5345 -DE/DX = 0.0 ! ! A39 A(18,17,19) 116.5864 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -92.176 -DE/DX = 0.0 ! ! D2 D(7,1,3,5) -21.7784 -DE/DX = 0.0 ! ! D3 D(8,1,3,5) -0.7453 -DE/DX = 0.0 ! ! D4 D(3,1,7,6) 6.8147 -DE/DX = 0.0 ! ! D5 D(3,1,7,17) -121.0313 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) 178.372 -DE/DX = 0.0 ! ! D7 D(2,1,8,12) -60.9882 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 60.1397 -DE/DX = 0.0 ! ! D9 D(3,1,8,12) -179.2204 -DE/DX = 0.0 ! ! D10 D(1,3,5,4) -62.3478 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 61.678 -DE/DX = 0.0 ! ! D12 D(1,3,5,11) -179.1777 -DE/DX = 0.0 ! ! D13 D(9,4,5,3) 77.0047 -DE/DX = 0.0 ! ! D14 D(9,4,5,6) -1.2437 -DE/DX = 0.0 ! ! D15 D(9,4,5,11) -178.5186 -DE/DX = 0.0 ! ! D16 D(10,4,5,3) -103.5233 -DE/DX = 0.0 ! ! D17 D(10,4,5,6) 178.2282 -DE/DX = 0.0 ! ! D18 D(10,4,5,11) 0.9533 -DE/DX = 0.0 ! ! D19 D(5,4,9,8) -2.8659 -DE/DX = 0.0 ! ! D20 D(5,4,9,13) 177.3044 -DE/DX = 0.0 ! ! D21 D(10,4,9,8) 177.6548 -DE/DX = 0.0 ! ! D22 D(10,4,9,13) -2.1748 -DE/DX = 0.0 ! ! D23 D(3,5,6,7) -60.5354 -DE/DX = 0.0 ! ! D24 D(3,5,6,14) 121.6199 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 8.832 -DE/DX = 0.0 ! ! D26 D(4,5,6,14) -169.0126 -DE/DX = 0.0 ! ! D27 D(11,5,6,7) -173.8094 -DE/DX = 0.0 ! ! D28 D(11,5,6,14) 8.3459 -DE/DX = 0.0 ! ! D29 D(5,6,7,1) 53.9708 -DE/DX = 0.0 ! ! D30 D(5,6,7,2) 75.4711 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -12.2087 -DE/DX = 0.0 ! ! D32 D(5,6,7,17) 163.9819 -DE/DX = 0.0 ! ! D33 D(14,6,7,1) -128.2764 -DE/DX = 0.0 ! ! D34 D(14,6,7,2) -106.776 -DE/DX = 0.0 ! ! D35 D(14,6,7,8) 165.5441 -DE/DX = 0.0 ! ! D36 D(14,6,7,17) -18.2653 -DE/DX = 0.0 ! ! D37 D(5,6,14,15) 174.9758 -DE/DX = 0.0 ! ! D38 D(5,6,14,16) -4.3006 -DE/DX = 0.0 ! ! D39 D(7,6,14,15) -2.7187 -DE/DX = 0.0 ! ! D40 D(7,6,14,16) 178.0049 -DE/DX = 0.0 ! ! D41 D(2,7,8,9) -105.234 -DE/DX = 0.0 ! ! D42 D(2,7,8,12) 72.3887 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) 8.8348 -DE/DX = 0.0 ! ! D44 D(6,7,8,12) -173.5426 -DE/DX = 0.0 ! ! D45 D(17,7,8,9) -167.5294 -DE/DX = 0.0 ! ! D46 D(17,7,8,12) 10.0932 -DE/DX = 0.0 ! ! D47 D(1,7,17,18) -67.6212 -DE/DX = 0.0 ! ! D48 D(1,7,17,19) 110.6028 -DE/DX = 0.0 ! ! D49 D(2,7,17,18) -67.9362 -DE/DX = 0.0 ! ! D50 D(2,7,17,19) 110.2878 -DE/DX = 0.0 ! ! D51 D(6,7,17,18) 179.3248 -DE/DX = 0.0 ! ! D52 D(6,7,17,19) -2.4512 -DE/DX = 0.0 ! ! D53 D(8,7,17,18) -4.5733 -DE/DX = 0.0 ! ! D54 D(8,7,17,19) 173.6507 -DE/DX = 0.0 ! ! D55 D(1,8,9,4) -90.8126 -DE/DX = 0.0 ! ! D56 D(1,8,9,13) 89.0152 -DE/DX = 0.0 ! ! D57 D(7,8,9,4) -1.2496 -DE/DX = 0.0 ! ! D58 D(7,8,9,13) 178.5782 -DE/DX = 0.0 ! ! D59 D(12,8,9,4) -178.7979 -DE/DX = 0.0 ! ! D60 D(12,8,9,13) 1.0299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|16- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|S,2.2725205142,0.1773477687,-0.19 99464897|O,2.0767829333,1.6335161176,-0.1909827519|O,1.7664686042,-0.5 885387131,-1.3458895732|C,-0.6731183152,-2.0990984767,0.6245803646|C,- 1.5558491135,-1.5270675454,-0.2269022435|C,-1.9134343624,-0.1132589733 ,-0.1424361445|C,-1.1133668419,0.7308871059,0.7960198136|C,-0.24324413 98,0.0299619048,1.7353681774|C,-0.0234502024,-1.30754563,1.6482497591| H,-0.4486032126,-3.15937347,0.5552566416|H,-2.0622963412,-2.1247665278 ,-0.9803478785|H,0.2604187841,0.6258817039,2.4923793076|H,0.6479909177 ,-1.7979041577,2.3483610844|C,-2.9562976294,0.3562386817,-0.863944234| 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File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 14:06:13 2016.