Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7688. 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_TS_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.61981 0.12246 -0.43779 O 1.88393 1.51056 -0.63212 O 0.79414 -0.81516 -1.21528 C -0.39471 -2.05552 0.57796 C -0.90395 -1.39163 -0.53562 C -1.41979 -0.00385 -0.38989 C -0.77587 0.80071 0.68211 C 0.27053 0.09778 1.45644 C 0.21723 -1.28238 1.58584 H -0.33149 -3.13786 0.60159 H -1.19664 -1.94156 -1.43215 H 0.82152 0.69966 2.17976 H 0.74743 -1.78313 2.3965 C -2.4054 0.4462 -1.17829 H -2.82497 1.43989 -1.09887 H -2.86138 -0.14492 -1.95958 C -1.11639 2.0685 0.95788 H -0.6464 2.65302 1.735 H -1.87951 2.61352 0.42297 Add virtual bond connecting atoms C5 and O3 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4263 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.9178 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.41 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4877 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.487 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.34 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4794 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.3414 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3872 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.08 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.6947 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 120.0737 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 117.9564 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 120.9597 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 120.4243 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 95.9056 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 93.5159 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 95.6107 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 119.5427 calculate D2E/DX2 analytically ! ! A10 A(4,5,11) 120.9616 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 117.2176 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 115.1624 calculate D2E/DX2 analytically ! ! A13 A(5,6,14) 120.7108 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 124.1229 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 115.2486 calculate D2E/DX2 analytically ! ! A16 A(6,7,17) 123.3436 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 121.4013 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.6282 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 116.2527 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 120.4432 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 119.705 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 119.3827 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 120.5005 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 123.4152 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 123.5073 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.0774 calculate D2E/DX2 analytically ! ! A27 A(7,17,18) 123.2967 calculate D2E/DX2 analytically ! ! A28 A(7,17,19) 123.6916 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0094 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -105.7464 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -64.1427 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 56.0555 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,11) 173.8612 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 66.9491 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -30.4911 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,11) 167.1256 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,3) -103.781 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,6) 158.7788 calculate D2E/DX2 analytically ! ! D10 D(10,4,5,11) -3.6045 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) 1.2902 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,13) -171.3832 calculate D2E/DX2 analytically ! ! D13 D(10,4,9,8) 172.072 calculate D2E/DX2 analytically ! ! D14 D(10,4,9,13) -0.6013 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -69.4811 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,14) 111.2115 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 29.3378 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,14) -149.9696 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,7) -167.6302 calculate D2E/DX2 analytically ! ! D20 D(11,5,6,14) 13.0625 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) -0.7261 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,17) -179.808 calculate D2E/DX2 analytically ! ! D23 D(14,6,7,8) 178.5545 calculate D2E/DX2 analytically ! ! D24 D(14,6,7,17) -0.5274 calculate D2E/DX2 analytically ! ! D25 D(5,6,14,15) 178.8913 calculate D2E/DX2 analytically ! ! D26 D(5,6,14,16) -1.23 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,15) -0.3514 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,16) 179.5273 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -27.3122 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,12) 174.1848 calculate D2E/DX2 analytically ! ! D31 D(17,7,8,9) 151.7893 calculate D2E/DX2 analytically ! ! D32 D(17,7,8,12) -6.7138 calculate D2E/DX2 analytically ! ! D33 D(6,7,17,18) -179.8355 calculate D2E/DX2 analytically ! ! D34 D(6,7,17,19) -0.4262 calculate D2E/DX2 analytically ! ! D35 D(8,7,17,18) 1.1374 calculate D2E/DX2 analytically ! ! D36 D(8,7,17,19) -179.4534 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 28.1756 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) -159.2343 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) -174.233 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -1.6429 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.619809 0.122457 -0.437791 2 8 0 1.883928 1.510564 -0.632115 3 8 0 0.794137 -0.815156 -1.215282 4 6 0 -0.394705 -2.055523 0.577963 5 6 0 -0.903948 -1.391633 -0.535615 6 6 0 -1.419793 -0.003845 -0.389889 7 6 0 -0.775866 0.800706 0.682112 8 6 0 0.270526 0.097780 1.456438 9 6 0 0.217233 -1.282381 1.585840 10 1 0 -0.331486 -3.137857 0.601588 11 1 0 -1.196641 -1.941563 -1.432151 12 1 0 0.821522 0.699664 2.179764 13 1 0 0.747433 -1.783125 2.396498 14 6 0 -2.405397 0.446197 -1.178294 15 1 0 -2.824969 1.439889 -1.098865 16 1 0 -2.861383 -0.144918 -1.959578 17 6 0 -1.116385 2.068498 0.957879 18 1 0 -0.646398 2.653022 1.735002 19 1 0 -1.879510 2.613521 0.422968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426311 0.000000 3 O 1.471511 2.633762 0.000000 4 C 3.135860 4.401526 2.483462 0.000000 5 C 2.944722 4.025458 1.917750 1.392887 0.000000 6 C 3.042602 3.642345 2.498196 2.489362 1.487712 7 C 2.730103 3.050507 2.945509 2.883431 2.511098 8 C 2.325785 2.993506 2.871534 2.418877 2.750639 9 C 2.834761 3.936717 2.897827 1.409976 2.401990 10 H 3.939227 5.295083 3.156419 1.084436 2.161074 11 H 3.630609 4.695439 2.297612 2.167175 1.091728 12 H 2.796788 3.113347 3.717764 3.411163 3.837193 13 H 3.524979 4.616547 3.739532 2.164659 3.387862 14 C 4.105537 4.453032 3.439389 3.658678 2.458659 15 H 4.682809 4.732501 4.265760 4.575570 3.467721 16 H 4.740085 5.198149 3.790254 4.021694 2.722778 17 C 3.636169 3.441112 4.085117 4.203892 3.774674 18 H 4.032429 3.648425 4.775728 4.855150 4.645564 19 H 4.380815 4.061180 4.646297 4.901902 4.232241 6 7 8 9 10 6 C 0.000000 7 C 1.486987 0.000000 8 C 2.505280 1.479399 0.000000 9 C 2.866708 2.478351 1.387238 0.000000 10 H 3.462581 3.964371 3.400373 2.170861 0.000000 11 H 2.211528 3.488151 3.828243 3.397327 2.513107 12 H 3.481599 2.191990 1.090441 2.155554 4.306580 13 H 3.953057 3.454814 2.156144 1.090423 2.494207 14 C 1.339976 2.498431 3.771442 4.184090 4.507164 15 H 2.135775 2.789132 4.232366 4.886040 5.483134 16 H 2.135886 3.496014 4.640789 4.831324 4.681627 17 C 2.490610 1.341379 2.460856 3.660773 5.277229 18 H 3.488874 2.134576 2.729031 4.031812 5.909152 19 H 2.778971 2.138103 3.466939 4.574566 5.958744 11 12 13 14 15 11 H 0.000000 12 H 4.908665 0.000000 13 H 4.296869 2.493332 0.000000 14 C 2.688295 4.664097 5.262067 0.000000 15 H 3.767857 4.959258 5.947053 1.081561 0.000000 16 H 2.505490 5.604575 5.889200 1.080622 1.803820 17 C 4.668969 2.668744 4.514249 2.976012 2.746744 18 H 5.607480 2.483588 4.696780 4.056038 3.774740 19 H 4.965538 3.747633 5.488729 2.745522 2.141794 16 17 18 19 16 H 0.000000 17 C 4.056573 0.000000 18 H 5.136589 1.080035 0.000000 19 H 3.774862 1.079602 1.800988 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 -1.619809 -0.122458 -0.437791 2 8 0 -1.883927 -1.510565 -0.632115 3 8 0 -0.794137 0.815156 -1.215282 4 6 0 0.394704 2.055523 0.577963 5 6 0 0.903948 1.391633 -0.535615 6 6 0 1.419793 0.003846 -0.389889 7 6 0 0.775867 -0.800706 0.682112 8 6 0 -0.270526 -0.097780 1.456438 9 6 0 -0.217233 1.282381 1.585840 10 1 0 0.331485 3.137857 0.601588 11 1 0 1.196640 1.941564 -1.432151 12 1 0 -0.821521 -0.699664 2.179764 13 1 0 -0.747434 1.783125 2.396498 14 6 0 2.405397 -0.446196 -1.178294 15 1 0 2.824970 -1.439888 -1.098865 16 1 0 2.861383 0.144919 -1.959578 17 6 0 1.116386 -2.068497 0.957879 18 1 0 0.646400 -2.653022 1.735002 19 1 0 1.879512 -2.613520 0.422968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955593 1.1016001 0.9365057 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 -3.060994807226 -0.231411688503 -0.827305050494 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 -3.060994807226 -0.231411688503 -0.827305050494 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 -3.060994807226 -0.231411688503 -0.827305050494 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 -3.060994807226 -0.231411688503 -0.827305050494 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -3.060994807226 -0.231411688503 -0.827305050494 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 -3.560106046975 -2.854554015989 -1.194524191541 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 -3.560106046975 -2.854554015989 -1.194524191541 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 -3.560106046975 -2.854554015989 -1.194524191541 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 -3.560106046975 -2.854554015989 -1.194524191541 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 -1.500701754552 1.540420895250 -2.296550111277 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 -1.500701754552 1.540420895250 -2.296550111277 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 -1.500701754552 1.540420895250 -2.296550111277 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 -1.500701754552 1.540420895250 -2.296550111277 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 0.745882846250 3.884375974369 1.092191827889 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 0.745882846250 3.884375974369 1.092191827889 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 0.745882846250 3.884375974369 1.092191827889 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 0.745882846250 3.884375974369 1.092191827889 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 1.708213290663 2.629806182407 -1.012165619717 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 1.708213290663 2.629806182407 -1.012165619717 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 1.708213290663 2.629806182407 -1.012165619717 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 1.708213290663 2.629806182407 -1.012165619717 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 2.683020404117 0.007267428659 -0.736783389276 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 2.683020404117 0.007267428659 -0.736783389276 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 2.683020404117 0.007267428659 -0.736783389276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 2.683020404117 0.007267428659 -0.736783389276 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 1.466175499326 -1.513114241379 1.289004914903 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 1.466175499326 -1.513114241379 1.289004914903 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 1.466175499326 -1.513114241379 1.289004914903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 1.466175499326 -1.513114241379 1.289004914903 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 30 S 6 bf 110 - 110 -0.511219485232 -0.184777617366 2.752268992476 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 -0.511219485232 -0.184777617366 2.752268992476 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 -0.511219485232 -0.184777617366 2.752268992476 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 33 D 1 bf 119 - 124 -0.511219485232 -0.184777617366 2.752268992476 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 34 S 6 bf 125 - 125 -0.410511639522 2.423348743244 2.996803333524 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 -0.410511639522 2.423348743244 2.996803333524 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 -0.410511639522 2.423348743244 2.996803333524 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 37 D 1 bf 134 - 139 -0.410511639522 2.423348743244 2.996803333524 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 38 S 3 bf 140 - 140 0.626415207572 5.929690757800 1.136836607779 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 0.626415207572 5.929690757800 1.136836607779 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 40 S 3 bf 142 - 142 2.261322372095 3.669023556527 -2.706373127990 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 2.261322372095 3.669023556527 -2.706373127990 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 S 3 bf 144 - 144 -1.552450445935 -1.322174071739 4.119157037272 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 -1.552450445935 -1.322174071739 4.119157037272 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 146 - 146 -1.412444917393 3.369617255349 4.528724940957 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 -1.412444917393 3.369617255349 4.528724940957 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 4.545542472982 -0.843187750503 -2.226652921074 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 4.545542472982 -0.843187750503 -2.226652921074 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 4.545542472982 -0.843187750503 -2.226652921074 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 4.545542472982 -0.843187750503 -2.226652921074 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 5.338419602931 -2.720993086896 -2.076553864065 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 5.338419602931 -2.720993086896 -2.076553864065 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 5.407230564170 0.273858151650 -3.703065713079 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 5.407230564170 0.273858151650 -3.703065713079 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 2.109664373249 -3.908893586924 1.810129021391 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 2.109664373249 -3.908893586924 1.810129021391 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 2.109664373249 -3.908893586924 1.810129021391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 2.109664373249 -3.908893586924 1.810129021391 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 1.221518220127 -5.013484317618 3.278678662957 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 1.221518220127 -5.013484317618 3.278678662957 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 3.551762153263 -4.938837058160 0.799293725923 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 3.551762153263 -4.938837058160 0.799293725923 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 728.7426782390 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= 6.24D-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) = -858.130318513 A.U. after 16 cycles NFock= 16 Conv=0.77D-08 -V/T= 2.0060 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 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=151239575. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 3.38D-01 1.72D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 1.60D-01 8.62D-02. 54 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 4.48D-03 1.45D-02. 54 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 2.72D-05 7.60D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 8.10D-08 4.11D-05. 48 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.10D-10 1.19D-06. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 9.27D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 327 with 60 vectors. 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 -- -89.01596 -19.17450 -19.14536 -10.24294 -10.22083 Alpha occ. eigenvalues -- -10.21768 -10.21659 -10.21580 -10.19988 -10.19457 Alpha occ. eigenvalues -- -10.19174 -8.05726 -6.02202 -6.01918 -6.01555 Alpha occ. eigenvalues -- -1.10165 -1.02209 -0.87658 -0.79820 -0.78873 Alpha occ. eigenvalues -- -0.71407 -0.66937 -0.61484 -0.60072 -0.57312 Alpha occ. eigenvalues -- -0.52232 -0.49539 -0.48957 -0.48410 -0.45521 Alpha occ. eigenvalues -- -0.45209 -0.43914 -0.43364 -0.41392 -0.40168 Alpha occ. eigenvalues -- -0.37271 -0.36539 -0.35475 -0.34060 -0.33124 Alpha occ. eigenvalues -- -0.29970 -0.26276 -0.25690 -0.20136 Alpha virt. eigenvalues -- -0.07638 -0.04545 -0.00081 0.03918 0.07649 Alpha virt. eigenvalues -- 0.08541 0.10769 0.10934 0.13510 0.14262 Alpha virt. eigenvalues -- 0.15923 0.16306 0.16725 0.18700 0.20764 Alpha virt. eigenvalues -- 0.23994 0.26409 0.27979 0.30355 0.32948 Alpha virt. eigenvalues -- 0.33065 0.36078 0.38170 0.41492 0.44403 Alpha virt. eigenvalues -- 0.46506 0.46698 0.47851 0.50104 0.50968 Alpha virt. eigenvalues -- 0.53686 0.55894 0.56449 0.57079 0.58044 Alpha virt. eigenvalues -- 0.60908 0.63732 0.64277 0.65548 0.66219 Alpha virt. eigenvalues -- 0.67549 0.67935 0.71555 0.73450 0.77785 Alpha virt. eigenvalues -- 0.79920 0.81140 0.81495 0.81659 0.83610 Alpha virt. eigenvalues -- 0.83964 0.85507 0.87144 0.88659 0.89477 Alpha virt. eigenvalues -- 0.90191 0.93806 0.94867 0.96650 0.99626 Alpha virt. eigenvalues -- 1.00522 1.00858 1.04954 1.08215 1.08719 Alpha virt. eigenvalues -- 1.09558 1.12830 1.15490 1.16957 1.18956 Alpha virt. eigenvalues -- 1.20381 1.21629 1.24735 1.30068 1.30562 Alpha virt. eigenvalues -- 1.33041 1.35540 1.40559 1.44164 1.46900 Alpha virt. eigenvalues -- 1.50182 1.53678 1.57193 1.61557 1.63924 Alpha virt. eigenvalues -- 1.67196 1.69627 1.72103 1.75715 1.77700 Alpha virt. eigenvalues -- 1.80563 1.82341 1.83972 1.84993 1.88462 Alpha virt. eigenvalues -- 1.91460 1.94202 1.96867 1.97245 1.97799 Alpha virt. eigenvalues -- 2.03624 2.07839 2.10601 2.11676 2.13857 Alpha virt. eigenvalues -- 2.17612 2.19884 2.21398 2.23630 2.24514 Alpha virt. eigenvalues -- 2.31418 2.32574 2.34058 2.35003 2.41444 Alpha virt. eigenvalues -- 2.45355 2.52151 2.53219 2.57595 2.62186 Alpha virt. eigenvalues -- 2.65133 2.72387 2.72915 2.77836 2.78968 Alpha virt. eigenvalues -- 2.83323 2.83613 2.94870 3.14467 3.25697 Alpha virt. eigenvalues -- 3.80121 3.90745 3.98982 4.12478 4.15391 Alpha virt. eigenvalues -- 4.18251 4.27261 4.35021 4.41058 4.55426 Alpha virt. eigenvalues -- 4.72085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.038825 0.214134 0.054947 -0.019210 0.004367 -0.007018 2 O 0.214134 8.272307 -0.011121 0.000188 -0.000061 -0.002258 3 O 0.054947 -0.011121 8.527820 -0.047560 -0.007164 -0.023180 4 C -0.019210 0.000188 -0.047560 4.930489 0.479226 -0.023539 5 C 0.004367 -0.000061 -0.007164 0.479226 5.136167 0.371091 6 C -0.007018 -0.002258 -0.023180 -0.023539 0.371091 4.623038 7 C -0.024056 0.001666 -0.006529 -0.028009 -0.015836 0.394266 8 C 0.045202 -0.016411 0.001076 -0.034825 -0.070486 -0.032742 9 C -0.054943 0.001757 -0.006001 0.535588 -0.009331 -0.029223 10 H 0.000451 0.000001 0.000459 0.366613 -0.040911 0.003257 11 H -0.000110 -0.000004 -0.007129 -0.040235 0.365476 -0.036842 12 H -0.009680 0.000287 0.000560 0.004767 0.000249 0.004741 13 H 0.000711 -0.000008 0.000001 -0.037602 0.004191 0.000523 14 C 0.000820 -0.000110 -0.002024 0.005186 -0.079770 0.604956 15 H -0.000064 -0.000001 -0.000046 -0.000216 0.005679 -0.011269 16 H 0.000009 0.000000 0.000044 0.000216 -0.008707 -0.017113 17 C -0.006456 0.003954 0.000137 -0.000452 0.011440 -0.051421 18 H 0.000380 -0.000037 -0.000001 0.000011 -0.000180 0.004615 19 H -0.000257 0.000007 -0.000004 0.000002 -0.000040 -0.013538 7 8 9 10 11 12 1 S -0.024056 0.045202 -0.054943 0.000451 -0.000110 -0.009680 2 O 0.001666 -0.016411 0.001757 0.000001 -0.000004 0.000287 3 O -0.006529 0.001076 -0.006001 0.000459 -0.007129 0.000560 4 C -0.028009 -0.034825 0.535588 0.366613 -0.040235 0.004767 5 C -0.015836 -0.070486 -0.009331 -0.040911 0.365476 0.000249 6 C 0.394266 -0.032742 -0.029223 0.003257 -0.036842 0.004741 7 C 4.673876 0.331364 -0.022588 0.000549 0.004200 -0.035089 8 C 0.331364 5.467630 0.425731 0.004255 0.000351 0.364927 9 C -0.022588 0.425731 4.921308 -0.039235 0.004922 -0.036215 10 H 0.000549 0.004255 -0.039235 0.568685 -0.005090 -0.000145 11 H 0.004200 0.000351 0.004922 -0.005090 0.551123 0.000013 12 H -0.035089 0.364927 -0.036215 -0.000145 0.000013 0.550977 13 H 0.003270 -0.041966 0.365285 -0.005310 -0.000159 -0.005365 14 C -0.058310 0.012593 -0.000688 -0.000169 -0.007243 -0.000102 15 H -0.012270 -0.000043 0.000004 0.000003 0.000010 -0.000008 16 H 0.004390 -0.000194 0.000015 -0.000015 0.005550 0.000002 17 C 0.626412 -0.086493 0.005524 0.000009 -0.000111 -0.007854 18 H -0.015420 -0.009354 0.000192 0.000000 0.000002 0.005840 19 H -0.013193 0.005902 -0.000203 0.000000 -0.000008 0.000006 13 14 15 16 17 18 1 S 0.000711 0.000820 -0.000064 0.000009 -0.006456 0.000380 2 O -0.000008 -0.000110 -0.000001 0.000000 0.003954 -0.000037 3 O 0.000001 -0.002024 -0.000046 0.000044 0.000137 -0.000001 4 C -0.037602 0.005186 -0.000216 0.000216 -0.000452 0.000011 5 C 0.004191 -0.079770 0.005679 -0.008707 0.011440 -0.000180 6 C 0.000523 0.604956 -0.011269 -0.017113 -0.051421 0.004615 7 C 0.003270 -0.058310 -0.012270 0.004390 0.626412 -0.015420 8 C -0.041966 0.012593 -0.000043 -0.000194 -0.086493 -0.009354 9 C 0.365285 -0.000688 0.000004 0.000015 0.005524 0.000192 10 H -0.005310 -0.000169 0.000003 -0.000015 0.000009 0.000000 11 H -0.000159 -0.007243 0.000010 0.005550 -0.000111 0.000002 12 H -0.005365 -0.000102 -0.000008 0.000002 -0.007854 0.005840 13 H 0.562762 0.000008 0.000000 0.000000 -0.000150 -0.000013 14 C 0.000008 5.278677 0.346407 0.355633 -0.037270 0.000187 15 H 0.000000 0.346407 0.548151 -0.043209 0.006555 -0.000116 16 H 0.000000 0.355633 -0.043209 0.549740 0.000191 0.000001 17 C -0.000150 -0.037270 0.006555 0.000191 5.242349 0.355144 18 H -0.000013 0.000187 -0.000116 0.000001 0.355144 0.547486 19 H 0.000003 0.006607 0.005675 -0.000106 0.348830 -0.043575 19 1 S -0.000257 2 O 0.000007 3 O -0.000004 4 C 0.000002 5 C -0.000040 6 C -0.013538 7 C -0.013193 8 C 0.005902 9 C -0.000203 10 H 0.000000 11 H -0.000008 12 H 0.000006 13 H 0.000003 14 C 0.006607 15 H 0.005675 16 H -0.000106 17 C 0.348830 18 H -0.043575 19 H 0.550990 Mulliken charges: 1 1 S 0.761948 2 O -0.464291 3 O -0.474286 4 C -0.090636 5 C -0.145401 6 C 0.241659 7 C 0.191308 8 C -0.366518 9 C -0.061900 10 H 0.146594 11 H 0.165285 12 H 0.162089 13 H 0.153821 14 C -0.425389 15 H 0.154759 16 H 0.153552 17 C -0.410335 18 H 0.154838 19 H 0.152905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.761948 2 O -0.464291 3 O -0.474286 4 C 0.055958 5 C 0.019883 6 C 0.241659 7 C 0.191308 8 C -0.204428 9 C 0.091920 14 C -0.117078 17 C -0.102592 APT charges: 1 1 S 0.121625 2 O -0.061177 3 O -0.233526 4 C -0.484020 5 C -0.562938 6 C -0.620716 7 C -0.646485 8 C -0.656755 9 C -0.494295 10 H 0.649542 11 H 0.562896 12 H 0.524719 13 H 0.631674 14 C -0.498883 15 H 0.544135 16 H 0.605029 17 C -0.499631 18 H 0.561423 19 H 0.557384 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.121625 2 O -0.061177 3 O -0.233526 4 C 0.165522 5 C -0.000043 6 C -0.620716 7 C -0.646485 8 C -0.132036 9 C 0.137379 14 C 0.650281 17 C 0.619176 Electronic spatial extent (au): = 1530.6533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1772 Y= 1.7024 Z= 1.6598 Tot= 3.2238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.3553 YY= -67.0645 ZZ= -67.5545 XY= -4.1886 XZ= -6.6751 YZ= -1.8130 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6972 YY= 1.5936 ZZ= 1.1036 XY= -4.1886 XZ= -6.6751 YZ= -1.8130 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.9904 YYY= 8.3155 ZZZ= -3.2894 XYY= 8.8102 XXY= 0.5853 XXZ= -9.8448 XZZ= -6.8938 YZZ= 0.8730 YYZ= 4.6441 XYZ= -1.2374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -833.7090 YYYY= -656.6370 ZZZZ= -471.8492 XXXY= -16.4591 XXXZ= -15.0861 YYYX= -13.9615 YYYZ= -10.6003 ZZZX= -13.7786 ZZZY= -2.8003 XXYY= -258.4411 XXZZ= -208.0653 YYZZ= -184.9036 XXYZ= -4.2082 YYXZ= -13.1522 ZZXY= 4.9431 N-N= 7.287426782390D+02 E-N=-3.474492297958D+03 KE= 8.530088297313D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 192.629 36.123 238.123 -23.582 -13.137 185.827 Calling FoFJK, ICntrl= 100147 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 0.087675733 -0.050058378 0.058294390 2 8 -0.015064640 0.073977057 -0.029216256 3 8 -0.017625427 -0.010476736 -0.053789659 4 6 -0.004424839 0.000934456 0.018013799 5 6 -0.018490465 0.005105848 0.002078423 6 6 -0.004308677 -0.008289538 0.001315950 7 6 -0.006636396 -0.004633857 0.005530244 8 6 -0.004907273 0.008838006 0.000009133 9 6 -0.015357520 -0.019446613 -0.000902297 10 1 0.002146363 -0.000331240 -0.001581760 11 1 -0.003304007 0.001268400 0.006472362 12 1 -0.001273744 -0.002234736 -0.001486651 13 1 0.001062877 0.001818529 -0.002848134 14 6 -0.006161272 0.002209754 -0.005626347 15 1 0.001385214 0.003278738 0.002878242 16 1 0.001465780 -0.006738329 -0.001484252 17 6 0.002131256 0.008179945 0.002204078 18 1 0.004961513 -0.002079726 0.004685438 19 1 -0.003274477 -0.001321580 -0.004546702 ------------------------------------------------------------------- Cartesian Forces: Max 0.087675733 RMS 0.021136955 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086996143 RMS 0.019540506 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02834 -0.00169 0.00335 0.01280 0.01465 Eigenvalues --- 0.01787 0.01878 0.02138 0.02418 0.02548 Eigenvalues --- 0.02688 0.02953 0.03390 0.03418 0.05983 Eigenvalues --- 0.08029 0.10597 0.11003 0.11282 0.11448 Eigenvalues --- 0.11550 0.11655 0.12229 0.12786 0.15203 Eigenvalues --- 0.17083 0.17985 0.19430 0.19779 0.21354 Eigenvalues --- 0.25292 0.28071 0.29275 0.31787 0.35165 Eigenvalues --- 0.35264 0.35473 0.36086 0.36509 0.37283 Eigenvalues --- 0.37618 0.37871 0.38164 0.41242 0.46431 Eigenvalues --- 0.48640 0.56280 0.60689 0.61786 0.77858 Eigenvalues --- 1.04735 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D6 D17 1 0.64208 -0.25882 0.25753 0.24352 -0.22700 D38 D9 D31 D18 D1 1 -0.21564 0.20735 0.20035 -0.18247 -0.13832 RFO step: Lambda0=5.651256060D-03 Lambda=-5.38395820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.15122237 RMS(Int)= 0.02686532 Iteration 2 RMS(Cart)= 0.04569704 RMS(Int)= 0.00355679 Iteration 3 RMS(Cart)= 0.00431450 RMS(Int)= 0.00143583 Iteration 4 RMS(Cart)= 0.00003400 RMS(Int)= 0.00143569 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69534 0.07319 0.00000 0.07225 0.07225 2.76759 R2 2.78075 0.07135 0.00000 0.10581 0.10581 2.88657 R3 3.62402 0.06149 0.00000 -0.01653 -0.01653 3.60749 R4 2.63218 0.00597 0.00000 0.04349 0.04416 2.67633 R5 2.66447 -0.01709 0.00000 -0.05930 -0.05855 2.60592 R6 2.04929 0.00042 0.00000 0.00098 0.00098 2.05026 R7 2.81137 -0.00400 0.00000 -0.01627 -0.01573 2.79564 R8 2.06307 -0.00507 0.00000 -0.01065 -0.01065 2.05242 R9 2.81000 0.00297 0.00000 -0.00146 -0.00214 2.80786 R10 2.53219 0.00451 0.00000 0.00753 0.00753 2.53972 R11 2.79566 -0.00195 0.00000 0.00214 0.00095 2.79660 R12 2.53484 0.00403 0.00000 0.00155 0.00155 2.53639 R13 2.62150 0.00755 0.00000 0.04845 0.04844 2.66994 R14 2.06063 -0.00286 0.00000 -0.00573 -0.00573 2.05490 R15 2.06060 -0.00244 0.00000 -0.00466 -0.00466 2.05594 R16 2.04385 0.00269 0.00000 0.00513 0.00513 2.04898 R17 2.04208 0.00414 0.00000 0.00742 0.00742 2.04950 R18 2.04097 0.00440 0.00000 0.00780 0.00780 2.04877 R19 2.04015 0.00390 0.00000 0.00858 0.00858 2.04873 A1 2.28105 -0.08700 0.00000 -0.20347 -0.20347 2.07758 A2 2.09568 0.08424 0.00000 -0.00342 -0.00342 2.09227 A3 2.05873 0.00204 0.00000 -0.01738 -0.01917 2.03955 A4 2.11115 -0.00232 0.00000 -0.00923 -0.00855 2.10260 A5 2.10180 0.00059 0.00000 0.01986 0.01998 2.12178 A6 1.67387 0.02031 0.00000 -0.01477 -0.01473 1.65914 A7 1.63216 0.01227 0.00000 0.08732 0.08779 1.71995 A8 1.66872 -0.01932 0.00000 0.02150 0.02130 1.69002 A9 2.08641 -0.00180 0.00000 -0.00553 -0.00860 2.07782 A10 2.11118 -0.00158 0.00000 -0.01556 -0.01577 2.09541 A11 2.04583 -0.00067 0.00000 -0.00647 -0.00817 2.03767 A12 2.00996 -0.00099 0.00000 -0.01410 -0.01770 1.99226 A13 2.10680 -0.00547 0.00000 -0.01235 -0.01090 2.09590 A14 2.16635 0.00643 0.00000 0.02690 0.02835 2.19470 A15 2.01147 -0.00305 0.00000 -0.01559 -0.02061 1.99086 A16 2.15275 0.00858 0.00000 0.02223 0.02472 2.17747 A17 2.11885 -0.00554 0.00000 -0.00652 -0.00403 2.11482 A18 2.08791 0.00146 0.00000 -0.03684 -0.04435 2.04356 A19 2.02899 -0.00046 0.00000 -0.00347 -0.00636 2.02263 A20 2.10213 -0.00150 0.00000 -0.01658 -0.01963 2.08250 A21 2.08925 -0.00172 0.00000 -0.01352 -0.01574 2.07351 A22 2.08362 0.00138 0.00000 0.01594 0.01718 2.10081 A23 2.10313 0.00029 0.00000 -0.00357 -0.00266 2.10047 A24 2.15400 -0.00116 0.00000 -0.00952 -0.00954 2.14446 A25 2.15561 -0.00524 0.00000 -0.02603 -0.02605 2.12956 A26 1.97357 0.00640 0.00000 0.03553 0.03550 2.00908 A27 2.15193 -0.00475 0.00000 -0.02228 -0.02230 2.12964 A28 2.15883 -0.00194 0.00000 -0.01402 -0.01404 2.14479 A29 1.97239 0.00668 0.00000 0.03639 0.03637 2.00876 D1 -1.84562 0.02545 0.00000 0.37026 0.37026 -1.47536 D2 -1.11950 -0.00126 0.00000 -0.23902 -0.23842 -1.35792 D3 0.97835 0.00149 0.00000 -0.23300 -0.23464 0.74372 D4 3.03445 0.00023 0.00000 -0.22441 -0.22338 2.81107 D5 1.16848 0.01864 0.00000 -0.01843 -0.01842 1.15007 D6 -0.53217 -0.00719 0.00000 -0.11037 -0.11022 -0.64239 D7 2.91689 0.00817 0.00000 -0.00552 -0.00566 2.91123 D8 -1.81132 0.01641 0.00000 0.02682 0.02610 -1.78522 D9 2.77121 -0.00943 0.00000 -0.06512 -0.06570 2.70551 D10 -0.06291 0.00593 0.00000 0.03972 0.03886 -0.02405 D11 0.02252 0.00205 0.00000 0.03983 0.03871 0.06123 D12 -2.99120 0.00251 0.00000 0.05021 0.04925 -2.94195 D13 3.00322 0.00399 0.00000 -0.00795 -0.00914 2.99408 D14 -0.01049 0.00446 0.00000 0.00242 0.00140 -0.00910 D15 -1.21267 -0.02276 0.00000 -0.02537 -0.02603 -1.23870 D16 1.94101 -0.02062 0.00000 -0.06413 -0.06396 1.87705 D17 0.51204 0.00767 0.00000 0.00759 0.00666 0.51870 D18 -2.61746 0.00981 0.00000 -0.03117 -0.03128 -2.64874 D19 -2.92570 -0.00727 0.00000 -0.09498 -0.09582 -3.02152 D20 0.22798 -0.00513 0.00000 -0.13375 -0.13375 0.09423 D21 -0.01267 -0.00468 0.00000 0.14805 0.14772 0.13504 D22 -3.13824 -0.00325 0.00000 0.13987 0.13971 -2.99853 D23 3.11636 -0.00700 0.00000 0.18798 0.18782 -2.97900 D24 -0.00921 -0.00557 0.00000 0.17980 0.17982 0.17061 D25 3.12224 -0.00106 0.00000 0.06651 0.06662 -3.09432 D26 -0.02147 -0.00093 0.00000 0.05317 0.05328 0.03181 D27 -0.00613 0.00135 0.00000 0.02446 0.02435 0.01822 D28 3.13334 0.00148 0.00000 0.01112 0.01101 -3.13883 D29 -0.47669 -0.00044 0.00000 -0.21598 -0.21496 -0.69164 D30 3.04010 0.00132 0.00000 -0.05339 -0.05374 2.98635 D31 2.64922 -0.00170 0.00000 -0.20768 -0.20697 2.44225 D32 -0.11718 0.00006 0.00000 -0.04509 -0.04576 -0.16294 D33 -3.13872 -0.00104 0.00000 0.02915 0.02906 -3.10966 D34 -0.00744 -0.00100 0.00000 0.04048 0.04039 0.03295 D35 0.01985 0.00045 0.00000 0.02054 0.02063 0.04048 D36 -3.13205 0.00049 0.00000 0.03187 0.03196 -3.10009 D37 0.49176 0.00242 0.00000 0.12102 0.11867 0.61043 D38 -2.77916 0.00203 0.00000 0.11196 0.10961 -2.66955 D39 -3.04094 0.00086 0.00000 -0.04589 -0.04565 -3.08659 D40 -0.02867 0.00046 0.00000 -0.05494 -0.05471 -0.08338 Item Value Threshold Converged? Maximum Force 0.086996 0.000450 NO RMS Force 0.019541 0.000300 NO Maximum Displacement 0.759478 0.001800 NO RMS Displacement 0.171806 0.001200 NO Predicted change in Energy=-2.875503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.683365 0.164664 -0.514193 2 8 0 1.482030 1.528114 -1.009533 3 8 0 0.884085 -0.976948 -1.139609 4 6 0 -0.453283 -2.033837 0.655260 5 6 0 -0.878892 -1.357719 -0.514140 6 6 0 -1.376430 0.030832 -0.400228 7 6 0 -0.771898 0.803524 0.715683 8 6 0 0.343925 0.108905 1.395789 9 6 0 0.203827 -1.281237 1.605747 10 1 0 -0.470125 -3.117693 0.701034 11 1 0 -1.204347 -1.923967 -1.381920 12 1 0 0.905076 0.701992 2.113990 13 1 0 0.716514 -1.766560 2.433552 14 6 0 -2.274733 0.499208 -1.283349 15 1 0 -2.637352 1.520937 -1.268128 16 1 0 -2.679471 -0.121071 -2.075614 17 6 0 -1.176443 2.020744 1.110934 18 1 0 -0.683661 2.557744 1.913559 19 1 0 -2.014081 2.538665 0.657638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.464546 0.000000 3 O 1.527505 2.578719 0.000000 4 C 3.281202 4.382289 2.475303 0.000000 5 C 2.980404 3.761303 1.909002 1.416254 0.000000 6 C 3.064840 3.283885 2.583067 2.495819 1.479390 7 C 2.819406 2.929435 3.058508 2.855833 2.488952 8 C 2.333503 3.015793 2.810533 2.403178 2.700759 9 C 2.962061 4.045484 2.844701 1.378994 2.381607 10 H 4.109520 5.321698 3.131237 1.084953 2.177441 11 H 3.667998 4.390007 2.305886 2.173999 1.086094 12 H 2.793170 3.282034 3.661310 3.384936 3.785766 13 H 3.654261 4.826564 3.663202 2.145270 3.376590 14 C 4.045993 3.904727 3.489676 3.673174 2.447087 15 H 4.590913 4.127496 4.319313 4.594126 3.456492 16 H 4.642630 4.601568 3.782534 4.009022 2.685066 17 C 3.776847 3.436065 4.277485 4.143697 3.760773 18 H 4.150135 3.780849 4.926836 4.766445 4.611148 19 H 4.547547 4.002932 4.897857 4.831550 4.224160 6 7 8 9 10 6 C 0.000000 7 C 1.485856 0.000000 8 C 2.488251 1.479899 0.000000 9 C 2.871006 2.467890 1.412871 0.000000 10 H 3.456498 3.932839 3.399456 2.155293 0.000000 11 H 2.194213 3.467875 3.774306 3.364849 2.510530 12 H 3.460783 2.185822 1.087408 2.164084 4.298560 13 H 3.954914 3.431002 2.175579 1.087955 2.497057 14 C 1.343960 2.519374 3.766628 4.202395 4.502928 15 H 2.136255 2.816044 4.240082 4.917686 5.485559 16 H 2.127888 3.505003 4.609170 4.817864 4.644430 17 C 2.506663 1.342202 2.459225 3.612902 5.202926 18 H 3.495543 2.126025 2.705703 3.952235 5.807444 19 H 2.795516 2.134738 3.465371 4.517708 5.863452 11 12 13 14 15 11 H 0.000000 12 H 4.854557 0.000000 13 H 4.274613 2.496282 0.000000 14 C 2.650891 4.657706 5.281725 0.000000 15 H 3.732803 4.965701 5.979840 1.084275 0.000000 16 H 2.430563 5.574872 5.879874 1.084547 1.830300 17 C 4.666460 2.660442 4.435794 3.042023 2.836195 18 H 5.587221 2.451138 4.574985 4.121808 3.874920 19 H 4.972983 3.743770 5.398610 2.827500 2.265571 16 17 18 19 16 H 0.000000 17 C 4.123173 0.000000 18 H 5.203153 1.084163 0.000000 19 H 3.871383 1.084140 1.829677 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 -1.637172 -0.622408 -0.216052 2 8 0 -1.157100 -1.966005 -0.546463 3 8 0 -1.214934 0.552898 -1.095620 4 6 0 -0.001854 2.168428 0.334633 5 6 0 0.454005 1.424673 -0.781071 6 6 0 1.288934 0.225063 -0.552109 7 6 0 1.013916 -0.470983 0.731500 8 6 0 -0.162237 0.052017 1.461731 9 6 0 -0.349687 1.452398 1.460661 10 1 0 -0.249254 3.219712 0.231108 11 1 0 0.537105 1.899615 -1.754275 12 1 0 -0.481276 -0.527239 2.324941 13 1 0 -0.877683 1.936943 2.279247 14 6 0 2.178437 -0.164070 -1.481404 15 1 0 2.782314 -1.058858 -1.379725 16 1 0 2.332376 0.393286 -2.398954 17 6 0 1.746082 -1.481189 1.226395 18 1 0 1.487788 -1.977090 2.155251 19 1 0 2.634088 -1.860997 0.733901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2470398 1.1145924 0.9589661 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 724.9758694661 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= 7.30D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988441 0.063501 -0.051778 -0.127556 Ang= 17.44 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) = -858.156996881 A.U. after 17 cycles NFock= 17 Conv=0.75D-08 -V/T= 2.0064 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 0.024175356 -0.008774624 0.019601561 2 8 -0.008477421 0.017033790 -0.009936483 3 8 -0.000196427 -0.006921550 -0.021249695 4 6 -0.006816931 -0.003016786 0.000157668 5 6 -0.003372342 0.001423964 0.004189594 6 6 -0.002133190 -0.002858425 -0.000586812 7 6 -0.001367776 -0.001404729 0.000689492 8 6 0.000205177 0.003198551 0.003014680 9 6 -0.001364751 0.000300771 0.003153894 10 1 0.001285487 -0.000226279 -0.000706830 11 1 -0.002023384 -0.000222597 0.002165082 12 1 -0.001240875 -0.000922962 0.001125158 13 1 0.000990476 0.000607572 -0.000952322 14 6 -0.002161223 0.001373619 -0.001917764 15 1 0.000417588 0.000835491 0.001845968 16 1 0.001057455 -0.002329676 -0.000135439 17 6 0.000186766 0.004177021 0.000100358 18 1 0.001883970 -0.001277026 0.001229027 19 1 -0.001047954 -0.000996125 -0.001787136 ------------------------------------------------------------------- Cartesian Forces: Max 0.024175356 RMS 0.006224740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020383938 RMS 0.004629116 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02557 0.00025 0.00770 0.01283 0.01466 Eigenvalues --- 0.01807 0.01879 0.02136 0.02419 0.02549 Eigenvalues --- 0.02687 0.02948 0.03389 0.03417 0.06033 Eigenvalues --- 0.08061 0.10504 0.11001 0.11266 0.11462 Eigenvalues --- 0.11527 0.11606 0.12219 0.12785 0.15263 Eigenvalues --- 0.17069 0.17950 0.19381 0.19700 0.21321 Eigenvalues --- 0.25393 0.28233 0.29238 0.31766 0.35164 Eigenvalues --- 0.35262 0.35473 0.36074 0.36511 0.37282 Eigenvalues --- 0.37613 0.37869 0.38157 0.41224 0.46414 Eigenvalues --- 0.48717 0.56294 0.60682 0.61784 0.77915 Eigenvalues --- 1.04625 Eigenvectors required to have negative eigenvalues: R3 D37 D17 D6 D29 1 0.66133 -0.25014 -0.24472 0.24358 0.23178 D9 D38 D18 D31 R2 1 0.21776 -0.20583 -0.20359 0.18088 -0.13510 RFO step: Lambda0=2.473431019D-03 Lambda=-6.05664328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08924333 RMS(Int)= 0.00308434 Iteration 2 RMS(Cart)= 0.00464871 RMS(Int)= 0.00112320 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00112319 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76759 0.02038 0.00000 0.02566 0.02566 2.79325 R2 2.88657 0.01834 0.00000 0.05489 0.05489 2.94146 R3 3.60749 0.01838 0.00000 -0.11744 -0.11744 3.49005 R4 2.67633 0.00120 0.00000 0.02895 0.02899 2.70533 R5 2.60592 0.00381 0.00000 -0.01943 -0.01915 2.58677 R6 2.05026 0.00018 0.00000 0.00010 0.00010 2.05037 R7 2.79564 -0.00041 0.00000 0.00439 0.00395 2.79959 R8 2.05242 -0.00101 0.00000 -0.00284 -0.00284 2.04958 R9 2.80786 0.00210 0.00000 -0.00274 -0.00303 2.80483 R10 2.53972 0.00055 0.00000 0.00016 0.00016 2.53988 R11 2.79660 0.00037 0.00000 0.00091 0.00112 2.79772 R12 2.53639 0.00128 0.00000 0.00229 0.00229 2.53869 R13 2.66994 0.00141 0.00000 0.02488 0.02511 2.69505 R14 2.05490 -0.00040 0.00000 -0.00099 -0.00099 2.05392 R15 2.05594 -0.00053 0.00000 -0.00114 -0.00114 2.05480 R16 2.04898 0.00067 0.00000 0.00146 0.00146 2.05045 R17 2.04950 0.00104 0.00000 0.00208 0.00208 2.05157 R18 2.04877 0.00113 0.00000 0.00176 0.00176 2.05053 R19 2.04873 0.00108 0.00000 0.00199 0.00199 2.05072 A1 2.07758 -0.01794 0.00000 -0.07257 -0.07257 2.00501 A2 2.09227 0.00867 0.00000 -0.01929 -0.01929 2.07298 A3 2.03955 0.00041 0.00000 -0.01720 -0.01821 2.02134 A4 2.10260 -0.00071 0.00000 -0.00125 -0.00111 2.10148 A5 2.12178 0.00044 0.00000 0.01231 0.01266 2.13444 A6 1.65914 0.00623 0.00000 0.06851 0.07018 1.72931 A7 1.71995 0.00364 0.00000 0.05864 0.05990 1.77986 A8 1.69002 -0.00545 0.00000 0.03091 0.03108 1.72110 A9 2.07782 -0.00234 0.00000 -0.04080 -0.04657 2.03124 A10 2.09541 0.00040 0.00000 -0.01542 -0.02002 2.07539 A11 2.03767 0.00013 0.00000 -0.00744 -0.01187 2.02579 A12 1.99226 0.00153 0.00000 -0.00451 -0.00666 1.98560 A13 2.09590 -0.00156 0.00000 -0.00438 -0.00331 2.09259 A14 2.19470 0.00006 0.00000 0.00895 0.01003 2.20473 A15 1.99086 0.00064 0.00000 -0.00891 -0.01079 1.98007 A16 2.17747 0.00048 0.00000 0.00378 0.00411 2.18159 A17 2.11482 -0.00113 0.00000 0.00550 0.00582 2.12064 A18 2.04356 -0.00149 0.00000 -0.01309 -0.01495 2.02861 A19 2.02263 0.00115 0.00000 -0.00488 -0.00539 2.01724 A20 2.08250 0.00010 0.00000 -0.01657 -0.01675 2.06575 A21 2.07351 0.00051 0.00000 -0.00728 -0.00806 2.06545 A22 2.10081 0.00031 0.00000 0.00867 0.00889 2.10970 A23 2.10047 -0.00077 0.00000 -0.00424 -0.00390 2.09658 A24 2.14446 -0.00095 0.00000 -0.01042 -0.01048 2.13398 A25 2.12956 -0.00191 0.00000 -0.01363 -0.01369 2.11587 A26 2.00908 0.00287 0.00000 0.02431 0.02425 2.03332 A27 2.12964 -0.00178 0.00000 -0.01432 -0.01433 2.11530 A28 2.14479 -0.00118 0.00000 -0.01052 -0.01053 2.13426 A29 2.00876 0.00297 0.00000 0.02485 0.02484 2.03360 D1 -1.47536 0.00434 0.00000 0.00480 0.00480 -1.47056 D2 -1.35792 0.00196 0.00000 0.06438 0.06397 -1.29395 D3 0.74372 0.00166 0.00000 0.04909 0.04972 0.79344 D4 2.81107 0.00130 0.00000 0.06146 0.06124 2.87231 D5 1.15007 0.00592 0.00000 -0.01714 -0.01725 1.13281 D6 -0.64239 -0.00149 0.00000 -0.11697 -0.11489 -0.75728 D7 2.91123 0.00339 0.00000 0.05755 0.05697 2.96820 D8 -1.78522 0.00513 0.00000 0.01388 0.01357 -1.77165 D9 2.70551 -0.00228 0.00000 -0.08595 -0.08407 2.62144 D10 -0.02405 0.00260 0.00000 0.08857 0.08779 0.06374 D11 0.06123 0.00095 0.00000 0.00523 0.00583 0.06706 D12 -2.94195 0.00055 0.00000 0.02895 0.02935 -2.91260 D13 2.99408 0.00161 0.00000 -0.02792 -0.02746 2.96662 D14 -0.00910 0.00121 0.00000 -0.00420 -0.00394 -0.01304 D15 -1.23870 -0.00665 0.00000 0.06058 0.06121 -1.17750 D16 1.87705 -0.00585 0.00000 0.06335 0.06396 1.94101 D17 0.51870 0.00222 0.00000 0.16522 0.16398 0.68268 D18 -2.64874 0.00302 0.00000 0.16798 0.16673 -2.48200 D19 -3.02152 -0.00242 0.00000 -0.00515 -0.00454 -3.02606 D20 0.09423 -0.00161 0.00000 -0.00238 -0.00179 0.09245 D21 0.13504 -0.00176 0.00000 -0.10029 -0.10046 0.03459 D22 -2.99853 -0.00107 0.00000 -0.15344 -0.15331 3.13134 D23 -2.97900 -0.00259 0.00000 -0.10299 -0.10317 -3.08216 D24 0.17061 -0.00190 0.00000 -0.15614 -0.15602 0.01459 D25 -3.09432 -0.00095 0.00000 -0.05166 -0.05164 3.13722 D26 0.03181 -0.00065 0.00000 -0.03022 -0.03021 0.00161 D27 0.01822 -0.00003 0.00000 -0.04880 -0.04881 -0.03060 D28 -3.13883 0.00027 0.00000 -0.02736 -0.02738 3.11697 D29 -0.69164 0.00122 0.00000 -0.00564 -0.00533 -0.69698 D30 2.98635 0.00161 0.00000 0.06222 0.06253 3.04888 D31 2.44225 0.00056 0.00000 0.04539 0.04545 2.48770 D32 -0.16294 0.00095 0.00000 0.11325 0.11331 -0.04963 D33 -3.10966 -0.00053 0.00000 0.00070 0.00077 -3.10889 D34 0.03295 -0.00047 0.00000 -0.00794 -0.00787 0.02508 D35 0.04048 0.00021 0.00000 -0.05596 -0.05603 -0.01555 D36 -3.10009 0.00027 0.00000 -0.06460 -0.06467 3.11842 D37 0.61043 -0.00068 0.00000 0.05991 0.05969 0.67011 D38 -2.66955 -0.00020 0.00000 0.03725 0.03740 -2.63215 D39 -3.08659 -0.00077 0.00000 -0.00661 -0.00652 -3.09311 D40 -0.08338 -0.00029 0.00000 -0.02927 -0.02881 -0.11219 Item Value Threshold Converged? Maximum Force 0.020384 0.000450 NO RMS Force 0.004629 0.000300 NO Maximum Displacement 0.319549 0.001800 NO RMS Displacement 0.089933 0.001200 NO Predicted change in Energy=-2.187926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.722756 0.177627 -0.425109 2 8 0 1.446131 1.554035 -0.887526 3 8 0 0.915536 -0.933789 -1.157231 4 6 0 -0.463305 -2.031622 0.628438 5 6 0 -0.792067 -1.324126 -0.571910 6 6 0 -1.374885 0.027122 -0.400955 7 6 0 -0.759573 0.808989 0.700442 8 6 0 0.347570 0.098844 1.379991 9 6 0 0.158854 -1.297266 1.601788 10 1 0 -0.499740 -3.115707 0.654393 11 1 0 -1.134977 -1.885503 -1.434238 12 1 0 0.882096 0.673426 2.131960 13 1 0 0.633063 -1.783983 2.450649 14 6 0 -2.349788 0.445520 -1.226164 15 1 0 -2.806450 1.425407 -1.133346 16 1 0 -2.724980 -0.190357 -2.022101 17 6 0 -1.106505 2.060504 1.044116 18 1 0 -0.593862 2.586656 1.842736 19 1 0 -1.901768 2.600519 0.540542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.478123 0.000000 3 O 1.556551 2.558035 0.000000 4 C 3.281708 4.336015 2.508994 0.000000 5 C 2.932772 3.659639 1.846855 1.431597 0.000000 6 C 3.101389 3.244433 2.596408 2.475694 1.481477 7 C 2.797756 2.818132 3.048642 2.856927 2.483972 8 C 2.270623 2.909647 2.797572 2.400258 2.670868 9 C 2.954557 3.997959 2.883898 1.368858 2.372749 10 H 4.117143 5.288707 3.169504 1.085007 2.190670 11 H 3.666263 4.334909 2.277520 2.174195 1.084592 12 H 2.736993 3.195450 3.661016 3.374607 3.755523 13 H 3.647647 4.790287 3.717448 2.140981 3.373178 14 C 4.159215 3.968940 3.545361 3.624169 2.446669 15 H 4.751027 4.261621 4.406763 4.532688 3.454400 16 H 4.740058 4.661366 3.814977 3.940912 2.669202 17 C 3.702508 3.240941 4.230883 4.163171 3.763792 18 H 4.038968 3.561209 4.865349 4.777035 4.600437 19 H 4.465430 3.787207 4.828144 4.851148 4.227508 6 7 8 9 10 6 C 0.000000 7 C 1.484251 0.000000 8 C 2.478662 1.480492 0.000000 9 C 2.849095 2.468246 1.426159 0.000000 10 H 3.428850 3.933557 3.402612 2.153609 0.000000 11 H 2.187090 3.458045 3.749061 3.352234 2.505854 12 H 3.453597 2.182360 1.086886 2.165130 4.295370 13 H 3.929835 3.424348 2.184686 1.087351 2.506645 14 C 1.344046 2.524421 3.766691 4.162679 4.431874 15 H 2.130956 2.816462 4.245524 4.866922 5.398021 16 H 2.120888 3.503393 4.593303 4.761756 4.546755 17 C 2.508964 1.343415 2.464803 3.631356 5.226203 18 H 3.492186 2.119528 2.699933 3.963520 5.825630 19 H 2.790411 2.130671 3.467358 4.534880 5.886755 11 12 13 14 15 11 H 0.000000 12 H 4.830577 0.000000 13 H 4.269499 2.490470 0.000000 14 C 2.636803 4.666263 5.233262 0.000000 15 H 3.721086 4.983279 5.914005 1.085050 0.000000 16 H 2.397334 5.568963 5.815633 1.085645 1.845865 17 C 4.659830 2.657427 4.447978 3.050917 2.834520 18 H 5.570599 2.433629 4.580108 4.133508 3.886015 19 H 4.961060 3.741149 5.412738 2.822409 2.236345 16 17 18 19 16 H 0.000000 17 C 4.133706 0.000000 18 H 5.214445 1.085096 0.000000 19 H 3.877346 1.085194 1.845676 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 -1.677859 -0.499709 -0.299845 2 8 0 -1.178809 -1.837269 -0.682901 3 8 0 -1.117116 0.676853 -1.150799 4 6 0 0.119419 2.134725 0.474205 5 6 0 0.516597 1.405950 -0.692245 6 6 0 1.340088 0.195823 -0.463709 7 6 0 0.924989 -0.595081 0.721688 8 6 0 -0.260648 -0.041006 1.413875 9 6 0 -0.316636 1.379377 1.529230 10 1 0 -0.038735 3.206988 0.424403 11 1 0 0.714297 1.950879 -1.608928 12 1 0 -0.649160 -0.641165 2.232525 13 1 0 -0.832588 1.838793 2.368910 14 6 0 2.336810 -0.106478 -1.313191 15 1 0 2.966031 -0.980431 -1.180445 16 1 0 2.555768 0.522363 -2.170654 17 6 0 1.506390 -1.735613 1.129024 18 1 0 1.132734 -2.280797 1.989599 19 1 0 2.362734 -2.164154 0.618463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666000 1.1275904 0.9580754 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 726.5736470994 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= 8.05D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998528 -0.036153 0.027682 0.029481 Ang= -6.22 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) = -858.159069072 A.U. after 15 cycles NFock= 15 Conv=0.64D-08 -V/T= 2.0065 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 0.003621084 0.003211040 0.010010986 2 8 0.001614206 0.007092639 -0.004621102 3 8 -0.007158012 -0.010458658 -0.008904053 4 6 0.000493831 -0.003283762 -0.002736838 5 6 0.000823998 0.001913031 0.002605341 6 6 -0.000586731 0.001434807 -0.004540309 7 6 -0.001121966 -0.000145067 0.000656722 8 6 0.000912670 0.001982221 0.003162270 9 6 0.001348101 -0.001209991 0.002168741 10 1 0.000131093 -0.000127240 0.000439540 11 1 0.000144539 -0.000236110 -0.000258809 12 1 -0.000651501 -0.000059169 0.001026960 13 1 -0.000217569 0.000163454 0.000262817 14 6 -0.000547349 -0.000442834 0.000846801 15 1 -0.000311771 -0.000143684 0.000043160 16 1 0.000252590 0.000031405 -0.000132873 17 6 0.001160060 0.000352573 -0.000311045 18 1 0.000220385 -0.000046218 0.000009882 19 1 -0.000127657 -0.000028436 0.000271809 ------------------------------------------------------------------- Cartesian Forces: Max 0.010458658 RMS 0.003020544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012609624 RMS 0.002239483 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02947 -0.00021 0.00839 0.01269 0.01453 Eigenvalues --- 0.01800 0.01895 0.02130 0.02411 0.02533 Eigenvalues --- 0.02690 0.02932 0.03388 0.03419 0.06367 Eigenvalues --- 0.07929 0.10384 0.10971 0.11089 0.11445 Eigenvalues --- 0.11493 0.11586 0.12177 0.12787 0.15653 Eigenvalues --- 0.17103 0.17865 0.19415 0.19828 0.21284 Eigenvalues --- 0.25461 0.28313 0.29191 0.31779 0.35163 Eigenvalues --- 0.35258 0.35473 0.36064 0.36508 0.37281 Eigenvalues --- 0.37601 0.37862 0.38135 0.41230 0.46322 Eigenvalues --- 0.48625 0.56215 0.60672 0.61786 0.77849 Eigenvalues --- 1.04426 Eigenvectors required to have negative eigenvalues: R3 D17 D6 D37 D9 1 0.69156 -0.23732 0.22664 -0.22575 0.21407 D18 D29 D38 R2 D31 1 -0.21138 0.19858 -0.19660 -0.16144 0.14381 RFO step: Lambda0=9.540946620D-05 Lambda=-3.89901321D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14396242 RMS(Int)= 0.03457831 Iteration 2 RMS(Cart)= 0.06880599 RMS(Int)= 0.00274068 Iteration 3 RMS(Cart)= 0.00303706 RMS(Int)= 0.00220803 Iteration 4 RMS(Cart)= 0.00000447 RMS(Int)= 0.00220803 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00220803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79325 0.00775 0.00000 0.00812 0.00812 2.80137 R2 2.94146 0.01261 0.00000 0.01869 0.01869 2.96014 R3 3.49005 -0.00070 0.00000 0.01223 0.01223 3.50228 R4 2.70533 0.00229 0.00000 -0.01318 -0.01218 2.69315 R5 2.58677 0.00292 0.00000 0.03015 0.03122 2.61798 R6 2.05037 0.00013 0.00000 -0.00004 -0.00004 2.05033 R7 2.79959 0.00121 0.00000 0.00342 0.00458 2.80417 R8 2.04958 0.00028 0.00000 0.00177 0.00177 2.05135 R9 2.80483 0.00356 0.00000 0.01384 0.01271 2.81753 R10 2.53988 -0.00020 0.00000 -0.00039 -0.00039 2.53949 R11 2.79772 0.00209 0.00000 -0.01666 -0.01854 2.77918 R12 2.53869 -0.00007 0.00000 0.00776 0.00776 2.54644 R13 2.69505 0.00159 0.00000 -0.01631 -0.01644 2.67861 R14 2.05392 0.00036 0.00000 0.00175 0.00175 2.05566 R15 2.05480 0.00004 0.00000 -0.00036 -0.00036 2.05444 R16 2.05045 0.00000 0.00000 0.00057 0.00057 2.05101 R17 2.05157 -0.00001 0.00000 0.00018 0.00018 2.05175 R18 2.05053 0.00009 0.00000 0.00032 0.00032 2.05086 R19 2.05072 -0.00005 0.00000 -0.00155 -0.00155 2.04917 A1 2.00501 0.00144 0.00000 0.00877 0.00877 2.01377 A2 2.07298 0.00196 0.00000 -0.02478 -0.02478 2.04819 A3 2.02134 0.00141 0.00000 0.00868 0.00644 2.02779 A4 2.10148 -0.00022 0.00000 0.00766 0.00893 2.11041 A5 2.13444 -0.00092 0.00000 -0.00888 -0.00828 2.12616 A6 1.72931 0.00149 0.00000 -0.02140 -0.02144 1.70787 A7 1.77986 0.00113 0.00000 0.06019 0.06094 1.84079 A8 1.72110 -0.00232 0.00000 -0.00043 -0.00066 1.72044 A9 2.03124 0.00005 0.00000 0.00472 0.00192 2.03317 A10 2.07539 -0.00109 0.00000 -0.00874 -0.00767 2.06772 A11 2.02579 0.00086 0.00000 -0.01734 -0.01670 2.00909 A12 1.98560 -0.00108 0.00000 0.01988 0.01277 1.99837 A13 2.09259 0.00008 0.00000 -0.01200 -0.01077 2.08183 A14 2.20473 0.00102 0.00000 -0.00566 -0.00449 2.20024 A15 1.98007 0.00181 0.00000 0.01834 0.00810 1.98817 A16 2.18159 0.00048 0.00000 -0.00526 -0.00265 2.17894 A17 2.12064 -0.00227 0.00000 -0.01716 -0.01432 2.10632 A18 2.02861 -0.00043 0.00000 0.07990 0.06840 2.09701 A19 2.01724 0.00042 0.00000 0.01407 0.01202 2.02926 A20 2.06575 0.00012 0.00000 0.00973 0.00603 2.07178 A21 2.06545 -0.00056 0.00000 0.02426 0.02030 2.08575 A22 2.10970 0.00057 0.00000 -0.00285 -0.00126 2.10843 A23 2.09658 0.00010 0.00000 -0.01361 -0.01256 2.08401 A24 2.13398 0.00032 0.00000 0.00331 0.00323 2.13721 A25 2.11587 -0.00026 0.00000 -0.00364 -0.00372 2.11215 A26 2.03332 -0.00005 0.00000 0.00020 0.00012 2.03344 A27 2.11530 -0.00031 0.00000 -0.00930 -0.00932 2.10598 A28 2.13426 0.00028 0.00000 0.00984 0.00983 2.14409 A29 2.03360 0.00003 0.00000 -0.00061 -0.00063 2.03297 D1 -1.47056 -0.00947 0.00000 -0.10518 -0.10518 -1.57574 D2 -1.29395 -0.00346 0.00000 -0.08940 -0.08799 -1.38194 D3 0.79344 -0.00256 0.00000 -0.07321 -0.07475 0.71869 D4 2.87231 -0.00208 0.00000 -0.07424 -0.07411 2.79820 D5 1.13281 0.00277 0.00000 0.11271 0.11290 1.24571 D6 -0.75728 0.00058 0.00000 0.05336 0.05363 -0.70365 D7 2.96820 0.00060 0.00000 0.09628 0.09686 3.06507 D8 -1.77165 0.00169 0.00000 0.08043 0.07940 -1.69225 D9 2.62144 -0.00049 0.00000 0.02107 0.02013 2.64157 D10 0.06374 -0.00048 0.00000 0.06399 0.06337 0.12711 D11 0.06706 -0.00037 0.00000 0.01191 0.00993 0.07699 D12 -2.91260 -0.00114 0.00000 -0.04154 -0.04416 -2.95676 D13 2.96662 0.00084 0.00000 0.04739 0.04634 3.01296 D14 -0.01304 0.00008 0.00000 -0.00606 -0.00775 -0.02079 D15 -1.17750 -0.00310 0.00000 0.05935 0.05872 -1.11878 D16 1.94101 -0.00206 0.00000 0.15684 0.15671 2.09772 D17 0.68268 -0.00067 0.00000 0.07088 0.07021 0.75288 D18 -2.48200 0.00037 0.00000 0.16837 0.16820 -2.31380 D19 -3.02606 -0.00134 0.00000 0.03184 0.03121 -2.99485 D20 0.09245 -0.00030 0.00000 0.12932 0.12921 0.22165 D21 0.03459 -0.00060 0.00000 -0.22467 -0.22376 -0.18917 D22 3.13134 -0.00014 0.00000 -0.32820 -0.32841 2.80293 D23 -3.08216 -0.00171 0.00000 -0.32950 -0.32944 2.87158 D24 0.01459 -0.00124 0.00000 -0.43303 -0.43408 -0.41950 D25 3.13722 -0.00083 0.00000 -0.15727 -0.15702 2.98020 D26 0.00161 -0.00081 0.00000 -0.13244 -0.13218 -0.13058 D27 -0.03060 0.00032 0.00000 -0.04619 -0.04645 -0.07705 D28 3.11697 0.00034 0.00000 -0.02136 -0.02161 3.09536 D29 -0.69698 0.00116 0.00000 0.27955 0.27983 -0.41714 D30 3.04888 0.00095 0.00000 0.11464 0.11249 -3.12181 D31 2.48770 0.00064 0.00000 0.37872 0.37936 2.86706 D32 -0.04963 0.00043 0.00000 0.21381 0.21202 0.16239 D33 -3.10889 -0.00020 0.00000 -0.00588 -0.00578 -3.11467 D34 0.02508 -0.00006 0.00000 -0.01705 -0.01695 0.00814 D35 -0.01555 0.00041 0.00000 -0.11641 -0.11651 -0.13205 D36 3.11842 0.00054 0.00000 -0.12757 -0.12767 2.99075 D37 0.67011 -0.00121 0.00000 -0.16543 -0.16902 0.50109 D38 -2.63215 -0.00041 0.00000 -0.11140 -0.11467 -2.74682 D39 -3.09311 -0.00089 0.00000 0.00674 0.00520 -3.08790 D40 -0.11219 -0.00009 0.00000 0.06077 0.05956 -0.05263 Item Value Threshold Converged? Maximum Force 0.012610 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.685687 0.001800 NO RMS Displacement 0.198288 0.001200 NO Predicted change in Energy=-3.805610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732512 0.270270 -0.399589 2 8 0 1.558491 1.623688 -0.978851 3 8 0 0.993539 -0.884485 -1.157343 4 6 0 -0.407424 -2.054228 0.532835 5 6 0 -0.734788 -1.285209 -0.621506 6 6 0 -1.388284 0.025066 -0.380492 7 6 0 -0.791604 0.818170 0.732147 8 6 0 0.167745 0.064702 1.553630 9 6 0 0.096630 -1.349688 1.613957 10 1 0 -0.371270 -3.137727 0.489015 11 1 0 -1.064233 -1.806986 -1.514583 12 1 0 0.612297 0.601567 2.388783 13 1 0 0.529242 -1.870083 2.464813 14 6 0 -2.481530 0.354496 -1.089150 15 1 0 -3.084675 1.226633 -0.857683 16 1 0 -2.821502 -0.264877 -1.913544 17 6 0 -0.947373 2.145977 0.900887 18 1 0 -0.460748 2.660240 1.723403 19 1 0 -1.538918 2.758770 0.229745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.482420 0.000000 3 O 1.566439 2.577200 0.000000 4 C 3.294243 4.435886 2.487509 0.000000 5 C 2.925121 3.721358 1.853325 1.425152 0.000000 6 C 3.130472 3.405452 2.665307 2.473806 1.483902 7 C 2.819962 3.016508 3.107401 2.904821 2.501961 8 C 2.511139 3.282997 2.988689 2.421302 2.714414 9 C 3.058552 4.207215 2.949740 1.385378 2.385940 10 H 4.102434 5.343191 3.106494 1.084988 2.190257 11 H 3.657867 4.351461 2.283212 2.164358 1.085528 12 H 3.023187 3.644307 3.863769 3.396708 3.799527 13 H 3.772767 5.012446 3.782458 2.154945 3.386032 14 C 4.270918 4.236129 3.689964 3.568571 2.440991 15 H 4.932522 4.661687 4.602005 4.457046 3.447768 16 H 4.828818 4.860521 3.938311 3.874831 2.657973 17 C 3.520127 3.175776 4.145738 4.250732 3.759775 18 H 3.876782 3.529014 4.793613 4.862767 4.597855 19 H 4.158239 3.513269 4.648727 4.953492 4.210110 6 7 8 9 10 6 C 0.000000 7 C 1.490975 0.000000 8 C 2.482665 1.470680 0.000000 9 C 2.841258 2.503230 1.417461 0.000000 10 H 3.434184 3.985588 3.417527 2.163679 0.000000 11 H 2.178895 3.466058 3.799331 3.368158 2.503093 12 H 3.464616 2.182270 1.087811 2.161867 4.307998 13 H 3.919726 3.460270 2.168946 1.087161 2.514283 14 C 1.343841 2.527442 3.753255 4.105842 4.374863 15 H 2.132890 2.820031 4.212215 4.781960 5.312608 16 H 2.118591 3.506159 4.589719 4.704846 4.475399 17 C 2.516862 1.347519 2.449748 3.717268 5.330953 18 H 3.497262 2.117847 2.675938 4.049960 5.928587 19 H 2.805034 2.139349 3.453024 4.633626 6.016585 11 12 13 14 15 11 H 0.000000 12 H 4.883457 0.000000 13 H 4.287042 2.474214 0.000000 14 C 2.619490 4.661420 5.161797 0.000000 15 H 3.703586 4.959623 5.804225 1.085350 0.000000 16 H 2.371764 5.572407 5.742315 1.085739 1.846268 17 C 4.634011 2.651718 4.555765 3.085983 2.916474 18 H 5.550212 2.415014 4.696126 4.160585 3.949965 19 H 4.910614 3.733992 5.540676 2.899747 2.432963 16 17 18 19 16 H 0.000000 17 C 4.152782 0.000000 18 H 5.230378 1.085266 0.000000 19 H 3.921881 1.084377 1.844769 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 -1.768289 0.045424 -0.201546 2 8 0 -1.892665 -1.357818 -0.663076 3 8 0 -0.928935 0.986113 -1.131236 4 6 0 0.826686 2.011238 0.302156 5 6 0 0.890260 1.109021 -0.799217 6 6 0 1.331742 -0.274971 -0.496519 7 6 0 0.732194 -0.859261 0.737236 8 6 0 0.011006 0.115879 1.569036 9 6 0 0.329599 1.494671 1.487624 10 1 0 0.972233 3.076845 0.158996 11 1 0 1.205437 1.492353 -1.764666 12 1 0 -0.425752 -0.265982 2.489230 13 1 0 0.087440 2.148618 2.321669 14 6 0 2.268956 -0.849714 -1.269312 15 1 0 2.735191 -1.795734 -1.013077 16 1 0 2.618615 -0.367273 -2.176956 17 6 0 0.675450 -2.176342 1.016314 18 1 0 0.199998 -2.529435 1.925750 19 1 0 1.076893 -2.935656 0.354377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511492 1.0924565 0.9200034 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 718.0317131724 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= 8.37D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984496 0.014533 -0.020180 0.173632 Ang= 20.20 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) = -858.158145166 A.U. after 17 cycles NFock= 17 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 0.014850835 -0.008038223 -0.002268791 2 8 -0.007880233 0.001385301 0.003376973 3 8 0.000895454 0.007427630 -0.000269180 4 6 0.000357994 0.004519079 0.003974211 5 6 -0.006205359 -0.004463055 0.002382301 6 6 0.002409392 0.001573354 0.001727317 7 6 0.002761178 -0.005757144 -0.001192765 8 6 -0.006346336 -0.001566157 -0.000537699 9 6 -0.003672573 0.002535497 -0.002452298 10 1 0.000943601 0.000200064 -0.000638038 11 1 0.000976135 -0.000324446 -0.000074812 12 1 0.002119613 -0.000076971 -0.002070621 13 1 0.001109343 -0.000204782 -0.000791563 14 6 -0.000580323 0.000763123 -0.000285262 15 1 0.001280849 0.001180141 -0.000001195 16 1 -0.000471077 -0.000390697 0.000186342 17 6 -0.001946900 0.001910581 -0.000889072 18 1 0.000340409 0.000269629 0.000090274 19 1 -0.000942001 -0.000942926 -0.000266123 ------------------------------------------------------------------- Cartesian Forces: Max 0.014850835 RMS 0.003434671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021498634 RMS 0.003418677 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03097 0.00063 0.00970 0.01268 0.01476 Eigenvalues --- 0.01804 0.01898 0.02124 0.02435 0.02535 Eigenvalues --- 0.02696 0.02968 0.03388 0.03422 0.06360 Eigenvalues --- 0.07915 0.10546 0.10992 0.11162 0.11485 Eigenvalues --- 0.11538 0.11621 0.12214 0.12825 0.16157 Eigenvalues --- 0.17133 0.17908 0.19315 0.19896 0.21252 Eigenvalues --- 0.25503 0.28370 0.29251 0.31796 0.35162 Eigenvalues --- 0.35254 0.35473 0.36013 0.36508 0.37280 Eigenvalues --- 0.37605 0.37864 0.38144 0.41167 0.46419 Eigenvalues --- 0.48688 0.56219 0.60674 0.61780 0.77849 Eigenvalues --- 1.04430 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D6 D38 1 -0.67803 0.25440 -0.24642 -0.22683 0.22105 D17 D31 D9 D18 R2 1 0.21581 -0.21323 -0.21029 0.17151 0.15730 RFO step: Lambda0=1.126514861D-03 Lambda=-5.60041784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07910162 RMS(Int)= 0.00381088 Iteration 2 RMS(Cart)= 0.00466661 RMS(Int)= 0.00019305 Iteration 3 RMS(Cart)= 0.00001877 RMS(Int)= 0.00019246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80137 0.00087 0.00000 0.00731 0.00731 2.80868 R2 2.96014 -0.00108 0.00000 0.03009 0.03009 2.99023 R3 3.50228 0.00726 0.00000 -0.13151 -0.13151 3.37077 R4 2.69315 -0.00241 0.00000 0.02239 0.02237 2.71551 R5 2.61798 -0.00327 0.00000 -0.03268 -0.03261 2.58538 R6 2.05033 -0.00014 0.00000 -0.00031 -0.00031 2.05002 R7 2.80417 -0.00074 0.00000 0.00565 0.00555 2.80972 R8 2.05135 -0.00008 0.00000 -0.00006 -0.00006 2.05129 R9 2.81753 -0.00744 0.00000 -0.01265 -0.01272 2.80482 R10 2.53949 0.00025 0.00000 -0.00258 -0.00258 2.53691 R11 2.77918 -0.00461 0.00000 -0.00348 -0.00344 2.77574 R12 2.54644 0.00138 0.00000 0.00070 0.00070 2.54714 R13 2.67861 -0.00244 0.00000 0.01668 0.01677 2.69538 R14 2.05566 -0.00076 0.00000 -0.00192 -0.00192 2.05374 R15 2.05444 -0.00008 0.00000 0.00023 0.00023 2.05467 R16 2.05101 0.00024 0.00000 0.00011 0.00011 2.05113 R17 2.05175 0.00023 0.00000 0.00016 0.00016 2.05191 R18 2.05086 0.00035 0.00000 0.00021 0.00021 2.05107 R19 2.04917 0.00015 0.00000 -0.00014 -0.00014 2.04903 A1 2.01377 -0.00445 0.00000 -0.02151 -0.02151 1.99226 A2 2.04819 0.00728 0.00000 0.03940 0.03940 2.08760 A3 2.02779 -0.00178 0.00000 -0.00762 -0.00822 2.01956 A4 2.11041 0.00034 0.00000 -0.00500 -0.00477 2.10565 A5 2.12616 0.00133 0.00000 0.00896 0.00914 2.13530 A6 1.70787 -0.00008 0.00000 0.04539 0.04550 1.75337 A7 1.84079 -0.00005 0.00000 -0.01935 -0.01913 1.82166 A8 1.72044 -0.00040 0.00000 -0.01136 -0.01144 1.70900 A9 2.03317 -0.00022 0.00000 -0.01283 -0.01331 2.01986 A10 2.06772 0.00258 0.00000 -0.00406 -0.00385 2.06387 A11 2.00909 -0.00193 0.00000 0.00758 0.00767 2.01676 A12 1.99837 0.00114 0.00000 -0.02133 -0.02200 1.97637 A13 2.08183 0.00222 0.00000 0.01563 0.01594 2.09777 A14 2.20024 -0.00331 0.00000 0.00632 0.00664 2.20687 A15 1.98817 -0.00044 0.00000 0.00137 0.00079 1.98897 A16 2.17894 -0.00416 0.00000 -0.01246 -0.01215 2.16679 A17 2.10632 0.00458 0.00000 0.01011 0.01036 2.11668 A18 2.09701 0.00054 0.00000 -0.01110 -0.01150 2.08551 A19 2.02926 0.00016 0.00000 0.00153 0.00156 2.03082 A20 2.07178 -0.00008 0.00000 -0.00045 -0.00037 2.07141 A21 2.08575 0.00080 0.00000 -0.01009 -0.01078 2.07497 A22 2.10843 -0.00076 0.00000 0.00266 0.00264 2.11107 A23 2.08401 -0.00012 0.00000 0.00361 0.00357 2.08758 A24 2.13721 -0.00148 0.00000 -0.00780 -0.00786 2.12935 A25 2.11215 0.00083 0.00000 0.00619 0.00613 2.11828 A26 2.03344 0.00066 0.00000 0.00213 0.00207 2.03552 A27 2.10598 0.00085 0.00000 0.00668 0.00667 2.11265 A28 2.14409 -0.00156 0.00000 -0.00976 -0.00978 2.13431 A29 2.03297 0.00071 0.00000 0.00323 0.00322 2.03619 D1 -1.57574 0.02150 0.00000 0.03425 0.03425 -1.54148 D2 -1.38194 0.00959 0.00000 0.15138 0.15174 -1.23020 D3 0.71869 0.00931 0.00000 0.14944 0.14901 0.86770 D4 2.79820 0.00703 0.00000 0.14681 0.14688 2.94508 D5 1.24571 0.00032 0.00000 -0.04564 -0.04567 1.20004 D6 -0.70365 0.00050 0.00000 -0.04539 -0.04524 -0.74889 D7 3.06507 0.00052 0.00000 -0.03310 -0.03302 3.03204 D8 -1.69225 0.00078 0.00000 -0.02716 -0.02731 -1.71955 D9 2.64157 0.00096 0.00000 -0.02692 -0.02688 2.61470 D10 0.12711 0.00099 0.00000 -0.01462 -0.01466 0.11244 D11 0.07699 0.00040 0.00000 -0.01910 -0.01915 0.05785 D12 -2.95676 0.00138 0.00000 0.02176 0.02174 -2.93501 D13 3.01296 -0.00019 0.00000 -0.03955 -0.03965 2.97331 D14 -0.02079 0.00079 0.00000 0.00132 0.00123 -0.01956 D15 -1.11878 0.00043 0.00000 0.02365 0.02356 -1.09522 D16 2.09772 -0.00008 0.00000 0.01493 0.01496 2.11268 D17 0.75288 0.00020 0.00000 0.06076 0.06063 0.81352 D18 -2.31380 -0.00031 0.00000 0.05204 0.05204 -2.26176 D19 -2.99485 0.00178 0.00000 0.04502 0.04488 -2.94996 D20 0.22165 0.00127 0.00000 0.03629 0.03629 0.25794 D21 -0.18917 0.00030 0.00000 -0.01726 -0.01709 -0.20627 D22 2.80293 0.00058 0.00000 -0.02363 -0.02339 2.77954 D23 2.87158 0.00115 0.00000 -0.00751 -0.00751 2.86407 D24 -0.41950 0.00143 0.00000 -0.01387 -0.01381 -0.43331 D25 2.98020 0.00159 0.00000 0.04024 0.04022 3.02043 D26 -0.13058 0.00094 0.00000 0.01940 0.01938 -0.11119 D27 -0.07705 0.00077 0.00000 0.03162 0.03164 -0.04541 D28 3.09536 0.00012 0.00000 0.01078 0.01080 3.10616 D29 -0.41714 -0.00024 0.00000 -0.04238 -0.04219 -0.45933 D30 -3.12181 -0.00173 0.00000 -0.01814 -0.01810 -3.13991 D31 2.86706 0.00030 0.00000 -0.03421 -0.03399 2.83307 D32 0.16239 -0.00119 0.00000 -0.00997 -0.00990 0.15249 D33 -3.11467 0.00032 0.00000 0.00865 0.00867 -3.10600 D34 0.00814 0.00075 0.00000 0.01877 0.01879 0.02693 D35 -0.13205 0.00015 0.00000 0.00100 0.00098 -0.13107 D36 2.99075 0.00057 0.00000 0.01113 0.01110 3.00186 D37 0.50109 0.00012 0.00000 0.06370 0.06360 0.56470 D38 -2.74682 -0.00089 0.00000 0.02337 0.02324 -2.72359 D39 -3.08790 0.00171 0.00000 0.03928 0.03934 -3.04856 D40 -0.05263 0.00070 0.00000 -0.00106 -0.00103 -0.05366 Item Value Threshold Converged? Maximum Force 0.021499 0.000450 NO RMS Force 0.003419 0.000300 NO Maximum Displacement 0.541644 0.001800 NO RMS Displacement 0.078725 0.001200 NO Predicted change in Energy=-2.479759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.756189 0.218765 -0.309904 2 8 0 1.529817 1.637088 -0.692226 3 8 0 0.922886 -0.822246 -1.161830 4 6 0 -0.413901 -2.052212 0.534517 5 6 0 -0.719828 -1.277117 -0.636197 6 6 0 -1.401573 0.021217 -0.390738 7 6 0 -0.775034 0.815508 0.695326 8 6 0 0.205766 0.066832 1.492235 9 6 0 0.091251 -1.351162 1.595229 10 1 0 -0.385351 -3.135682 0.488436 11 1 0 -1.024322 -1.803154 -1.535570 12 1 0 0.687631 0.611277 2.300014 13 1 0 0.528515 -1.864916 2.447896 14 6 0 -2.517048 0.336680 -1.067820 15 1 0 -3.099649 1.222591 -0.835756 16 1 0 -2.886329 -0.291529 -1.872801 17 6 0 -0.928528 2.146282 0.844618 18 1 0 -0.419968 2.682741 1.639369 19 1 0 -1.552417 2.735336 0.181678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.486289 0.000000 3 O 1.582363 2.576279 0.000000 4 C 3.252641 4.346709 2.485439 0.000000 5 C 2.911149 3.681933 1.783733 1.436989 0.000000 6 C 3.164967 3.360801 2.590197 2.476026 1.486841 7 C 2.788132 2.812940 3.002365 2.894840 2.480943 8 C 2.382141 2.998446 2.889425 2.406566 2.682004 9 C 2.977619 4.028841 2.927924 1.368123 2.375414 10 H 4.059046 5.276473 3.128394 1.084825 2.197940 11 H 3.649883 4.366935 2.212121 2.172534 1.085496 12 H 2.847376 3.273387 3.754290 3.380018 3.764081 13 H 3.668019 4.809054 3.777937 2.141085 3.378683 14 C 4.341532 4.267230 3.631128 3.563358 2.453700 15 H 4.986316 4.650201 4.524209 4.451430 3.457154 16 H 4.925040 4.961419 3.911171 3.874028 2.682220 17 C 3.500849 2.943574 4.033078 4.241269 3.735777 18 H 3.821845 3.214247 4.683471 4.862151 4.576963 19 H 4.185888 3.386743 4.537458 4.933694 4.178744 6 7 8 9 10 6 C 0.000000 7 C 1.484246 0.000000 8 C 2.476128 1.468859 0.000000 9 C 2.838312 2.500946 1.426334 0.000000 10 H 3.430986 3.975747 3.407804 2.153289 0.000000 11 H 2.186615 3.449120 3.765310 3.354206 2.506095 12 H 3.457324 2.180853 1.086794 2.168768 4.298000 13 H 3.916705 3.457660 2.179244 1.087283 2.507884 14 C 1.342476 2.524396 3.747055 4.091927 4.361579 15 H 2.127158 2.813142 4.204889 4.766103 5.302400 16 H 2.121042 3.504052 4.583988 4.692125 4.463131 17 C 2.503154 1.347891 2.455635 3.719608 5.321753 18 H 3.488351 2.122227 2.693728 4.066407 5.931264 19 H 2.777923 2.133986 3.453937 4.625931 5.993746 11 12 13 14 15 11 H 0.000000 12 H 4.844786 0.000000 13 H 4.275876 2.485702 0.000000 14 C 2.650644 4.657003 5.146139 0.000000 15 H 3.735218 4.954821 5.786073 1.085410 0.000000 16 H 2.421943 5.567821 5.727576 1.085822 1.847573 17 C 4.612213 2.662027 4.558858 3.074976 2.896659 18 H 5.528899 2.440121 4.715349 4.150978 3.929246 19 H 4.881159 3.743900 5.534287 2.871464 2.391129 16 17 18 19 16 H 0.000000 17 C 4.142497 0.000000 18 H 5.221547 1.085380 0.000000 19 H 3.893856 1.084302 1.846637 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 -1.752621 0.049386 -0.347244 2 8 0 -1.729564 -1.400875 -0.671693 3 8 0 -0.768453 0.924666 -1.224268 4 6 0 0.713755 2.016004 0.445898 5 6 0 0.917006 1.158810 -0.689375 6 6 0 1.401213 -0.213333 -0.383657 7 6 0 0.654770 -0.865099 0.721336 8 6 0 -0.216020 0.048252 1.473044 9 6 0 0.101169 1.437936 1.524014 10 1 0 0.842634 3.089575 0.358267 11 1 0 1.304015 1.599173 -1.602943 12 1 0 -0.780201 -0.388422 2.292884 13 1 0 -0.266388 2.042942 2.349274 14 6 0 2.466592 -0.712951 -1.029871 15 1 0 2.912468 -1.663559 -0.754817 16 1 0 2.931458 -0.177126 -1.851942 17 6 0 0.612651 -2.197072 0.923527 18 1 0 0.023351 -2.622525 1.729608 19 1 0 1.151933 -2.895838 0.293755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935383 1.1258292 0.9291805 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 724.6212825680 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= 8.09D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998576 -0.013978 0.049034 -0.015679 Ang= -6.12 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) = -858.160281321 A.U. after 15 cycles NFock= 15 Conv=0.74D-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 -0.000706577 0.003662425 0.003885312 2 8 0.002331459 0.000796702 -0.002749001 3 8 -0.003596452 -0.003407298 -0.002704905 4 6 -0.000525294 -0.000942648 0.000564022 5 6 0.004695886 0.002414211 -0.003779669 6 6 -0.000817458 -0.001171435 0.000905208 7 6 -0.000341648 -0.002878352 0.002049841 8 6 0.000304098 0.000826346 -0.001199953 9 6 -0.000914640 0.000004320 0.002220210 10 1 -0.000221750 -0.000057642 0.000050649 11 1 -0.000884695 -0.000447060 0.000498811 12 1 0.000113968 0.000096879 -0.000125134 13 1 -0.000026709 0.000095332 0.000087701 14 6 0.000691280 0.001033808 -0.000378048 15 1 0.000322627 0.000521580 0.000098703 16 1 -0.000095065 -0.000340411 0.000187643 17 6 -0.000074014 0.000115094 0.000852019 18 1 0.000008204 -0.000079917 -0.000047633 19 1 -0.000263220 -0.000241934 -0.000415775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004695886 RMS 0.001601648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009006301 RMS 0.001596518 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04407 0.00220 0.00929 0.01288 0.01539 Eigenvalues --- 0.01803 0.01894 0.02129 0.02439 0.02537 Eigenvalues --- 0.02684 0.02946 0.03387 0.03425 0.06374 Eigenvalues --- 0.07931 0.10568 0.11002 0.11253 0.11481 Eigenvalues --- 0.11554 0.11623 0.12229 0.12835 0.16711 Eigenvalues --- 0.17801 0.17986 0.19350 0.20716 0.21456 Eigenvalues --- 0.25816 0.28383 0.29225 0.31820 0.35162 Eigenvalues --- 0.35252 0.35473 0.36004 0.36510 0.37282 Eigenvalues --- 0.37628 0.37878 0.38193 0.41164 0.46577 Eigenvalues --- 0.48659 0.56275 0.60673 0.61779 0.77848 Eigenvalues --- 1.04667 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D6 D17 1 -0.67602 0.25315 -0.24115 -0.22462 0.21626 D31 D38 D9 D18 R2 1 -0.20789 0.20583 -0.19992 0.17436 0.15951 RFO step: Lambda0=2.835017506D-04 Lambda=-1.17610765D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07917221 RMS(Int)= 0.00142162 Iteration 2 RMS(Cart)= 0.00222306 RMS(Int)= 0.00018686 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00018686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80868 0.00111 0.00000 -0.00514 -0.00514 2.80353 R2 2.99023 0.00440 0.00000 -0.02157 -0.02157 2.96867 R3 3.37077 -0.00109 0.00000 0.08680 0.08680 3.45757 R4 2.71551 0.00235 0.00000 -0.01303 -0.01294 2.70257 R5 2.58538 0.00081 0.00000 0.01716 0.01728 2.60266 R6 2.05002 0.00005 0.00000 0.00048 0.00048 2.05051 R7 2.80972 -0.00037 0.00000 -0.00430 -0.00447 2.80526 R8 2.05129 0.00005 0.00000 -0.00043 -0.00043 2.05086 R9 2.80482 0.00017 0.00000 0.00518 0.00507 2.80989 R10 2.53691 -0.00043 0.00000 0.00146 0.00146 2.53837 R11 2.77574 -0.00134 0.00000 -0.00417 -0.00412 2.77162 R12 2.54714 -0.00012 0.00000 0.00013 0.00013 2.54727 R13 2.69538 -0.00053 0.00000 -0.01347 -0.01342 2.68196 R14 2.05374 0.00001 0.00000 0.00011 0.00011 2.05385 R15 2.05467 0.00001 0.00000 0.00001 0.00001 2.05467 R16 2.05113 0.00027 0.00000 -0.00009 -0.00009 2.05104 R17 2.05191 0.00009 0.00000 0.00000 0.00000 2.05191 R18 2.05107 -0.00007 0.00000 -0.00015 -0.00015 2.05092 R19 2.04903 0.00027 0.00000 0.00058 0.00058 2.04962 A1 1.99226 -0.00056 0.00000 0.00351 0.00351 1.99577 A2 2.08760 0.00445 0.00000 -0.01300 -0.01300 2.07460 A3 2.01956 0.00140 0.00000 0.00952 0.00936 2.02893 A4 2.10565 -0.00075 0.00000 -0.00397 -0.00393 2.10171 A5 2.13530 -0.00060 0.00000 -0.00744 -0.00733 2.12796 A6 1.75337 0.00233 0.00000 -0.00287 -0.00266 1.75071 A7 1.82166 0.00076 0.00000 -0.01978 -0.01977 1.80189 A8 1.70900 -0.00140 0.00000 0.00558 0.00554 1.71454 A9 2.01986 -0.00228 0.00000 0.00637 0.00582 2.02568 A10 2.06387 -0.00059 0.00000 -0.00065 -0.00057 2.06330 A11 2.01676 0.00183 0.00000 0.00471 0.00495 2.02171 A12 1.97637 -0.00026 0.00000 0.01104 0.01011 1.98648 A13 2.09777 0.00166 0.00000 -0.00010 0.00015 2.09792 A14 2.20687 -0.00141 0.00000 -0.00905 -0.00878 2.19809 A15 1.98897 0.00179 0.00000 0.00930 0.00855 1.99752 A16 2.16679 -0.00130 0.00000 0.00009 0.00022 2.16700 A17 2.11668 -0.00047 0.00000 -0.00454 -0.00448 2.11220 A18 2.08551 -0.00114 0.00000 -0.00970 -0.00990 2.07561 A19 2.03082 0.00038 0.00000 0.00343 0.00352 2.03433 A20 2.07141 0.00035 0.00000 0.00421 0.00436 2.07577 A21 2.07497 -0.00067 0.00000 0.00185 0.00163 2.07659 A22 2.11107 0.00041 0.00000 -0.00335 -0.00324 2.10784 A23 2.08758 0.00026 0.00000 0.00185 0.00196 2.08955 A24 2.12935 -0.00043 0.00000 0.00043 0.00043 2.12978 A25 2.11828 0.00005 0.00000 -0.00228 -0.00228 2.11600 A26 2.03552 0.00039 0.00000 0.00186 0.00186 2.03738 A27 2.11265 0.00025 0.00000 -0.00009 -0.00010 2.11255 A28 2.13431 -0.00061 0.00000 -0.00149 -0.00150 2.13281 A29 2.03619 0.00036 0.00000 0.00163 0.00163 2.03782 D1 -1.54148 -0.00901 0.00000 -0.04832 -0.04832 -1.58980 D2 -1.23020 -0.00321 0.00000 -0.01317 -0.01301 -1.24322 D3 0.86770 -0.00449 0.00000 -0.01454 -0.01473 0.85297 D4 2.94508 -0.00281 0.00000 -0.01337 -0.01334 2.93174 D5 1.20004 0.00083 0.00000 -0.00419 -0.00407 1.19597 D6 -0.74889 -0.00056 0.00000 0.01830 0.01852 -0.73037 D7 3.03204 0.00039 0.00000 0.00046 0.00068 3.03273 D8 -1.71955 0.00063 0.00000 0.00581 0.00581 -1.71374 D9 2.61470 -0.00076 0.00000 0.02829 0.02840 2.64310 D10 0.11244 0.00019 0.00000 0.01046 0.01057 0.12301 D11 0.05785 0.00010 0.00000 0.01634 0.01634 0.07419 D12 -2.93501 0.00012 0.00000 0.01345 0.01341 -2.92161 D13 2.97331 0.00029 0.00000 0.00669 0.00681 2.98012 D14 -0.01956 0.00031 0.00000 0.00380 0.00388 -0.01568 D15 -1.09522 -0.00220 0.00000 -0.05620 -0.05604 -1.15126 D16 2.11268 -0.00204 0.00000 -0.08474 -0.08470 2.02798 D17 0.81352 0.00004 0.00000 -0.06871 -0.06855 0.74497 D18 -2.26176 0.00020 0.00000 -0.09725 -0.09721 -2.35897 D19 -2.94996 -0.00173 0.00000 -0.05337 -0.05321 -3.00317 D20 0.25794 -0.00157 0.00000 -0.08192 -0.08187 0.17607 D21 -0.20627 -0.00038 0.00000 0.07443 0.07468 -0.13159 D22 2.77954 -0.00024 0.00000 0.10891 0.10923 2.88877 D23 2.86407 -0.00041 0.00000 0.10558 0.10575 2.96981 D24 -0.43331 -0.00027 0.00000 0.14006 0.14030 -0.29301 D25 3.02043 0.00028 0.00000 0.04520 0.04506 3.06549 D26 -0.11119 0.00025 0.00000 0.04338 0.04324 -0.06796 D27 -0.04541 0.00039 0.00000 0.01171 0.01185 -0.03356 D28 3.10616 0.00037 0.00000 0.00988 0.01002 3.11618 D29 -0.45933 -0.00105 0.00000 -0.04419 -0.04398 -0.50331 D30 -3.13991 -0.00023 0.00000 -0.04078 -0.04071 3.10257 D31 2.83307 -0.00110 0.00000 -0.07798 -0.07775 2.75532 D32 0.15249 -0.00028 0.00000 -0.07457 -0.07448 0.07802 D33 -3.10600 -0.00015 0.00000 0.00078 0.00090 -3.10510 D34 0.02693 -0.00017 0.00000 0.00768 0.00781 0.03474 D35 -0.13107 0.00019 0.00000 0.03887 0.03875 -0.09233 D36 3.00186 0.00016 0.00000 0.04578 0.04565 3.04751 D37 0.56470 0.00068 0.00000 -0.00598 -0.00607 0.55862 D38 -2.72359 0.00067 0.00000 -0.00358 -0.00363 -2.72721 D39 -3.04856 -0.00016 0.00000 -0.00979 -0.00976 -3.05833 D40 -0.05366 -0.00017 0.00000 -0.00739 -0.00732 -0.06098 Item Value Threshold Converged? Maximum Force 0.009006 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.279424 0.001800 NO RMS Displacement 0.079143 0.001200 NO Predicted change in Energy=-5.120829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.753501 0.205276 -0.380567 2 8 0 1.570184 1.603919 -0.840091 3 8 0 0.927043 -0.856486 -1.191440 4 6 0 -0.424352 -2.048464 0.564233 5 6 0 -0.750095 -1.301281 -0.610888 6 6 0 -1.393543 0.017731 -0.387601 7 6 0 -0.782051 0.805040 0.715657 8 6 0 0.223998 0.076829 1.495863 9 6 0 0.114763 -1.333524 1.610693 10 1 0 -0.396946 -3.132826 0.535793 11 1 0 -1.079697 -1.845511 -1.490080 12 1 0 0.720297 0.631958 2.287550 13 1 0 0.575234 -1.843021 2.453646 14 6 0 -2.457568 0.383381 -1.121403 15 1 0 -2.993242 1.309155 -0.936999 16 1 0 -2.827744 -0.242893 -1.927484 17 6 0 -1.001730 2.119236 0.919682 18 1 0 -0.501957 2.652190 1.722218 19 1 0 -1.677987 2.695589 0.297689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.483566 0.000000 3 O 1.570951 2.567230 0.000000 4 C 3.273383 4.392061 2.515844 0.000000 5 C 2.930999 3.725106 1.829665 1.430140 0.000000 6 C 3.152635 3.391816 2.606824 2.472748 1.484478 7 C 2.826739 2.931138 3.052653 2.879820 2.489444 8 C 2.424226 3.098532 2.930350 2.409391 2.699341 9 C 3.003079 4.093063 2.956233 1.377266 2.384206 10 H 4.075176 5.310311 3.149286 1.085081 2.189555 11 H 3.669300 4.398059 2.257070 2.165841 1.085266 12 H 2.892821 3.383659 3.789668 3.385958 3.781588 13 H 3.690067 4.870320 3.792581 2.147385 3.382506 14 C 4.279447 4.218014 3.605242 3.590154 2.452381 15 H 4.905073 4.573963 4.485908 4.486257 3.457229 16 H 4.856091 4.892332 3.875137 3.904489 2.677730 17 C 3.597943 3.158654 4.126975 4.222491 3.755782 18 H 3.936519 3.458044 4.779356 4.841807 4.597269 19 H 4.293810 3.610665 4.649830 4.914131 4.202554 6 7 8 9 10 6 C 0.000000 7 C 1.486929 0.000000 8 C 2.483419 1.466679 0.000000 9 C 2.845006 2.485724 1.419231 0.000000 10 H 3.431017 3.960738 3.407227 2.157485 0.000000 11 H 2.187608 3.461111 3.782971 3.362091 2.495494 12 H 3.464394 2.181251 1.086853 2.165163 4.300057 13 H 3.925706 3.446020 2.174061 1.087286 2.507367 14 C 1.343248 2.521893 3.759635 4.126621 4.399565 15 H 2.128062 2.806202 4.217592 4.809801 5.351735 16 H 2.120400 3.502744 4.597244 4.729325 4.508684 17 C 2.505759 1.347960 2.450677 3.693996 5.300688 18 H 3.490936 2.122164 2.685280 4.034687 5.906356 19 H 2.778750 2.133442 3.451242 4.601270 5.972285 11 12 13 14 15 11 H 0.000000 12 H 4.862954 0.000000 13 H 4.276889 2.484785 0.000000 14 C 2.646206 4.667074 5.189965 0.000000 15 H 3.730880 4.964543 5.845230 1.085361 0.000000 16 H 2.411509 5.578572 5.773644 1.085824 1.848594 17 C 4.640285 2.654888 4.532035 3.049375 2.840707 18 H 5.557153 2.427929 4.679984 4.130144 3.883514 19 H 4.916875 3.737631 5.506736 2.822743 2.275203 16 17 18 19 16 H 0.000000 17 C 4.125571 0.000000 18 H 5.206833 1.085300 0.000000 19 H 3.861089 1.084612 1.847759 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 -1.765878 -0.111737 -0.282257 2 8 0 -1.678572 -1.543633 -0.660439 3 8 0 -0.927646 0.851998 -1.196844 4 6 0 0.570538 2.072600 0.414071 5 6 0 0.797431 1.238740 -0.725446 6 6 0 1.382275 -0.097525 -0.449715 7 6 0 0.787409 -0.781742 0.728817 8 6 0 -0.138941 0.046474 1.507971 9 6 0 0.048731 1.453099 1.527982 10 1 0 0.597834 3.153106 0.318352 11 1 0 1.109896 1.709727 -1.651912 12 1 0 -0.622651 -0.431563 2.355765 13 1 0 -0.341607 2.037276 2.357779 14 6 0 2.387541 -0.564749 -1.208304 15 1 0 2.883261 -1.505553 -0.991145 16 1 0 2.748409 -0.009776 -2.068997 17 6 0 0.948869 -2.091178 1.005048 18 1 0 0.463389 -2.546265 1.862417 19 1 0 1.562135 -2.740385 0.389567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669321 1.1022720 0.9289355 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 721.0691827906 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= 8.12D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998691 0.006021 -0.026339 -0.043426 Ang= 5.86 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) = -858.160353573 A.U. after 15 cycles NFock= 15 Conv=0.37D-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 0.004030457 -0.000008995 -0.000007546 2 8 -0.002109736 0.001601847 0.000956461 3 8 -0.000568739 -0.001570259 -0.000221500 4 6 0.001411674 0.000389655 0.000216657 5 6 -0.002814155 0.000091253 0.002459689 6 6 0.000181368 -0.000275876 -0.000291142 7 6 0.000417455 0.001154136 -0.001044582 8 6 -0.000628866 -0.001072598 -0.000146766 9 6 -0.000981353 -0.000700056 -0.001048467 10 1 0.000184418 0.000017087 0.000141278 11 1 0.000320641 0.000307972 -0.000279593 12 1 0.000191750 0.000020508 -0.000370437 13 1 0.000024307 -0.000031680 -0.000042576 14 6 0.000301283 -0.000080451 -0.000312650 15 1 -0.000360081 -0.000250716 0.000115017 16 1 0.000070579 0.000181812 -0.000077554 17 6 0.000105394 -0.000064724 -0.000020737 18 1 -0.000127252 0.000029830 0.000022724 19 1 0.000350855 0.000261254 -0.000048277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030457 RMS 0.000948452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006114596 RMS 0.000934512 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04259 -0.00158 0.01181 0.01289 0.01604 Eigenvalues --- 0.01829 0.01918 0.02157 0.02483 0.02554 Eigenvalues --- 0.02675 0.02928 0.03389 0.03423 0.06412 Eigenvalues --- 0.07952 0.10566 0.11002 0.11251 0.11479 Eigenvalues --- 0.11556 0.11623 0.12233 0.12829 0.16741 Eigenvalues --- 0.17779 0.18042 0.19416 0.20599 0.21591 Eigenvalues --- 0.25805 0.28372 0.29233 0.31855 0.35163 Eigenvalues --- 0.35256 0.35473 0.36034 0.36514 0.37283 Eigenvalues --- 0.37636 0.37880 0.38202 0.41272 0.46640 Eigenvalues --- 0.48678 0.56293 0.60677 0.61783 0.77853 Eigenvalues --- 1.04683 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D17 D6 1 -0.68476 0.24778 -0.22824 0.22692 -0.22611 D9 D38 D18 D31 R2 1 -0.20608 0.20376 0.19166 -0.18619 0.16357 RFO step: Lambda0=2.620494499D-05 Lambda=-1.80032241D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13281089 RMS(Int)= 0.01418357 Iteration 2 RMS(Cart)= 0.02585286 RMS(Int)= 0.00100580 Iteration 3 RMS(Cart)= 0.00040858 RMS(Int)= 0.00097972 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00097972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80353 0.00147 0.00000 0.00553 0.00553 2.80906 R2 2.96867 0.00258 0.00000 0.01310 0.01310 2.98177 R3 3.45757 0.00101 0.00000 0.01235 0.01235 3.46992 R4 2.70257 -0.00057 0.00000 0.00600 0.00637 2.70894 R5 2.60266 -0.00195 0.00000 -0.02494 -0.02439 2.57826 R6 2.05051 -0.00002 0.00000 -0.00065 -0.00065 2.04986 R7 2.80526 -0.00058 0.00000 -0.00824 -0.00797 2.79728 R8 2.05086 -0.00003 0.00000 0.00040 0.00040 2.05125 R9 2.80989 -0.00052 0.00000 -0.00167 -0.00220 2.80769 R10 2.53837 0.00010 0.00000 -0.00038 -0.00038 2.53799 R11 2.77162 0.00021 0.00000 0.03137 0.03067 2.80230 R12 2.54727 0.00016 0.00000 -0.00856 -0.00856 2.53871 R13 2.68196 -0.00006 0.00000 0.01743 0.01755 2.69950 R14 2.05385 -0.00017 0.00000 -0.00024 -0.00024 2.05362 R15 2.05467 -0.00001 0.00000 0.00000 0.00000 2.05467 R16 2.05104 -0.00002 0.00000 0.00004 0.00004 2.05108 R17 2.05191 -0.00007 0.00000 -0.00073 -0.00073 2.05118 R18 2.05092 -0.00003 0.00000 -0.00052 -0.00052 2.05040 R19 2.04962 -0.00005 0.00000 0.00165 0.00165 2.05127 A1 1.99577 -0.00044 0.00000 0.01114 0.01114 2.00692 A2 2.07460 -0.00071 0.00000 -0.01349 -0.01349 2.06111 A3 2.02893 -0.00069 0.00000 -0.00913 -0.00977 2.01916 A4 2.10171 0.00064 0.00000 0.00659 0.00689 2.10860 A5 2.12796 0.00005 0.00000 0.00546 0.00578 2.13374 A6 1.75071 0.00026 0.00000 -0.02656 -0.02588 1.72484 A7 1.80189 -0.00183 0.00000 -0.04017 -0.03959 1.76230 A8 1.71454 0.00056 0.00000 -0.00035 -0.00066 1.71388 A9 2.02568 0.00174 0.00000 0.04616 0.04480 2.07047 A10 2.06330 -0.00027 0.00000 -0.00424 -0.00474 2.05857 A11 2.02171 -0.00089 0.00000 -0.00200 -0.00257 2.01914 A12 1.98648 -0.00054 0.00000 -0.00915 -0.01310 1.97338 A13 2.09792 -0.00019 0.00000 -0.00218 -0.00225 2.09567 A14 2.19809 0.00075 0.00000 0.01469 0.01463 2.21272 A15 1.99752 -0.00100 0.00000 -0.01233 -0.01652 1.98100 A16 2.16700 0.00093 0.00000 0.02139 0.02260 2.18960 A17 2.11220 0.00006 0.00000 -0.00238 -0.00113 2.11107 A18 2.07561 0.00131 0.00000 -0.02130 -0.02642 2.04919 A19 2.03433 -0.00067 0.00000 -0.02280 -0.02357 2.01077 A20 2.07577 -0.00032 0.00000 -0.00789 -0.00968 2.06609 A21 2.07659 -0.00025 0.00000 -0.01548 -0.01654 2.06006 A22 2.10784 0.00007 0.00000 0.00758 0.00803 2.11586 A23 2.08955 0.00010 0.00000 0.00415 0.00443 2.09398 A24 2.12978 0.00020 0.00000 0.00590 0.00589 2.13566 A25 2.11600 -0.00002 0.00000 -0.00156 -0.00158 2.11442 A26 2.03738 -0.00019 0.00000 -0.00441 -0.00443 2.03295 A27 2.11255 -0.00007 0.00000 0.00091 0.00087 2.11342 A28 2.13281 0.00030 0.00000 0.00500 0.00496 2.13777 A29 2.03782 -0.00023 0.00000 -0.00594 -0.00598 2.03184 D1 -1.58980 0.00611 0.00000 0.16319 0.16319 -1.42661 D2 -1.24322 0.00048 0.00000 -0.07168 -0.07175 -1.31496 D3 0.85297 0.00182 0.00000 -0.04558 -0.04558 0.80739 D4 2.93174 0.00052 0.00000 -0.05976 -0.05969 2.87205 D5 1.19597 -0.00086 0.00000 -0.02658 -0.02666 1.16931 D6 -0.73037 0.00048 0.00000 0.01892 0.01979 -0.71059 D7 3.03273 -0.00013 0.00000 -0.04450 -0.04435 2.98837 D8 -1.71374 -0.00086 0.00000 -0.04083 -0.04119 -1.75494 D9 2.64310 0.00048 0.00000 0.00468 0.00526 2.64835 D10 0.12301 -0.00013 0.00000 -0.05875 -0.05888 0.06413 D11 0.07419 -0.00076 0.00000 -0.03867 -0.03868 0.03551 D12 -2.92161 -0.00017 0.00000 -0.00946 -0.00999 -2.93160 D13 2.98012 -0.00068 0.00000 -0.02407 -0.02380 2.95632 D14 -0.01568 -0.00009 0.00000 0.00514 0.00489 -0.01079 D15 -1.15126 0.00018 0.00000 -0.05987 -0.05988 -1.21114 D16 2.02798 -0.00011 0.00000 -0.15158 -0.15096 1.87702 D17 0.74497 0.00012 0.00000 -0.09625 -0.09747 0.64751 D18 -2.35897 -0.00018 0.00000 -0.18796 -0.18855 -2.54752 D19 -3.00317 0.00091 0.00000 -0.03572 -0.03603 -3.03920 D20 0.17607 0.00061 0.00000 -0.12743 -0.12712 0.04896 D21 -0.13159 -0.00027 0.00000 0.17423 0.17321 0.04162 D22 2.88877 -0.00034 0.00000 0.23625 0.23560 3.12437 D23 2.96981 0.00002 0.00000 0.27165 0.27114 -3.04223 D24 -0.29301 -0.00005 0.00000 0.33368 0.33353 0.04052 D25 3.06549 -0.00020 0.00000 0.07815 0.07861 -3.13908 D26 -0.06796 -0.00001 0.00000 0.08891 0.08937 0.02142 D27 -0.03356 -0.00051 0.00000 -0.02487 -0.02532 -0.05888 D28 3.11618 -0.00031 0.00000 -0.01411 -0.01456 3.10162 D29 -0.50331 0.00052 0.00000 -0.17967 -0.17983 -0.68314 D30 3.10257 -0.00007 0.00000 -0.06180 -0.06303 3.03954 D31 2.75532 0.00052 0.00000 -0.24140 -0.24098 2.51434 D32 0.07802 -0.00007 0.00000 -0.12353 -0.12418 -0.04617 D33 -3.10510 -0.00002 0.00000 0.00242 0.00218 -3.10292 D34 0.03474 -0.00024 0.00000 -0.01511 -0.01535 0.01938 D35 -0.09233 -0.00016 0.00000 0.06783 0.06807 -0.02426 D36 3.04751 -0.00038 0.00000 0.05030 0.05054 3.09805 D37 0.55862 0.00015 0.00000 0.10882 0.10763 0.66626 D38 -2.72721 -0.00044 0.00000 0.08024 0.07965 -2.64756 D39 -3.05833 0.00067 0.00000 -0.01595 -0.01682 -3.07515 D40 -0.06098 0.00009 0.00000 -0.04453 -0.04480 -0.10578 Item Value Threshold Converged? Maximum Force 0.006115 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.465901 0.001800 NO RMS Displacement 0.151002 0.001200 NO Predicted change in Energy=-1.052539D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.679223 0.208934 -0.442800 2 8 0 1.331313 1.591492 -0.863691 3 8 0 0.867573 -0.932961 -1.168761 4 6 0 -0.441735 -2.052371 0.638709 5 6 0 -0.812321 -1.331233 -0.543483 6 6 0 -1.386949 0.024956 -0.396107 7 6 0 -0.766006 0.803606 0.706448 8 6 0 0.334834 0.084036 1.391572 9 6 0 0.166622 -1.317037 1.613727 10 1 0 -0.455847 -3.136891 0.655365 11 1 0 -1.164322 -1.901125 -1.397637 12 1 0 0.874210 0.663906 2.135751 13 1 0 0.656706 -1.795910 2.457933 14 6 0 -2.324904 0.455502 -1.255552 15 1 0 -2.769534 1.443013 -1.183544 16 1 0 -2.690173 -0.182683 -2.053971 17 6 0 -1.083848 2.064128 1.045364 18 1 0 -0.558737 2.579217 1.842997 19 1 0 -1.858000 2.627718 0.534153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.486491 0.000000 3 O 1.577885 2.584760 0.000000 4 C 3.283539 4.321879 2.496861 0.000000 5 C 2.930878 3.638683 1.836201 1.433511 0.000000 6 C 3.072041 3.172005 2.568554 2.505906 1.480259 7 C 2.766505 2.735845 3.033259 2.875126 2.474270 8 C 2.277696 2.889914 2.805957 2.394598 2.657704 9 C 2.974198 3.994202 2.895010 1.364358 2.368984 10 H 4.118135 5.278169 3.152170 1.084739 2.196523 11 H 3.667399 4.325698 2.262371 2.166036 1.085477 12 H 2.739337 3.172698 3.670126 3.369125 3.742093 13 H 3.671402 4.791949 3.733906 2.140542 3.373791 14 C 4.093213 3.848629 3.482423 3.663875 2.446910 15 H 4.675798 4.115980 4.344424 4.577878 3.454967 16 H 4.673420 4.553768 3.742202 3.975140 2.669657 17 C 3.645673 3.114623 4.206297 4.186077 3.758541 18 H 3.981404 3.445875 4.841533 4.787025 4.588160 19 H 4.395099 3.633104 4.796572 4.890805 4.234151 6 7 8 9 10 6 C 0.000000 7 C 1.485764 0.000000 8 C 2.482705 1.482911 0.000000 9 C 2.872971 2.487987 1.428515 0.000000 10 H 3.459743 3.953015 3.397285 2.148905 0.000000 11 H 2.182296 3.449841 3.737381 3.343783 2.498774 12 H 3.454186 2.180076 1.086728 2.167332 4.290297 13 H 3.954444 3.442281 2.185161 1.087284 2.507041 14 C 1.343047 2.529977 3.770869 4.193132 4.477752 15 H 2.131310 2.827548 4.256188 4.905467 5.450711 16 H 2.118966 3.506436 4.592774 4.785399 4.589124 17 C 2.515538 1.343429 2.460341 3.649519 5.253292 18 H 3.496251 2.118372 2.688528 3.969825 5.839088 19 H 2.803862 2.132960 3.466122 4.563515 5.933923 11 12 13 14 15 11 H 0.000000 12 H 4.818696 0.000000 13 H 4.265282 2.490343 0.000000 14 C 2.630747 4.666765 5.267716 0.000000 15 H 3.715616 4.990150 5.957356 1.085384 0.000000 16 H 2.389987 5.565546 5.844774 1.085437 1.845759 17 C 4.658107 2.642642 4.463717 3.069546 2.862752 18 H 5.562545 2.409867 4.582270 4.150966 3.916443 19 H 4.972265 3.726479 5.439960 2.852993 2.277038 16 17 18 19 16 H 0.000000 17 C 4.151423 0.000000 18 H 5.230437 1.085024 0.000000 19 H 3.910147 1.085487 1.844860 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 -1.548016 -0.758413 -0.352191 2 8 0 -0.782185 -1.996026 -0.654634 3 8 0 -1.140953 0.503189 -1.207984 4 6 0 -0.247380 2.149927 0.442499 5 6 0 0.328741 1.468831 -0.679618 6 6 0 1.302962 0.383433 -0.426698 7 6 0 0.963103 -0.438104 0.763709 8 6 0 -0.306765 -0.037014 1.416079 9 6 0 -0.589353 1.360660 1.501548 10 1 0 -0.576709 3.180009 0.358044 11 1 0 0.480135 2.033256 -1.594367 12 1 0 -0.633090 -0.680593 2.228666 13 1 0 -1.203246 1.742107 2.313841 14 6 0 2.326448 0.186853 -1.273815 15 1 0 3.060597 -0.598727 -1.125669 16 1 0 2.469006 0.825429 -2.139882 17 6 0 1.664014 -1.494967 1.207067 18 1 0 1.330902 -2.067622 2.066357 19 1 0 2.575141 -1.834280 0.724370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2440652 1.1568057 0.9734917 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 727.5016109035 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= 7.69D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981585 0.010192 0.015589 -0.190117 Ang= 22.03 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) = -858.158565702 A.U. after 16 cycles NFock= 16 Conv=0.59D-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 -0.004303737 0.001763315 0.004506817 2 8 0.005426061 -0.000487608 -0.004609406 3 8 -0.001563195 -0.002046169 -0.003876403 4 6 -0.003728665 -0.001393959 -0.001983018 5 6 0.004945699 -0.001826250 -0.004670251 6 6 0.000779054 0.001068251 0.000331066 7 6 -0.002454330 -0.002250389 0.003537113 8 6 0.000356033 0.003381914 0.002091987 9 6 0.003925780 0.002334444 0.002431645 10 1 -0.000725086 -0.000080604 -0.000375594 11 1 -0.000222428 0.000229078 -0.000168682 12 1 -0.000868247 -0.000177148 0.001500806 13 1 -0.000168805 0.000085129 0.000194934 14 6 -0.002289862 -0.000477837 0.002033300 15 1 0.000530129 0.000084153 -0.000247026 16 1 0.000054314 -0.000159560 -0.000131167 17 6 0.000522419 0.000455878 -0.000919097 18 1 0.000206805 -0.000008462 0.000049899 19 1 -0.000421938 -0.000494174 0.000303079 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426061 RMS 0.002167882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018087169 RMS 0.003134354 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03834 -0.00190 0.00930 0.01248 0.01497 Eigenvalues --- 0.01865 0.01916 0.02126 0.02402 0.02550 Eigenvalues --- 0.02638 0.02882 0.03372 0.03421 0.06006 Eigenvalues --- 0.08196 0.10483 0.10988 0.11209 0.11476 Eigenvalues --- 0.11495 0.11591 0.12257 0.12824 0.16876 Eigenvalues --- 0.17855 0.18725 0.19444 0.20855 0.22677 Eigenvalues --- 0.26009 0.28510 0.29255 0.31802 0.35168 Eigenvalues --- 0.35296 0.35473 0.36225 0.36519 0.37297 Eigenvalues --- 0.37698 0.37909 0.38357 0.41272 0.46573 Eigenvalues --- 0.48648 0.55045 0.60586 0.61788 0.77713 Eigenvalues --- 1.03892 Eigenvectors required to have negative eigenvalues: R3 D37 D17 D29 D6 1 0.68950 -0.24456 -0.22559 0.22509 0.22398 D9 D38 D18 D31 R2 1 0.21147 -0.20431 -0.19432 0.18575 -0.16574 RFO step: Lambda0=6.438270797D-06 Lambda=-3.67224313D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13076972 RMS(Int)= 0.02163707 Iteration 2 RMS(Cart)= 0.03694533 RMS(Int)= 0.00129772 Iteration 3 RMS(Cart)= 0.00081226 RMS(Int)= 0.00119467 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00119467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80906 -0.00042 0.00000 0.00851 0.00851 2.81757 R2 2.98177 0.00145 0.00000 0.03821 0.03821 3.01998 R3 3.46992 0.00078 0.00000 -0.08389 -0.08389 3.38603 R4 2.70894 0.00090 0.00000 0.00082 0.00120 2.71014 R5 2.57826 0.00651 0.00000 0.02259 0.02193 2.60019 R6 2.04986 0.00008 0.00000 -0.00013 -0.00013 2.04973 R7 2.79728 0.00220 0.00000 0.01118 0.01196 2.80925 R8 2.05125 0.00008 0.00000 -0.00075 -0.00075 2.05050 R9 2.80769 0.00249 0.00000 0.01137 0.01198 2.81967 R10 2.53799 -0.00005 0.00000 0.00133 0.00133 2.53932 R11 2.80230 -0.00023 0.00000 -0.01175 -0.01197 2.79033 R12 2.53871 -0.00026 0.00000 0.00324 0.00324 2.54195 R13 2.69950 0.00024 0.00000 -0.00825 -0.00922 2.69029 R14 2.05362 0.00050 0.00000 0.00139 0.00139 2.05501 R15 2.05467 0.00004 0.00000 0.00059 0.00059 2.05526 R16 2.05108 -0.00016 0.00000 -0.00083 -0.00083 2.05025 R17 2.05118 0.00017 0.00000 0.00019 0.00019 2.05137 R18 2.05040 0.00013 0.00000 0.00102 0.00102 2.05142 R19 2.05127 -0.00010 0.00000 -0.00044 -0.00044 2.05084 A1 2.00692 0.00153 0.00000 0.00024 0.00024 2.00716 A2 2.06111 0.01078 0.00000 -0.00489 -0.00489 2.05621 A3 2.01916 0.00235 0.00000 0.00743 0.00769 2.02685 A4 2.10860 -0.00226 0.00000 -0.00946 -0.00953 2.09907 A5 2.13374 0.00008 0.00000 0.00343 0.00328 2.13702 A6 1.72484 -0.00111 0.00000 0.01404 0.01422 1.73906 A7 1.76230 0.00878 0.00000 0.02162 0.02142 1.78371 A8 1.71388 -0.00427 0.00000 -0.00718 -0.00701 1.70687 A9 2.07047 -0.00594 0.00000 0.00509 0.00535 2.07582 A10 2.05857 0.00175 0.00000 -0.00734 -0.00796 2.05060 A11 2.01914 0.00240 0.00000 -0.01345 -0.01374 2.00540 A12 1.97338 0.00248 0.00000 0.00764 0.00345 1.97683 A13 2.09567 -0.00083 0.00000 -0.02091 -0.02704 2.06863 A14 2.21272 -0.00156 0.00000 0.00336 -0.00375 2.20898 A15 1.98100 0.00226 0.00000 0.00620 0.00677 1.98777 A16 2.18960 -0.00153 0.00000 0.00338 0.00307 2.19267 A17 2.11107 -0.00072 0.00000 -0.01037 -0.01075 2.10032 A18 2.04919 -0.00374 0.00000 -0.01739 -0.01740 2.03179 A19 2.01077 0.00192 0.00000 0.00980 0.00987 2.02064 A20 2.06609 0.00086 0.00000 -0.00159 -0.00154 2.06455 A21 2.06006 0.00110 0.00000 0.00627 0.00520 2.06526 A22 2.11586 -0.00038 0.00000 -0.00284 -0.00225 2.11361 A23 2.09398 -0.00030 0.00000 -0.00274 -0.00228 2.09170 A24 2.13566 -0.00009 0.00000 0.00959 0.00947 2.14513 A25 2.11442 -0.00007 0.00000 -0.00761 -0.00773 2.10669 A26 2.03295 0.00016 0.00000 -0.00243 -0.00255 2.03040 A27 2.11342 0.00001 0.00000 -0.00638 -0.00638 2.10704 A28 2.13777 -0.00029 0.00000 0.00805 0.00805 2.14583 A29 2.03184 0.00028 0.00000 -0.00162 -0.00162 2.03022 D1 -1.42661 -0.01809 0.00000 -0.18133 -0.18133 -1.60795 D2 -1.31496 -0.00170 0.00000 0.02461 0.02407 -1.29089 D3 0.80739 -0.00572 0.00000 0.04108 0.04155 0.84894 D4 2.87205 -0.00211 0.00000 0.03057 0.03064 2.90269 D5 1.16931 0.00626 0.00000 0.08574 0.08606 1.25537 D6 -0.71059 -0.00148 0.00000 0.04959 0.04949 -0.66110 D7 2.98837 0.00112 0.00000 0.08341 0.08376 3.07214 D8 -1.75494 0.00535 0.00000 0.07827 0.07830 -1.67664 D9 2.64835 -0.00239 0.00000 0.04212 0.04173 2.69008 D10 0.06413 0.00021 0.00000 0.07594 0.07600 0.14013 D11 0.03551 0.00284 0.00000 -0.01047 -0.01102 0.02449 D12 -2.93160 0.00016 0.00000 -0.01473 -0.01522 -2.94682 D13 2.95632 0.00345 0.00000 -0.00463 -0.00480 2.95151 D14 -0.01079 0.00077 0.00000 -0.00890 -0.00900 -0.01979 D15 -1.21114 -0.00206 0.00000 -0.12465 -0.12504 -1.33618 D16 1.87702 -0.00049 0.00000 -0.31080 -0.31008 1.56694 D17 0.64751 -0.00005 0.00000 -0.09245 -0.09211 0.55539 D18 -2.54752 0.00152 0.00000 -0.27860 -0.27716 -2.82468 D19 -3.03920 -0.00272 0.00000 -0.12380 -0.12393 3.12005 D20 0.04896 -0.00114 0.00000 -0.30995 -0.30898 -0.26002 D21 0.04162 0.00046 0.00000 0.09317 0.09334 0.13496 D22 3.12437 0.00060 0.00000 0.07748 0.07718 -3.08163 D23 -3.04223 -0.00128 0.00000 0.29519 0.29698 -2.74525 D24 0.04052 -0.00114 0.00000 0.27950 0.28082 0.32134 D25 -3.13908 -0.00049 0.00000 0.11474 0.11391 -3.02518 D26 0.02142 -0.00103 0.00000 0.14456 0.14373 0.16514 D27 -0.05888 0.00145 0.00000 -0.09914 -0.09830 -0.15718 D28 3.10162 0.00092 0.00000 -0.06932 -0.06849 3.03313 D29 -0.68314 -0.00038 0.00000 -0.06183 -0.06162 -0.74475 D30 3.03954 0.00088 0.00000 -0.04629 -0.04647 2.99307 D31 2.51434 -0.00048 0.00000 -0.04742 -0.04688 2.46746 D32 -0.04617 0.00078 0.00000 -0.03188 -0.03173 -0.07790 D33 -3.10292 -0.00003 0.00000 0.03222 0.03239 -3.07054 D34 0.01938 0.00044 0.00000 0.03633 0.03649 0.05587 D35 -0.02426 0.00021 0.00000 0.01601 0.01585 -0.00841 D36 3.09805 0.00068 0.00000 0.02011 0.01995 3.11800 D37 0.66626 -0.00140 0.00000 0.01715 0.01658 0.68283 D38 -2.64756 0.00123 0.00000 0.02133 0.02071 -2.62685 D39 -3.07515 -0.00241 0.00000 0.00471 0.00470 -3.07045 D40 -0.10578 0.00022 0.00000 0.00889 0.00884 -0.09694 Item Value Threshold Converged? Maximum Force 0.018087 0.000450 NO RMS Force 0.003134 0.000300 NO Maximum Displacement 0.610432 0.001800 NO RMS Displacement 0.159295 0.001200 NO Predicted change in Energy=-2.751407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.639100 0.134860 -0.613995 2 8 0 1.451510 1.498628 -1.186718 3 8 0 0.721854 -1.001980 -1.262220 4 6 0 -0.412471 -2.040064 0.677813 5 6 0 -0.859889 -1.340490 -0.491452 6 6 0 -1.433060 0.022633 -0.338755 7 6 0 -0.834542 0.790333 0.792079 8 6 0 0.324440 0.124614 1.419664 9 6 0 0.206513 -1.276777 1.640893 10 1 0 -0.388497 -3.124393 0.690459 11 1 0 -1.291287 -1.930284 -1.293597 12 1 0 0.872573 0.717099 2.148423 13 1 0 0.734450 -1.739962 2.471319 14 6 0 -2.176608 0.521984 -1.340476 15 1 0 -2.540784 1.543923 -1.351410 16 1 0 -2.482220 -0.107033 -2.170736 17 6 0 -1.212226 2.017608 1.192777 18 1 0 -0.677377 2.531250 1.985596 19 1 0 -2.043371 2.554349 0.746808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.490994 0.000000 3 O 1.598105 2.605981 0.000000 4 C 3.256993 4.412849 2.475488 0.000000 5 C 2.904586 3.726466 1.791810 1.434144 0.000000 6 C 3.086506 3.349380 2.558569 2.515896 1.486589 7 C 2.919862 3.105375 3.139252 2.863974 2.487670 8 C 2.421612 3.154588 2.935925 2.403998 2.683567 9 C 3.021514 4.153104 2.961276 1.375961 2.384988 10 H 4.054069 5.318058 3.090384 1.084668 2.191218 11 H 3.648814 4.392242 2.217086 2.161210 1.085079 12 H 2.925324 3.474064 3.822360 3.378754 3.768825 13 H 3.721896 4.938003 3.805797 2.149919 3.388143 14 C 3.903495 3.760415 3.275619 3.708067 2.433804 15 H 4.472211 3.995947 4.139370 4.635992 3.447430 16 H 4.412169 4.361270 3.448539 4.016802 2.640713 17 C 3.865130 3.609270 4.345756 4.167673 3.773274 18 H 4.226893 3.957531 4.998987 4.762077 4.599940 19 H 4.611541 4.131255 4.932560 4.875779 4.254844 6 7 8 9 10 6 C 0.000000 7 C 1.492104 0.000000 8 C 2.488221 1.476579 0.000000 9 C 2.880221 2.465203 1.423638 0.000000 10 H 3.471911 3.941366 3.405299 2.161260 0.000000 11 H 2.178464 3.458384 3.767620 3.358825 2.485439 12 H 3.461833 2.181576 1.087464 2.162583 4.298025 13 H 3.962494 3.418183 2.179617 1.087596 2.519746 14 C 1.343748 2.533958 3.745867 4.219404 4.540717 15 H 2.137018 2.841427 4.231170 4.945490 5.531252 16 H 2.115113 3.506905 4.563110 4.808960 4.655596 17 C 2.524735 1.345142 2.448724 3.614776 5.231733 18 H 3.502403 2.116595 2.667548 3.924430 5.809228 19 H 2.821439 2.138941 3.458740 4.531986 5.915226 11 12 13 14 15 11 H 0.000000 12 H 4.851642 0.000000 13 H 4.279536 2.482033 0.000000 14 C 2.607606 4.637671 5.302871 0.000000 15 H 3.692519 4.958173 6.010351 1.084943 0.000000 16 H 2.347751 5.530729 5.878954 1.085539 1.844012 17 C 4.666279 2.636470 4.420809 3.095851 2.909009 18 H 5.570931 2.391653 4.524647 4.165044 3.947494 19 H 4.984056 3.720584 5.397345 2.916336 2.381366 16 17 18 19 16 H 0.000000 17 C 4.176148 0.000000 18 H 5.243386 1.085566 0.000000 19 H 3.973363 1.085256 1.844199 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 -1.606842 -0.726711 0.076212 2 8 0 -1.119083 -2.107823 -0.202504 3 8 0 -1.316678 0.338173 -1.079542 4 6 0 -0.155361 2.188961 0.084059 5 6 0 0.197195 1.291235 -0.977336 6 6 0 1.214611 0.238199 -0.720574 7 6 0 1.209211 -0.255676 0.687415 8 6 0 0.087499 0.259697 1.497624 9 6 0 -0.222366 1.640719 1.344301 10 1 0 -0.539041 3.178153 -0.141316 11 1 0 0.192019 1.684637 -1.988576 12 1 0 -0.030639 -0.188903 2.481179 13 1 0 -0.652372 2.194507 2.175733 14 6 0 1.810276 -0.348624 -1.772468 15 1 0 2.482455 -1.194421 -1.672948 16 1 0 1.670656 0.039981 -2.776404 17 6 0 2.064680 -1.155134 1.205638 18 1 0 1.947926 -1.507978 2.225599 19 1 0 2.890084 -1.577664 0.641758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128229 1.0963042 0.9666451 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 719.3583876567 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= 8.96D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988675 0.101217 -0.109552 0.016588 Ang= 17.26 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) = -858.154493826 A.U. after 16 cycles NFock= 16 Conv=0.54D-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 -0.001215430 -0.000598887 -0.001546214 2 8 -0.004230312 -0.005757785 0.004662583 3 8 0.004025244 0.006397731 0.004849154 4 6 -0.003410312 0.002986708 0.006277539 5 6 0.000405563 -0.002897810 -0.002252714 6 6 0.012145751 0.002667200 -0.003480262 7 6 0.000642171 0.003145171 -0.006035654 8 6 -0.003590490 -0.001557949 0.000491861 9 6 0.003058904 -0.004870953 -0.005802677 10 1 -0.000661545 0.000001231 0.000905706 11 1 0.000287422 -0.000111986 -0.000578006 12 1 0.000705615 0.000041092 -0.000977288 13 1 0.000413888 -0.000400697 -0.000555533 14 6 -0.008653666 -0.000252986 0.005589759 15 1 0.001259603 0.000814480 0.000279542 16 1 0.000138249 -0.000028551 -0.000361003 17 6 -0.000061030 0.001509887 -0.001460030 18 1 0.000079400 0.000200702 -0.000100607 19 1 -0.001339026 -0.001286599 0.000093843 ------------------------------------------------------------------- Cartesian Forces: Max 0.012145751 RMS 0.003370240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020766758 RMS 0.003989734 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03835 -0.00085 0.01246 0.01313 0.01549 Eigenvalues --- 0.01896 0.01993 0.02161 0.02542 0.02615 Eigenvalues --- 0.02699 0.02882 0.03379 0.03422 0.06026 Eigenvalues --- 0.08169 0.10447 0.10988 0.11245 0.11461 Eigenvalues --- 0.11494 0.11570 0.12261 0.12845 0.16477 Eigenvalues --- 0.17840 0.18567 0.19294 0.20830 0.22807 Eigenvalues --- 0.26091 0.28723 0.29253 0.31822 0.35172 Eigenvalues --- 0.35311 0.35474 0.36342 0.36517 0.37295 Eigenvalues --- 0.37712 0.37921 0.38417 0.41102 0.46601 Eigenvalues --- 0.48623 0.55044 0.60588 0.61780 0.77722 Eigenvalues --- 1.04923 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D6 D17 1 -0.69443 0.24519 -0.23306 -0.22006 0.21583 D9 D38 D31 D18 R2 1 -0.20730 0.20530 -0.19378 0.17099 0.16864 RFO step: Lambda0=1.215056961D-04 Lambda=-6.60345719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15248294 RMS(Int)= 0.04215046 Iteration 2 RMS(Cart)= 0.07141041 RMS(Int)= 0.00236714 Iteration 3 RMS(Cart)= 0.00324444 RMS(Int)= 0.00147715 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00147715 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81757 -0.00653 0.00000 -0.00462 -0.00462 2.81295 R2 3.01998 -0.00638 0.00000 -0.02100 -0.02100 2.99898 R3 3.38603 -0.00467 0.00000 0.02623 0.02623 3.41226 R4 2.71014 -0.00064 0.00000 -0.00233 -0.00176 2.70837 R5 2.60019 -0.00531 0.00000 -0.00258 -0.00233 2.59786 R6 2.04973 -0.00001 0.00000 0.00035 0.00035 2.05008 R7 2.80925 0.00100 0.00000 -0.00403 -0.00362 2.80562 R8 2.05050 0.00037 0.00000 0.00005 0.00005 2.05056 R9 2.81967 -0.00682 0.00000 -0.00691 -0.00716 2.81250 R10 2.53932 0.00011 0.00000 -0.00102 -0.00102 2.53830 R11 2.79033 0.00044 0.00000 -0.01245 -0.01306 2.77727 R12 2.54195 0.00032 0.00000 0.00395 0.00395 2.54590 R13 2.69029 0.00267 0.00000 -0.00173 -0.00206 2.68822 R14 2.05501 -0.00028 0.00000 -0.00094 -0.00094 2.05407 R15 2.05526 -0.00005 0.00000 -0.00035 -0.00035 2.05491 R16 2.05025 0.00034 0.00000 0.00080 0.00080 2.05105 R17 2.05137 0.00025 0.00000 0.00023 0.00023 2.05160 R18 2.05142 0.00006 0.00000 -0.00032 -0.00032 2.05110 R19 2.05084 0.00035 0.00000 -0.00095 -0.00095 2.04989 A1 2.00716 -0.00583 0.00000 -0.00409 -0.00409 2.00307 A2 2.05621 -0.02077 0.00000 0.01638 0.01638 2.07259 A3 2.02685 -0.00304 0.00000 -0.00018 -0.00093 2.02592 A4 2.09907 0.00221 0.00000 0.00404 0.00446 2.10354 A5 2.13702 0.00030 0.00000 -0.00404 -0.00357 2.13345 A6 1.73906 -0.00277 0.00000 -0.00011 0.00076 1.73982 A7 1.78371 -0.00647 0.00000 0.02736 0.02722 1.81094 A8 1.70687 0.00718 0.00000 -0.00671 -0.00701 1.69986 A9 2.07582 0.00289 0.00000 -0.03291 -0.03409 2.04173 A10 2.05060 -0.00002 0.00000 0.01214 0.01236 2.06297 A11 2.00540 -0.00159 0.00000 0.00963 0.01028 2.01568 A12 1.97683 0.00050 0.00000 0.01691 0.00791 1.98474 A13 2.06863 0.00555 0.00000 0.02269 0.01813 2.08676 A14 2.20898 -0.00576 0.00000 0.00616 0.00144 2.21042 A15 1.98777 -0.00257 0.00000 0.00968 0.00538 1.99315 A16 2.19267 -0.00257 0.00000 -0.01928 -0.01776 2.17491 A17 2.10032 0.00517 0.00000 0.00609 0.00754 2.10786 A18 2.03179 0.00255 0.00000 0.03865 0.03443 2.06622 A19 2.02064 -0.00079 0.00000 0.00650 0.00672 2.02735 A20 2.06455 -0.00086 0.00000 0.00712 0.00655 2.07110 A21 2.06526 0.00007 0.00000 0.00927 0.00751 2.07277 A22 2.11361 -0.00048 0.00000 -0.00530 -0.00425 2.10936 A23 2.09170 0.00033 0.00000 -0.00307 -0.00230 2.08941 A24 2.14513 -0.00131 0.00000 -0.00937 -0.00940 2.13574 A25 2.10669 0.00074 0.00000 0.00616 0.00613 2.11282 A26 2.03040 0.00062 0.00000 0.00378 0.00375 2.03415 A27 2.10704 0.00095 0.00000 0.00286 0.00286 2.10990 A28 2.14583 -0.00164 0.00000 -0.00653 -0.00653 2.13929 A29 2.03022 0.00071 0.00000 0.00363 0.00363 2.03386 D1 -1.60795 0.01300 0.00000 0.04384 0.04384 -1.56410 D2 -1.29089 0.00409 0.00000 0.00852 0.00899 -1.28190 D3 0.84894 0.00399 0.00000 -0.01770 -0.01826 0.83067 D4 2.90269 0.00285 0.00000 -0.00230 -0.00220 2.90049 D5 1.25537 -0.00912 0.00000 -0.02415 -0.02347 1.23190 D6 -0.66110 -0.00063 0.00000 -0.04452 -0.04353 -0.70463 D7 3.07214 -0.00235 0.00000 -0.02835 -0.02744 3.04470 D8 -1.67664 -0.00646 0.00000 -0.02268 -0.02279 -1.69943 D9 2.69008 0.00203 0.00000 -0.04306 -0.04286 2.64723 D10 0.14013 0.00032 0.00000 -0.02688 -0.02676 0.11337 D11 0.02449 0.00101 0.00000 0.01391 0.01350 0.03799 D12 -2.94682 0.00146 0.00000 0.00818 0.00709 -2.93973 D13 2.95151 -0.00148 0.00000 0.01348 0.01388 2.96539 D14 -0.01979 -0.00103 0.00000 0.00775 0.00746 -0.01233 D15 -1.33618 0.00725 0.00000 0.14857 0.14858 -1.18760 D16 1.56694 0.00752 0.00000 0.33537 0.33645 1.90339 D17 0.55539 0.00085 0.00000 0.15280 0.15249 0.70788 D18 -2.82468 0.00112 0.00000 0.33959 0.34037 -2.48432 D19 3.12005 0.00298 0.00000 0.13833 0.13805 -3.02509 D20 -0.26002 0.00325 0.00000 0.32512 0.32592 0.06590 D21 0.13496 0.00000 0.00000 -0.21080 -0.21104 -0.07608 D22 -3.08163 0.00073 0.00000 -0.26472 -0.26501 2.93654 D23 -2.74525 -0.00225 0.00000 -0.41841 -0.41755 3.12038 D24 0.32134 -0.00151 0.00000 -0.47233 -0.47152 -0.15018 D25 -3.02518 0.00020 0.00000 -0.15628 -0.15600 3.10201 D26 0.16514 -0.00103 0.00000 -0.17071 -0.17044 -0.00530 D27 -0.15718 0.00177 0.00000 0.06011 0.05984 -0.09734 D28 3.03313 0.00054 0.00000 0.04568 0.04541 3.07854 D29 -0.74475 0.00042 0.00000 0.17950 0.17913 -0.56562 D30 2.99307 -0.00070 0.00000 0.09376 0.09262 3.08569 D31 2.46746 0.00007 0.00000 0.23149 0.23201 2.69948 D32 -0.07790 -0.00105 0.00000 0.14575 0.14550 0.06760 D33 -3.07054 -0.00004 0.00000 -0.02667 -0.02647 -3.09701 D34 0.05587 0.00100 0.00000 -0.02970 -0.02949 0.02638 D35 -0.00841 0.00040 0.00000 -0.08376 -0.08396 -0.09237 D36 3.11800 0.00144 0.00000 -0.08678 -0.08698 3.03102 D37 0.68283 -0.00047 0.00000 -0.06930 -0.07125 0.61158 D38 -2.62685 -0.00100 0.00000 -0.06388 -0.06513 -2.69197 D39 -3.07045 0.00075 0.00000 0.01884 0.01784 -3.05261 D40 -0.09694 0.00022 0.00000 0.02425 0.02397 -0.07297 Item Value Threshold Converged? Maximum Force 0.020767 0.000450 NO RMS Force 0.003990 0.000300 NO Maximum Displacement 0.714905 0.001800 NO RMS Displacement 0.219759 0.001200 NO Predicted change in Energy=-5.627509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721826 0.201642 -0.444764 2 8 0 1.512705 1.593415 -0.929544 3 8 0 0.869358 -0.901587 -1.202876 4 6 0 -0.410431 -2.054176 0.591269 5 6 0 -0.774846 -1.309866 -0.578045 6 6 0 -1.409714 0.014817 -0.362626 7 6 0 -0.797031 0.799463 0.743730 8 6 0 0.251697 0.082001 1.482203 9 6 0 0.134593 -1.328615 1.623932 10 1 0 -0.381787 -3.138394 0.567545 11 1 0 -1.122377 -1.858426 -1.447391 12 1 0 0.758426 0.644143 2.262410 13 1 0 0.608174 -1.826831 2.466527 14 6 0 -2.399084 0.415946 -1.177764 15 1 0 -2.919096 1.358648 -1.040199 16 1 0 -2.739639 -0.211193 -1.995916 17 6 0 -1.040653 2.102526 0.983962 18 1 0 -0.528309 2.626846 1.784382 19 1 0 -1.735707 2.685937 0.389638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.488548 0.000000 3 O 1.586994 2.591070 0.000000 4 C 3.272400 4.395025 2.487022 0.000000 5 C 2.921609 3.712881 1.805690 1.433210 0.000000 6 C 3.138184 3.369555 2.596149 2.487813 1.484671 7 C 2.848605 2.960588 3.075663 2.883741 2.489348 8 C 2.426684 3.113043 2.925509 2.407370 2.689928 9 C 3.023326 4.117972 2.951792 1.374730 2.382464 10 H 4.075021 5.312287 3.114973 1.084855 2.193259 11 H 3.652209 4.373446 2.223137 2.168253 1.085107 12 H 2.907359 3.414473 3.796024 3.382287 3.773230 13 H 3.718944 4.904035 3.793259 2.146121 3.383699 14 C 4.191076 4.092693 3.524094 3.631215 2.444635 15 H 4.819892 4.439394 4.414466 4.538993 3.454325 16 H 4.741432 4.740906 3.759045 3.938949 2.660423 17 C 3.644984 3.231151 4.177931 4.222507 3.762306 18 H 3.989212 3.549523 4.829806 4.832120 4.597776 19 H 4.338489 3.672333 4.710924 4.926022 4.222098 6 7 8 9 10 6 C 0.000000 7 C 1.488313 0.000000 8 C 2.483585 1.469668 0.000000 9 C 2.852386 2.484230 1.422547 0.000000 10 H 3.444501 3.963608 3.407176 2.158217 0.000000 11 H 2.183648 3.459948 3.773044 3.360610 2.499351 12 H 3.462325 2.179440 1.086968 2.165317 4.298865 13 H 3.932893 3.440938 2.177065 1.087412 2.511245 14 C 1.343208 2.530968 3.770091 4.160831 4.443976 15 H 2.131483 2.828118 4.248090 4.862509 5.407972 16 H 2.118353 3.507252 4.596887 4.755328 4.549648 17 C 2.511580 1.347233 2.449681 3.682866 5.298561 18 H 3.494169 2.120023 2.678798 4.013834 5.894078 19 H 2.794111 2.136652 3.453109 4.597623 5.982273 11 12 13 14 15 11 H 0.000000 12 H 4.854163 0.000000 13 H 4.279552 2.483939 0.000000 14 C 2.622108 4.675119 5.230154 0.000000 15 H 3.707232 4.994187 5.906440 1.085368 0.000000 16 H 2.372718 5.576863 5.807886 1.085659 1.846620 17 C 4.648366 2.645373 4.511816 3.059893 2.859918 18 H 5.560121 2.411495 4.646736 4.142727 3.911834 19 H 4.939847 3.727855 5.492935 2.837195 2.281783 16 17 18 19 16 H 0.000000 17 C 4.137575 0.000000 18 H 5.218726 1.085394 0.000000 19 H 3.884857 1.084754 1.845702 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 -1.743808 -0.283867 -0.259327 2 8 0 -1.517902 -1.707229 -0.631861 3 8 0 -1.004363 0.771284 -1.185841 4 6 0 0.371345 2.130372 0.377996 5 6 0 0.667735 1.292013 -0.746014 6 6 0 1.373128 0.015757 -0.467017 7 6 0 0.888160 -0.681498 0.755160 8 6 0 -0.124371 0.066410 1.513672 9 6 0 -0.054872 1.487257 1.515812 10 1 0 0.295564 3.205943 0.258349 11 1 0 0.918333 1.767711 -1.688547 12 1 0 -0.540340 -0.436585 2.382847 13 1 0 -0.476922 2.046294 2.347567 14 6 0 2.306953 -0.426636 -1.325194 15 1 0 2.875544 -1.334048 -1.148188 16 1 0 2.551594 0.131833 -2.223480 17 6 0 1.205180 -1.947149 1.090812 18 1 0 0.783725 -2.410799 1.977088 19 1 0 1.872002 -2.560075 0.493853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2419389 1.1074731 0.9409948 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 720.3638118880 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= 8.16D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983585 -0.080690 0.096355 0.129481 Ang= -20.79 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) = -858.159691345 A.U. after 16 cycles NFock= 16 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 -0.000692396 -0.000314122 -0.000751761 2 8 -0.002453639 -0.003481877 0.002273239 3 8 0.001390991 0.003892856 0.002009592 4 6 -0.002116615 0.001213969 0.002588183 5 6 0.001946404 -0.000763391 -0.000609949 6 6 0.003816709 0.001194488 -0.003100375 7 6 0.001260495 0.000577613 -0.002365501 8 6 -0.002579876 -0.000708047 0.000512676 9 6 0.001942729 -0.001545238 -0.002455038 10 1 -0.000195282 0.000005029 0.000306424 11 1 -0.000650633 -0.000215175 0.000296920 12 1 0.000469141 0.000004794 -0.000500118 13 1 0.000212660 -0.000098425 -0.000210858 14 6 -0.002660124 -0.000604938 0.002599084 15 1 0.000417023 0.000311245 -0.000304939 16 1 -0.000034707 0.000078980 -0.000008275 17 6 0.000504089 0.000749497 -0.000572281 18 1 0.000088148 0.000075716 -0.000140467 19 1 -0.000665115 -0.000372973 0.000433444 ------------------------------------------------------------------- Cartesian Forces: Max 0.003892856 RMS 0.001530312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012060480 RMS 0.002134724 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03793 0.00175 0.00723 0.01261 0.01509 Eigenvalues --- 0.01895 0.01958 0.02168 0.02526 0.02621 Eigenvalues --- 0.02744 0.02915 0.03389 0.03423 0.06048 Eigenvalues --- 0.08114 0.10556 0.10995 0.11277 0.11489 Eigenvalues --- 0.11527 0.11597 0.12277 0.12843 0.16837 Eigenvalues --- 0.17870 0.18725 0.19434 0.20959 0.23084 Eigenvalues --- 0.26326 0.29043 0.29262 0.31852 0.35173 Eigenvalues --- 0.35320 0.35475 0.36461 0.36525 0.37314 Eigenvalues --- 0.37732 0.37931 0.38482 0.41425 0.46602 Eigenvalues --- 0.48787 0.55038 0.60591 0.61786 0.77730 Eigenvalues --- 1.05763 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D17 D6 1 -0.69901 0.24672 -0.22475 0.21957 -0.21632 D38 D9 D31 D18 R2 1 0.20624 -0.20437 -0.18121 0.17237 0.17048 RFO step: Lambda0=2.023075525D-05 Lambda=-1.82154271D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09158437 RMS(Int)= 0.00199014 Iteration 2 RMS(Cart)= 0.00332078 RMS(Int)= 0.00035006 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00035005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81295 -0.00365 0.00000 -0.00437 -0.00437 2.80858 R2 2.99898 -0.00360 0.00000 -0.00717 -0.00717 2.99181 R3 3.41226 -0.00280 0.00000 -0.00009 -0.00009 3.41217 R4 2.70837 -0.00031 0.00000 -0.00041 -0.00019 2.70819 R5 2.59786 -0.00223 0.00000 -0.00439 -0.00421 2.59365 R6 2.05008 -0.00002 0.00000 0.00012 0.00012 2.05020 R7 2.80562 -0.00022 0.00000 -0.00091 -0.00084 2.80478 R8 2.05056 0.00008 0.00000 0.00062 0.00062 2.05118 R9 2.81250 -0.00194 0.00000 -0.00261 -0.00278 2.80972 R10 2.53830 0.00023 0.00000 -0.00096 -0.00096 2.53733 R11 2.77727 -0.00035 0.00000 -0.01035 -0.01058 2.76669 R12 2.54590 0.00040 0.00000 0.00277 0.00277 2.54867 R13 2.68822 0.00048 0.00000 -0.00378 -0.00384 2.68438 R14 2.05407 -0.00014 0.00000 -0.00074 -0.00074 2.05334 R15 2.05491 -0.00003 0.00000 -0.00030 -0.00030 2.05461 R16 2.05105 0.00003 0.00000 0.00018 0.00018 2.05123 R17 2.05160 -0.00003 0.00000 -0.00013 -0.00013 2.05147 R18 2.05110 -0.00003 0.00000 -0.00039 -0.00039 2.05071 R19 2.04989 -0.00001 0.00000 -0.00069 -0.00069 2.04920 A1 2.00307 -0.00348 0.00000 -0.01599 -0.01599 1.98708 A2 2.07259 -0.01206 0.00000 0.00289 0.00289 2.07549 A3 2.02592 -0.00136 0.00000 -0.00073 -0.00097 2.02495 A4 2.10354 0.00103 0.00000 0.00015 0.00028 2.10381 A5 2.13345 0.00009 0.00000 -0.00238 -0.00234 2.13111 A6 1.73982 -0.00060 0.00000 0.01980 0.01994 1.75976 A7 1.81094 -0.00457 0.00000 -0.00893 -0.00870 1.80224 A8 1.69986 0.00409 0.00000 0.02230 0.02225 1.72211 A9 2.04173 0.00208 0.00000 -0.00885 -0.00948 2.03225 A10 2.06297 -0.00037 0.00000 -0.00640 -0.00656 2.05641 A11 2.01568 -0.00110 0.00000 -0.00435 -0.00433 2.01134 A12 1.98474 -0.00069 0.00000 -0.00554 -0.00700 1.97773 A13 2.08676 0.00193 0.00000 0.01047 0.01008 2.09683 A14 2.21042 -0.00123 0.00000 -0.00156 -0.00194 2.20848 A15 1.99315 -0.00085 0.00000 0.00350 0.00236 1.99551 A16 2.17491 -0.00021 0.00000 -0.00413 -0.00365 2.17126 A17 2.10786 0.00107 0.00000 -0.00209 -0.00170 2.10616 A18 2.06622 0.00161 0.00000 0.02640 0.02482 2.09104 A19 2.02735 -0.00053 0.00000 0.00611 0.00538 2.03274 A20 2.07110 -0.00055 0.00000 0.00446 0.00371 2.07481 A21 2.07277 -0.00027 0.00000 0.00150 0.00093 2.07370 A22 2.10936 0.00003 0.00000 0.00212 0.00234 2.11171 A23 2.08941 0.00017 0.00000 -0.00075 -0.00060 2.08881 A24 2.13574 -0.00013 0.00000 -0.00109 -0.00113 2.13461 A25 2.11282 0.00015 0.00000 0.00244 0.00241 2.11523 A26 2.03415 -0.00001 0.00000 -0.00093 -0.00096 2.03319 A27 2.10990 0.00020 0.00000 0.00099 0.00097 2.11087 A28 2.13929 -0.00029 0.00000 -0.00093 -0.00096 2.13833 A29 2.03386 0.00009 0.00000 0.00015 0.00012 2.03397 D1 -1.56410 0.00743 0.00000 0.01016 0.01016 -1.55394 D2 -1.28190 0.00226 0.00000 0.04612 0.04655 -1.23535 D3 0.83067 0.00271 0.00000 0.04110 0.04090 0.87157 D4 2.90049 0.00168 0.00000 0.04174 0.04153 2.94201 D5 1.23190 -0.00507 0.00000 -0.02798 -0.02797 1.20393 D6 -0.70463 -0.00009 0.00000 -0.02615 -0.02613 -0.73076 D7 3.04470 -0.00074 0.00000 0.00804 0.00807 3.05277 D8 -1.69943 -0.00383 0.00000 -0.01258 -0.01268 -1.71211 D9 2.64723 0.00115 0.00000 -0.01075 -0.01085 2.63638 D10 0.11337 0.00050 0.00000 0.02344 0.02335 0.13672 D11 0.03799 0.00006 0.00000 0.03186 0.03151 0.06950 D12 -2.93973 0.00049 0.00000 0.01191 0.01162 -2.92810 D13 2.96539 -0.00108 0.00000 0.01651 0.01632 2.98171 D14 -0.01233 -0.00065 0.00000 -0.00344 -0.00357 -0.01590 D15 -1.18760 0.00304 0.00000 0.04662 0.04652 -1.14108 D16 1.90339 0.00321 0.00000 0.11368 0.11382 2.01721 D17 0.70788 0.00039 0.00000 0.06107 0.06101 0.76890 D18 -2.48432 0.00056 0.00000 0.12813 0.12832 -2.35600 D19 -3.02509 0.00124 0.00000 0.02715 0.02699 -2.99810 D20 0.06590 0.00140 0.00000 0.09421 0.09430 0.16020 D21 -0.07608 -0.00011 0.00000 -0.09535 -0.09519 -0.17128 D22 2.93654 0.00012 0.00000 -0.11947 -0.11937 2.81717 D23 3.12038 -0.00040 0.00000 -0.16845 -0.16804 2.95234 D24 -0.15018 -0.00018 0.00000 -0.19258 -0.19222 -0.34240 D25 3.10201 0.00041 0.00000 -0.04092 -0.04110 3.06091 D26 -0.00530 -0.00013 0.00000 -0.05607 -0.05626 -0.06156 D27 -0.09734 0.00063 0.00000 0.03556 0.03574 -0.06160 D28 3.07854 0.00010 0.00000 0.02040 0.02059 3.09912 D29 -0.56562 0.00052 0.00000 0.09938 0.09978 -0.46584 D30 3.08569 -0.00037 0.00000 0.02498 0.02484 3.11053 D31 2.69948 0.00040 0.00000 0.12267 0.12315 2.82262 D32 0.06760 -0.00048 0.00000 0.04827 0.04821 0.11581 D33 -3.09701 0.00010 0.00000 -0.00292 -0.00287 -3.09988 D34 0.02638 0.00069 0.00000 0.01117 0.01123 0.03761 D35 -0.09237 0.00020 0.00000 -0.02817 -0.02823 -0.12060 D36 3.03102 0.00079 0.00000 -0.01408 -0.01414 3.01688 D37 0.61158 -0.00038 0.00000 -0.06693 -0.06730 0.54428 D38 -2.69197 -0.00082 0.00000 -0.04695 -0.04739 -2.73937 D39 -3.05261 0.00055 0.00000 0.01005 0.01013 -3.04247 D40 -0.07297 0.00011 0.00000 0.03004 0.03004 -0.04294 Item Value Threshold Converged? Maximum Force 0.012060 0.000450 NO RMS Force 0.002135 0.000300 NO Maximum Displacement 0.303802 0.001800 NO RMS Displacement 0.091414 0.001200 NO Predicted change in Energy=-1.072611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732877 0.232827 -0.361014 2 8 0 1.486233 1.640588 -0.768778 3 8 0 0.901188 -0.828928 -1.190161 4 6 0 -0.410675 -2.057597 0.557890 5 6 0 -0.743539 -1.295908 -0.609517 6 6 0 -1.406984 0.011543 -0.378550 7 6 0 -0.785034 0.801723 0.716663 8 6 0 0.203945 0.064894 1.505655 9 6 0 0.112499 -1.348803 1.610345 10 1 0 -0.373083 -3.141095 0.516989 11 1 0 -1.079893 -1.836770 -1.488440 12 1 0 0.702196 0.618536 2.296781 13 1 0 0.573830 -1.857161 2.453472 14 6 0 -2.472806 0.366008 -1.114226 15 1 0 -3.029263 1.278966 -0.926896 16 1 0 -2.832632 -0.263274 -1.922333 17 6 0 -0.951119 2.129171 0.887785 18 1 0 -0.439017 2.657339 1.685545 19 1 0 -1.590615 2.724239 0.245262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.486235 0.000000 3 O 1.583198 2.572615 0.000000 4 C 3.268829 4.362898 2.507248 0.000000 5 C 2.920860 3.690563 1.805642 1.433111 0.000000 6 C 3.147698 3.343167 2.587037 2.480099 1.484228 7 C 2.797304 2.840578 3.022969 2.888091 2.482042 8 C 2.418737 3.049610 2.924464 2.404368 2.687650 9 C 3.002238 4.060028 2.955526 1.372502 2.379786 10 H 4.072997 5.289116 3.143922 1.084921 2.193392 11 H 3.669605 4.381202 2.242632 2.164275 1.085437 12 H 2.876621 3.325200 3.780676 3.379928 3.768529 13 H 3.692258 4.842481 3.800064 2.145380 3.381178 14 C 4.274674 4.173473 3.580150 3.594749 2.450931 15 H 4.908422 4.532711 4.467770 4.493801 3.457635 16 H 4.850537 4.858804 3.846746 3.903458 2.674721 17 C 3.515602 2.987240 4.061927 4.234376 3.743817 18 H 3.844969 3.280865 4.713798 4.847993 4.581288 19 H 4.197655 3.416075 4.571052 4.935176 4.196400 6 7 8 9 10 6 C 0.000000 7 C 1.486841 0.000000 8 C 2.479550 1.464072 0.000000 9 C 2.848696 2.495796 1.420515 0.000000 10 H 3.436578 3.969306 3.404231 2.154885 0.000000 11 H 2.180620 3.451242 3.772158 3.355947 2.494512 12 H 3.460415 2.177655 1.086578 2.165493 4.296360 13 H 3.928870 3.454371 2.174734 1.087252 2.509003 14 C 1.342699 2.527959 3.757585 4.128881 4.401076 15 H 2.130454 2.822340 4.224323 4.818031 5.355095 16 H 2.119261 3.505878 4.591253 4.725673 4.503502 17 C 2.509136 1.348697 2.444826 3.708055 5.314821 18 H 3.492518 2.121737 2.677038 4.044625 5.915379 19 H 2.789549 2.137112 3.446905 4.621008 5.996530 11 12 13 14 15 11 H 0.000000 12 H 4.851007 0.000000 13 H 4.274796 2.483969 0.000000 14 C 2.632959 4.666838 5.191622 0.000000 15 H 3.717955 4.975142 5.851876 1.085463 0.000000 16 H 2.395047 5.574363 5.769933 1.085591 1.846095 17 C 4.625118 2.645890 4.546172 3.071209 2.886970 18 H 5.539126 2.415097 4.690019 4.150327 3.928629 19 H 4.906054 3.728229 5.527227 2.861420 2.352122 16 17 18 19 16 H 0.000000 17 C 4.142542 0.000000 18 H 5.222658 1.085187 0.000000 19 H 3.894396 1.084388 1.845282 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 -1.749734 0.018511 -0.340481 2 8 0 -1.710060 -1.433365 -0.655722 3 8 0 -0.790261 0.896162 -1.243617 4 6 0 0.708996 2.037402 0.410498 5 6 0 0.912818 1.162445 -0.706065 6 6 0 1.389358 -0.207984 -0.393391 7 6 0 0.679939 -0.829819 0.755844 8 6 0 -0.182904 0.088888 1.500817 9 6 0 0.108126 1.479233 1.511027 10 1 0 0.823528 3.110397 0.298166 11 1 0 1.307888 1.592357 -1.621089 12 1 0 -0.741433 -0.336432 2.330154 13 1 0 -0.263657 2.101141 2.321660 14 6 0 2.382899 -0.756395 -1.111001 15 1 0 2.808321 -1.724822 -0.867291 16 1 0 2.814766 -0.237880 -1.961379 17 6 0 0.660364 -2.153547 1.013419 18 1 0 0.091811 -2.551316 1.847780 19 1 0 1.199509 -2.873335 0.407511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2690185 1.1248864 0.9385262 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 723.3448963479 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= 8.01D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995797 -0.005339 0.032218 0.085573 Ang= -10.51 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) = -858.160419552 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 -0.000995974 0.000167904 -0.000935833 2 8 0.001217719 0.000548354 -0.000560704 3 8 -0.000187921 -0.001223225 0.001057188 4 6 0.000508491 -0.000194201 0.000498604 5 6 0.000005943 0.000161979 -0.001357911 6 6 0.001057287 0.000848134 0.000361012 7 6 -0.001405431 -0.000496797 0.000473630 8 6 0.001132739 0.000681341 -0.000250509 9 6 -0.000907034 -0.000739397 0.000278399 10 1 -0.000075981 -0.000017815 -0.000021153 11 1 0.000762207 0.000033085 -0.000487703 12 1 -0.000117992 0.000068104 0.000156596 13 1 -0.000047111 -0.000004869 0.000020739 14 6 -0.000628917 0.000263257 0.000790187 15 1 0.000373833 0.000324651 0.000318388 16 1 0.000034922 -0.000189085 -0.000129416 17 6 -0.000646734 0.000119368 0.000169749 18 1 0.000081599 -0.000015285 0.000064439 19 1 -0.000161646 -0.000335504 -0.000445702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405431 RMS 0.000590873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004720583 RMS 0.000941540 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04227 0.00135 0.01230 0.01489 0.01815 Eigenvalues --- 0.01905 0.02000 0.02204 0.02534 0.02627 Eigenvalues --- 0.02780 0.02918 0.03382 0.03430 0.06018 Eigenvalues --- 0.08024 0.10590 0.10996 0.11277 0.11488 Eigenvalues --- 0.11536 0.11610 0.12283 0.12841 0.16843 Eigenvalues --- 0.17785 0.18502 0.19369 0.20820 0.23014 Eigenvalues --- 0.26508 0.29065 0.29362 0.31912 0.35172 Eigenvalues --- 0.35321 0.35475 0.36443 0.36521 0.37314 Eigenvalues --- 0.37730 0.37928 0.38441 0.41329 0.46569 Eigenvalues --- 0.48700 0.55220 0.60591 0.61783 0.77739 Eigenvalues --- 1.06079 Eigenvectors required to have negative eigenvalues: R3 D37 D17 D29 D6 1 -0.71506 0.24299 0.21808 -0.21231 -0.20671 D9 D38 R2 D18 D31 1 -0.20092 0.19866 0.17417 0.17151 -0.15582 RFO step: Lambda0=1.033278458D-05 Lambda=-2.91975357D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02012783 RMS(Int)= 0.00017038 Iteration 2 RMS(Cart)= 0.00026091 RMS(Int)= 0.00003550 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80858 0.00047 0.00000 -0.00080 -0.00080 2.80778 R2 2.99181 -0.00019 0.00000 -0.00761 -0.00761 2.98420 R3 3.41217 0.00004 0.00000 0.01036 0.01036 3.42252 R4 2.70819 0.00077 0.00000 -0.00120 -0.00119 2.70700 R5 2.59365 0.00010 0.00000 0.00333 0.00331 2.59697 R6 2.05020 0.00002 0.00000 0.00012 0.00012 2.05032 R7 2.80478 0.00094 0.00000 0.00122 0.00124 2.80602 R8 2.05118 0.00014 0.00000 -0.00011 -0.00011 2.05107 R9 2.80972 -0.00097 0.00000 -0.00180 -0.00178 2.80795 R10 2.53733 -0.00026 0.00000 0.00051 0.00051 2.53785 R11 2.76669 0.00035 0.00000 -0.00085 -0.00086 2.76584 R12 2.54867 -0.00016 0.00000 0.00036 0.00036 2.54903 R13 2.68438 0.00079 0.00000 -0.00064 -0.00067 2.68372 R14 2.05334 0.00009 0.00000 0.00012 0.00012 2.05346 R15 2.05461 0.00000 0.00000 0.00009 0.00009 2.05470 R16 2.05123 0.00014 0.00000 -0.00004 -0.00004 2.05119 R17 2.05147 0.00019 0.00000 0.00047 0.00047 2.05195 R18 2.05071 0.00008 0.00000 0.00019 0.00019 2.05090 R19 2.04920 0.00018 0.00000 0.00000 0.00000 2.04920 A1 1.98708 0.00161 0.00000 0.00748 0.00748 1.99456 A2 2.07549 0.00472 0.00000 0.00317 0.00317 2.07865 A3 2.02495 0.00057 0.00000 0.00164 0.00166 2.02661 A4 2.10381 -0.00044 0.00000 -0.00061 -0.00062 2.10319 A5 2.13111 -0.00007 0.00000 -0.00131 -0.00132 2.12978 A6 1.75976 -0.00007 0.00000 -0.01178 -0.01172 1.74804 A7 1.80224 0.00229 0.00000 0.01352 0.01348 1.81572 A8 1.72211 -0.00163 0.00000 -0.01326 -0.01327 1.70885 A9 2.03225 -0.00162 0.00000 -0.00730 -0.00727 2.02498 A10 2.05641 0.00032 0.00000 0.00732 0.00723 2.06364 A11 2.01134 0.00097 0.00000 0.00749 0.00749 2.01883 A12 1.97773 0.00096 0.00000 0.00638 0.00633 1.98406 A13 2.09683 0.00103 0.00000 0.00159 0.00148 2.09831 A14 2.20848 -0.00200 0.00000 -0.00835 -0.00845 2.20003 A15 1.99551 0.00036 0.00000 -0.00036 -0.00033 1.99518 A16 2.17126 -0.00147 0.00000 -0.00654 -0.00656 2.16470 A17 2.10616 0.00112 0.00000 0.00650 0.00648 2.11264 A18 2.09104 -0.00104 0.00000 -0.00373 -0.00373 2.08731 A19 2.03274 0.00038 0.00000 0.00307 0.00308 2.03581 A20 2.07481 0.00038 0.00000 0.00165 0.00165 2.07646 A21 2.07370 0.00027 0.00000 0.00388 0.00386 2.07756 A22 2.11171 -0.00016 0.00000 -0.00336 -0.00335 2.10836 A23 2.08881 -0.00006 0.00000 -0.00099 -0.00098 2.08783 A24 2.13461 -0.00066 0.00000 -0.00524 -0.00525 2.12936 A25 2.11523 0.00020 0.00000 0.00179 0.00179 2.11702 A26 2.03319 0.00046 0.00000 0.00352 0.00352 2.03671 A27 2.11087 0.00028 0.00000 0.00156 0.00156 2.11243 A28 2.13833 -0.00070 0.00000 -0.00476 -0.00476 2.13357 A29 2.03397 0.00042 0.00000 0.00318 0.00318 2.03716 D1 -1.55394 -0.00320 0.00000 0.00344 0.00344 -1.55050 D2 -1.23535 -0.00089 0.00000 -0.02468 -0.02460 -1.25995 D3 0.87157 -0.00185 0.00000 -0.03229 -0.03228 0.83929 D4 2.94201 -0.00070 0.00000 -0.02485 -0.02495 2.91707 D5 1.20393 0.00189 0.00000 0.01041 0.01047 1.21440 D6 -0.73076 -0.00015 0.00000 0.00440 0.00440 -0.72636 D7 3.05277 0.00003 0.00000 -0.00984 -0.00984 3.04292 D8 -1.71211 0.00160 0.00000 0.01192 0.01196 -1.70015 D9 2.63638 -0.00044 0.00000 0.00591 0.00590 2.64227 D10 0.13672 -0.00026 0.00000 -0.00833 -0.00835 0.12837 D11 0.06950 0.00046 0.00000 -0.00266 -0.00267 0.06683 D12 -2.92810 0.00009 0.00000 0.00114 0.00113 -2.92698 D13 2.98171 0.00070 0.00000 -0.00409 -0.00408 2.97762 D14 -0.01590 0.00034 0.00000 -0.00029 -0.00029 -0.01619 D15 -1.14108 -0.00072 0.00000 0.01154 0.01154 -1.12954 D16 2.01721 -0.00023 0.00000 0.03480 0.03490 2.05211 D17 0.76890 -0.00009 0.00000 0.00262 0.00259 0.77149 D18 -2.35600 0.00040 0.00000 0.02587 0.02596 -2.33004 D19 -2.99810 -0.00047 0.00000 0.01661 0.01655 -2.98154 D20 0.16020 0.00002 0.00000 0.03986 0.03991 0.20011 D21 -0.17128 0.00021 0.00000 -0.00776 -0.00775 -0.17903 D22 2.81717 0.00039 0.00000 -0.01009 -0.01009 2.80708 D23 2.95234 -0.00028 0.00000 -0.03266 -0.03260 2.91974 D24 -0.34240 -0.00010 0.00000 -0.03499 -0.03494 -0.37733 D25 3.06091 -0.00011 0.00000 -0.01559 -0.01554 3.04537 D26 -0.06156 -0.00027 0.00000 -0.01979 -0.01974 -0.08129 D27 -0.06160 0.00042 0.00000 0.01081 0.01076 -0.05084 D28 3.09912 0.00025 0.00000 0.00662 0.00656 3.10568 D29 -0.46584 -0.00059 0.00000 0.00658 0.00657 -0.45927 D30 3.11053 -0.00001 0.00000 0.00371 0.00368 3.11422 D31 2.82262 -0.00051 0.00000 0.01005 0.01007 2.83269 D32 0.11581 0.00007 0.00000 0.00718 0.00718 0.12299 D33 -3.09988 -0.00003 0.00000 -0.00304 -0.00303 -3.10290 D34 0.03761 -0.00013 0.00000 -0.00619 -0.00618 0.03143 D35 -0.12060 0.00007 0.00000 -0.00617 -0.00618 -0.12678 D36 3.01688 -0.00002 0.00000 -0.00932 -0.00933 3.00755 D37 0.54428 0.00023 0.00000 -0.00057 -0.00059 0.54369 D38 -2.73937 0.00058 0.00000 -0.00453 -0.00455 -2.74392 D39 -3.04247 -0.00038 0.00000 0.00267 0.00266 -3.03981 D40 -0.04294 -0.00003 0.00000 -0.00129 -0.00129 -0.04423 Item Value Threshold Converged? Maximum Force 0.004721 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.080858 0.001800 NO RMS Displacement 0.020208 0.001200 NO Predicted change in Energy=-1.424757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747420 0.230270 -0.364725 2 8 0 1.519778 1.633019 -0.798446 3 8 0 0.924880 -0.843143 -1.180195 4 6 0 -0.412021 -2.054743 0.549470 5 6 0 -0.737438 -1.291824 -0.618461 6 6 0 -1.401452 0.014572 -0.379103 7 6 0 -0.786694 0.804047 0.719398 8 6 0 0.195151 0.066148 1.515428 9 6 0 0.101131 -1.347718 1.610306 10 1 0 -0.369601 -3.138006 0.505527 11 1 0 -1.056706 -1.825546 -1.507988 12 1 0 0.687846 0.615603 2.313013 13 1 0 0.556835 -1.861293 2.453392 14 6 0 -2.483601 0.363849 -1.093617 15 1 0 -3.043401 1.269892 -0.884107 16 1 0 -2.849158 -0.258883 -1.904560 17 6 0 -0.955240 2.132709 0.879880 18 1 0 -0.453995 2.667662 1.680151 19 1 0 -1.585626 2.719681 0.221110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485813 0.000000 3 O 1.579171 2.575075 0.000000 4 C 3.274175 4.375878 2.499404 0.000000 5 C 2.925009 3.698936 1.811122 1.432482 0.000000 6 C 3.156284 3.365828 2.605618 2.474528 1.484883 7 C 2.815365 2.882856 3.041575 2.888241 2.486960 8 C 2.443655 3.092529 2.936954 2.408300 2.695792 9 C 3.016797 4.086495 2.952974 1.374256 2.381958 10 H 4.072395 5.294599 3.127896 1.084984 2.192497 11 H 3.660130 4.370742 2.235900 2.168244 1.085379 12 H 2.905419 3.377636 3.792971 3.383864 3.776672 13 H 3.705929 4.869489 3.791443 2.144999 3.381674 14 C 4.295424 4.210102 3.616914 3.583401 2.452776 15 H 4.929760 4.578405 4.505534 4.475769 3.456938 16 H 4.872258 4.887779 3.887085 3.897052 2.679623 17 C 3.531669 3.031861 4.078536 4.235447 3.744314 18 H 3.868931 3.333123 4.733775 4.856059 4.587100 19 H 4.201139 3.444396 4.578211 4.927504 4.185269 6 7 8 9 10 6 C 0.000000 7 C 1.485902 0.000000 8 C 2.478114 1.463618 0.000000 9 C 2.841011 2.492397 1.420162 0.000000 10 H 3.433080 3.969822 3.406677 2.155749 0.000000 11 H 2.186153 3.456720 3.779774 3.360455 2.499781 12 H 3.460332 2.179309 1.086642 2.166256 4.298230 13 H 3.921325 3.451933 2.173849 1.087299 2.506484 14 C 1.342971 2.521962 3.751194 4.113575 4.391952 15 H 2.127640 2.807306 4.206541 4.791875 5.339462 16 H 2.120766 3.502675 4.590183 4.716360 4.499563 17 C 2.504126 1.348890 2.449080 3.709827 5.316347 18 H 3.489568 2.122921 2.686336 4.054174 5.923905 19 H 2.777011 2.134535 3.447849 4.617224 5.989333 11 12 13 14 15 11 H 0.000000 12 H 4.858263 0.000000 13 H 4.277537 2.484327 0.000000 14 C 2.645974 4.661179 5.174628 0.000000 15 H 3.730673 4.957003 5.822793 1.085443 0.000000 16 H 2.413418 5.573423 5.758494 1.085843 1.848298 17 C 4.623849 2.656165 4.551303 3.059321 2.866447 18 H 5.542238 2.432131 4.704372 4.137710 3.903101 19 H 4.891689 3.737898 5.527978 2.843380 2.334202 16 17 18 19 16 H 0.000000 17 C 4.130344 0.000000 18 H 5.210721 1.085290 0.000000 19 H 3.871282 1.084390 1.847186 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 -1.765332 -0.006854 -0.305928 2 8 0 -1.727755 -1.451343 -0.651878 3 8 0 -0.846324 0.902212 -1.213012 4 6 0 0.690216 2.042277 0.395191 5 6 0 0.877496 1.173343 -0.728147 6 6 0 1.383618 -0.188442 -0.421129 7 6 0 0.715704 -0.824743 0.743738 8 6 0 -0.138878 0.078436 1.515836 9 6 0 0.131888 1.472547 1.514234 10 1 0 0.780016 3.117467 0.280775 11 1 0 1.228278 1.606423 -1.659512 12 1 0 -0.666859 -0.354236 2.361307 13 1 0 -0.226853 2.090659 2.333661 14 6 0 2.388439 -0.714298 -1.140420 15 1 0 2.839460 -1.668476 -0.886827 16 1 0 2.798883 -0.193983 -2.000573 17 6 0 0.724901 -2.151452 0.987178 18 1 0 0.190323 -2.568527 1.834603 19 1 0 1.254390 -2.852630 0.351652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2701633 1.1144467 0.9305129 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 721.9548033068 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= 8.11D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.002498 -0.010360 -0.007213 Ang= -1.47 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) = -858.160533139 A.U. after 13 cycles NFock= 13 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 0.000779087 -0.000519896 -0.000182152 2 8 -0.000637673 0.000244949 0.000237380 3 8 0.000108863 0.000419653 0.000040662 4 6 -0.000030845 0.000047143 0.000121459 5 6 -0.000130396 -0.000037703 0.000152890 6 6 0.000154067 -0.000047471 -0.000285255 7 6 0.000557614 -0.000145822 -0.000504758 8 6 -0.000083348 -0.000095997 -0.000010105 9 6 -0.000242207 -0.000109023 0.000082739 10 1 -0.000001238 0.000003524 0.000065951 11 1 -0.000215828 -0.000050090 0.000131770 12 1 0.000023492 0.000031287 -0.000055223 13 1 0.000037144 0.000013933 -0.000026738 14 6 0.000067977 0.000118062 0.000038061 15 1 0.000037098 0.000119206 0.000106760 16 1 0.000013907 -0.000016595 0.000004599 17 6 -0.000354351 0.000082240 0.000154815 18 1 0.000026184 -0.000001964 0.000011906 19 1 -0.000109548 -0.000055436 -0.000084760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779087 RMS 0.000220658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001673468 RMS 0.000261327 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04214 0.00105 0.01218 0.01431 0.01787 Eigenvalues --- 0.01908 0.02039 0.02214 0.02575 0.02637 Eigenvalues --- 0.02847 0.03006 0.03393 0.03436 0.06005 Eigenvalues --- 0.08017 0.10593 0.10996 0.11280 0.11487 Eigenvalues --- 0.11532 0.11610 0.12282 0.12810 0.16849 Eigenvalues --- 0.17812 0.18585 0.19371 0.20834 0.23327 Eigenvalues --- 0.26643 0.29101 0.29396 0.31917 0.35172 Eigenvalues --- 0.35324 0.35474 0.36386 0.36526 0.37312 Eigenvalues --- 0.37733 0.37929 0.38466 0.41071 0.46531 Eigenvalues --- 0.48706 0.55233 0.60587 0.61780 0.77755 Eigenvalues --- 1.06228 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D17 D6 1 -0.71884 0.23906 -0.21962 0.20484 -0.20382 D38 D9 R2 D31 D18 1 0.20229 -0.20038 0.17552 -0.16559 0.14769 RFO step: Lambda0=1.341152583D-06 Lambda=-3.96648943D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02352680 RMS(Int)= 0.00017793 Iteration 2 RMS(Cart)= 0.00029454 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80778 0.00026 0.00000 -0.00062 -0.00062 2.80716 R2 2.98420 -0.00009 0.00000 -0.00196 -0.00196 2.98224 R3 3.42252 0.00024 0.00000 0.00974 0.00974 3.43227 R4 2.70700 0.00009 0.00000 -0.00077 -0.00077 2.70623 R5 2.59697 -0.00009 0.00000 -0.00060 -0.00058 2.59639 R6 2.05032 -0.00001 0.00000 -0.00001 -0.00001 2.05031 R7 2.80602 -0.00021 0.00000 -0.00071 -0.00071 2.80531 R8 2.05107 -0.00002 0.00000 0.00001 0.00001 2.05108 R9 2.80795 -0.00044 0.00000 0.00058 0.00057 2.80851 R10 2.53785 -0.00012 0.00000 0.00011 0.00011 2.53796 R11 2.76584 -0.00006 0.00000 0.00452 0.00451 2.77035 R12 2.54903 0.00009 0.00000 -0.00126 -0.00126 2.54777 R13 2.68372 0.00006 0.00000 0.00104 0.00105 2.68476 R14 2.05346 -0.00001 0.00000 0.00012 0.00012 2.05357 R15 2.05470 -0.00001 0.00000 -0.00001 -0.00001 2.05468 R16 2.05119 0.00010 0.00000 -0.00007 -0.00007 2.05112 R17 2.05195 0.00000 0.00000 -0.00008 -0.00008 2.05186 R18 2.05090 0.00002 0.00000 -0.00003 -0.00003 2.05087 R19 2.04920 0.00009 0.00000 0.00023 0.00023 2.04943 A1 1.99456 -0.00046 0.00000 0.00021 0.00021 1.99477 A2 2.07865 -0.00047 0.00000 -0.00208 -0.00208 2.07657 A3 2.02661 -0.00010 0.00000 -0.00024 -0.00025 2.02636 A4 2.10319 0.00013 0.00000 0.00019 0.00020 2.10340 A5 2.12978 -0.00003 0.00000 0.00026 0.00027 2.13005 A6 1.74804 0.00035 0.00000 0.00008 0.00010 1.74813 A7 1.81572 -0.00060 0.00000 -0.00825 -0.00824 1.80748 A8 1.70885 0.00025 0.00000 0.00266 0.00265 1.71150 A9 2.02498 0.00012 0.00000 0.00443 0.00439 2.02937 A10 2.06364 0.00000 0.00000 -0.00099 -0.00098 2.06265 A11 2.01883 -0.00013 0.00000 -0.00019 -0.00018 2.01866 A12 1.98406 0.00000 0.00000 -0.00023 -0.00031 1.98375 A13 2.09831 0.00044 0.00000 -0.00060 -0.00057 2.09774 A14 2.20003 -0.00044 0.00000 0.00113 0.00116 2.20119 A15 1.99518 0.00006 0.00000 -0.00017 -0.00029 1.99489 A16 2.16470 -0.00040 0.00000 0.00332 0.00332 2.16802 A17 2.11264 0.00036 0.00000 -0.00086 -0.00087 2.11177 A18 2.08731 0.00001 0.00000 -0.00447 -0.00458 2.08273 A19 2.03581 -0.00002 0.00000 -0.00260 -0.00265 2.03317 A20 2.07646 0.00002 0.00000 -0.00125 -0.00131 2.07515 A21 2.07756 -0.00006 0.00000 -0.00171 -0.00173 2.07583 A22 2.10836 0.00004 0.00000 0.00078 0.00079 2.10915 A23 2.08783 0.00000 0.00000 0.00084 0.00085 2.08868 A24 2.12936 -0.00016 0.00000 0.00117 0.00117 2.13053 A25 2.11702 0.00006 0.00000 -0.00059 -0.00059 2.11643 A26 2.03671 0.00010 0.00000 -0.00056 -0.00056 2.03615 A27 2.11243 0.00006 0.00000 -0.00010 -0.00010 2.11234 A28 2.13357 -0.00014 0.00000 0.00074 0.00074 2.13432 A29 2.03716 0.00009 0.00000 -0.00064 -0.00064 2.03651 D1 -1.55050 0.00167 0.00000 -0.00422 -0.00422 -1.55473 D2 -1.25995 0.00043 0.00000 0.00463 0.00465 -1.25530 D3 0.83929 0.00048 0.00000 0.00658 0.00656 0.84586 D4 2.91707 0.00026 0.00000 0.00488 0.00488 2.92195 D5 1.21440 -0.00036 0.00000 -0.00823 -0.00822 1.20618 D6 -0.72636 0.00009 0.00000 -0.00026 -0.00025 -0.72661 D7 3.04292 0.00014 0.00000 -0.00536 -0.00535 3.03757 D8 -1.70015 -0.00037 0.00000 -0.00927 -0.00927 -1.70943 D9 2.64227 0.00008 0.00000 -0.00130 -0.00130 2.64098 D10 0.12837 0.00013 0.00000 -0.00640 -0.00640 0.12197 D11 0.06683 -0.00014 0.00000 -0.00065 -0.00066 0.06618 D12 -2.92698 -0.00004 0.00000 -0.00001 -0.00003 -2.92700 D13 2.97762 -0.00011 0.00000 0.00040 0.00040 2.97802 D14 -0.01619 -0.00001 0.00000 0.00104 0.00103 -0.01516 D15 -1.12954 -0.00008 0.00000 -0.01199 -0.01198 -1.14153 D16 2.05211 -0.00006 0.00000 -0.01985 -0.01983 2.03228 D17 0.77149 0.00002 0.00000 -0.01495 -0.01496 0.75653 D18 -2.33004 0.00004 0.00000 -0.02280 -0.02281 -2.35285 D19 -2.98154 0.00002 0.00000 -0.01033 -0.01033 -2.99188 D20 0.20011 0.00004 0.00000 -0.01818 -0.01818 0.18193 D21 -0.17903 -0.00003 0.00000 0.02762 0.02762 -0.15141 D22 2.80708 0.00018 0.00000 0.04406 0.04407 2.85115 D23 2.91974 -0.00003 0.00000 0.03597 0.03597 2.95571 D24 -0.37733 0.00019 0.00000 0.05241 0.05242 -0.32491 D25 3.04537 0.00001 0.00000 0.01144 0.01144 3.05681 D26 -0.08129 0.00000 0.00000 0.01003 0.01003 -0.07126 D27 -0.05084 0.00002 0.00000 0.00259 0.00259 -0.04826 D28 3.10568 0.00001 0.00000 0.00118 0.00118 3.10686 D29 -0.45927 0.00001 0.00000 -0.02721 -0.02721 -0.48648 D30 3.11422 0.00000 0.00000 -0.00664 -0.00667 3.10755 D31 2.83269 -0.00012 0.00000 -0.04352 -0.04349 2.78920 D32 0.12299 -0.00013 0.00000 -0.02294 -0.02295 0.10004 D33 -3.10290 -0.00008 0.00000 -0.00039 -0.00039 -3.10330 D34 0.03143 -0.00006 0.00000 -0.00007 -0.00007 0.03136 D35 -0.12678 0.00011 0.00000 0.01719 0.01719 -0.10959 D36 3.00755 0.00014 0.00000 0.01751 0.01751 3.02506 D37 0.54369 0.00003 0.00000 0.01307 0.01304 0.55673 D38 -2.74392 -0.00006 0.00000 0.01244 0.01242 -2.73150 D39 -3.03981 0.00003 0.00000 -0.00834 -0.00835 -3.04816 D40 -0.04423 -0.00006 0.00000 -0.00897 -0.00898 -0.05321 Item Value Threshold Converged? Maximum Force 0.001673 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.084724 0.001800 NO RMS Displacement 0.023530 0.001200 NO Predicted change in Energy=-1.944175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.744873 0.220875 -0.373193 2 8 0 1.521047 1.622819 -0.810367 3 8 0 0.918872 -0.851784 -1.184133 4 6 0 -0.415955 -2.053919 0.559572 5 6 0 -0.745900 -1.297756 -0.610980 6 6 0 -1.398829 0.015714 -0.382410 7 6 0 -0.783424 0.804481 0.716644 8 6 0 0.214286 0.070273 1.500663 9 6 0 0.111279 -1.342472 1.610097 10 1 0 -0.382582 -3.137802 0.524002 11 1 0 -1.071719 -1.837156 -1.494695 12 1 0 0.710894 0.623559 2.293241 13 1 0 0.570792 -1.851925 2.453605 14 6 0 -2.467377 0.374923 -1.112413 15 1 0 -3.015059 1.292000 -0.919749 16 1 0 -2.833246 -0.250329 -1.921212 17 6 0 -0.976609 2.125896 0.901709 18 1 0 -0.472775 2.658221 1.702086 19 1 0 -1.630460 2.710680 0.264001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485486 0.000000 3 O 1.578131 2.574097 0.000000 4 C 3.273212 4.375742 2.503478 0.000000 5 C 2.926898 3.702508 1.816277 1.432075 0.000000 6 C 3.150403 3.360299 2.601355 2.477247 1.484508 7 C 2.814361 2.883059 3.042035 2.886201 2.486643 8 C 2.424194 3.075530 2.924852 2.407291 2.693046 9 C 3.007677 4.079098 2.949695 1.373949 2.381163 10 H 4.075750 5.297911 3.136461 1.084980 2.192249 11 H 3.664212 4.377461 2.242735 2.167262 1.085386 12 H 2.888103 3.359651 3.783123 3.382941 3.774679 13 H 3.696721 4.861105 3.788744 2.145188 3.381192 14 C 4.279395 4.189988 3.602310 3.592094 2.452095 15 H 4.909479 4.549468 4.487931 4.487640 3.457059 16 H 4.855675 4.868525 3.870843 3.905192 2.677840 17 C 3.558222 3.069621 4.100020 4.231105 3.750046 18 H 3.894278 3.370430 4.752586 4.849003 4.590711 19 H 4.242408 3.502814 4.613821 4.925830 4.197094 6 7 8 9 10 6 C 0.000000 7 C 1.486202 0.000000 8 C 2.480137 1.466006 0.000000 9 C 2.845202 2.491617 1.420716 0.000000 10 H 3.434968 3.967289 3.406151 2.155623 0.000000 11 H 2.185705 3.457077 3.776806 3.359156 2.498345 12 H 3.461144 2.179766 1.086704 2.165987 4.298108 13 H 3.925616 3.450714 2.174866 1.087291 2.507144 14 C 1.343030 2.523027 3.756633 4.124435 4.400393 15 H 2.128342 2.809920 4.216596 4.807759 5.351402 16 H 2.120435 3.503238 4.593416 4.725796 4.508029 17 C 2.506013 1.348224 2.450012 3.703361 5.310560 18 H 3.490780 2.122252 2.685163 4.044147 5.915226 19 H 2.781069 2.134468 3.450242 4.612339 5.985779 11 12 13 14 15 11 H 0.000000 12 H 4.856057 0.000000 13 H 4.276346 2.484626 0.000000 14 C 2.643349 4.664945 5.187081 0.000000 15 H 3.728103 4.965164 5.841414 1.085406 0.000000 16 H 2.408924 5.575503 5.769889 1.085798 1.847908 17 C 4.632233 2.653497 4.541574 3.056956 2.858036 18 H 5.548564 2.427012 4.689908 4.136821 3.899203 19 H 4.907955 3.735751 5.518809 2.837377 2.308903 16 17 18 19 16 H 0.000000 17 C 4.130670 0.000000 18 H 5.211505 1.085275 0.000000 19 H 3.871618 1.084512 1.846910 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 -1.761360 -0.070831 -0.307580 2 8 0 -1.670850 -1.511356 -0.658812 3 8 0 -0.878296 0.874521 -1.211462 4 6 0 0.613365 2.064901 0.408830 5 6 0 0.837218 1.211602 -0.719270 6 6 0 1.386170 -0.135974 -0.425241 7 6 0 0.746761 -0.799005 0.741095 8 6 0 -0.157719 0.065339 1.505293 9 6 0 0.066475 1.468187 1.519046 10 1 0 0.669170 3.143319 0.303562 11 1 0 1.175133 1.664875 -1.645779 12 1 0 -0.670127 -0.392849 2.346973 13 1 0 -0.318628 2.066781 2.340984 14 6 0 2.394367 -0.630101 -1.162200 15 1 0 2.870253 -1.576766 -0.926694 16 1 0 2.781992 -0.090196 -2.020807 17 6 0 0.835648 -2.117925 1.006154 18 1 0 0.318069 -2.554166 1.854462 19 1 0 1.415351 -2.795161 0.388526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2670244 1.1147365 0.9328354 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 722.0929756996 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= 8.03D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.001107 -0.000417 -0.019375 Ang= -2.22 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) = -858.160543373 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.000754822 -0.000028126 -0.000117946 2 8 -0.000468907 0.000298808 0.000169369 3 8 -0.000066867 -0.000215982 0.000055766 4 6 -0.000012728 -0.000002130 0.000049002 5 6 -0.000196343 0.000063528 0.000087249 6 6 0.000190568 0.000004661 -0.000145483 7 6 0.000251717 -0.000119521 -0.000146249 8 6 -0.000137905 -0.000108106 -0.000073206 9 6 -0.000269305 -0.000037651 0.000060976 10 1 0.000015393 0.000004778 0.000029091 11 1 -0.000015792 0.000065272 -0.000009369 12 1 0.000038568 0.000017935 -0.000070471 13 1 0.000028011 0.000010524 -0.000016743 14 6 -0.000052477 -0.000041435 0.000100490 15 1 -0.000019824 0.000037803 0.000089243 16 1 0.000021457 0.000006187 -0.000010400 17 6 -0.000057075 0.000060906 0.000018896 18 1 -0.000020944 -0.000011566 0.000025416 19 1 0.000017631 -0.000005883 -0.000095631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754822 RMS 0.000154251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001247487 RMS 0.000179337 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04360 0.00355 0.01066 0.01259 0.01665 Eigenvalues --- 0.01904 0.01971 0.02178 0.02567 0.02656 Eigenvalues --- 0.02785 0.03146 0.03415 0.03451 0.05987 Eigenvalues --- 0.08009 0.10583 0.10997 0.11283 0.11485 Eigenvalues --- 0.11522 0.11608 0.12282 0.12781 0.16862 Eigenvalues --- 0.17754 0.18561 0.19405 0.20411 0.23291 Eigenvalues --- 0.26562 0.29016 0.29400 0.31926 0.35172 Eigenvalues --- 0.35319 0.35474 0.36303 0.36524 0.37306 Eigenvalues --- 0.37729 0.37923 0.38449 0.40959 0.46552 Eigenvalues --- 0.48711 0.55239 0.60586 0.61778 0.77749 Eigenvalues --- 1.06289 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D9 D17 1 -0.71289 0.23842 -0.21574 -0.20958 0.20882 D38 D6 R2 D31 D18 1 0.20867 -0.20406 0.17298 -0.16772 0.16198 RFO step: Lambda0=1.578298154D-07 Lambda=-2.53098229D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00968882 RMS(Int)= 0.00003191 Iteration 2 RMS(Cart)= 0.00004416 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80716 0.00030 0.00000 0.00085 0.00085 2.80801 R2 2.98224 0.00036 0.00000 0.00161 0.00161 2.98385 R3 3.43227 0.00018 0.00000 -0.00563 -0.00563 3.42664 R4 2.70623 0.00004 0.00000 0.00095 0.00096 2.70719 R5 2.59639 -0.00013 0.00000 0.00003 0.00003 2.59642 R6 2.05031 -0.00001 0.00000 -0.00002 -0.00002 2.05030 R7 2.80531 -0.00018 0.00000 -0.00019 -0.00020 2.80512 R8 2.05108 -0.00002 0.00000 -0.00007 -0.00007 2.05101 R9 2.80851 -0.00025 0.00000 -0.00055 -0.00055 2.80796 R10 2.53796 -0.00006 0.00000 -0.00024 -0.00024 2.53772 R11 2.77035 -0.00015 0.00000 -0.00174 -0.00174 2.76861 R12 2.54777 0.00004 0.00000 0.00040 0.00040 2.54818 R13 2.68476 -0.00004 0.00000 0.00006 0.00006 2.68483 R14 2.05357 -0.00002 0.00000 -0.00009 -0.00009 2.05348 R15 2.05468 -0.00001 0.00000 -0.00001 -0.00001 2.05468 R16 2.05112 0.00006 0.00000 0.00016 0.00016 2.05128 R17 2.05186 0.00000 0.00000 0.00002 0.00002 2.05188 R18 2.05087 0.00000 0.00000 0.00001 0.00001 2.05088 R19 2.04943 0.00004 0.00000 0.00004 0.00004 2.04947 A1 1.99477 -0.00025 0.00000 -0.00043 -0.00043 1.99434 A2 2.07657 -0.00009 0.00000 0.00032 0.00032 2.07688 A3 2.02636 -0.00005 0.00000 0.00004 0.00004 2.02640 A4 2.10340 0.00008 0.00000 0.00017 0.00017 2.10357 A5 2.13005 -0.00003 0.00000 -0.00050 -0.00050 2.12954 A6 1.74813 0.00035 0.00000 0.00012 0.00013 1.74826 A7 1.80748 -0.00043 0.00000 0.00374 0.00374 1.81122 A8 1.71150 0.00007 0.00000 -0.00040 -0.00040 1.71110 A9 2.02937 0.00006 0.00000 -0.00244 -0.00244 2.02692 A10 2.06265 -0.00002 0.00000 0.00026 0.00026 2.06291 A11 2.01866 -0.00004 0.00000 0.00014 0.00014 2.01879 A12 1.98375 -0.00004 0.00000 0.00004 0.00002 1.98377 A13 2.09774 0.00020 0.00000 0.00131 0.00131 2.09905 A14 2.20119 -0.00016 0.00000 -0.00158 -0.00158 2.19961 A15 1.99489 0.00002 0.00000 0.00024 0.00023 1.99512 A16 2.16802 -0.00015 0.00000 -0.00210 -0.00210 2.16592 A17 2.11177 0.00014 0.00000 0.00146 0.00146 2.11323 A18 2.08273 0.00006 0.00000 0.00074 0.00073 2.08346 A19 2.03317 -0.00006 0.00000 0.00118 0.00117 2.03433 A20 2.07515 0.00001 0.00000 0.00120 0.00119 2.07634 A21 2.07583 -0.00007 0.00000 0.00030 0.00030 2.07612 A22 2.10915 0.00004 0.00000 -0.00040 -0.00040 2.10875 A23 2.08868 0.00001 0.00000 -0.00019 -0.00019 2.08849 A24 2.13053 -0.00008 0.00000 -0.00152 -0.00152 2.12901 A25 2.11643 0.00003 0.00000 0.00067 0.00067 2.11710 A26 2.03615 0.00005 0.00000 0.00085 0.00085 2.03700 A27 2.11234 0.00003 0.00000 0.00036 0.00036 2.11269 A28 2.13432 -0.00007 0.00000 -0.00112 -0.00112 2.13320 A29 2.03651 0.00004 0.00000 0.00075 0.00075 2.03727 D1 -1.55473 0.00125 0.00000 0.01406 0.01406 -1.54066 D2 -1.25530 0.00010 0.00000 -0.00624 -0.00624 -1.26154 D3 0.84586 0.00015 0.00000 -0.00753 -0.00753 0.83832 D4 2.92195 0.00000 0.00000 -0.00642 -0.00642 2.91553 D5 1.20618 -0.00022 0.00000 0.00247 0.00247 1.20865 D6 -0.72661 0.00006 0.00000 -0.00108 -0.00108 -0.72769 D7 3.03757 0.00006 0.00000 0.00216 0.00216 3.03973 D8 -1.70943 -0.00023 0.00000 0.00393 0.00393 -1.70549 D9 2.64098 0.00005 0.00000 0.00038 0.00038 2.64135 D10 0.12197 0.00006 0.00000 0.00361 0.00361 0.12558 D11 0.06618 -0.00015 0.00000 -0.00058 -0.00058 0.06560 D12 -2.92700 -0.00001 0.00000 0.00172 0.00172 -2.92529 D13 2.97802 -0.00013 0.00000 -0.00196 -0.00196 2.97606 D14 -0.01516 0.00001 0.00000 0.00033 0.00034 -0.01482 D15 -1.14153 -0.00008 0.00000 0.00550 0.00550 -1.13602 D16 2.03228 -0.00007 0.00000 0.01260 0.01260 2.04488 D17 0.75653 0.00010 0.00000 0.00688 0.00687 0.76340 D18 -2.35285 0.00011 0.00000 0.01397 0.01397 -2.33888 D19 -2.99188 0.00010 0.00000 0.00380 0.00379 -2.98808 D20 0.18193 0.00011 0.00000 0.01089 0.01089 0.19282 D21 -0.15141 -0.00013 0.00000 -0.00989 -0.00989 -0.16130 D22 2.85115 -0.00007 0.00000 -0.01300 -0.01300 2.83814 D23 2.95571 -0.00013 0.00000 -0.01741 -0.01741 2.93830 D24 -0.32491 -0.00007 0.00000 -0.02053 -0.02052 -0.34543 D25 3.05681 -0.00005 0.00000 -0.00617 -0.00617 3.05064 D26 -0.07126 -0.00002 0.00000 -0.00631 -0.00631 -0.07757 D27 -0.04826 -0.00004 0.00000 0.00183 0.00183 -0.04643 D28 3.10686 -0.00002 0.00000 0.00169 0.00169 3.10855 D29 -0.48648 0.00004 0.00000 0.00768 0.00768 -0.47880 D30 3.10755 -0.00001 0.00000 0.00018 0.00017 3.10772 D31 2.78920 0.00000 0.00000 0.01099 0.01100 2.80019 D32 0.10004 -0.00004 0.00000 0.00349 0.00349 0.10353 D33 -3.10330 -0.00006 0.00000 -0.00220 -0.00220 -3.10550 D34 0.03136 -0.00009 0.00000 -0.00366 -0.00366 0.02770 D35 -0.10959 0.00000 0.00000 -0.00563 -0.00563 -0.11522 D36 3.02506 -0.00003 0.00000 -0.00709 -0.00709 3.01797 D37 0.55673 0.00009 0.00000 -0.00220 -0.00220 0.55453 D38 -2.73150 -0.00005 0.00000 -0.00449 -0.00449 -2.73599 D39 -3.04816 0.00011 0.00000 0.00548 0.00548 -3.04268 D40 -0.05321 -0.00002 0.00000 0.00319 0.00319 -0.05002 Item Value Threshold Converged? Maximum Force 0.001247 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.035351 0.001800 NO RMS Displacement 0.009687 0.001200 NO Predicted change in Energy=-1.260780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.745951 0.225699 -0.370034 2 8 0 1.508730 1.627427 -0.802333 3 8 0 0.923890 -0.851396 -1.180760 4 6 0 -0.415817 -2.054154 0.555923 5 6 0 -0.740687 -1.295410 -0.614997 6 6 0 -1.396723 0.015837 -0.383259 7 6 0 -0.781707 0.804412 0.715757 8 6 0 0.209260 0.068361 1.504861 9 6 0 0.105828 -1.344669 1.610580 10 1 0 -0.380174 -3.137877 0.518023 11 1 0 -1.063813 -1.832717 -1.500925 12 1 0 0.705997 0.620472 2.298113 13 1 0 0.562901 -1.856013 2.454266 14 6 0 -2.472409 0.371329 -1.104313 15 1 0 -3.023462 1.284581 -0.902804 16 1 0 -2.840420 -0.252320 -1.913393 17 6 0 -0.968422 2.128108 0.892532 18 1 0 -0.467786 2.661909 1.693941 19 1 0 -1.613030 2.712720 0.245294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485933 0.000000 3 O 1.578984 2.574841 0.000000 4 C 3.275418 4.370673 2.501502 0.000000 5 C 2.925260 3.692960 1.813299 1.432581 0.000000 6 C 3.149700 3.348806 2.602565 2.475703 1.484404 7 C 2.811210 2.868459 3.040976 2.886316 2.486331 8 C 2.429281 3.072858 2.927321 2.407545 2.693710 9 C 3.013120 4.077209 2.950275 1.373966 2.381640 10 H 4.077094 5.293337 3.132801 1.084971 2.192804 11 H 3.662071 4.367906 2.239746 2.167847 1.085347 12 H 2.890737 3.357247 3.783706 3.383388 3.774879 13 H 3.702675 4.861521 3.788533 2.144960 3.381419 14 C 4.284266 4.185504 3.610505 3.587328 2.452817 15 H 4.914506 4.546251 4.496804 4.480496 3.456913 16 H 4.862638 4.866519 3.881453 3.901644 2.680065 17 C 3.546978 3.042948 4.093510 4.232020 3.747664 18 H 3.885324 3.347859 4.748050 4.851704 4.589776 19 H 4.224530 3.467099 4.601360 4.924723 4.191204 6 7 8 9 10 6 C 0.000000 7 C 1.485910 0.000000 8 C 2.479302 1.465084 0.000000 9 C 2.843243 2.491380 1.420749 0.000000 10 H 3.433889 3.967615 3.406060 2.155336 0.000000 11 H 2.185671 3.456546 3.777508 3.359720 2.499392 12 H 3.460747 2.179667 1.086656 2.166721 4.298101 13 H 3.923710 3.450832 2.174775 1.087288 2.506312 14 C 1.342905 2.521644 3.753789 4.118567 4.395901 15 H 2.127420 2.806379 4.210289 4.798177 5.344516 16 H 2.120726 3.502486 4.592151 4.721439 4.504557 17 C 2.504550 1.348437 2.450396 3.705372 5.311957 18 H 3.489896 2.122660 2.687124 4.048289 5.918443 19 H 2.777597 2.134028 3.449621 4.613120 5.985299 11 12 13 14 15 11 H 0.000000 12 H 4.856239 0.000000 13 H 4.276714 2.485525 0.000000 14 C 2.645612 4.662707 5.180506 0.000000 15 H 3.730351 4.959412 5.830544 1.085492 0.000000 16 H 2.413320 5.574551 5.764622 1.085809 1.848475 17 C 4.628809 2.655617 4.545017 3.055428 2.856214 18 H 5.546537 2.431102 4.695959 4.134670 3.895073 19 H 4.900196 3.737573 5.521554 2.835857 2.312364 16 17 18 19 16 H 0.000000 17 C 4.128442 0.000000 18 H 5.209124 1.085281 0.000000 19 H 3.867542 1.084531 1.847361 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 -1.762971 -0.055287 -0.309254 2 8 0 -1.673797 -1.497567 -0.655482 3 8 0 -0.871132 0.884995 -1.211299 4 6 0 0.634349 2.059222 0.404940 5 6 0 0.846185 1.201164 -0.722513 6 6 0 1.383209 -0.150114 -0.424003 7 6 0 0.734388 -0.805722 0.740960 8 6 0 -0.155334 0.070083 1.507664 9 6 0 0.084372 1.470427 1.517877 10 1 0 0.699749 3.136858 0.297306 11 1 0 1.188160 1.648550 -1.650347 12 1 0 -0.674596 -0.381082 2.348876 13 1 0 -0.293466 2.075027 2.338786 14 6 0 2.395414 -0.651780 -1.150067 15 1 0 2.864470 -1.599470 -0.904785 16 1 0 2.792803 -0.118146 -2.008145 17 6 0 0.801409 -2.127624 0.998578 18 1 0 0.280271 -2.559716 1.846839 19 1 0 1.365623 -2.810801 0.373167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682773 1.1172442 0.9330858 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 722.3105848218 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= 8.05D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000328 0.000722 0.004974 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) = -858.160554209 A.U. after 12 cycles NFock= 12 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 0.000168522 0.000063432 0.000028095 2 8 0.000047406 0.000056496 -0.000084946 3 8 -0.000136011 -0.000018265 -0.000035509 4 6 0.000096571 0.000042486 0.000090534 5 6 0.000136557 -0.000049313 0.000007024 6 6 -0.000027895 -0.000001599 0.000055014 7 6 0.000054866 -0.000075693 0.000051314 8 6 -0.000130062 0.000001372 -0.000095343 9 6 0.000011837 -0.000057470 -0.000103153 10 1 -0.000055433 -0.000004759 0.000021180 11 1 -0.000081128 -0.000002061 0.000012797 12 1 -0.000068477 -0.000005429 0.000035900 13 1 -0.000025478 0.000011762 0.000019879 14 6 0.000044265 0.000047638 -0.000034345 15 1 -0.000039308 -0.000018621 0.000022382 16 1 0.000012706 0.000010016 -0.000012236 17 6 -0.000008541 -0.000005696 0.000021735 18 1 0.000000300 0.000000007 -0.000002560 19 1 -0.000000694 0.000005698 0.000002238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168522 RMS 0.000057432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667984 RMS 0.000094998 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04496 0.00230 0.01130 0.01392 0.01660 Eigenvalues --- 0.01896 0.01986 0.02213 0.02565 0.02700 Eigenvalues --- 0.02783 0.03267 0.03423 0.03596 0.05963 Eigenvalues --- 0.08023 0.10585 0.10997 0.11285 0.11486 Eigenvalues --- 0.11525 0.11609 0.12281 0.12782 0.16853 Eigenvalues --- 0.17700 0.18554 0.19391 0.20269 0.23165 Eigenvalues --- 0.26608 0.28924 0.29441 0.31929 0.35171 Eigenvalues --- 0.35315 0.35475 0.36282 0.36520 0.37303 Eigenvalues --- 0.37724 0.37918 0.38406 0.40911 0.46553 Eigenvalues --- 0.48683 0.55226 0.60586 0.61777 0.77746 Eigenvalues --- 1.06650 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D9 D38 1 -0.70970 0.23794 -0.21437 -0.21417 0.21268 D17 D6 R2 D31 D18 1 0.20930 -0.20352 0.17397 -0.17046 0.16323 RFO step: Lambda0=5.354909606D-10 Lambda=-2.41772656D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260198 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80801 0.00007 0.00000 0.00008 0.00008 2.80808 R2 2.98385 0.00016 0.00000 0.00037 0.00037 2.98422 R3 3.42664 0.00013 0.00000 -0.00186 -0.00186 3.42478 R4 2.70719 0.00004 0.00000 0.00008 0.00008 2.70726 R5 2.59642 -0.00014 0.00000 -0.00017 -0.00017 2.59625 R6 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R7 2.80512 0.00003 0.00000 0.00029 0.00029 2.80541 R8 2.05101 0.00001 0.00000 0.00007 0.00007 2.05108 R9 2.80796 -0.00005 0.00000 -0.00017 -0.00017 2.80780 R10 2.53772 0.00001 0.00000 0.00002 0.00002 2.53774 R11 2.76861 -0.00013 0.00000 -0.00114 -0.00114 2.76746 R12 2.54818 0.00000 0.00000 0.00027 0.00027 2.54845 R13 2.68483 -0.00004 0.00000 -0.00040 -0.00040 2.68443 R14 2.05348 -0.00001 0.00000 -0.00001 -0.00001 2.05347 R15 2.05468 0.00000 0.00000 0.00000 0.00000 2.05468 R16 2.05128 0.00001 0.00000 0.00002 0.00002 2.05130 R17 2.05188 0.00000 0.00000 0.00001 0.00001 2.05190 R18 2.05088 0.00000 0.00000 0.00001 0.00001 2.05089 R19 2.04947 0.00000 0.00000 -0.00004 -0.00004 2.04943 A1 1.99434 -0.00003 0.00000 -0.00021 -0.00021 1.99413 A2 2.07688 0.00067 0.00000 0.00089 0.00089 2.07778 A3 2.02640 0.00003 0.00000 0.00006 0.00006 2.02646 A4 2.10357 -0.00002 0.00000 0.00007 0.00007 2.10364 A5 2.12954 0.00000 0.00000 0.00018 0.00018 2.12972 A6 1.74826 0.00011 0.00000 0.00043 0.00043 1.74869 A7 1.81122 0.00010 0.00000 0.00073 0.00073 1.81195 A8 1.71110 -0.00011 0.00000 0.00103 0.00103 1.71213 A9 2.02692 -0.00007 0.00000 -0.00039 -0.00039 2.02653 A10 2.06291 0.00000 0.00000 -0.00020 -0.00020 2.06271 A11 2.01879 0.00001 0.00000 -0.00074 -0.00074 2.01806 A12 1.98377 0.00001 0.00000 0.00013 0.00012 1.98390 A13 2.09905 0.00001 0.00000 0.00003 0.00003 2.09908 A14 2.19961 -0.00002 0.00000 -0.00018 -0.00017 2.19943 A15 1.99512 0.00000 0.00000 0.00012 0.00012 1.99524 A16 2.16592 0.00002 0.00000 -0.00024 -0.00024 2.16569 A17 2.11323 -0.00001 0.00000 -0.00005 -0.00005 2.11318 A18 2.08346 0.00004 0.00000 0.00107 0.00107 2.08453 A19 2.03433 -0.00004 0.00000 0.00012 0.00012 2.03445 A20 2.07634 -0.00002 0.00000 -0.00015 -0.00015 2.07619 A21 2.07612 0.00000 0.00000 0.00039 0.00039 2.07651 A22 2.10875 0.00002 0.00000 0.00019 0.00019 2.10894 A23 2.08849 0.00000 0.00000 -0.00032 -0.00032 2.08817 A24 2.12901 0.00002 0.00000 0.00001 0.00001 2.12902 A25 2.11710 -0.00001 0.00000 0.00001 0.00001 2.11711 A26 2.03700 -0.00001 0.00000 -0.00002 -0.00002 2.03697 A27 2.11269 0.00000 0.00000 -0.00008 -0.00008 2.11262 A28 2.13320 0.00001 0.00000 0.00004 0.00004 2.13324 A29 2.03727 0.00000 0.00000 0.00003 0.00003 2.03730 D1 -1.54066 -0.00023 0.00000 -0.00120 -0.00120 -1.54186 D2 -1.26154 -0.00008 0.00000 0.00017 0.00017 -1.26137 D3 0.83832 -0.00008 0.00000 0.00016 0.00016 0.83848 D4 2.91553 -0.00008 0.00000 -0.00004 -0.00004 2.91549 D5 1.20865 0.00015 0.00000 0.00134 0.00134 1.20999 D6 -0.72769 -0.00001 0.00000 0.00038 0.00038 -0.72731 D7 3.03973 0.00008 0.00000 0.00275 0.00275 3.04248 D8 -1.70549 0.00009 0.00000 -0.00013 -0.00013 -1.70563 D9 2.64135 -0.00007 0.00000 -0.00109 -0.00109 2.64026 D10 0.12558 0.00002 0.00000 0.00128 0.00128 0.12686 D11 0.06560 0.00005 0.00000 0.00091 0.00091 0.06651 D12 -2.92529 -0.00002 0.00000 -0.00110 -0.00110 -2.92638 D13 2.97606 0.00011 0.00000 0.00239 0.00239 2.97845 D14 -0.01482 0.00003 0.00000 0.00038 0.00038 -0.01444 D15 -1.13602 -0.00017 0.00000 0.00030 0.00030 -1.13572 D16 2.04488 -0.00014 0.00000 0.00073 0.00073 2.04561 D17 0.76340 0.00000 0.00000 0.00108 0.00108 0.76448 D18 -2.33888 0.00003 0.00000 0.00151 0.00151 -2.33737 D19 -2.98808 -0.00010 0.00000 -0.00104 -0.00104 -2.98912 D20 0.19282 -0.00007 0.00000 -0.00061 -0.00061 0.19221 D21 -0.16130 -0.00002 0.00000 -0.00334 -0.00334 -0.16464 D22 2.83814 0.00001 0.00000 -0.00465 -0.00465 2.83350 D23 2.93830 -0.00005 0.00000 -0.00379 -0.00379 2.93451 D24 -0.34543 -0.00002 0.00000 -0.00509 -0.00509 -0.35053 D25 3.05064 -0.00006 0.00000 -0.00234 -0.00234 3.04830 D26 -0.07757 -0.00003 0.00000 -0.00154 -0.00154 -0.07911 D27 -0.04643 -0.00002 0.00000 -0.00187 -0.00187 -0.04830 D28 3.10855 0.00000 0.00000 -0.00107 -0.00107 3.10749 D29 -0.47880 0.00001 0.00000 0.00430 0.00430 -0.47451 D30 3.10772 0.00005 0.00000 0.00190 0.00189 3.10962 D31 2.80019 -0.00003 0.00000 0.00558 0.00558 2.80577 D32 0.10353 0.00002 0.00000 0.00317 0.00317 0.10671 D33 -3.10550 -0.00002 0.00000 -0.00002 -0.00002 -3.10552 D34 0.02770 -0.00002 0.00000 -0.00020 -0.00020 0.02750 D35 -0.11522 0.00002 0.00000 -0.00140 -0.00140 -0.11662 D36 3.01797 0.00002 0.00000 -0.00158 -0.00158 3.01639 D37 0.55453 -0.00001 0.00000 -0.00302 -0.00302 0.55151 D38 -2.73599 0.00006 0.00000 -0.00100 -0.00100 -2.73699 D39 -3.04268 -0.00007 0.00000 -0.00048 -0.00049 -3.04317 D40 -0.05002 0.00001 0.00000 0.00154 0.00154 -0.04848 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.008755 0.001800 NO RMS Displacement 0.002602 0.001200 NO Predicted change in Energy=-1.208600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747082 0.226577 -0.370942 2 8 0 1.510754 1.628330 -0.803785 3 8 0 0.923903 -0.850171 -1.181375 4 6 0 -0.414583 -2.054250 0.554832 5 6 0 -0.739458 -1.294842 -0.615706 6 6 0 -1.396855 0.015676 -0.382704 7 6 0 -0.782253 0.804265 0.716414 8 6 0 0.206357 0.067989 1.507138 9 6 0 0.105349 -1.345180 1.610495 10 1 0 -0.378914 -3.137953 0.516413 11 1 0 -1.063729 -1.831787 -1.501483 12 1 0 0.701472 0.619565 2.301766 13 1 0 0.561491 -1.856620 2.454628 14 6 0 -2.473621 0.370323 -1.102578 15 1 0 -3.026794 1.281783 -0.898727 16 1 0 -2.840850 -0.252637 -1.912554 17 6 0 -0.966513 2.128763 0.890829 18 1 0 -0.466332 2.662637 1.692480 19 1 0 -1.608398 2.713830 0.241331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485973 0.000000 3 O 1.579180 2.574866 0.000000 4 C 3.275976 4.371974 2.501153 0.000000 5 C 2.925321 3.693747 1.812315 1.432622 0.000000 6 C 3.151024 3.351440 2.602592 2.475566 1.484560 7 C 2.813112 2.871928 3.041337 2.886590 2.486489 8 C 2.434372 3.078390 2.930187 2.407561 2.694131 9 C 3.015261 4.079911 2.951204 1.373875 2.381640 10 H 4.077661 5.294452 3.132693 1.084970 2.192885 11 H 3.662737 4.368885 2.239804 2.167790 1.085386 12 H 2.896741 3.364074 3.787067 3.383290 3.775299 13 H 3.705291 4.864487 3.790093 2.144995 3.381570 14 C 4.286057 4.188926 3.610954 3.586810 2.452986 15 H 4.917510 4.551753 4.498125 4.479465 3.457022 16 H 4.863674 4.868661 3.881370 3.901356 2.680271 17 C 3.545980 3.042861 4.091669 4.232626 3.747302 18 H 3.884752 3.348134 4.746748 4.852417 4.589549 19 H 4.221439 3.464056 4.597689 4.925248 4.190348 6 7 8 9 10 6 C 0.000000 7 C 1.485822 0.000000 8 C 2.478816 1.464479 0.000000 9 C 2.842779 2.491453 1.420539 0.000000 10 H 3.433656 3.967842 3.406192 2.155357 0.000000 11 H 2.185352 3.456453 3.778104 3.359753 2.499389 12 H 3.460352 2.179197 1.086651 2.166436 4.298101 13 H 3.923145 3.450703 2.174391 1.087289 2.506563 14 C 1.342915 2.521460 3.752907 4.117622 4.395103 15 H 2.127442 2.806184 4.208890 4.796609 5.343029 16 H 2.120744 3.502333 4.591575 4.720765 4.504005 17 C 2.504439 1.348579 2.449949 3.706088 5.312604 18 H 3.489794 2.122748 2.686831 4.049215 5.919259 19 H 2.777445 2.134164 3.449069 4.613795 5.985872 11 12 13 14 15 11 H 0.000000 12 H 4.856930 0.000000 13 H 4.277005 2.484845 0.000000 14 C 2.645035 4.661856 5.179276 0.000000 15 H 3.729780 4.957990 5.828410 1.085502 0.000000 16 H 2.412645 5.573982 5.763764 1.085816 1.848476 17 C 4.628019 2.655296 4.545717 3.055676 2.857384 18 H 5.546001 2.430872 4.696911 4.134762 3.895777 19 H 4.898642 3.737223 5.522329 2.836675 2.315672 16 17 18 19 16 H 0.000000 17 C 4.128336 0.000000 18 H 5.208975 1.085287 0.000000 19 H 3.867568 1.084512 1.847368 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 -1.764570 -0.047639 -0.307284 2 8 0 -1.683660 -1.490469 -0.653424 3 8 0 -0.868498 0.887505 -1.210816 4 6 0 0.643790 2.056779 0.402117 5 6 0 0.849863 1.196524 -0.724782 6 6 0 1.382366 -0.156475 -0.425193 7 6 0 0.732544 -0.808460 0.741132 8 6 0 -0.149468 0.072033 1.510213 9 6 0 0.094420 1.471462 1.517075 10 1 0 0.714106 3.133989 0.293327 11 1 0 1.193719 1.641352 -1.653196 12 1 0 -0.667931 -0.375787 2.353696 13 1 0 -0.278397 2.078290 2.338637 14 6 0 2.392320 -0.662503 -1.151381 15 1 0 2.859594 -1.610577 -0.904145 16 1 0 2.790114 -0.131854 -2.011130 17 6 0 0.791055 -2.131232 0.997093 18 1 0 0.269556 -2.560523 1.846561 19 1 0 1.348272 -2.817714 0.369066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682064 1.1163861 0.9325568 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 722.1784832498 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= 8.06D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000277 -0.000681 0.002330 Ang= 0.28 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) = -858.160554997 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000080662 -0.000034633 -0.000009371 2 8 -0.000057870 0.000040880 0.000011887 3 8 -0.000017801 0.000033423 -0.000037374 4 6 -0.000012146 -0.000008197 -0.000003006 5 6 -0.000013981 -0.000000203 0.000040287 6 6 -0.000005452 -0.000020754 0.000001964 7 6 0.000061878 -0.000016296 -0.000069257 8 6 -0.000013354 -0.000036927 0.000025773 9 6 -0.000014727 0.000015017 0.000053402 10 1 -0.000008287 -0.000000545 0.000000310 11 1 0.000012111 -0.000003580 -0.000000955 12 1 0.000001984 0.000001970 -0.000006487 13 1 0.000004156 -0.000004481 -0.000005822 14 6 0.000020996 0.000025077 -0.000009810 15 1 0.000007177 0.000015015 0.000001935 16 1 -0.000002688 -0.000004708 0.000003525 17 6 -0.000027431 0.000005811 0.000006360 18 1 0.000004506 0.000000638 -0.000001731 19 1 -0.000019731 -0.000007507 -0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080662 RMS 0.000025069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136991 RMS 0.000029397 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04591 0.00290 0.01185 0.01398 0.01620 Eigenvalues --- 0.01876 0.01969 0.02231 0.02561 0.02717 Eigenvalues --- 0.02819 0.03288 0.03427 0.03683 0.05913 Eigenvalues --- 0.08041 0.10588 0.10998 0.11288 0.11486 Eigenvalues --- 0.11525 0.11609 0.12288 0.12776 0.16851 Eigenvalues --- 0.17657 0.18582 0.19389 0.20151 0.23135 Eigenvalues --- 0.26684 0.28830 0.29500 0.31944 0.35171 Eigenvalues --- 0.35313 0.35475 0.36279 0.36517 0.37300 Eigenvalues --- 0.37725 0.37918 0.38402 0.40843 0.46570 Eigenvalues --- 0.48647 0.55210 0.60586 0.61775 0.77750 Eigenvalues --- 1.06669 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D38 D9 1 -0.70388 0.24220 -0.22412 0.21635 -0.21317 D6 D17 D31 R2 D18 1 -0.20390 0.20378 -0.18793 0.17343 0.15533 RFO step: Lambda0=1.298806341D-08 Lambda=-4.17362982D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107806 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80808 0.00004 0.00000 0.00005 0.00005 2.80813 R2 2.98422 0.00002 0.00000 0.00012 0.00012 2.98433 R3 3.42478 0.00002 0.00000 -0.00019 -0.00019 3.42459 R4 2.70726 0.00002 0.00000 0.00003 0.00003 2.70729 R5 2.59625 0.00002 0.00000 0.00003 0.00003 2.59628 R6 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R7 2.80541 -0.00003 0.00000 -0.00004 -0.00004 2.80537 R8 2.05108 0.00000 0.00000 -0.00001 -0.00001 2.05108 R9 2.80780 -0.00004 0.00000 0.00000 0.00000 2.80780 R10 2.53774 -0.00001 0.00000 -0.00001 -0.00001 2.53773 R11 2.76746 0.00001 0.00000 0.00011 0.00011 2.76758 R12 2.54845 0.00001 0.00000 -0.00003 -0.00003 2.54842 R13 2.68443 -0.00001 0.00000 0.00000 0.00000 2.68443 R14 2.05347 0.00000 0.00000 -0.00001 -0.00001 2.05347 R15 2.05468 0.00000 0.00000 0.00000 0.00000 2.05467 R16 2.05130 0.00001 0.00000 0.00001 0.00001 2.05131 R17 2.05190 0.00000 0.00000 0.00000 0.00000 2.05189 R18 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R19 2.04943 0.00001 0.00000 0.00001 0.00001 2.04944 A1 1.99413 -0.00005 0.00000 -0.00007 -0.00007 1.99407 A2 2.07778 -0.00001 0.00000 -0.00013 -0.00013 2.07765 A3 2.02646 0.00001 0.00000 0.00001 0.00001 2.02647 A4 2.10364 0.00000 0.00000 -0.00002 -0.00002 2.10362 A5 2.12972 -0.00001 0.00000 0.00001 0.00001 2.12973 A6 1.74869 0.00010 0.00000 0.00030 0.00030 1.74899 A7 1.81195 -0.00010 0.00000 -0.00036 -0.00036 1.81159 A8 1.71213 -0.00001 0.00000 -0.00014 -0.00014 1.71199 A9 2.02653 0.00000 0.00000 0.00014 0.00014 2.02667 A10 2.06271 -0.00001 0.00000 -0.00010 -0.00010 2.06261 A11 2.01806 0.00001 0.00000 0.00007 0.00007 2.01813 A12 1.98390 -0.00001 0.00000 -0.00007 -0.00007 1.98383 A13 2.09908 0.00005 0.00000 0.00009 0.00009 2.09917 A14 2.19943 -0.00004 0.00000 0.00001 0.00001 2.19944 A15 1.99524 0.00002 0.00000 0.00006 0.00006 1.99530 A16 2.16569 -0.00005 0.00000 0.00002 0.00002 2.16571 A17 2.11318 0.00003 0.00000 0.00000 0.00000 2.11319 A18 2.08453 0.00000 0.00000 -0.00012 -0.00012 2.08441 A19 2.03445 0.00000 0.00000 -0.00005 -0.00005 2.03440 A20 2.07619 0.00000 0.00000 0.00005 0.00005 2.07624 A21 2.07651 -0.00002 0.00000 -0.00011 -0.00011 2.07640 A22 2.10894 0.00001 0.00000 0.00001 0.00001 2.10895 A23 2.08817 0.00001 0.00000 0.00009 0.00009 2.08826 A24 2.12902 -0.00001 0.00000 0.00001 0.00001 2.12903 A25 2.11711 0.00000 0.00000 -0.00001 -0.00001 2.11710 A26 2.03697 0.00001 0.00000 0.00000 0.00000 2.03698 A27 2.11262 0.00001 0.00000 0.00002 0.00002 2.11264 A28 2.13324 -0.00001 0.00000 -0.00003 -0.00003 2.13321 A29 2.03730 0.00001 0.00000 0.00001 0.00001 2.03731 D1 -1.54186 0.00014 0.00000 0.00073 0.00073 -1.54113 D2 -1.26137 0.00002 0.00000 -0.00007 -0.00007 -1.26144 D3 0.83848 0.00003 0.00000 0.00007 0.00007 0.83855 D4 2.91549 0.00000 0.00000 -0.00001 -0.00001 2.91547 D5 1.20999 -0.00004 0.00000 -0.00026 -0.00026 1.20973 D6 -0.72731 0.00001 0.00000 -0.00008 -0.00008 -0.72739 D7 3.04248 0.00000 0.00000 -0.00028 -0.00028 3.04220 D8 -1.70563 -0.00004 0.00000 -0.00027 -0.00027 -1.70590 D9 2.64026 0.00001 0.00000 -0.00008 -0.00008 2.64018 D10 0.12686 0.00000 0.00000 -0.00029 -0.00029 0.12657 D11 0.06651 -0.00003 0.00000 0.00006 0.00006 0.06656 D12 -2.92638 -0.00001 0.00000 0.00017 0.00017 -2.92621 D13 2.97845 -0.00002 0.00000 0.00006 0.00006 2.97851 D14 -0.01444 0.00000 0.00000 0.00018 0.00018 -0.01427 D15 -1.13572 -0.00006 0.00000 -0.00068 -0.00068 -1.13640 D16 2.04561 -0.00007 0.00000 -0.00143 -0.00143 2.04418 D17 0.76448 0.00001 0.00000 -0.00047 -0.00047 0.76401 D18 -2.33737 0.00000 0.00000 -0.00123 -0.00123 -2.33860 D19 -2.98912 0.00001 0.00000 -0.00034 -0.00034 -2.98946 D20 0.19221 0.00000 0.00000 -0.00109 -0.00109 0.19112 D21 -0.16464 -0.00003 0.00000 0.00088 0.00088 -0.16376 D22 2.83350 0.00000 0.00000 0.00153 0.00153 2.83503 D23 2.93451 -0.00001 0.00000 0.00169 0.00169 2.93620 D24 -0.35053 0.00001 0.00000 0.00234 0.00234 -0.34819 D25 3.04830 0.00001 0.00000 0.00094 0.00094 3.04923 D26 -0.07911 0.00001 0.00000 0.00089 0.00089 -0.07822 D27 -0.04830 0.00000 0.00000 0.00008 0.00008 -0.04821 D28 3.10749 0.00000 0.00000 0.00003 0.00003 3.10752 D29 -0.47451 0.00001 0.00000 -0.00086 -0.00086 -0.47537 D30 3.10962 0.00000 0.00000 -0.00059 -0.00059 3.10903 D31 2.80577 -0.00001 0.00000 -0.00149 -0.00149 2.80428 D32 0.10671 -0.00002 0.00000 -0.00122 -0.00122 0.10548 D33 -3.10552 -0.00001 0.00000 0.00002 0.00002 -3.10551 D34 0.02750 0.00000 0.00000 0.00008 0.00008 0.02757 D35 -0.11662 0.00002 0.00000 0.00072 0.00072 -0.11591 D36 3.01639 0.00003 0.00000 0.00077 0.00077 3.01717 D37 0.55151 0.00000 0.00000 0.00034 0.00034 0.55185 D38 -2.73699 -0.00001 0.00000 0.00022 0.00022 -2.73676 D39 -3.04317 0.00001 0.00000 0.00004 0.00004 -3.04313 D40 -0.04848 -0.00001 0.00000 -0.00008 -0.00008 -0.04856 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003357 0.001800 NO RMS Displacement 0.001078 0.001200 YES Predicted change in Energy=-2.021862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.746595 0.226602 -0.371710 2 8 0 1.509114 1.628272 -0.804277 3 8 0 0.923338 -0.850529 -1.181672 4 6 0 -0.414729 -2.054326 0.555389 5 6 0 -0.739685 -1.295146 -0.615292 6 6 0 -1.396693 0.015615 -0.382703 7 6 0 -0.782034 0.804128 0.716436 8 6 0 0.207024 0.067987 1.506836 9 6 0 0.105720 -1.345122 1.610730 10 1 0 -0.379427 -3.138051 0.517254 11 1 0 -1.064099 -1.832354 -1.500854 12 1 0 0.702533 0.619776 2.301067 13 1 0 0.562068 -1.856460 2.454811 14 6 0 -2.472637 0.370960 -1.103448 15 1 0 -3.025018 1.283095 -0.900456 16 1 0 -2.839950 -0.252055 -1.913341 17 6 0 -0.967170 2.128386 0.891630 18 1 0 -0.466905 2.662246 1.693237 19 1 0 -1.609939 2.713273 0.242834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485997 0.000000 3 O 1.579242 2.574882 0.000000 4 C 3.276198 4.371658 2.501386 0.000000 5 C 2.925174 3.693127 1.812213 1.432636 0.000000 6 C 3.150380 3.349940 2.602134 2.475667 1.484538 7 C 2.812750 2.870739 3.041217 2.886453 2.486412 8 C 2.434004 3.077527 2.929993 2.407497 2.694034 9 C 3.015436 4.079564 2.951378 1.373893 2.381676 10 H 4.078127 5.294418 3.133098 1.084970 2.192886 11 H 3.662549 4.368361 2.239590 2.167738 1.085383 12 H 2.896272 3.363153 3.786823 3.383266 3.775192 13 H 3.705600 4.864350 3.790306 2.145014 3.381593 14 C 4.284647 4.186249 3.609820 3.587303 2.453024 15 H 4.915693 4.548269 4.496771 4.480120 3.457078 16 H 4.862318 4.866211 3.880186 3.901859 2.680314 17 C 3.546453 3.042729 4.092254 4.232414 3.747417 18 H 3.885350 3.348332 4.747364 4.852161 4.589626 19 H 4.222264 3.464414 4.598630 4.925060 4.190602 6 7 8 9 10 6 C 0.000000 7 C 1.485821 0.000000 8 C 2.478913 1.464539 0.000000 9 C 2.842996 2.491415 1.420539 0.000000 10 H 3.433710 3.967688 3.406153 2.155377 0.000000 11 H 2.185376 3.456439 3.777995 3.359736 2.499277 12 H 3.460402 2.179216 1.086648 2.166466 4.298127 13 H 3.923378 3.450694 2.174444 1.087287 2.506594 14 C 1.342907 2.521458 3.753126 4.118206 4.395607 15 H 2.127443 2.806193 4.209232 4.797405 5.343743 16 H 2.120729 3.502323 4.591741 4.721318 4.504547 17 C 2.504439 1.348565 2.449990 3.705867 5.312340 18 H 3.489797 2.122745 2.686839 4.048914 5.918955 19 H 2.777432 2.134141 3.449144 4.613588 5.985604 11 12 13 14 15 11 H 0.000000 12 H 4.856803 0.000000 13 H 4.276948 2.484978 0.000000 14 C 2.645090 4.662010 5.179965 0.000000 15 H 3.729839 4.958263 5.829391 1.085505 0.000000 16 H 2.412703 5.574093 5.764425 1.085814 1.848478 17 C 4.628265 2.655244 4.545448 3.055375 2.856716 18 H 5.546195 2.430787 4.696539 4.134537 3.895284 19 H 4.899093 3.737189 5.522039 2.836045 2.314080 16 17 18 19 16 H 0.000000 17 C 4.128156 0.000000 18 H 5.208828 1.085285 0.000000 19 H 3.867194 1.084519 1.847376 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 -1.764284 -0.050025 -0.307610 2 8 0 -1.680513 -1.492886 -0.653041 3 8 0 -0.869360 0.886306 -1.211160 4 6 0 0.641350 2.057775 0.402019 5 6 0 0.848385 1.197600 -0.724783 6 6 0 1.382154 -0.154878 -0.425208 7 6 0 0.733262 -0.807177 0.741459 8 6 0 -0.150166 0.072394 1.510083 9 6 0 0.092331 1.472065 1.516965 10 1 0 0.710716 3.135035 0.293126 11 1 0 1.191727 1.642792 -1.653209 12 1 0 -0.668376 -0.375968 2.353430 13 1 0 -0.281308 2.078633 2.338344 14 6 0 2.391688 -0.660590 -1.152185 15 1 0 2.859268 -1.608658 -0.905492 16 1 0 2.788792 -0.129697 -2.012100 17 6 0 0.794343 -2.129590 0.998592 18 1 0 0.273418 -2.559208 1.848246 19 1 0 1.353216 -2.815471 0.371369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2678860 1.1167090 0.9328714 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 722.2055702158 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= 8.06D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000159 0.000001 -0.000635 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) = -858.160555313 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000039108 -0.000015384 -0.000006827 2 8 -0.000009783 0.000022164 -0.000007190 3 8 -0.000012472 0.000021602 -0.000008678 4 6 0.000007135 -0.000000952 0.000009919 5 6 0.000000766 -0.000010333 0.000022058 6 6 -0.000002743 -0.000004969 -0.000008161 7 6 0.000021467 -0.000008353 -0.000018154 8 6 -0.000008373 -0.000008592 0.000001432 9 6 -0.000009427 -0.000002851 0.000007006 10 1 -0.000006354 -0.000000485 0.000000928 11 1 -0.000001111 0.000001228 -0.000001480 12 1 -0.000007232 -0.000000316 0.000003060 13 1 -0.000000746 -0.000001512 -0.000000874 14 6 0.000009219 0.000010613 -0.000001234 15 1 -0.000000360 0.000003500 0.000001147 16 1 0.000000044 -0.000000893 0.000000191 17 6 -0.000012864 -0.000002865 0.000006486 18 1 0.000001391 0.000000375 -0.000000629 19 1 -0.000007666 -0.000001976 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039108 RMS 0.000010045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090482 RMS 0.000014321 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04689 0.00199 0.01214 0.01350 0.01649 Eigenvalues --- 0.01849 0.01954 0.02295 0.02555 0.02720 Eigenvalues --- 0.02798 0.03289 0.03424 0.03706 0.05782 Eigenvalues --- 0.08056 0.10585 0.10998 0.11277 0.11487 Eigenvalues --- 0.11530 0.11609 0.12277 0.12765 0.16830 Eigenvalues --- 0.17494 0.18561 0.19392 0.19695 0.23091 Eigenvalues --- 0.26712 0.28791 0.29536 0.31821 0.35170 Eigenvalues --- 0.35308 0.35475 0.36165 0.36514 0.37292 Eigenvalues --- 0.37711 0.37902 0.38320 0.40674 0.46561 Eigenvalues --- 0.48618 0.55205 0.60582 0.61771 0.77729 Eigenvalues --- 1.06758 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D38 D9 1 -0.69448 0.24841 -0.22467 0.21973 -0.21150 D17 D6 D31 R2 D18 1 0.21111 -0.20572 -0.18496 0.17118 0.17089 RFO step: Lambda0=4.080300389D-09 Lambda=-1.22890569D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123048 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80813 0.00002 0.00000 0.00000 0.00000 2.80813 R2 2.98433 0.00001 0.00000 -0.00004 -0.00004 2.98429 R3 3.42459 0.00003 0.00000 0.00025 0.00025 3.42484 R4 2.70729 0.00001 0.00000 -0.00003 -0.00003 2.70726 R5 2.59628 -0.00001 0.00000 -0.00003 -0.00003 2.59625 R6 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R7 2.80537 -0.00001 0.00000 -0.00002 -0.00002 2.80535 R8 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R9 2.80780 -0.00001 0.00000 0.00003 0.00003 2.80783 R10 2.53773 0.00000 0.00000 0.00000 0.00000 2.53773 R11 2.76758 0.00000 0.00000 0.00015 0.00015 2.76773 R12 2.54842 0.00000 0.00000 -0.00006 -0.00006 2.54836 R13 2.68443 0.00000 0.00000 0.00001 0.00001 2.68444 R14 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 R15 2.05467 0.00000 0.00000 0.00000 0.00000 2.05468 R16 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R17 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R18 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R19 2.04944 0.00000 0.00000 0.00001 0.00001 2.04946 A1 1.99407 -0.00001 0.00000 0.00003 0.00003 1.99410 A2 2.07765 0.00009 0.00000 0.00005 0.00005 2.07770 A3 2.02647 0.00001 0.00000 -0.00002 -0.00002 2.02645 A4 2.10362 0.00000 0.00000 0.00000 0.00000 2.10363 A5 2.12973 0.00000 0.00000 0.00005 0.00005 2.12978 A6 1.74899 0.00004 0.00000 0.00009 0.00009 1.74907 A7 1.81159 -0.00001 0.00000 -0.00039 -0.00039 1.81120 A8 1.71199 -0.00002 0.00000 0.00007 0.00007 1.71206 A9 2.02667 -0.00001 0.00000 0.00023 0.00023 2.02690 A10 2.06261 0.00000 0.00000 -0.00002 -0.00002 2.06259 A11 2.01813 0.00000 0.00000 -0.00007 -0.00007 2.01805 A12 1.98383 0.00000 0.00000 -0.00003 -0.00003 1.98380 A13 2.09917 0.00002 0.00000 -0.00001 -0.00001 2.09917 A14 2.19944 -0.00002 0.00000 0.00005 0.00005 2.19949 A15 1.99530 0.00001 0.00000 0.00001 0.00001 1.99530 A16 2.16571 -0.00001 0.00000 0.00018 0.00018 2.16589 A17 2.11319 0.00001 0.00000 -0.00007 -0.00007 2.11312 A18 2.08441 0.00000 0.00000 -0.00019 -0.00019 2.08422 A19 2.03440 0.00000 0.00000 -0.00013 -0.00013 2.03427 A20 2.07624 0.00000 0.00000 -0.00006 -0.00006 2.07618 A21 2.07640 -0.00001 0.00000 -0.00007 -0.00007 2.07633 A22 2.10895 0.00000 0.00000 0.00003 0.00003 2.10898 A23 2.08826 0.00000 0.00000 0.00004 0.00004 2.08830 A24 2.12903 0.00000 0.00000 0.00008 0.00008 2.12912 A25 2.11710 0.00000 0.00000 -0.00004 -0.00004 2.11706 A26 2.03698 0.00000 0.00000 -0.00005 -0.00005 2.03693 A27 2.11264 0.00000 0.00000 -0.00001 -0.00001 2.11262 A28 2.13321 0.00000 0.00000 0.00006 0.00006 2.13327 A29 2.03731 0.00000 0.00000 -0.00005 -0.00005 2.03726 D1 -1.54113 0.00001 0.00000 -0.00014 -0.00014 -1.54127 D2 -1.26144 0.00000 0.00000 0.00007 0.00007 -1.26137 D3 0.83855 0.00000 0.00000 0.00022 0.00022 0.83877 D4 2.91547 -0.00001 0.00000 0.00005 0.00005 2.91552 D5 1.20973 0.00001 0.00000 -0.00028 -0.00028 1.20945 D6 -0.72739 0.00000 0.00000 0.00004 0.00004 -0.72734 D7 3.04220 0.00001 0.00000 -0.00015 -0.00015 3.04204 D8 -1.70590 0.00000 0.00000 -0.00047 -0.00047 -1.70637 D9 2.64018 -0.00001 0.00000 -0.00015 -0.00015 2.64002 D10 0.12657 0.00000 0.00000 -0.00035 -0.00035 0.12623 D11 0.06656 0.00000 0.00000 -0.00003 -0.00003 0.06653 D12 -2.92621 -0.00001 0.00000 -0.00005 -0.00005 -2.92626 D13 2.97851 0.00000 0.00000 0.00016 0.00016 2.97867 D14 -0.01427 0.00000 0.00000 0.00014 0.00014 -0.01412 D15 -1.13640 -0.00004 0.00000 -0.00073 -0.00073 -1.13713 D16 2.04418 -0.00004 0.00000 -0.00124 -0.00124 2.04294 D17 0.76401 0.00000 0.00000 -0.00076 -0.00076 0.76325 D18 -2.33860 0.00001 0.00000 -0.00127 -0.00127 -2.33987 D19 -2.98946 -0.00001 0.00000 -0.00056 -0.00056 -2.99002 D20 0.19112 0.00000 0.00000 -0.00107 -0.00107 0.19005 D21 -0.16376 -0.00001 0.00000 0.00131 0.00131 -0.16245 D22 2.83503 0.00001 0.00000 0.00221 0.00221 2.83724 D23 2.93620 -0.00001 0.00000 0.00185 0.00185 2.93806 D24 -0.34819 0.00000 0.00000 0.00275 0.00275 -0.34543 D25 3.04923 0.00000 0.00000 0.00059 0.00059 3.04982 D26 -0.07822 0.00000 0.00000 0.00061 0.00061 -0.07761 D27 -0.04821 0.00000 0.00000 0.00002 0.00002 -0.04820 D28 3.10752 0.00000 0.00000 0.00004 0.00004 3.10756 D29 -0.47537 0.00000 0.00000 -0.00124 -0.00124 -0.47661 D30 3.10903 0.00001 0.00000 -0.00033 -0.00033 3.10869 D31 2.80428 -0.00001 0.00000 -0.00213 -0.00213 2.80214 D32 0.10548 0.00000 0.00000 -0.00122 -0.00122 0.10426 D33 -3.10551 0.00000 0.00000 -0.00006 -0.00006 -3.10556 D34 0.02757 0.00000 0.00000 -0.00011 -0.00011 0.02746 D35 -0.11591 0.00001 0.00000 0.00090 0.00090 -0.11500 D36 3.01717 0.00001 0.00000 0.00085 0.00085 3.01802 D37 0.55185 0.00000 0.00000 0.00057 0.00057 0.55242 D38 -2.73676 0.00000 0.00000 0.00059 0.00059 -2.73618 D39 -3.04313 -0.00001 0.00000 -0.00038 -0.00038 -3.04352 D40 -0.04856 0.00000 0.00000 -0.00037 -0.00037 -0.04893 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004222 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-5.940450D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.746550 0.226251 -0.372553 2 8 0 1.509188 1.627833 -0.805470 3 8 0 0.922925 -0.851005 -1.181934 4 6 0 -0.414870 -2.054309 0.555948 5 6 0 -0.740053 -1.295454 -0.614861 6 6 0 -1.396541 0.015652 -0.382815 7 6 0 -0.781891 0.804114 0.716388 8 6 0 0.207856 0.068167 1.506253 9 6 0 0.106189 -1.344873 1.610811 10 1 0 -0.380078 -3.138064 0.518229 11 1 0 -1.064829 -1.832907 -1.500143 12 1 0 0.703518 0.620148 2.300257 13 1 0 0.562683 -1.856007 2.454937 14 6 0 -2.471707 0.371562 -1.104441 15 1 0 -3.023505 1.284242 -0.902320 16 1 0 -2.838994 -0.251565 -1.914258 17 6 0 -0.968276 2.127997 0.892853 18 1 0 -0.467930 2.661688 1.694521 19 1 0 -1.612128 2.712826 0.245068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485998 0.000000 3 O 1.579220 2.574891 0.000000 4 C 3.276401 4.371913 2.501573 0.000000 5 C 2.925319 3.693375 1.812347 1.432619 0.000000 6 C 3.150155 3.349781 2.601847 2.475821 1.484527 7 C 2.812958 2.871169 3.041290 2.886352 2.486395 8 C 2.433615 3.077351 2.929599 2.407441 2.693904 9 C 3.015451 4.079681 2.951336 1.373877 2.381634 10 H 4.078560 5.294835 3.133530 1.084969 2.192872 11 H 3.662710 4.368622 2.239767 2.167712 1.085385 12 H 2.896029 3.363046 3.786566 3.383212 3.775095 13 H 3.705676 4.864490 3.790333 2.145016 3.381567 14 C 4.283744 4.185107 3.608906 3.587801 2.453009 15 H 4.914613 4.546729 4.495751 4.480786 3.457111 16 H 4.861314 4.865001 3.879132 3.902330 2.680241 17 C 3.547980 3.045044 4.093389 4.232192 3.747706 18 H 3.886909 3.350792 4.748419 4.851782 4.589800 19 H 4.224361 3.467485 4.600404 4.925002 4.191217 6 7 8 9 10 6 C 0.000000 7 C 1.485838 0.000000 8 C 2.478997 1.464618 0.000000 9 C 2.843197 2.491349 1.420546 0.000000 10 H 3.433803 3.967554 3.406138 2.155394 0.000000 11 H 2.185321 3.456436 3.777861 3.359687 2.499229 12 H 3.460425 2.179203 1.086649 2.166436 4.298134 13 H 3.923583 3.450605 2.174476 1.087287 2.506652 14 C 1.342906 2.521507 3.753376 4.118772 4.396072 15 H 2.127491 2.806345 4.209722 4.798234 5.344386 16 H 2.120705 3.502346 4.591886 4.721814 4.505013 17 C 2.504545 1.348535 2.449989 3.705505 5.312035 18 H 3.489864 2.122710 2.686723 4.048351 5.918488 19 H 2.777673 2.134155 3.449225 4.613327 5.985439 11 12 13 14 15 11 H 0.000000 12 H 4.856704 0.000000 13 H 4.276913 2.484975 0.000000 14 C 2.644914 4.662169 5.180614 0.000000 15 H 3.729668 4.958651 5.830358 1.085504 0.000000 16 H 2.412425 5.574174 5.765024 1.085812 1.848449 17 C 4.628663 2.655050 4.544912 3.055250 2.856315 18 H 5.546490 2.430451 4.695738 4.134488 3.895113 19 H 4.899897 3.737020 5.521554 2.835767 2.312864 16 17 18 19 16 H 0.000000 17 C 4.128168 0.000000 18 H 5.208864 1.085285 0.000000 19 H 3.867235 1.084525 1.847354 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 -1.764281 -0.052959 -0.307371 2 8 0 -1.678277 -1.495638 -0.653015 3 8 0 -0.871042 0.884947 -1.210915 4 6 0 0.638117 2.058851 0.402235 5 6 0 0.846358 1.199191 -0.724715 6 6 0 1.382071 -0.152639 -0.425736 7 6 0 0.734909 -0.805871 0.741391 8 6 0 -0.150405 0.072089 1.509837 9 6 0 0.090024 1.472122 1.517080 10 1 0 0.706069 3.136224 0.293571 11 1 0 1.188860 1.645092 -1.653114 12 1 0 -0.667595 -0.377262 2.353285 13 1 0 -0.284439 2.077952 2.338629 14 6 0 2.391272 -0.657215 -1.153962 15 1 0 2.859969 -1.604971 -0.908194 16 1 0 2.787013 -0.125618 -2.014068 17 6 0 0.799754 -2.127813 0.999864 18 1 0 0.279937 -2.558055 1.849879 19 1 0 1.360640 -2.812779 0.373426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2676217 1.1166199 0.9329624 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 722.1930666148 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= 8.05D-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_TS_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000166 -0.000852 Ang= 0.10 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) = -858.160555432 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 0.000010280 -0.000003376 -0.000000548 2 8 -0.000011753 0.000005682 0.000004170 3 8 0.000004330 0.000004394 -0.000009675 4 6 -0.000006651 -0.000001767 -0.000006929 5 6 -0.000012248 -0.000004016 0.000012202 6 6 0.000007799 0.000002792 -0.000001987 7 6 0.000006381 -0.000003070 -0.000009621 8 6 -0.000005662 -0.000008633 0.000009506 9 6 0.000006853 0.000006011 0.000007167 10 1 -0.000001062 -0.000000232 -0.000000190 11 1 0.000008070 0.000002159 -0.000004021 12 1 -0.000003122 -0.000001096 0.000001775 13 1 0.000000400 -0.000000677 -0.000000829 14 6 -0.000004843 -0.000002551 0.000003874 15 1 0.000000643 0.000000397 0.000000145 16 1 0.000000939 0.000000052 -0.000001041 17 6 0.000003967 0.000006021 -0.000005954 18 1 -0.000000315 -0.000000233 0.000000261 19 1 -0.000004007 -0.000001857 0.000001695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012248 RMS 0.000005387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028637 RMS 0.000006011 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04776 0.00350 0.01206 0.01316 0.01770 Eigenvalues --- 0.01841 0.01954 0.02388 0.02556 0.02721 Eigenvalues --- 0.02790 0.03287 0.03417 0.03700 0.05670 Eigenvalues --- 0.08047 0.10589 0.10998 0.11269 0.11486 Eigenvalues --- 0.11533 0.11610 0.12275 0.12761 0.16845 Eigenvalues --- 0.17493 0.18616 0.19397 0.19637 0.23178 Eigenvalues --- 0.26738 0.28784 0.29571 0.31739 0.35169 Eigenvalues --- 0.35311 0.35475 0.36165 0.36515 0.37292 Eigenvalues --- 0.37718 0.37905 0.38347 0.40612 0.46582 Eigenvalues --- 0.48600 0.55195 0.60581 0.61771 0.77736 Eigenvalues --- 1.06471 Eigenvectors required to have negative eigenvalues: R3 D37 D29 D38 D17 1 -0.68822 0.25639 -0.22778 0.21738 0.21731 D6 D9 D18 D31 R2 1 -0.20739 -0.20123 0.18008 -0.17829 0.17030 RFO step: Lambda0=2.595096759D-09 Lambda=-3.41145051D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049651 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80813 0.00001 0.00000 0.00003 0.00003 2.80816 R2 2.98429 0.00000 0.00000 0.00010 0.00010 2.98439 R3 3.42484 0.00001 0.00000 -0.00047 -0.00047 3.42437 R4 2.70726 0.00000 0.00000 0.00005 0.00005 2.70731 R5 2.59625 0.00001 0.00000 0.00001 0.00001 2.59626 R6 2.05030 0.00000 0.00000 0.00000 0.00000 2.05029 R7 2.80535 0.00000 0.00000 0.00002 0.00002 2.80537 R8 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R9 2.80783 0.00000 0.00000 -0.00003 -0.00003 2.80780 R10 2.53773 0.00000 0.00000 -0.00001 -0.00001 2.53772 R11 2.76773 0.00000 0.00000 -0.00009 -0.00009 2.76763 R12 2.54836 0.00000 0.00000 0.00004 0.00004 2.54840 R13 2.68444 0.00000 0.00000 -0.00002 -0.00002 2.68442 R14 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 R15 2.05468 0.00000 0.00000 0.00000 0.00000 2.05467 R16 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R17 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R18 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R19 2.04946 0.00000 0.00000 0.00000 0.00000 2.04945 A1 1.99410 -0.00001 0.00000 -0.00007 -0.00007 1.99403 A2 2.07770 -0.00002 0.00000 0.00003 0.00003 2.07773 A3 2.02645 0.00000 0.00000 0.00001 0.00001 2.02646 A4 2.10363 0.00000 0.00000 0.00001 0.00001 2.10363 A5 2.12978 0.00000 0.00000 0.00000 0.00000 2.12979 A6 1.74907 0.00002 0.00000 0.00016 0.00016 1.74924 A7 1.81120 -0.00002 0.00000 0.00012 0.00012 1.81132 A8 1.71206 0.00000 0.00000 -0.00004 -0.00004 1.71202 A9 2.02690 0.00000 0.00000 -0.00011 -0.00011 2.02678 A10 2.06259 0.00000 0.00000 -0.00004 -0.00004 2.06255 A11 2.01805 0.00000 0.00000 0.00001 0.00001 2.01806 A12 1.98380 0.00000 0.00000 -0.00003 -0.00003 1.98377 A13 2.09917 0.00000 0.00000 0.00006 0.00006 2.09923 A14 2.19949 0.00000 0.00000 -0.00004 -0.00004 2.19946 A15 1.99530 0.00000 0.00000 0.00003 0.00003 1.99533 A16 2.16589 -0.00001 0.00000 -0.00011 -0.00011 2.16578 A17 2.11312 0.00000 0.00000 0.00004 0.00004 2.11316 A18 2.08422 0.00000 0.00000 0.00011 0.00011 2.08433 A19 2.03427 0.00000 0.00000 0.00005 0.00005 2.03432 A20 2.07618 0.00000 0.00000 0.00002 0.00002 2.07621 A21 2.07633 0.00000 0.00000 0.00002 0.00002 2.07635 A22 2.10898 0.00000 0.00000 0.00000 0.00000 2.10898 A23 2.08830 0.00000 0.00000 0.00000 0.00000 2.08829 A24 2.12912 0.00000 0.00000 -0.00005 -0.00005 2.12907 A25 2.11706 0.00000 0.00000 0.00002 0.00002 2.11708 A26 2.03693 0.00000 0.00000 0.00003 0.00003 2.03696 A27 2.11262 0.00000 0.00000 0.00001 0.00001 2.11264 A28 2.13327 0.00000 0.00000 -0.00005 -0.00005 2.13323 A29 2.03726 0.00000 0.00000 0.00003 0.00003 2.03729 D1 -1.54127 0.00003 0.00000 0.00020 0.00020 -1.54107 D2 -1.26137 0.00000 0.00000 0.00002 0.00002 -1.26135 D3 0.83877 0.00000 0.00000 0.00000 0.00000 0.83877 D4 2.91552 0.00000 0.00000 0.00003 0.00003 2.91555 D5 1.20945 -0.00001 0.00000 0.00011 0.00011 1.20956 D6 -0.72734 0.00000 0.00000 -0.00008 -0.00008 -0.72742 D7 3.04204 0.00000 0.00000 0.00015 0.00015 3.04220 D8 -1.70637 -0.00001 0.00000 0.00002 0.00002 -1.70635 D9 2.64002 0.00000 0.00000 -0.00017 -0.00017 2.63985 D10 0.12623 0.00000 0.00000 0.00005 0.00005 0.12628 D11 0.06653 0.00000 0.00000 0.00008 0.00008 0.06661 D12 -2.92626 0.00000 0.00000 -0.00004 -0.00004 -2.92630 D13 2.97867 0.00000 0.00000 0.00018 0.00018 2.97885 D14 -0.01412 0.00000 0.00000 0.00006 0.00006 -0.01406 D15 -1.13713 -0.00001 0.00000 0.00019 0.00019 -1.13694 D16 2.04294 -0.00001 0.00000 0.00027 0.00027 2.04320 D17 0.76325 0.00000 0.00000 0.00040 0.00040 0.76365 D18 -2.33987 0.00000 0.00000 0.00048 0.00048 -2.33939 D19 -2.99002 0.00001 0.00000 0.00016 0.00016 -2.98985 D20 0.19005 0.00001 0.00000 0.00024 0.00024 0.19029 D21 -0.16245 -0.00001 0.00000 -0.00067 -0.00067 -0.16312 D22 2.83724 0.00000 0.00000 -0.00093 -0.00093 2.83632 D23 2.93806 -0.00001 0.00000 -0.00075 -0.00075 2.93730 D24 -0.34543 0.00000 0.00000 -0.00101 -0.00101 -0.34644 D25 3.04982 0.00000 0.00000 -0.00013 -0.00013 3.04969 D26 -0.07761 0.00000 0.00000 -0.00015 -0.00015 -0.07776 D27 -0.04820 0.00000 0.00000 -0.00004 -0.00004 -0.04824 D28 3.10756 0.00000 0.00000 -0.00006 -0.00006 3.10750 D29 -0.47661 0.00001 0.00000 0.00064 0.00064 -0.47597 D30 3.10869 0.00000 0.00000 0.00021 0.00021 3.10890 D31 2.80214 0.00000 0.00000 0.00091 0.00091 2.80305 D32 0.10426 0.00000 0.00000 0.00047 0.00047 0.10473 D33 -3.10556 0.00000 0.00000 0.00004 0.00004 -3.10553 D34 0.02746 0.00000 0.00000 0.00010 0.00010 0.02756 D35 -0.11500 0.00000 0.00000 -0.00024 -0.00024 -0.11524 D36 3.01802 0.00000 0.00000 -0.00018 -0.00018 3.01784 D37 0.55242 0.00000 0.00000 -0.00034 -0.00034 0.55207 D38 -2.73618 0.00000 0.00000 -0.00023 -0.00023 -2.73641 D39 -3.04352 0.00000 0.00000 0.00011 0.00011 -3.04340 D40 -0.04893 0.00000 0.00000 0.00023 0.00023 -0.04870 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001726 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-1.575979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.486 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5792 -DE/DX = 0.0 ! ! R3 R(3,5) 1.8123 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4326 -DE/DX = 0.0 ! ! R5 R(4,9) 1.3739 -DE/DX = 0.0 ! ! R6 R(4,10) 1.085 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4845 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0854 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4858 -DE/DX = 0.0 ! ! R10 R(6,14) 1.3429 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4646 -DE/DX = 0.0 ! ! R12 R(7,17) 1.3485 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4205 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0873 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0858 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0853 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2535 -DE/DX = 0.0 ! ! A2 A(1,3,5) 119.0436 -DE/DX = 0.0 ! ! A3 A(5,4,9) 116.107 -DE/DX = 0.0 ! ! A4 A(5,4,10) 120.5289 -DE/DX = 0.0 ! ! A5 A(9,4,10) 122.0276 -DE/DX = 0.0 ! ! A6 A(3,5,4) 100.2146 -DE/DX = 0.0 ! ! A7 A(3,5,6) 103.7742 -DE/DX = 0.0 ! ! A8 A(3,5,11) 98.0935 -DE/DX = 0.0 ! ! A9 A(4,5,6) 116.1327 -DE/DX = 0.0 ! ! A10 A(4,5,11) 118.1778 -DE/DX = 0.0 ! ! A11 A(6,5,11) 115.626 -DE/DX = 0.0 ! ! A12 A(5,6,7) 113.6634 -DE/DX = 0.0 ! ! A13 A(5,6,14) 120.2735 -DE/DX = 0.0 ! ! A14 A(7,6,14) 126.0217 -DE/DX = 0.0 ! ! A15 A(6,7,8) 114.3223 -DE/DX = 0.0 ! ! A16 A(6,7,17) 124.0961 -DE/DX = 0.0 ! ! A17 A(8,7,17) 121.0729 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.4168 -DE/DX = 0.0 ! ! A19 A(7,8,12) 116.5552 -DE/DX = 0.0 ! ! A20 A(9,8,12) 118.9565 -DE/DX = 0.0 ! ! A21 A(4,9,8) 118.9651 -DE/DX = 0.0 ! ! A22 A(4,9,13) 120.8354 -DE/DX = 0.0 ! ! A23 A(8,9,13) 119.6507 -DE/DX = 0.0 ! ! A24 A(6,14,15) 121.9894 -DE/DX = 0.0 ! ! A25 A(6,14,16) 121.2985 -DE/DX = 0.0 ! ! A26 A(15,14,16) 116.7074 -DE/DX = 0.0 ! ! A27 A(7,17,18) 121.0444 -DE/DX = 0.0 ! ! A28 A(7,17,19) 122.2276 -DE/DX = 0.0 ! ! A29 A(18,17,19) 116.7263 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -88.3084 -DE/DX = 0.0 ! ! D2 D(1,3,5,4) -72.2712 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 48.0582 -DE/DX = 0.0 ! ! D4 D(1,3,5,11) 167.0473 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 69.2964 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) -41.6737 -DE/DX = 0.0 ! ! D7 D(9,4,5,11) 174.2963 -DE/DX = 0.0 ! ! D8 D(10,4,5,3) -97.7677 -DE/DX = 0.0 ! ! D9 D(10,4,5,6) 151.2622 -DE/DX = 0.0 ! ! D10 D(10,4,5,11) 7.2323 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 3.812 -DE/DX = 0.0 ! ! D12 D(5,4,9,13) -167.6624 -DE/DX = 0.0 ! ! D13 D(10,4,9,8) 170.6652 -DE/DX = 0.0 ! ! D14 D(10,4,9,13) -0.8092 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -65.1528 -DE/DX = 0.0 ! ! D16 D(3,5,6,14) 117.0516 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 43.7307 -DE/DX = 0.0 ! ! D18 D(4,5,6,14) -134.0648 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) -171.3154 -DE/DX = 0.0 ! ! D20 D(11,5,6,14) 10.889 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -9.3078 -DE/DX = 0.0 ! ! D22 D(5,6,7,17) 162.5621 -DE/DX = 0.0 ! ! D23 D(14,6,7,8) 168.3382 -DE/DX = 0.0 ! ! D24 D(14,6,7,17) -19.792 -DE/DX = 0.0 ! ! D25 D(5,6,14,15) 174.7419 -DE/DX = 0.0 ! ! D26 D(5,6,14,16) -4.4468 -DE/DX = 0.0 ! ! D27 D(7,6,14,15) -2.7615 -DE/DX = 0.0 ! ! D28 D(7,6,14,16) 178.0499 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -27.3078 -DE/DX = 0.0 ! ! D30 D(6,7,8,12) 178.115 -DE/DX = 0.0 ! ! D31 D(17,7,8,9) 160.551 -DE/DX = 0.0 ! ! D32 D(17,7,8,12) 5.9738 -DE/DX = 0.0 ! ! D33 D(6,7,17,18) -177.9358 -DE/DX = 0.0 ! ! D34 D(6,7,17,19) 1.5734 -DE/DX = 0.0 ! ! D35 D(8,7,17,18) -6.5893 -DE/DX = 0.0 ! ! D36 D(8,7,17,19) 172.9198 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 31.6512 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) -156.7715 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) -174.3806 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -2.8033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.746550 0.226251 -0.372553 2 8 0 1.509188 1.627833 -0.805470 3 8 0 0.922925 -0.851005 -1.181934 4 6 0 -0.414870 -2.054309 0.555948 5 6 0 -0.740053 -1.295454 -0.614861 6 6 0 -1.396541 0.015652 -0.382815 7 6 0 -0.781891 0.804114 0.716388 8 6 0 0.207856 0.068167 1.506253 9 6 0 0.106189 -1.344873 1.610811 10 1 0 -0.380078 -3.138064 0.518229 11 1 0 -1.064829 -1.832907 -1.500143 12 1 0 0.703518 0.620148 2.300257 13 1 0 0.562683 -1.856007 2.454937 14 6 0 -2.471707 0.371562 -1.104441 15 1 0 -3.023505 1.284242 -0.902320 16 1 0 -2.838994 -0.251565 -1.914258 17 6 0 -0.968276 2.127997 0.892853 18 1 0 -0.467930 2.661688 1.694521 19 1 0 -1.612128 2.712826 0.245068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485998 0.000000 3 O 1.579220 2.574891 0.000000 4 C 3.276401 4.371913 2.501573 0.000000 5 C 2.925319 3.693375 1.812347 1.432619 0.000000 6 C 3.150155 3.349781 2.601847 2.475821 1.484527 7 C 2.812958 2.871169 3.041290 2.886352 2.486395 8 C 2.433615 3.077351 2.929599 2.407441 2.693904 9 C 3.015451 4.079681 2.951336 1.373877 2.381634 10 H 4.078560 5.294835 3.133530 1.084969 2.192872 11 H 3.662710 4.368622 2.239767 2.167712 1.085385 12 H 2.896029 3.363046 3.786566 3.383212 3.775095 13 H 3.705676 4.864490 3.790333 2.145016 3.381567 14 C 4.283744 4.185107 3.608906 3.587801 2.453009 15 H 4.914613 4.546729 4.495751 4.480786 3.457111 16 H 4.861314 4.865001 3.879132 3.902330 2.680241 17 C 3.547980 3.045044 4.093389 4.232192 3.747706 18 H 3.886909 3.350792 4.748419 4.851782 4.589800 19 H 4.224361 3.467485 4.600404 4.925002 4.191217 6 7 8 9 10 6 C 0.000000 7 C 1.485838 0.000000 8 C 2.478997 1.464618 0.000000 9 C 2.843197 2.491349 1.420546 0.000000 10 H 3.433803 3.967554 3.406138 2.155394 0.000000 11 H 2.185321 3.456436 3.777861 3.359687 2.499229 12 H 3.460425 2.179203 1.086649 2.166436 4.298134 13 H 3.923583 3.450605 2.174476 1.087287 2.506652 14 C 1.342906 2.521507 3.753376 4.118772 4.396072 15 H 2.127491 2.806345 4.209722 4.798234 5.344386 16 H 2.120705 3.502346 4.591886 4.721814 4.505013 17 C 2.504545 1.348535 2.449989 3.705505 5.312035 18 H 3.489864 2.122710 2.686723 4.048351 5.918488 19 H 2.777673 2.134155 3.449225 4.613327 5.985439 11 12 13 14 15 11 H 0.000000 12 H 4.856704 0.000000 13 H 4.276913 2.484975 0.000000 14 C 2.644914 4.662169 5.180614 0.000000 15 H 3.729668 4.958651 5.830358 1.085504 0.000000 16 H 2.412425 5.574174 5.765024 1.085812 1.848449 17 C 4.628663 2.655050 4.544912 3.055250 2.856315 18 H 5.546490 2.430451 4.695738 4.134488 3.895113 19 H 4.899897 3.737020 5.521554 2.835767 2.312864 16 17 18 19 16 H 0.000000 17 C 4.128168 0.000000 18 H 5.208864 1.085285 0.000000 19 H 3.867235 1.084525 1.847354 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 -1.764281 -0.052959 -0.307371 2 8 0 -1.678277 -1.495638 -0.653015 3 8 0 -0.871042 0.884947 -1.210915 4 6 0 0.638117 2.058851 0.402235 5 6 0 0.846358 1.199191 -0.724715 6 6 0 1.382071 -0.152639 -0.425736 7 6 0 0.734909 -0.805871 0.741391 8 6 0 -0.150405 0.072089 1.509837 9 6 0 0.090024 1.472122 1.517080 10 1 0 0.706069 3.136224 0.293571 11 1 0 1.188860 1.645092 -1.653114 12 1 0 -0.667595 -0.377262 2.353285 13 1 0 -0.284439 2.077952 2.338629 14 6 0 2.391272 -0.657215 -1.153962 15 1 0 2.859969 -1.604971 -0.908194 16 1 0 2.787013 -0.125618 -2.014068 17 6 0 0.799754 -2.127813 0.999864 18 1 0 0.279937 -2.558055 1.849879 19 1 0 1.360640 -2.812779 0.373426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2676217 1.1166199 0.9329624 ********************************************************************** 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 -- -89.01087 -19.17271 -19.13515 -10.25713 -10.22033 Alpha occ. eigenvalues -- -10.21731 -10.21555 -10.21107 -10.20420 -10.19927 Alpha occ. eigenvalues -- -10.19339 -8.05228 -6.01723 -6.01344 -6.01143 Alpha occ. eigenvalues -- -1.05788 -0.97857 -0.87509 -0.79695 -0.78618 Alpha occ. eigenvalues -- -0.71064 -0.67052 -0.62175 -0.60477 -0.57251 Alpha occ. eigenvalues -- -0.52048 -0.49406 -0.48746 -0.46807 -0.44585 Alpha occ. eigenvalues -- -0.43855 -0.43117 -0.41926 -0.41844 -0.40173 Alpha occ. eigenvalues -- -0.36869 -0.35575 -0.34916 -0.33469 -0.30527 Alpha occ. eigenvalues -- -0.29125 -0.27486 -0.24948 -0.20740 Alpha virt. eigenvalues -- -0.06676 -0.06303 0.00350 0.03802 0.07849 Alpha virt. eigenvalues -- 0.08371 0.09871 0.10957 0.11357 0.13334 Alpha virt. eigenvalues -- 0.14927 0.16051 0.16393 0.18961 0.19775 Alpha virt. eigenvalues -- 0.24564 0.25211 0.27472 0.29372 0.32899 Alpha virt. eigenvalues -- 0.33176 0.36520 0.39089 0.40272 0.42063 Alpha virt. eigenvalues -- 0.43047 0.45448 0.47912 0.50518 0.50963 Alpha virt. eigenvalues -- 0.53355 0.55389 0.56538 0.57485 0.58112 Alpha virt. eigenvalues -- 0.60931 0.62433 0.64276 0.64313 0.65825 Alpha virt. eigenvalues -- 0.66931 0.67481 0.69149 0.71860 0.78138 Alpha virt. eigenvalues -- 0.78945 0.80053 0.81345 0.82136 0.82947 Alpha virt. eigenvalues -- 0.84015 0.84426 0.85764 0.89334 0.90017 Alpha virt. eigenvalues -- 0.90199 0.92857 0.94234 0.95415 0.96914 Alpha virt. eigenvalues -- 0.97905 0.99480 1.00848 1.05588 1.07816 Alpha virt. eigenvalues -- 1.09176 1.12255 1.14162 1.16242 1.17614 Alpha virt. eigenvalues -- 1.18627 1.20997 1.22396 1.29393 1.31534 Alpha virt. eigenvalues -- 1.34683 1.37832 1.41193 1.43647 1.48000 Alpha virt. eigenvalues -- 1.50086 1.54008 1.56911 1.63081 1.64458 Alpha virt. eigenvalues -- 1.67105 1.70226 1.71696 1.77342 1.79080 Alpha virt. eigenvalues -- 1.82079 1.82669 1.84579 1.85795 1.86862 Alpha virt. eigenvalues -- 1.89553 1.93339 1.94081 1.97829 2.00590 Alpha virt. eigenvalues -- 2.03680 2.04305 2.07270 2.10920 2.11846 Alpha virt. eigenvalues -- 2.17261 2.18459 2.19709 2.22969 2.24909 Alpha virt. eigenvalues -- 2.30103 2.32619 2.35454 2.37054 2.40841 Alpha virt. eigenvalues -- 2.46117 2.49325 2.51502 2.59170 2.61846 Alpha virt. eigenvalues -- 2.64035 2.68811 2.70801 2.71893 2.77403 Alpha virt. eigenvalues -- 2.79671 2.83691 2.92289 3.11842 3.20861 Alpha virt. eigenvalues -- 3.71373 3.90958 4.00769 4.11649 4.17459 Alpha virt. eigenvalues -- 4.18127 4.27291 4.36662 4.40821 4.57297 Alpha virt. eigenvalues -- 4.72523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.863842 0.257997 0.085775 -0.013073 -0.014873 -0.006022 2 O 0.257997 8.310889 -0.033607 0.000415 -0.001241 0.000886 3 O 0.085775 -0.033607 8.514819 -0.046699 0.072944 -0.021222 4 C -0.013073 0.000415 -0.046699 4.969728 0.419350 -0.020806 5 C -0.014873 -0.001241 0.072944 0.419350 5.081671 0.358644 6 C -0.006022 0.000886 -0.021222 -0.020806 0.358644 4.643516 7 C -0.024674 -0.003532 -0.006827 -0.025869 -0.025998 0.405057 8 C 0.103469 -0.021645 -0.000924 -0.055503 -0.042446 -0.050196 9 C -0.031285 0.000734 -0.009820 0.573531 -0.020242 -0.026432 10 H 0.000368 0.000001 0.001056 0.367570 -0.042261 0.003412 11 H 0.000661 -0.000057 -0.015602 -0.041824 0.370031 -0.041567 12 H -0.008778 0.000279 0.000463 0.005039 0.000397 0.005004 13 H 0.000864 -0.000009 -0.000059 -0.041830 0.004388 0.000547 14 C 0.000674 -0.000309 -0.000390 0.001939 -0.067773 0.611701 15 H 0.000020 -0.000009 -0.000046 -0.000205 0.005810 -0.017091 16 H 0.000029 0.000000 0.000084 0.000275 -0.009507 -0.017970 17 C -0.015055 0.015094 -0.000077 0.000444 0.008359 -0.052222 18 H 0.000532 -0.000214 -0.000004 -0.000004 -0.000178 0.005008 19 H -0.000276 0.000080 -0.000008 -0.000002 0.000038 -0.011169 7 8 9 10 11 12 1 S -0.024674 0.103469 -0.031285 0.000368 0.000661 -0.008778 2 O -0.003532 -0.021645 0.000734 0.000001 -0.000057 0.000279 3 O -0.006827 -0.000924 -0.009820 0.001056 -0.015602 0.000463 4 C -0.025869 -0.055503 0.573531 0.367570 -0.041824 0.005039 5 C -0.025998 -0.042446 -0.020242 -0.042261 0.370031 0.000397 6 C 0.405057 -0.050196 -0.026432 0.003412 -0.041567 0.005004 7 C 4.651082 0.372673 -0.025986 0.000557 0.004821 -0.034065 8 C 0.372673 5.365881 0.420063 0.003999 0.000532 0.359678 9 C -0.025986 0.420063 4.889319 -0.037907 0.006033 -0.036701 10 H 0.000557 0.003999 -0.037907 0.562615 -0.005407 -0.000153 11 H 0.004821 0.000532 0.006033 -0.005407 0.560027 0.000008 12 H -0.034065 0.359678 -0.036701 -0.000153 0.000008 0.564868 13 H 0.002840 -0.039140 0.363601 -0.005665 -0.000151 -0.005045 14 C -0.054390 0.010733 -0.000261 -0.000144 -0.007236 -0.000116 15 H -0.009580 -0.000021 -0.000020 0.000004 0.000020 -0.000007 16 H 0.004367 -0.000222 0.000022 -0.000023 0.006394 0.000002 17 C 0.613512 -0.078050 0.005360 0.000011 -0.000130 -0.007902 18 H -0.019144 -0.010579 0.000226 0.000000 0.000003 0.006221 19 H -0.015993 0.005753 -0.000188 0.000000 -0.000008 -0.000002 13 14 15 16 17 18 1 S 0.000864 0.000674 0.000020 0.000029 -0.015055 0.000532 2 O -0.000009 -0.000309 -0.000009 0.000000 0.015094 -0.000214 3 O -0.000059 -0.000390 -0.000046 0.000084 -0.000077 -0.000004 4 C -0.041830 0.001939 -0.000205 0.000275 0.000444 -0.000004 5 C 0.004388 -0.067773 0.005810 -0.009507 0.008359 -0.000178 6 C 0.000547 0.611701 -0.017091 -0.017970 -0.052222 0.005008 7 C 0.002840 -0.054390 -0.009580 0.004367 0.613512 -0.019144 8 C -0.039140 0.010733 -0.000021 -0.000222 -0.078050 -0.010579 9 C 0.363601 -0.000261 -0.000020 0.000022 0.005360 0.000226 10 H -0.005665 -0.000144 0.000004 -0.000023 0.000011 0.000000 11 H -0.000151 -0.007236 0.000020 0.006394 -0.000130 0.000003 12 H -0.005045 -0.000116 -0.000007 0.000002 -0.007902 0.006221 13 H 0.567888 0.000010 0.000000 0.000000 -0.000186 -0.000009 14 C 0.000010 5.236432 0.349529 0.353669 -0.028051 0.000110 15 H 0.000000 0.349529 0.544040 -0.038607 0.005999 -0.000119 16 H 0.000000 0.353669 -0.038607 0.548135 0.000132 0.000003 17 C -0.000186 -0.028051 0.005999 0.000132 5.201580 0.354621 18 H -0.000009 0.000110 -0.000119 0.000003 0.354621 0.551873 19 H 0.000002 0.005693 0.003916 -0.000109 0.350989 -0.039274 19 1 S -0.000276 2 O 0.000080 3 O -0.000008 4 C -0.000002 5 C 0.000038 6 C -0.011169 7 C -0.015993 8 C 0.005753 9 C -0.000188 10 H 0.000000 11 H -0.000008 12 H -0.000002 13 H 0.000002 14 C 0.005693 15 H 0.003916 16 H -0.000109 17 C 0.350989 18 H -0.039274 19 H 0.545685 Mulliken charges: 1 1 S 0.799805 2 O -0.525751 3 O -0.539858 4 C -0.092477 5 C -0.097115 6 C 0.230922 7 C 0.191149 8 C -0.344058 9 C -0.070049 10 H 0.151966 11 H 0.163453 12 H 0.150812 13 H 0.151954 14 C -0.411820 15 H 0.156366 16 H 0.153325 17 C -0.374428 18 H 0.150930 19 H 0.154872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.799805 2 O -0.525751 3 O -0.539858 4 C 0.059489 5 C 0.066338 6 C 0.230922 7 C 0.191149 8 C -0.193246 9 C 0.081905 14 C -0.102128 17 C -0.068625 Electronic spatial extent (au): = 1532.5932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2477 Y= 1.9495 Z= 1.9824 Tot= 3.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0163 YY= -67.3123 ZZ= -67.4161 XY= -3.3863 XZ= -7.1146 YZ= -1.6602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7681 YY= 0.9359 ZZ= 0.8321 XY= -3.3863 XZ= -7.1146 YZ= -1.6602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7811 YYY= 7.7804 ZZZ= -1.2994 XYY= 10.1389 XXY= -0.0094 XXZ= -9.6970 XZZ= -3.9867 YZZ= 2.3152 YYZ= 5.2060 XYZ= -0.2720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.2995 YYYY= -673.1999 ZZZZ= -468.1750 XXXY= -15.0690 XXXZ= -13.4313 YYYX= -9.2941 YYYZ= -5.8340 ZZZX= -15.7961 ZZZY= -2.5039 XXYY= -260.6782 XXZZ= -208.9826 YYZZ= -190.7509 XXYZ= -3.0958 YYXZ= -12.9636 ZZXY= 7.4034 N-N= 7.221930666148D+02 E-N=-3.461425218107D+03 KE= 8.524882767800D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|16-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity gfprint integral=grid=ultrafine||Title Card Required||0,1|S,1.746 5496559,0.2262513314,-0.372552625|O,1.5091881121,1.6278328337,-0.80547 04225|O,0.9229250938,-0.8510047163,-1.1819335826|C,-0.4148702414,-2.05 43087893,0.5559477133|C,-0.7400528446,-1.2954536444,-0.6148606877|C,-1 .3965414349,0.0156516128,-0.3828147924|C,-0.7818914021,0.8041139258,0. 7163884001|C,0.2078559512,0.0681669106,1.5062534806|C,0.1061887089,-1. 3448729789,1.61081059|H,-0.380077945,-3.1380640366,0.5182293706|H,-1.0 648290365,-1.8329073123,-1.5001432725|H,0.7035180525,0.6201476458,2.30 02574837|H,0.5626834728,-1.85600655,2.4549366784|C,-2.4717067379,0.371 5618464,-1.1044414078|H,-3.0235052988,1.2842419468,-0.9023195198|H,-2. 8389939246,-0.2515645614,-1.914257644|C,-0.9682757107,2.1279971711,0.8 928529401|H,-0.4679299219,2.6616879143,1.6945210931|H,-1.612127549,2.7 128264504,0.2450682043||Version=EM64W-G09RevD.01|State=1-A|HF=-858.160 5554|RMSD=8.423e-009|RMSF=5.387e-006|Dipole=-0.7810971,-0.7946703,0.85 84816|Quadrupole=-0.4944506,0.4280029,0.0664476,-2.2616475,5.3386085,1 .8183942|PG=C01 [X(C8H8O2S1)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 27 minutes 9.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 15:02:31 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=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_TS_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.7465496559,0.2262513314,-0.372552625 O,0,1.5091881121,1.6278328337,-0.8054704225 O,0,0.9229250938,-0.8510047163,-1.1819335826 C,0,-0.4148702414,-2.0543087893,0.5559477133 C,0,-0.7400528446,-1.2954536444,-0.6148606877 C,0,-1.3965414349,0.0156516128,-0.3828147924 C,0,-0.7818914021,0.8041139258,0.7163884001 C,0,0.2078559512,0.0681669106,1.5062534806 C,0,0.1061887089,-1.3448729789,1.61081059 H,0,-0.380077945,-3.1380640366,0.5182293706 H,0,-1.0648290365,-1.8329073123,-1.5001432725 H,0,0.7035180525,0.6201476458,2.3002574837 H,0,0.5626834728,-1.85600655,2.4549366784 C,0,-2.4717067379,0.3715618464,-1.1044414078 H,0,-3.0235052988,1.2842419468,-0.9023195198 H,0,-2.8389939246,-0.2515645614,-1.914257644 C,0,-0.9682757107,2.1279971711,0.8928529401 H,0,-0.4679299219,2.6616879143,1.6945210931 H,0,-1.612127549,2.7128264504,0.2450682043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.486 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5792 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.8123 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4326 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.3739 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.085 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4845 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4858 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.3429 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4646 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.3485 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.4205 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0845 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2535 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 119.0436 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 116.107 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 120.5289 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 122.0276 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 100.2146 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 103.7742 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 98.0935 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 116.1327 calculate D2E/DX2 analytically ! ! A10 A(4,5,11) 118.1778 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 115.626 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 113.6634 calculate D2E/DX2 analytically ! ! A13 A(5,6,14) 120.2735 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 126.0217 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 114.3223 calculate D2E/DX2 analytically ! ! A16 A(6,7,17) 124.0961 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 121.0729 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.4168 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 116.5552 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 118.9565 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 118.9651 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 120.8354 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 119.6507 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 121.9894 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 121.2985 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 116.7074 calculate D2E/DX2 analytically ! ! A27 A(7,17,18) 121.0444 calculate D2E/DX2 analytically ! ! A28 A(7,17,19) 122.2276 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 116.7263 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -88.3084 calculate D2E/DX2 analytically ! ! D2 D(1,3,5,4) -72.2712 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,6) 48.0582 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,11) 167.0473 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,3) 69.2964 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,6) -41.6737 calculate D2E/DX2 analytically ! ! D7 D(9,4,5,11) 174.2963 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,3) -97.7677 calculate D2E/DX2 analytically ! ! D9 D(10,4,5,6) 151.2622 calculate D2E/DX2 analytically ! ! D10 D(10,4,5,11) 7.2323 calculate D2E/DX2 analytically ! ! D11 D(5,4,9,8) 3.812 calculate D2E/DX2 analytically ! ! D12 D(5,4,9,13) -167.6624 calculate D2E/DX2 analytically ! ! D13 D(10,4,9,8) 170.6652 calculate D2E/DX2 analytically ! ! D14 D(10,4,9,13) -0.8092 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,7) -65.1528 calculate D2E/DX2 analytically ! ! D16 D(3,5,6,14) 117.0516 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 43.7307 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,14) -134.0648 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,7) -171.3154 calculate D2E/DX2 analytically ! ! D20 D(11,5,6,14) 10.889 calculate D2E/DX2 analytically ! ! D21 D(5,6,7,8) -9.3078 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,17) 162.5621 calculate D2E/DX2 analytically ! ! D23 D(14,6,7,8) 168.3382 calculate D2E/DX2 analytically ! ! D24 D(14,6,7,17) -19.792 calculate D2E/DX2 analytically ! ! D25 D(5,6,14,15) 174.7419 calculate D2E/DX2 analytically ! ! D26 D(5,6,14,16) -4.4468 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,15) -2.7615 calculate D2E/DX2 analytically ! ! D28 D(7,6,14,16) 178.0499 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) -27.3078 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,12) 178.115 calculate D2E/DX2 analytically ! ! D31 D(17,7,8,9) 160.551 calculate D2E/DX2 analytically ! ! D32 D(17,7,8,12) 5.9738 calculate D2E/DX2 analytically ! ! D33 D(6,7,17,18) -177.9358 calculate D2E/DX2 analytically ! ! D34 D(6,7,17,19) 1.5734 calculate D2E/DX2 analytically ! ! D35 D(8,7,17,18) -6.5893 calculate D2E/DX2 analytically ! ! D36 D(8,7,17,19) 172.9198 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) 31.6512 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) -156.7715 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) -174.3806 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -2.8033 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.746550 0.226251 -0.372553 2 8 0 1.509188 1.627833 -0.805470 3 8 0 0.922925 -0.851005 -1.181934 4 6 0 -0.414870 -2.054309 0.555948 5 6 0 -0.740053 -1.295454 -0.614861 6 6 0 -1.396541 0.015652 -0.382815 7 6 0 -0.781891 0.804114 0.716388 8 6 0 0.207856 0.068167 1.506253 9 6 0 0.106189 -1.344873 1.610811 10 1 0 -0.380078 -3.138064 0.518229 11 1 0 -1.064829 -1.832907 -1.500143 12 1 0 0.703518 0.620148 2.300257 13 1 0 0.562683 -1.856007 2.454937 14 6 0 -2.471707 0.371562 -1.104441 15 1 0 -3.023505 1.284242 -0.902320 16 1 0 -2.838994 -0.251565 -1.914258 17 6 0 -0.968276 2.127997 0.892853 18 1 0 -0.467930 2.661688 1.694521 19 1 0 -1.612128 2.712826 0.245068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.485998 0.000000 3 O 1.579220 2.574891 0.000000 4 C 3.276401 4.371913 2.501573 0.000000 5 C 2.925319 3.693375 1.812347 1.432619 0.000000 6 C 3.150155 3.349781 2.601847 2.475821 1.484527 7 C 2.812958 2.871169 3.041290 2.886352 2.486395 8 C 2.433615 3.077351 2.929599 2.407441 2.693904 9 C 3.015451 4.079681 2.951336 1.373877 2.381634 10 H 4.078560 5.294835 3.133530 1.084969 2.192872 11 H 3.662710 4.368622 2.239767 2.167712 1.085385 12 H 2.896029 3.363046 3.786566 3.383212 3.775095 13 H 3.705676 4.864490 3.790333 2.145016 3.381567 14 C 4.283744 4.185107 3.608906 3.587801 2.453009 15 H 4.914613 4.546729 4.495751 4.480786 3.457111 16 H 4.861314 4.865001 3.879132 3.902330 2.680241 17 C 3.547980 3.045044 4.093389 4.232192 3.747706 18 H 3.886909 3.350792 4.748419 4.851782 4.589800 19 H 4.224361 3.467485 4.600404 4.925002 4.191217 6 7 8 9 10 6 C 0.000000 7 C 1.485838 0.000000 8 C 2.478997 1.464618 0.000000 9 C 2.843197 2.491349 1.420546 0.000000 10 H 3.433803 3.967554 3.406138 2.155394 0.000000 11 H 2.185321 3.456436 3.777861 3.359687 2.499229 12 H 3.460425 2.179203 1.086649 2.166436 4.298134 13 H 3.923583 3.450605 2.174476 1.087287 2.506652 14 C 1.342906 2.521507 3.753376 4.118772 4.396072 15 H 2.127491 2.806345 4.209722 4.798234 5.344386 16 H 2.120705 3.502346 4.591886 4.721814 4.505013 17 C 2.504545 1.348535 2.449989 3.705505 5.312035 18 H 3.489864 2.122710 2.686723 4.048351 5.918488 19 H 2.777673 2.134155 3.449225 4.613327 5.985439 11 12 13 14 15 11 H 0.000000 12 H 4.856704 0.000000 13 H 4.276913 2.484975 0.000000 14 C 2.644914 4.662169 5.180614 0.000000 15 H 3.729668 4.958651 5.830358 1.085504 0.000000 16 H 2.412425 5.574174 5.765024 1.085812 1.848449 17 C 4.628663 2.655050 4.544912 3.055250 2.856315 18 H 5.546490 2.430451 4.695738 4.134488 3.895113 19 H 4.899897 3.737020 5.521554 2.835767 2.312864 16 17 18 19 16 H 0.000000 17 C 4.128168 0.000000 18 H 5.208864 1.085285 0.000000 19 H 3.867235 1.084525 1.847354 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 -1.764281 -0.052959 -0.307371 2 8 0 -1.678277 -1.495638 -0.653015 3 8 0 -0.871042 0.884947 -1.210915 4 6 0 0.638117 2.058851 0.402235 5 6 0 0.846358 1.199191 -0.724715 6 6 0 1.382071 -0.152639 -0.425736 7 6 0 0.734909 -0.805871 0.741391 8 6 0 -0.150405 0.072089 1.509837 9 6 0 0.090024 1.472122 1.517080 10 1 0 0.706069 3.136224 0.293571 11 1 0 1.188860 1.645092 -1.653114 12 1 0 -0.667595 -0.377262 2.353285 13 1 0 -0.284439 2.077952 2.338629 14 6 0 2.391272 -0.657215 -1.153962 15 1 0 2.859969 -1.604971 -0.908194 16 1 0 2.787013 -0.125618 -2.014068 17 6 0 0.799754 -2.127813 0.999864 18 1 0 0.279937 -2.558055 1.849879 19 1 0 1.360640 -2.812779 0.373426 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2676217 1.1166199 0.9329624 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 S 6 bf 1 - 1 -3.334008755554 -0.100077977008 -0.580847684158 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 -3.334008755554 -0.100077977008 -0.580847684158 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 -3.334008755554 -0.100077977008 -0.580847684158 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 -3.334008755554 -0.100077977008 -0.580847684158 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 -3.334008755554 -0.100077977008 -0.580847684158 0.6500000000D+00 0.1000000000D+01 Atom O2 Shell 6 S 6 bf 20 - 20 -3.171483310081 -2.826346171147 -1.234019525416 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 -3.171483310081 -2.826346171147 -1.234019525416 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 -3.171483310081 -2.826346171147 -1.234019525416 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 9 D 1 bf 29 - 34 -3.171483310081 -2.826346171147 -1.234019525416 0.8000000000D+00 0.1000000000D+01 Atom O3 Shell 10 S 6 bf 35 - 35 -1.646031116442 1.672307151878 -2.288298424341 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 -1.646031116442 1.672307151878 -2.288298424341 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 -1.646031116442 1.672307151878 -2.288298424341 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O3 Shell 13 D 1 bf 44 - 49 -1.646031116442 1.672307151878 -2.288298424341 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 14 S 6 bf 50 - 50 1.205867127058 3.890664635644 0.760114373297 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 1.205867127058 3.890664635644 0.760114373297 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 1.205867127058 3.890664635644 0.760114373297 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 17 D 1 bf 59 - 64 1.205867127058 3.890664635644 0.760114373297 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 18 S 6 bf 65 - 65 1.599384299502 2.266141795191 -1.369513100245 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 1.599384299502 2.266141795191 -1.369513100245 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 1.599384299502 2.266141795191 -1.369513100245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 21 D 1 bf 74 - 79 1.599384299502 2.266141795191 -1.369513100245 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 22 S 6 bf 80 - 80 2.611735466914 -0.288445259784 -0.804524000489 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 2.611735466914 -0.288445259784 -0.804524000489 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 2.611735466914 -0.288445259784 -0.804524000489 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 25 D 1 bf 89 - 94 2.611735466914 -0.288445259784 -0.804524000489 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 26 S 6 bf 95 - 95 1.388776988087 -1.522874995791 1.401025758239 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 1.388776988087 -1.522874995791 1.401025758239 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 1.388776988087 -1.522874995791 1.401025758239 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 29 D 1 bf 104 - 109 1.388776988087 -1.522874995791 1.401025758239 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 30 S 6 bf 110 - 110 -0.284224223046 0.136229037030 2.853178879147 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 -0.284224223046 0.136229037030 2.853178879147 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 -0.284224223046 0.136229037030 2.853178879147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 33 D 1 bf 119 - 124 -0.284224223046 0.136229037030 2.853178879147 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 34 S 6 bf 125 - 125 0.170120755045 2.781907426208 2.866866607896 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 0.170120755045 2.781907426208 2.866866607896 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 0.170120755045 2.781907426208 2.866866607896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 37 D 1 bf 134 - 139 0.170120755045 2.781907426208 2.866866607896 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 38 S 3 bf 140 - 140 1.334277567321 5.926605192613 0.554769389169 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 1.334277567321 5.926605192613 0.554769389169 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 40 S 3 bf 142 - 142 2.246619050136 3.108774223643 -3.123933513655 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 2.246619050136 3.108774223643 -3.123933513655 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 S 3 bf 144 - 144 -1.261572512235 -0.712921614379 4.447063545555 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 -1.261572512235 -0.712921614379 4.447063545555 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 44 S 3 bf 146 - 146 -0.537511195910 3.926760426478 4.419367668315 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 -0.537511195910 3.926760426478 4.419367668315 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 4.518848550122 -1.241957040866 -2.180672389822 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 4.518848550122 -1.241957040866 -2.180672389822 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 4.518848550122 -1.241957040866 -2.180672389822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 4.518848550122 -1.241957040866 -2.180672389822 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 5.404558172440 -3.032955602321 -1.716237986869 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 5.404558172440 -3.032955602321 -1.716237986869 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 5.266691103346 -0.237383501576 -3.806036581415 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 5.266691103346 -0.237383501576 -3.806036581415 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 1.511316610245 -4.020984480015 1.889469876565 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 1.511316610245 -4.020984480015 1.889469876565 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 1.511316610245 -4.020984480015 1.889469876565 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 1.511316610245 -4.020984480015 1.889469876565 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 0.529003762947 -4.834023684752 3.495765121468 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 0.529003762947 -4.834023684752 3.495765121468 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 2.571236109441 -5.315382359130 0.705672874504 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 2.571236109441 -5.315382359130 0.705672874504 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 722.1930666148 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= 8.05D-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_TS_B3LYP.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) = -858.160555432 A.U. after 1 cycles NFock= 1 Conv=0.75D-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 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=151239575. 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= 2.28D+02 1.15D+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= 5.89D+01 1.99D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.07D+00 1.58D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 8.11D-03 1.09D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.96D-05 6.11D-04. 48 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 2.82D-08 1.74D-05. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 2.51D-11 5.76D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.94D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 345 with 60 vectors. Isotropic polarizability for W= 0.000000 112.18 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 -- -89.01087 -19.17271 -19.13514 -10.25713 -10.22033 Alpha occ. eigenvalues -- -10.21731 -10.21555 -10.21107 -10.20421 -10.19927 Alpha occ. eigenvalues -- -10.19339 -8.05228 -6.01723 -6.01344 -6.01143 Alpha occ. eigenvalues -- -1.05788 -0.97857 -0.87509 -0.79695 -0.78618 Alpha occ. eigenvalues -- -0.71064 -0.67052 -0.62175 -0.60477 -0.57251 Alpha occ. eigenvalues -- -0.52048 -0.49406 -0.48746 -0.46807 -0.44585 Alpha occ. eigenvalues -- -0.43855 -0.43117 -0.41926 -0.41844 -0.40173 Alpha occ. eigenvalues -- -0.36869 -0.35575 -0.34916 -0.33469 -0.30527 Alpha occ. eigenvalues -- -0.29125 -0.27486 -0.24948 -0.20740 Alpha virt. eigenvalues -- -0.06676 -0.06303 0.00350 0.03802 0.07849 Alpha virt. eigenvalues -- 0.08371 0.09871 0.10957 0.11357 0.13334 Alpha virt. eigenvalues -- 0.14927 0.16051 0.16393 0.18961 0.19775 Alpha virt. eigenvalues -- 0.24564 0.25211 0.27472 0.29372 0.32899 Alpha virt. eigenvalues -- 0.33176 0.36520 0.39089 0.40272 0.42063 Alpha virt. eigenvalues -- 0.43047 0.45448 0.47912 0.50518 0.50963 Alpha virt. eigenvalues -- 0.53355 0.55389 0.56538 0.57485 0.58112 Alpha virt. eigenvalues -- 0.60931 0.62433 0.64276 0.64313 0.65825 Alpha virt. eigenvalues -- 0.66931 0.67481 0.69149 0.71860 0.78138 Alpha virt. eigenvalues -- 0.78945 0.80053 0.81345 0.82136 0.82947 Alpha virt. eigenvalues -- 0.84015 0.84426 0.85764 0.89334 0.90017 Alpha virt. eigenvalues -- 0.90199 0.92857 0.94234 0.95415 0.96914 Alpha virt. eigenvalues -- 0.97905 0.99480 1.00848 1.05588 1.07816 Alpha virt. eigenvalues -- 1.09176 1.12255 1.14162 1.16242 1.17614 Alpha virt. eigenvalues -- 1.18627 1.20997 1.22396 1.29393 1.31534 Alpha virt. eigenvalues -- 1.34683 1.37832 1.41193 1.43647 1.48000 Alpha virt. eigenvalues -- 1.50086 1.54008 1.56911 1.63081 1.64458 Alpha virt. eigenvalues -- 1.67105 1.70226 1.71696 1.77342 1.79080 Alpha virt. eigenvalues -- 1.82079 1.82669 1.84579 1.85795 1.86862 Alpha virt. eigenvalues -- 1.89553 1.93339 1.94081 1.97829 2.00590 Alpha virt. eigenvalues -- 2.03680 2.04305 2.07270 2.10920 2.11846 Alpha virt. eigenvalues -- 2.17261 2.18459 2.19709 2.22969 2.24909 Alpha virt. eigenvalues -- 2.30103 2.32619 2.35453 2.37054 2.40841 Alpha virt. eigenvalues -- 2.46117 2.49325 2.51502 2.59170 2.61846 Alpha virt. eigenvalues -- 2.64035 2.68811 2.70801 2.71893 2.77403 Alpha virt. eigenvalues -- 2.79671 2.83691 2.92289 3.11842 3.20861 Alpha virt. eigenvalues -- 3.71373 3.90958 4.00769 4.11650 4.17459 Alpha virt. eigenvalues -- 4.18127 4.27291 4.36662 4.40821 4.57297 Alpha virt. eigenvalues -- 4.72523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.863841 0.257997 0.085775 -0.013073 -0.014873 -0.006022 2 O 0.257997 8.310887 -0.033607 0.000415 -0.001241 0.000886 3 O 0.085775 -0.033607 8.514821 -0.046699 0.072944 -0.021222 4 C -0.013073 0.000415 -0.046699 4.969728 0.419350 -0.020806 5 C -0.014873 -0.001241 0.072944 0.419350 5.081671 0.358644 6 C -0.006022 0.000886 -0.021222 -0.020806 0.358644 4.643516 7 C -0.024674 -0.003532 -0.006827 -0.025869 -0.025998 0.405057 8 C 0.103469 -0.021645 -0.000924 -0.055503 -0.042446 -0.050196 9 C -0.031285 0.000734 -0.009820 0.573531 -0.020242 -0.026432 10 H 0.000368 0.000001 0.001056 0.367570 -0.042261 0.003412 11 H 0.000661 -0.000057 -0.015602 -0.041824 0.370031 -0.041567 12 H -0.008778 0.000279 0.000463 0.005039 0.000397 0.005004 13 H 0.000864 -0.000009 -0.000059 -0.041830 0.004388 0.000547 14 C 0.000674 -0.000309 -0.000390 0.001939 -0.067773 0.611701 15 H 0.000020 -0.000009 -0.000046 -0.000205 0.005810 -0.017091 16 H 0.000029 0.000000 0.000084 0.000275 -0.009507 -0.017970 17 C -0.015055 0.015094 -0.000077 0.000444 0.008359 -0.052222 18 H 0.000532 -0.000214 -0.000004 -0.000004 -0.000178 0.005008 19 H -0.000276 0.000080 -0.000008 -0.000002 0.000038 -0.011169 7 8 9 10 11 12 1 S -0.024674 0.103469 -0.031285 0.000368 0.000661 -0.008778 2 O -0.003532 -0.021645 0.000734 0.000001 -0.000057 0.000279 3 O -0.006827 -0.000924 -0.009820 0.001056 -0.015602 0.000463 4 C -0.025869 -0.055503 0.573531 0.367570 -0.041824 0.005039 5 C -0.025998 -0.042446 -0.020242 -0.042261 0.370031 0.000397 6 C 0.405057 -0.050196 -0.026432 0.003412 -0.041567 0.005004 7 C 4.651083 0.372673 -0.025986 0.000557 0.004821 -0.034065 8 C 0.372673 5.365882 0.420063 0.003999 0.000532 0.359678 9 C -0.025986 0.420063 4.889320 -0.037907 0.006033 -0.036701 10 H 0.000557 0.003999 -0.037907 0.562615 -0.005407 -0.000153 11 H 0.004821 0.000532 0.006033 -0.005407 0.560027 0.000008 12 H -0.034065 0.359678 -0.036701 -0.000153 0.000008 0.564868 13 H 0.002840 -0.039140 0.363601 -0.005665 -0.000151 -0.005045 14 C -0.054390 0.010733 -0.000261 -0.000144 -0.007236 -0.000116 15 H -0.009580 -0.000021 -0.000020 0.000004 0.000020 -0.000007 16 H 0.004367 -0.000222 0.000022 -0.000023 0.006394 0.000002 17 C 0.613512 -0.078050 0.005360 0.000011 -0.000130 -0.007902 18 H -0.019144 -0.010579 0.000226 0.000000 0.000003 0.006221 19 H -0.015993 0.005753 -0.000188 0.000000 -0.000008 -0.000002 13 14 15 16 17 18 1 S 0.000864 0.000674 0.000020 0.000029 -0.015055 0.000532 2 O -0.000009 -0.000309 -0.000009 0.000000 0.015094 -0.000214 3 O -0.000059 -0.000390 -0.000046 0.000084 -0.000077 -0.000004 4 C -0.041830 0.001939 -0.000205 0.000275 0.000444 -0.000004 5 C 0.004388 -0.067773 0.005810 -0.009507 0.008359 -0.000178 6 C 0.000547 0.611701 -0.017091 -0.017970 -0.052222 0.005008 7 C 0.002840 -0.054390 -0.009580 0.004367 0.613512 -0.019144 8 C -0.039140 0.010733 -0.000021 -0.000222 -0.078050 -0.010579 9 C 0.363601 -0.000261 -0.000020 0.000022 0.005360 0.000226 10 H -0.005665 -0.000144 0.000004 -0.000023 0.000011 0.000000 11 H -0.000151 -0.007236 0.000020 0.006394 -0.000130 0.000003 12 H -0.005045 -0.000116 -0.000007 0.000002 -0.007902 0.006221 13 H 0.567887 0.000010 0.000000 0.000000 -0.000186 -0.000009 14 C 0.000010 5.236431 0.349529 0.353669 -0.028051 0.000110 15 H 0.000000 0.349529 0.544040 -0.038607 0.005999 -0.000119 16 H 0.000000 0.353669 -0.038607 0.548135 0.000132 0.000003 17 C -0.000186 -0.028051 0.005999 0.000132 5.201580 0.354621 18 H -0.000009 0.000110 -0.000119 0.000003 0.354621 0.551873 19 H 0.000002 0.005693 0.003916 -0.000109 0.350989 -0.039274 19 1 S -0.000276 2 O 0.000080 3 O -0.000008 4 C -0.000002 5 C 0.000038 6 C -0.011169 7 C -0.015993 8 C 0.005753 9 C -0.000188 10 H 0.000000 11 H -0.000008 12 H -0.000002 13 H 0.000002 14 C 0.005693 15 H 0.003916 16 H -0.000109 17 C 0.350989 18 H -0.039274 19 H 0.545685 Mulliken charges: 1 1 S 0.799806 2 O -0.525750 3 O -0.539860 4 C -0.092478 5 C -0.097114 6 C 0.230922 7 C 0.191149 8 C -0.344058 9 C -0.070049 10 H 0.151966 11 H 0.163453 12 H 0.150812 13 H 0.151954 14 C -0.411819 15 H 0.156366 16 H 0.153325 17 C -0.374428 18 H 0.150930 19 H 0.154872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.799806 2 O -0.525750 3 O -0.539860 4 C 0.059489 5 C 0.066339 6 C 0.230922 7 C 0.191149 8 C -0.193246 9 C 0.081905 14 C -0.102128 17 C -0.068625 APT charges: 1 1 S 0.741857 2 O -0.525507 3 O -0.472030 4 C -0.235459 5 C 0.306968 6 C 0.006552 7 C -0.011164 8 C -0.020397 9 C 0.130837 10 H 0.041192 11 H 0.005066 12 H 0.004233 13 H 0.031039 14 C -0.086439 15 H 0.037091 16 H 0.038368 17 C -0.062482 18 H 0.030664 19 H 0.039611 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.741857 2 O -0.525507 3 O -0.472030 4 C -0.194267 5 C 0.312034 6 C 0.006552 7 C -0.011164 8 C -0.016164 9 C 0.161875 14 C -0.010980 17 C 0.007793 Electronic spatial extent (au): = 1532.5932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2477 Y= 1.9495 Z= 1.9824 Tot= 3.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0163 YY= -67.3123 ZZ= -67.4161 XY= -3.3863 XZ= -7.1146 YZ= -1.6602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7680 YY= 0.9359 ZZ= 0.8321 XY= -3.3863 XZ= -7.1146 YZ= -1.6602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7812 YYY= 7.7804 ZZZ= -1.2994 XYY= 10.1389 XXY= -0.0094 XXZ= -9.6970 XZZ= -3.9867 YZZ= 2.3152 YYZ= 5.2059 XYZ= -0.2720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.2993 YYYY= -673.1998 ZZZZ= -468.1750 XXXY= -15.0689 XXXZ= -13.4313 YYYX= -9.2941 YYYZ= -5.8340 ZZZX= -15.7961 ZZZY= -2.5039 XXYY= -260.6781 XXZZ= -208.9826 YYZZ= -190.7509 XXYZ= -3.0958 YYXZ= -12.9636 ZZXY= 7.4034 N-N= 7.221930666148D+02 E-N=-3.461425221771D+03 KE= 8.524882769640D+02 Exact polarizability: 113.028 3.631 122.046 -10.635 -3.826 101.451 Approx polarizability: 214.555 35.566 239.166 -1.557 -6.844 195.071 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 --- -436.0342 -4.8664 -0.0009 0.0019 0.0028 1.6115 Low frequencies --- 3.9813 74.8024 109.9049 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.6669265 8.7261859 9.6469931 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 -- -436.0342 74.8023 109.9049 Red. masses -- 8.9542 3.9251 5.7105 Frc consts -- 1.0030 0.0129 0.0406 IR Inten -- 1.6701 0.2226 5.6469 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.00 0.11 -0.02 0.00 0.04 0.03 -0.08 -0.04 2 8 0.02 0.02 -0.03 -0.09 -0.03 0.13 0.32 -0.05 -0.11 3 8 0.42 0.08 0.05 0.01 -0.09 -0.03 -0.03 0.08 0.05 4 6 -0.05 -0.01 0.04 -0.03 0.01 -0.06 -0.01 0.04 -0.03 5 6 -0.52 -0.16 -0.18 -0.02 -0.01 -0.05 -0.11 -0.01 -0.02 6 6 -0.05 -0.02 -0.02 0.06 0.04 0.01 -0.09 -0.01 0.02 7 6 -0.02 -0.01 -0.01 0.00 0.00 -0.04 -0.03 0.04 0.08 8 6 -0.20 -0.03 -0.18 0.09 0.01 0.03 0.17 0.08 0.20 9 6 0.02 0.06 -0.02 0.05 0.02 -0.02 0.10 0.09 0.05 10 1 0.32 -0.03 0.08 -0.07 0.01 -0.09 -0.04 0.04 -0.09 11 1 -0.25 -0.10 -0.06 -0.04 -0.02 -0.06 -0.10 -0.05 -0.03 12 1 -0.13 -0.01 -0.13 0.10 0.02 0.04 0.20 0.13 0.24 13 1 0.30 -0.01 0.16 0.07 0.03 -0.02 0.16 0.13 0.05 14 6 0.00 0.05 0.02 0.21 0.12 0.17 -0.15 -0.06 -0.01 15 1 0.09 0.11 0.09 0.29 0.19 0.30 -0.15 -0.05 0.03 16 1 -0.06 0.01 -0.03 0.27 0.12 0.20 -0.19 -0.13 -0.07 17 6 0.00 -0.01 0.00 -0.19 -0.05 -0.24 -0.26 -0.01 -0.08 18 1 -0.03 -0.01 -0.02 -0.22 -0.10 -0.28 -0.23 0.00 -0.05 19 1 0.05 0.01 0.04 -0.32 -0.03 -0.37 -0.50 -0.05 -0.25 4 5 6 A A A Frequencies -- 163.1524 194.0728 253.0014 Red. masses -- 5.2275 7.8503 9.5323 Frc consts -- 0.0820 0.1742 0.3595 IR Inten -- 0.3273 2.6874 3.0388 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.01 0.00 0.06 -0.06 0.16 0.00 0.21 -0.05 2 8 0.03 -0.07 0.23 0.23 -0.01 0.01 0.35 0.13 0.36 3 8 0.17 -0.15 -0.08 -0.24 0.16 0.17 -0.07 0.13 -0.19 4 6 -0.03 0.07 0.10 0.14 -0.01 -0.04 -0.20 -0.11 -0.05 5 6 0.12 0.11 0.11 0.16 0.02 -0.03 -0.09 -0.08 -0.05 6 6 0.05 0.07 0.02 0.02 -0.03 -0.05 -0.08 -0.09 -0.03 7 6 -0.02 0.05 -0.03 -0.10 -0.01 -0.11 -0.01 -0.12 -0.01 8 6 -0.11 0.02 -0.07 -0.29 0.02 -0.29 0.03 -0.15 0.04 9 6 -0.13 0.03 0.03 -0.06 0.00 -0.14 -0.13 -0.15 -0.03 10 1 -0.04 0.07 0.14 0.27 -0.01 0.01 -0.40 -0.10 -0.09 11 1 0.14 0.16 0.14 0.07 -0.01 -0.08 0.01 -0.06 0.00 12 1 -0.15 -0.03 -0.13 -0.32 0.03 -0.31 -0.02 -0.18 -0.01 13 1 -0.22 -0.02 0.02 -0.08 0.00 -0.15 -0.24 -0.15 -0.07 14 6 -0.16 -0.05 -0.19 0.11 -0.04 0.07 0.01 -0.02 0.06 15 1 -0.31 -0.17 -0.39 0.06 -0.04 0.14 0.09 0.03 0.14 16 1 -0.19 -0.02 -0.18 0.23 -0.05 0.12 0.03 -0.03 0.06 17 6 -0.16 0.03 -0.12 -0.12 0.02 -0.05 0.11 -0.12 -0.01 18 1 -0.28 0.01 -0.20 -0.26 0.05 -0.12 0.20 -0.17 0.02 19 1 -0.15 0.03 -0.11 -0.01 0.00 0.08 0.12 -0.07 -0.06 7 8 9 A A A Frequencies -- 283.4475 340.3823 381.7921 Red. masses -- 4.3293 2.6396 8.9933 Frc consts -- 0.2049 0.1802 0.7724 IR Inten -- 0.6650 1.7316 20.2772 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.03 0.12 0.03 0.01 0.02 0.25 0.02 0.15 2 8 -0.06 0.09 -0.16 0.00 0.02 -0.03 -0.04 0.09 -0.16 3 8 0.03 0.02 0.07 -0.01 -0.01 -0.01 -0.17 -0.18 -0.36 4 6 -0.21 0.03 -0.10 -0.03 -0.02 -0.03 -0.08 0.03 0.00 5 6 0.04 -0.04 0.00 0.01 -0.04 0.02 -0.02 0.13 -0.02 6 6 0.10 -0.01 0.05 0.04 -0.05 -0.01 -0.22 0.05 -0.03 7 6 0.12 0.00 0.06 0.03 -0.07 0.00 -0.13 -0.06 -0.05 8 6 0.08 -0.02 0.04 0.05 -0.02 -0.01 -0.03 -0.03 0.00 9 6 -0.21 0.04 -0.10 -0.01 -0.02 -0.02 0.16 -0.05 0.09 10 1 -0.50 0.03 -0.24 -0.10 -0.02 -0.07 -0.05 0.04 0.11 11 1 0.06 -0.06 -0.01 0.02 -0.06 0.01 0.02 0.13 0.01 12 1 0.10 -0.02 0.05 0.05 -0.02 -0.01 -0.06 0.00 0.00 13 1 -0.48 0.05 -0.23 -0.06 -0.04 -0.04 0.40 -0.10 0.23 14 6 0.00 -0.14 -0.01 0.07 0.19 -0.14 -0.12 0.04 0.15 15 1 -0.05 -0.15 0.02 0.22 0.20 -0.37 -0.21 0.02 0.27 16 1 -0.04 -0.24 -0.09 -0.08 0.42 -0.07 0.08 0.01 0.23 17 6 0.01 -0.04 -0.08 -0.17 -0.05 0.18 0.00 -0.03 0.05 18 1 -0.01 -0.09 -0.12 -0.33 0.18 0.21 0.18 0.02 0.18 19 1 -0.07 -0.02 -0.17 -0.20 -0.24 0.36 -0.07 -0.06 0.01 10 11 12 A A A Frequencies -- 406.2071 448.3495 475.6865 Red. masses -- 2.5708 6.1548 5.4019 Frc consts -- 0.2499 0.7289 0.7202 IR Inten -- 0.3981 8.3327 10.9358 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.01 0.14 -0.06 -0.08 0.10 -0.04 -0.07 2 8 0.00 0.02 -0.01 -0.16 -0.14 0.13 -0.15 -0.10 0.08 3 8 -0.01 -0.03 -0.02 0.08 0.24 0.13 -0.17 0.25 -0.11 4 6 0.11 -0.01 -0.06 -0.01 0.13 -0.06 -0.06 -0.04 -0.01 5 6 0.04 -0.08 0.02 0.05 0.11 0.00 -0.08 -0.02 -0.04 6 6 -0.05 -0.05 0.13 -0.20 -0.02 -0.06 0.14 0.07 0.14 7 6 -0.04 -0.04 0.15 -0.12 -0.15 -0.08 0.21 0.05 0.17 8 6 -0.08 0.05 0.04 0.11 -0.01 0.01 -0.06 -0.03 -0.06 9 6 -0.01 0.06 -0.08 -0.03 0.02 -0.12 0.10 -0.04 0.06 10 1 0.20 -0.02 -0.09 -0.18 0.14 -0.07 0.00 -0.04 0.04 11 1 0.08 -0.21 -0.02 0.16 0.03 0.00 -0.02 -0.03 -0.02 12 1 -0.17 0.17 0.06 0.11 0.09 0.06 -0.19 -0.05 -0.15 13 1 -0.05 0.14 -0.15 -0.22 -0.02 -0.18 0.26 -0.05 0.13 14 6 -0.08 0.14 -0.02 -0.07 0.07 0.09 -0.02 -0.04 -0.02 15 1 0.16 0.21 -0.21 -0.19 0.01 0.04 0.13 0.07 0.11 16 1 -0.34 0.31 -0.03 0.18 0.22 0.30 -0.34 -0.26 -0.30 17 6 0.07 -0.09 -0.09 0.03 -0.14 0.05 -0.05 0.00 -0.01 18 1 0.14 -0.38 -0.20 0.32 -0.06 0.27 -0.39 -0.05 -0.24 19 1 0.16 0.15 -0.28 -0.14 -0.19 -0.04 0.04 0.00 0.07 13 14 15 A A A Frequencies -- 495.9154 543.3945 591.9592 Red. masses -- 3.6453 3.9046 5.6138 Frc consts -- 0.5282 0.6793 1.1590 IR Inten -- 1.1430 5.2596 5.5222 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 -0.01 0.01 -0.06 0.01 0.02 -0.02 -0.01 0.00 2 8 -0.06 -0.02 0.01 0.03 0.02 -0.01 0.00 -0.02 0.00 3 8 -0.03 0.04 -0.05 -0.01 -0.06 -0.05 -0.10 0.03 -0.13 4 6 0.16 -0.18 0.10 0.21 0.11 0.06 -0.01 0.18 0.15 5 6 -0.03 -0.06 -0.05 -0.10 0.12 -0.02 -0.11 -0.06 0.19 6 6 -0.10 -0.06 -0.16 -0.02 0.13 0.06 0.02 -0.19 -0.08 7 6 0.04 0.12 0.02 0.19 -0.06 0.06 0.08 -0.11 -0.02 8 6 0.02 0.00 0.14 0.11 -0.09 -0.09 0.06 0.17 -0.14 9 6 -0.21 -0.01 0.02 -0.09 -0.05 -0.17 -0.07 0.28 0.13 10 1 0.36 -0.19 0.14 0.35 0.12 0.24 0.28 0.15 -0.02 11 1 0.00 0.07 0.02 -0.13 0.05 -0.07 -0.04 0.00 0.25 12 1 -0.02 -0.10 0.05 0.02 -0.03 -0.11 0.00 0.16 -0.18 13 1 -0.40 0.10 -0.15 -0.34 -0.15 -0.21 -0.12 0.12 0.23 14 6 0.05 0.02 -0.03 -0.10 0.02 0.08 0.13 -0.10 -0.06 15 1 0.26 0.18 0.19 -0.15 0.05 0.31 0.15 -0.10 -0.09 16 1 -0.02 -0.04 -0.10 -0.11 -0.22 -0.08 0.23 -0.01 0.03 17 6 -0.03 0.13 -0.01 -0.02 -0.11 0.04 0.04 -0.15 -0.01 18 1 0.19 0.18 0.14 -0.13 0.06 0.06 0.25 -0.18 0.11 19 1 -0.31 0.09 -0.22 -0.19 -0.28 0.08 -0.16 -0.15 -0.20 16 17 18 A A A Frequencies -- 673.6739 715.5837 740.5548 Red. masses -- 1.4497 1.2782 2.2364 Frc consts -- 0.3876 0.3856 0.7226 IR Inten -- 7.9450 1.4416 4.7379 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.02 2 8 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 3 8 0.02 -0.04 0.05 0.00 -0.04 0.05 -0.02 -0.02 0.02 4 6 -0.05 0.00 -0.01 -0.01 0.03 0.01 0.05 -0.04 0.01 5 6 0.06 0.00 0.02 0.02 0.00 0.03 -0.04 -0.11 0.10 6 6 -0.05 -0.02 -0.01 -0.08 -0.04 -0.06 -0.09 -0.05 0.03 7 6 0.07 0.02 0.04 0.00 -0.01 -0.03 0.10 0.07 -0.02 8 6 -0.05 -0.01 -0.09 0.02 0.02 -0.02 0.07 0.01 -0.13 9 6 0.06 -0.02 0.02 0.00 0.02 0.02 0.05 -0.02 0.02 10 1 -0.16 0.01 -0.05 -0.07 0.03 -0.05 -0.39 -0.04 -0.23 11 1 0.04 -0.01 0.01 0.02 0.01 0.04 -0.10 -0.20 0.04 12 1 -0.14 -0.03 -0.16 0.09 0.02 0.02 -0.02 -0.07 -0.23 13 1 0.05 -0.04 0.03 -0.03 -0.02 0.03 -0.28 -0.05 -0.11 14 6 -0.02 0.02 0.01 -0.01 0.00 0.01 -0.08 0.02 0.07 15 1 0.21 0.19 0.22 0.35 0.27 0.38 -0.24 -0.10 -0.14 16 1 -0.23 -0.11 -0.17 -0.31 -0.24 -0.28 0.19 0.31 0.38 17 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.10 -0.04 18 1 0.40 0.12 0.31 -0.37 -0.05 -0.25 -0.22 0.16 -0.16 19 1 -0.51 -0.10 -0.33 0.34 0.04 0.25 0.06 0.07 0.05 19 20 21 A A A Frequencies -- 757.2935 757.8536 800.6684 Red. masses -- 1.8039 2.8076 3.3805 Frc consts -- 0.6095 0.9501 1.2768 IR Inten -- 55.9182 4.4782 29.8521 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 0.01 -0.03 0.02 0.00 0.01 -0.11 -0.05 0.10 2 8 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 -0.07 -0.03 3 8 -0.03 -0.05 0.05 -0.03 0.02 -0.03 0.12 0.15 -0.19 4 6 0.10 0.01 0.03 0.09 -0.01 0.03 0.06 0.01 0.04 5 6 -0.08 0.06 -0.04 -0.07 -0.08 0.06 0.10 0.04 -0.04 6 6 0.04 0.03 -0.06 0.14 0.06 0.17 -0.05 -0.03 -0.04 7 6 -0.03 -0.03 0.06 -0.18 -0.02 -0.20 -0.01 0.01 0.03 8 6 -0.07 0.02 0.06 0.08 0.01 -0.02 -0.01 -0.01 0.01 9 6 0.06 0.00 0.04 0.00 0.00 0.00 0.08 -0.01 0.03 10 1 -0.60 0.05 -0.12 -0.24 -0.01 -0.14 -0.68 0.04 -0.11 11 1 -0.39 0.08 -0.14 -0.11 -0.14 0.03 0.35 0.09 0.07 12 1 -0.37 0.07 -0.10 0.07 -0.04 -0.06 -0.08 0.00 -0.03 13 1 -0.32 0.11 -0.21 -0.24 -0.02 -0.10 -0.35 0.05 -0.21 14 6 0.06 -0.02 -0.05 -0.02 0.00 0.02 0.00 0.00 0.01 15 1 -0.02 -0.04 0.01 0.17 0.09 0.03 0.15 0.09 0.06 16 1 0.17 -0.09 -0.05 -0.50 -0.18 -0.31 -0.11 -0.01 -0.05 17 6 -0.01 -0.06 0.02 0.00 0.05 -0.02 -0.01 0.01 0.01 18 1 0.03 -0.16 0.00 0.35 0.20 0.28 -0.06 -0.06 -0.06 19 1 0.03 0.01 -0.02 -0.02 -0.01 0.03 0.09 0.08 0.02 22 23 24 A A A Frequencies -- 855.7962 900.2778 920.8727 Red. masses -- 2.6299 1.3788 1.4059 Frc consts -- 1.1348 0.6584 0.7024 IR Inten -- 0.8718 27.8118 40.6896 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 4 6 0.03 0.18 0.04 -0.03 0.01 -0.01 -0.02 0.01 -0.01 5 6 -0.06 0.04 0.07 0.00 0.01 -0.01 0.00 0.02 -0.01 6 6 0.00 -0.14 0.00 -0.01 -0.02 -0.01 -0.04 -0.05 -0.04 7 6 -0.04 0.07 0.07 0.03 0.02 0.05 -0.01 0.01 0.01 8 6 -0.03 -0.08 0.00 0.04 0.00 -0.01 0.03 0.00 0.00 9 6 0.02 -0.13 -0.14 0.01 -0.01 0.00 0.02 -0.01 0.01 10 1 -0.18 0.21 0.17 0.12 0.01 0.06 0.11 0.01 0.07 11 1 -0.19 -0.07 -0.03 0.02 0.01 0.00 0.02 0.04 0.00 12 1 0.36 0.02 0.29 -0.19 -0.02 -0.16 -0.15 -0.01 -0.13 13 1 0.14 -0.32 0.05 -0.06 -0.03 -0.01 -0.12 -0.03 -0.05 14 6 0.07 -0.08 -0.03 0.01 -0.01 0.01 0.11 0.06 0.11 15 1 0.35 0.00 -0.21 0.03 -0.01 -0.04 -0.38 -0.33 -0.47 16 1 -0.08 0.15 0.05 -0.02 0.02 0.01 -0.46 -0.23 -0.34 17 6 -0.03 0.11 0.02 -0.14 -0.01 -0.08 0.01 0.02 0.02 18 1 0.08 -0.10 -0.03 0.52 0.03 0.34 -0.09 -0.06 -0.09 19 1 -0.02 0.33 -0.20 0.58 0.17 0.36 -0.05 0.06 -0.08 25 26 27 A A A Frequencies -- 922.6324 973.9897 977.0012 Red. masses -- 1.4045 1.5881 1.7939 Frc consts -- 0.7044 0.8876 1.0089 IR Inten -- 2.1640 0.7291 1.2290 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 4 6 -0.07 0.03 -0.02 0.04 0.03 0.02 0.04 -0.09 0.04 5 6 -0.01 0.02 -0.03 0.02 0.06 -0.10 0.01 0.03 -0.07 6 6 0.02 -0.02 0.03 -0.01 -0.06 0.03 0.01 0.02 0.01 7 6 -0.06 0.00 -0.01 0.05 0.00 -0.04 -0.04 0.00 0.03 8 6 0.10 -0.01 0.01 -0.01 -0.01 0.05 0.13 0.05 -0.10 9 6 0.05 -0.03 0.02 -0.07 0.05 0.03 -0.11 0.01 -0.01 10 1 0.38 0.03 0.19 -0.21 0.06 0.04 -0.32 -0.07 -0.03 11 1 0.03 0.01 -0.03 -0.07 0.00 -0.17 0.03 0.14 -0.02 12 1 -0.50 -0.05 -0.39 -0.21 -0.11 -0.12 -0.03 -0.01 -0.24 13 1 -0.32 -0.05 -0.13 0.28 0.06 0.19 0.43 -0.17 0.36 14 6 -0.03 -0.06 -0.03 -0.01 -0.07 0.06 -0.02 0.00 0.01 15 1 0.29 0.12 0.04 0.32 -0.01 -0.32 0.02 0.02 -0.01 16 1 0.06 0.18 0.15 -0.32 0.32 0.16 -0.02 0.04 0.03 17 6 0.03 0.04 0.04 0.04 -0.01 -0.06 -0.04 -0.01 0.09 18 1 -0.16 -0.10 -0.14 -0.09 0.34 0.03 0.06 -0.45 -0.08 19 1 -0.09 0.12 -0.14 -0.05 -0.30 0.18 0.05 0.35 -0.23 28 29 30 A A A Frequencies -- 987.3937 1070.1545 1122.3576 Red. masses -- 1.5765 1.7594 1.4442 Frc consts -- 0.9056 1.1872 1.0719 IR Inten -- 6.6190 7.8954 22.0159 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.03 -0.02 2 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.07 0.02 3 8 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.04 -0.03 0.03 4 6 -0.03 -0.06 0.02 -0.02 -0.12 0.00 0.05 0.05 -0.02 5 6 0.01 0.06 -0.11 -0.08 0.07 0.10 -0.08 0.00 -0.04 6 6 0.01 -0.01 0.03 0.01 0.00 -0.01 0.01 0.01 0.00 7 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 8 6 -0.02 0.04 -0.10 0.01 0.09 0.00 -0.03 -0.08 0.02 9 6 0.04 0.01 0.09 0.04 -0.05 -0.12 0.01 0.04 0.03 10 1 0.12 -0.05 0.16 -0.07 -0.13 0.07 -0.04 0.04 -0.24 11 1 -0.07 0.14 -0.11 0.18 0.55 0.42 0.79 0.13 0.33 12 1 0.61 0.03 0.28 -0.15 0.43 0.07 0.06 -0.33 -0.05 13 1 -0.48 0.06 -0.18 0.13 0.08 -0.19 -0.05 0.09 -0.03 14 6 -0.02 -0.04 0.04 0.01 -0.05 0.02 0.01 -0.02 0.00 15 1 0.17 0.00 -0.17 0.18 -0.01 -0.13 0.04 -0.02 -0.06 16 1 -0.17 0.19 0.11 -0.11 0.12 0.06 0.01 0.03 0.02 17 6 -0.02 -0.03 0.02 0.02 -0.01 -0.03 -0.02 0.01 0.02 18 1 0.06 -0.12 0.02 -0.03 0.13 0.01 0.03 -0.10 0.00 19 1 0.02 0.06 -0.05 -0.02 -0.13 0.06 0.01 0.10 -0.05 31 32 33 A A A Frequencies -- 1131.9826 1178.1335 1179.3893 Red. masses -- 1.4467 6.3749 1.1559 Frc consts -- 1.0922 5.2133 0.9473 IR Inten -- 12.4105 137.0937 20.8478 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 0.01 0.25 0.03 0.00 0.03 0.00 2 8 0.00 0.04 0.01 0.03 -0.44 -0.11 0.00 -0.04 -0.01 3 8 -0.02 -0.02 0.02 -0.05 -0.07 0.06 -0.01 -0.01 0.01 4 6 -0.01 0.02 0.06 0.04 0.03 -0.01 -0.02 -0.02 0.03 5 6 -0.01 -0.05 -0.10 -0.06 -0.01 -0.07 -0.01 0.00 0.01 6 6 0.00 -0.03 0.03 0.01 0.02 0.01 0.00 -0.03 0.02 7 6 -0.02 0.00 0.03 -0.01 0.00 0.02 0.02 0.00 -0.04 8 6 0.02 0.09 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 -0.05 0.00 0.00 -0.01 0.03 0.01 0.03 -0.04 10 1 -0.19 0.08 0.43 0.01 0.01 -0.29 -0.20 0.05 0.59 11 1 0.46 -0.30 -0.06 0.56 0.16 0.23 0.11 -0.17 -0.03 12 1 -0.08 0.40 0.09 0.07 0.13 0.13 0.06 -0.23 -0.09 13 1 -0.12 -0.31 0.14 -0.19 -0.32 0.18 0.23 0.55 -0.33 14 6 0.01 0.03 -0.04 0.01 -0.01 -0.01 0.00 0.01 -0.01 15 1 -0.12 -0.01 0.08 0.03 -0.02 -0.06 -0.04 0.01 0.05 16 1 0.16 -0.11 -0.05 0.03 0.02 0.02 0.04 -0.04 -0.02 17 6 0.03 0.00 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 18 1 -0.03 0.19 0.02 0.01 0.07 0.02 0.02 -0.07 -0.01 19 1 -0.02 -0.14 0.07 -0.02 -0.06 0.02 0.02 0.07 -0.03 34 35 36 A A A Frequencies -- 1255.9958 1328.4854 1368.5436 Red. masses -- 2.0644 3.6513 1.7006 Frc consts -- 1.9187 3.7967 1.8766 IR Inten -- 3.7797 3.8531 8.6527 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 0.01 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 -0.01 0.00 0.00 0.02 0.00 0.00 4 6 0.01 -0.02 -0.02 -0.02 0.00 0.06 0.00 -0.06 -0.02 5 6 0.00 0.06 -0.04 0.02 -0.12 0.05 -0.06 0.18 0.06 6 6 0.00 -0.15 0.11 -0.04 0.25 -0.15 -0.06 0.00 0.05 7 6 -0.12 0.01 0.14 -0.19 0.10 0.22 -0.01 -0.02 0.02 8 6 0.05 -0.03 -0.05 0.07 -0.04 -0.09 0.02 0.02 -0.04 9 6 0.00 0.04 -0.01 0.03 0.04 -0.05 -0.03 -0.06 0.04 10 1 0.00 -0.02 -0.04 -0.04 0.00 0.12 0.11 -0.11 -0.37 11 1 -0.16 0.50 0.11 0.08 -0.29 0.00 0.19 -0.64 -0.24 12 1 0.18 -0.41 -0.18 0.19 -0.31 -0.16 0.04 0.05 -0.02 13 1 0.00 0.02 0.00 0.05 0.08 -0.08 0.09 0.18 -0.09 14 6 0.02 0.06 -0.07 0.05 -0.08 0.02 0.04 -0.02 -0.03 15 1 -0.17 0.02 0.17 0.33 -0.04 -0.33 0.20 0.00 -0.20 16 1 0.27 -0.21 -0.12 -0.09 0.08 0.03 0.23 -0.23 -0.09 17 6 0.05 0.02 -0.07 0.05 -0.07 -0.04 0.01 0.00 -0.01 18 1 -0.08 0.36 0.02 -0.05 0.08 -0.01 -0.03 0.13 0.02 19 1 -0.04 -0.19 0.10 -0.08 -0.43 0.22 0.01 0.03 -0.03 37 38 39 A A A Frequencies -- 1374.7932 1458.1202 1489.8290 Red. masses -- 1.7885 1.3994 1.3340 Frc consts -- 1.9917 1.7530 1.7446 IR Inten -- 22.2418 2.2424 16.8006 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.11 -0.02 0.04 0.09 -0.01 0.02 0.04 5 6 -0.03 0.04 0.06 0.00 0.02 -0.03 0.03 -0.05 -0.04 6 6 0.00 -0.01 0.01 0.05 -0.06 -0.01 -0.07 0.01 0.08 7 6 0.02 0.07 -0.04 -0.02 0.09 0.00 0.03 0.07 -0.06 8 6 -0.05 0.18 0.06 0.02 0.02 -0.01 0.00 -0.03 0.01 9 6 0.01 -0.05 -0.02 -0.01 -0.08 0.00 0.01 0.00 -0.01 10 1 -0.05 0.01 0.23 0.11 -0.02 -0.36 0.01 0.01 -0.04 11 1 0.03 -0.10 0.02 0.07 -0.07 -0.06 -0.09 0.20 0.04 12 1 0.18 -0.63 -0.23 -0.01 0.09 -0.01 -0.06 0.12 0.04 13 1 -0.13 -0.40 0.17 0.12 0.23 -0.18 0.01 0.02 -0.03 14 6 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.02 0.01 15 1 0.01 0.00 0.01 -0.26 -0.03 0.30 0.32 0.06 -0.41 16 1 -0.01 0.01 0.00 -0.22 0.25 0.05 0.40 -0.43 -0.09 17 6 0.00 -0.05 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 18 1 0.09 -0.29 -0.05 0.15 -0.40 -0.11 0.13 -0.38 -0.09 19 1 -0.06 -0.25 0.14 -0.12 -0.38 0.27 -0.09 -0.25 0.19 40 41 42 A A A Frequencies -- 1512.7642 1581.9090 1668.3534 Red. masses -- 2.3198 3.9591 4.2105 Frc consts -- 3.1278 5.8373 6.9050 IR Inten -- 18.8899 16.5597 2.1919 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.01 0.01 0.00 0.00 0.00 4 6 -0.03 0.10 0.13 -0.12 -0.12 0.28 0.01 0.00 -0.02 5 6 0.03 -0.09 -0.07 0.02 0.08 -0.04 0.01 -0.01 -0.01 6 6 0.00 0.03 -0.01 0.00 -0.03 0.02 -0.13 0.01 0.13 7 6 0.02 -0.06 0.00 0.03 0.00 -0.05 0.00 0.34 -0.11 8 6 -0.02 0.19 0.04 -0.04 -0.02 0.08 0.01 -0.06 -0.01 9 6 -0.01 -0.17 -0.02 0.15 0.21 -0.26 0.00 0.00 0.01 10 1 0.13 0.04 -0.38 0.06 -0.23 -0.35 -0.01 0.01 0.02 11 1 -0.04 0.19 0.03 0.05 -0.27 -0.20 -0.03 0.07 0.02 12 1 0.12 -0.34 -0.17 -0.03 -0.32 -0.06 -0.07 0.17 0.06 13 1 0.16 0.20 -0.24 -0.18 -0.52 0.09 -0.02 0.01 0.00 14 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.12 -0.05 -0.09 15 1 0.10 0.03 -0.16 -0.04 0.00 0.04 -0.16 -0.12 0.21 16 1 0.11 -0.13 0.00 -0.01 0.02 0.00 -0.07 0.19 -0.04 17 6 0.00 -0.06 0.01 -0.01 -0.01 0.01 0.01 -0.31 0.07 18 1 -0.15 0.36 0.12 -0.03 0.03 0.02 -0.27 0.33 0.25 19 1 0.13 0.29 -0.25 0.04 0.09 -0.06 0.26 0.27 -0.39 43 44 45 A A A Frequencies -- 1705.8241 3176.1790 3183.5530 Red. masses -- 5.0669 1.0594 1.0616 Frc consts -- 8.6868 6.2966 6.3392 IR Inten -- 0.2561 2.8763 2.2918 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.30 -0.18 -0.21 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.20 0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.01 -0.05 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 9 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 10 1 0.00 0.00 0.03 0.00 0.01 0.00 0.00 0.06 -0.01 11 1 0.10 -0.18 -0.02 -0.02 -0.02 0.05 0.00 0.00 0.00 12 1 -0.04 0.10 0.05 -0.01 -0.01 0.01 -0.11 -0.10 0.18 13 1 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.08 -0.12 -0.17 14 6 -0.26 0.13 0.19 -0.05 0.02 0.04 0.01 0.00 -0.01 15 1 0.18 0.25 -0.36 0.28 -0.58 0.16 -0.05 0.10 -0.03 16 1 0.21 -0.43 0.10 0.25 0.36 -0.57 -0.05 -0.07 0.11 17 6 0.02 -0.16 0.02 0.00 -0.01 0.00 0.00 -0.06 0.02 18 1 -0.12 0.18 0.14 0.06 0.05 -0.10 0.34 0.27 -0.55 19 1 0.09 0.05 -0.18 -0.07 0.08 0.07 -0.32 0.37 0.36 46 47 48 A A A Frequencies -- 3187.0227 3201.9565 3209.5047 Red. masses -- 1.0844 1.0909 1.0912 Frc consts -- 6.4897 6.5898 6.6228 IR Inten -- 5.6211 8.8115 8.7400 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 0.01 5 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 0.03 -0.06 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 0.02 0.01 -0.03 0.04 0.03 -0.06 0.01 0.01 -0.01 9 6 -0.02 0.04 0.05 0.01 -0.02 -0.03 0.01 -0.01 -0.02 10 1 0.01 0.22 -0.02 -0.02 -0.31 0.03 0.03 0.39 -0.04 11 1 -0.02 -0.03 0.06 0.04 0.06 -0.12 -0.26 -0.35 0.74 12 1 -0.22 -0.19 0.36 -0.40 -0.34 0.64 -0.07 -0.06 0.11 13 1 0.27 -0.44 -0.59 -0.14 0.24 0.32 -0.10 0.15 0.21 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.05 -0.01 16 1 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 17 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.12 -0.09 0.19 -0.03 -0.02 0.05 0.00 0.00 0.00 19 1 0.11 -0.14 -0.13 0.04 -0.04 -0.04 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 3223.8826 3257.0924 3266.7250 Red. masses -- 1.0965 1.1168 1.1168 Frc consts -- 6.7145 6.9802 7.0220 IR Inten -- 10.3395 6.1943 4.3993 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.04 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.82 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.15 0.19 -0.42 0.01 0.02 -0.03 0.00 0.00 0.00 12 1 -0.05 -0.04 0.07 0.00 0.00 -0.01 -0.01 0.00 0.01 13 1 -0.09 0.14 0.19 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.08 0.06 0.00 -0.01 0.01 15 1 0.01 -0.03 0.01 -0.31 0.62 -0.16 -0.06 0.12 -0.03 16 1 0.00 0.00 0.00 0.25 0.32 -0.53 0.04 0.05 -0.09 17 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 -0.02 -0.08 18 1 0.00 0.00 0.01 0.06 0.05 -0.10 -0.31 -0.26 0.50 19 1 0.00 0.00 0.00 0.06 -0.08 -0.07 -0.38 0.47 0.43 ------------------- - 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 -- 1423.722291616.253801934.42018 X 0.99118 -0.10830 -0.07641 Y 0.10736 0.99409 -0.01625 Z 0.07772 0.00791 0.99694 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06084 0.05359 0.04478 Rotational constants (GHZ): 1.26762 1.11662 0.93296 1 imaginary frequencies ignored. Zero-point vibrational energy 370113.9 (Joules/Mol) 88.45934 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.62 158.13 234.74 279.23 364.01 (Kelvin) 407.82 489.73 549.31 584.44 645.07 684.41 713.51 781.82 851.70 969.27 1029.56 1065.49 1089.58 1090.38 1151.98 1231.30 1295.30 1324.93 1327.46 1401.35 1405.69 1420.64 1539.71 1614.82 1628.67 1695.07 1696.88 1807.10 1911.39 1969.03 1978.02 2097.91 2143.53 2176.53 2276.01 2400.39 2454.30 4569.81 4580.42 4585.41 4606.90 4617.76 4638.44 4686.22 4700.08 Zero-point correction= 0.140969 (Hartree/Particle) Thermal correction to Energy= 0.150611 Thermal correction to Enthalpy= 0.151555 Thermal correction to Gibbs Free Energy= 0.106117 Sum of electronic and zero-point Energies= -858.019586 Sum of electronic and thermal Energies= -858.009945 Sum of electronic and thermal Enthalpies= -858.009000 Sum of electronic and thermal Free Energies= -858.054438 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.510 37.662 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.877 Vibrational 92.732 31.700 24.490 Vibration 1 0.599 1.966 4.023 Vibration 2 0.606 1.941 3.271 Vibration 3 0.623 1.888 2.513 Vibration 4 0.635 1.848 2.189 Vibration 5 0.664 1.758 1.710 Vibration 6 0.682 1.704 1.513 Vibration 7 0.720 1.595 1.210 Vibration 8 0.751 1.509 1.032 Vibration 9 0.771 1.457 0.940 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.304 0.722 Vibration 12 0.851 1.259 0.668 Vibration 13 0.899 1.154 0.558 Vibration 14 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.154775D-48 -48.810298 -112.389865 Total V=0 0.107343D+17 16.030773 36.912218 Vib (Bot) 0.239386D-62 -62.620901 -144.189954 Vib (Bot) 1 0.275532D+01 0.440171 1.013532 Vib (Bot) 2 0.186357D+01 0.270347 0.622497 Vib (Bot) 3 0.123791D+01 0.092689 0.213424 Vib (Bot) 4 0.102972D+01 0.012720 0.029289 Vib (Bot) 5 0.770323D+00 -0.113327 -0.260945 Vib (Bot) 6 0.677058D+00 -0.169374 -0.389998 Vib (Bot) 7 0.545387D+00 -0.263295 -0.606259 Vib (Bot) 8 0.472977D+00 -0.325160 -0.748709 Vib (Bot) 9 0.436779D+00 -0.359738 -0.828327 Vib (Bot) 10 0.382998D+00 -0.416804 -0.959726 Vib (Bot) 11 0.352888D+00 -0.452363 -1.041604 Vib (Bot) 12 0.332613D+00 -0.478061 -1.100775 Vib (Bot) 13 0.290628D+00 -0.536662 -1.235710 Vib (Bot) 14 0.254331D+00 -0.594602 -1.369121 Vib (V=0) 0.166023D+03 2.220169 5.112129 Vib (V=0) 1 0.330031D+01 0.518555 1.194018 Vib (V=0) 2 0.242948D+01 0.385514 0.887679 Vib (V=0) 3 0.183507D+01 0.263653 0.607084 Vib (V=0) 4 0.164470D+01 0.216086 0.497555 Vib (V=0) 5 0.141837D+01 0.151789 0.349506 Vib (V=0) 6 0.134167D+01 0.127646 0.293915 Vib (V=0) 7 0.123990D+01 0.093386 0.215028 Vib (V=0) 8 0.118826D+01 0.074913 0.172493 Vib (V=0) 9 0.116391D+01 0.065919 0.151785 Vib (V=0) 10 0.112983D+01 0.053014 0.122068 Vib (V=0) 11 0.111199D+01 0.046100 0.106150 Vib (V=0) 12 0.110053D+01 0.041600 0.095788 Vib (V=0) 13 0.107833D+01 0.032751 0.075413 Vib (V=0) 14 0.106097D+01 0.025702 0.059181 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.755247D+06 5.878089 13.534801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010295 -0.000002962 -0.000000604 2 8 -0.000011705 0.000005360 0.000004259 3 8 0.000004262 0.000004333 -0.000009681 4 6 -0.000006715 -0.000001884 -0.000007091 5 6 -0.000012317 -0.000003995 0.000012144 6 6 0.000007757 0.000002765 -0.000002055 7 6 0.000006351 -0.000003106 -0.000009631 8 6 -0.000005604 -0.000008550 0.000009519 9 6 0.000006916 0.000006044 0.000007311 10 1 -0.000001052 -0.000000271 -0.000000176 11 1 0.000008085 0.000002155 -0.000004011 12 1 -0.000003119 -0.000001096 0.000001798 13 1 0.000000416 -0.000000700 -0.000000795 14 6 -0.000004821 -0.000002571 0.000003875 15 1 0.000000646 0.000000394 0.000000148 16 1 0.000000950 0.000000067 -0.000001020 17 6 0.000003979 0.000006118 -0.000005949 18 1 -0.000000314 -0.000000238 0.000000268 19 1 -0.000004009 -0.000001864 0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012317 RMS 0.000005385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028629 RMS 0.000006012 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04795 0.00337 0.01058 0.01284 0.01509 Eigenvalues --- 0.01743 0.01910 0.02283 0.02519 0.02657 Eigenvalues --- 0.02770 0.03339 0.03630 0.03705 0.05538 Eigenvalues --- 0.07265 0.10058 0.10610 0.10819 0.11072 Eigenvalues --- 0.11326 0.12108 0.12111 0.12987 0.15746 Eigenvalues --- 0.17071 0.17925 0.19038 0.19164 0.21519 Eigenvalues --- 0.27853 0.28833 0.29621 0.32265 0.33192 Eigenvalues --- 0.35197 0.36098 0.36156 0.36338 0.36500 Eigenvalues --- 0.36645 0.36734 0.36876 0.37444 0.38913 Eigenvalues --- 0.44485 0.51843 0.55282 0.58787 0.60770 Eigenvalues --- 0.89977 Eigenvectors required to have negative eigenvalues: R3 R2 D29 D37 D6 1 -0.76256 0.22351 -0.20136 0.19551 -0.18170 D38 D9 D17 R4 D31 1 0.17949 -0.16876 0.16541 0.15197 -0.15130 Angle between quadratic step and forces= 77.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051580 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80813 0.00001 0.00000 0.00003 0.00003 2.80816 R2 2.98429 0.00000 0.00000 0.00011 0.00011 2.98440 R3 3.42484 0.00001 0.00000 -0.00048 -0.00048 3.42436 R4 2.70726 0.00000 0.00000 0.00006 0.00006 2.70732 R5 2.59625 0.00001 0.00000 0.00000 0.00000 2.59625 R6 2.05030 0.00000 0.00000 0.00000 0.00000 2.05030 R7 2.80535 0.00000 0.00000 0.00002 0.00002 2.80537 R8 2.05108 0.00000 0.00000 0.00000 0.00000 2.05108 R9 2.80783 0.00000 0.00000 -0.00003 -0.00003 2.80780 R10 2.53773 0.00000 0.00000 -0.00001 -0.00001 2.53771 R11 2.76773 0.00000 0.00000 -0.00009 -0.00009 2.76764 R12 2.54836 0.00000 0.00000 0.00003 0.00003 2.54839 R13 2.68444 0.00000 0.00000 0.00000 0.00000 2.68444 R14 2.05347 0.00000 0.00000 0.00000 0.00000 2.05347 R15 2.05468 0.00000 0.00000 0.00000 0.00000 2.05467 R16 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R17 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R18 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R19 2.04946 0.00000 0.00000 0.00000 0.00000 2.04945 A1 1.99410 -0.00001 0.00000 -0.00008 -0.00008 1.99402 A2 2.07770 -0.00002 0.00000 0.00005 0.00005 2.07776 A3 2.02645 0.00000 0.00000 0.00000 0.00000 2.02645 A4 2.10363 0.00000 0.00000 0.00000 0.00000 2.10363 A5 2.12978 0.00000 0.00000 0.00001 0.00001 2.12979 A6 1.74907 0.00002 0.00000 0.00017 0.00017 1.74925 A7 1.81120 -0.00002 0.00000 0.00011 0.00011 1.81131 A8 1.71206 0.00000 0.00000 -0.00007 -0.00007 1.71199 A9 2.02690 0.00000 0.00000 -0.00012 -0.00012 2.02678 A10 2.06259 0.00000 0.00000 -0.00002 -0.00002 2.06257 A11 2.01805 0.00000 0.00000 0.00000 0.00000 2.01806 A12 1.98380 0.00000 0.00000 -0.00003 -0.00003 1.98377 A13 2.09917 0.00000 0.00000 0.00006 0.00006 2.09923 A14 2.19949 0.00000 0.00000 -0.00004 -0.00004 2.19945 A15 1.99530 0.00000 0.00000 0.00003 0.00003 1.99533 A16 2.16589 -0.00001 0.00000 -0.00010 -0.00010 2.16578 A17 2.11312 0.00000 0.00000 0.00004 0.00004 2.11316 A18 2.08422 0.00000 0.00000 0.00010 0.00010 2.08432 A19 2.03427 0.00000 0.00000 0.00004 0.00004 2.03432 A20 2.07618 0.00000 0.00000 0.00002 0.00002 2.07620 A21 2.07633 0.00000 0.00000 0.00002 0.00002 2.07635 A22 2.10898 0.00000 0.00000 0.00000 0.00000 2.10897 A23 2.08830 0.00000 0.00000 -0.00001 -0.00001 2.08829 A24 2.12912 0.00000 0.00000 -0.00004 -0.00004 2.12907 A25 2.11706 0.00000 0.00000 0.00002 0.00002 2.11708 A26 2.03693 0.00000 0.00000 0.00003 0.00003 2.03695 A27 2.11262 0.00000 0.00000 0.00002 0.00002 2.11264 A28 2.13327 0.00000 0.00000 -0.00004 -0.00004 2.13323 A29 2.03726 0.00000 0.00000 0.00003 0.00003 2.03729 D1 -1.54127 0.00003 0.00000 0.00012 0.00012 -1.54116 D2 -1.26137 0.00000 0.00000 0.00008 0.00008 -1.26129 D3 0.83877 0.00000 0.00000 0.00006 0.00006 0.83884 D4 2.91552 0.00000 0.00000 0.00008 0.00008 2.91560 D5 1.20945 -0.00001 0.00000 0.00010 0.00010 1.20955 D6 -0.72734 0.00000 0.00000 -0.00009 -0.00009 -0.72743 D7 3.04204 0.00000 0.00000 0.00012 0.00012 3.04216 D8 -1.70637 -0.00001 0.00000 0.00004 0.00004 -1.70633 D9 2.64002 0.00000 0.00000 -0.00015 -0.00015 2.63987 D10 0.12623 0.00000 0.00000 0.00006 0.00006 0.12628 D11 0.06653 0.00000 0.00000 0.00006 0.00006 0.06659 D12 -2.92626 0.00000 0.00000 -0.00003 -0.00003 -2.92629 D13 2.97867 0.00000 0.00000 0.00012 0.00012 2.97879 D14 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01410 D15 -1.13713 -0.00001 0.00000 0.00020 0.00020 -1.13693 D16 2.04294 -0.00001 0.00000 0.00036 0.00036 2.04329 D17 0.76325 0.00000 0.00000 0.00042 0.00042 0.76367 D18 -2.33987 0.00000 0.00000 0.00058 0.00058 -2.33929 D19 -2.99002 0.00001 0.00000 0.00022 0.00022 -2.98980 D20 0.19005 0.00001 0.00000 0.00037 0.00037 0.19042 D21 -0.16245 -0.00001 0.00000 -0.00067 -0.00067 -0.16312 D22 2.83724 0.00000 0.00000 -0.00092 -0.00092 2.83632 D23 2.93806 -0.00001 0.00000 -0.00083 -0.00083 2.93722 D24 -0.34543 0.00000 0.00000 -0.00109 -0.00109 -0.34652 D25 3.04982 0.00000 0.00000 -0.00015 -0.00015 3.04967 D26 -0.07761 0.00000 0.00000 -0.00019 -0.00019 -0.07780 D27 -0.04820 0.00000 0.00000 0.00002 0.00002 -0.04817 D28 3.10756 0.00000 0.00000 -0.00001 -0.00001 3.10754 D29 -0.47661 0.00001 0.00000 0.00062 0.00062 -0.47599 D30 3.10869 0.00000 0.00000 0.00023 0.00023 3.10893 D31 2.80214 0.00000 0.00000 0.00088 0.00088 2.80302 D32 0.10426 0.00000 0.00000 0.00049 0.00049 0.10475 D33 -3.10556 0.00000 0.00000 0.00003 0.00003 -3.10554 D34 0.02746 0.00000 0.00000 0.00009 0.00009 0.02755 D35 -0.11500 0.00000 0.00000 -0.00024 -0.00024 -0.11525 D36 3.01802 0.00000 0.00000 -0.00018 -0.00018 3.01784 D37 0.55242 0.00000 0.00000 -0.00031 -0.00031 0.55211 D38 -2.73618 0.00000 0.00000 -0.00021 -0.00021 -2.73639 D39 -3.04352 0.00000 0.00000 0.00010 0.00010 -3.04342 D40 -0.04893 0.00000 0.00000 0.00019 0.00019 -0.04874 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-1.530217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.486 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5792 -DE/DX = 0.0 ! ! R3 R(3,5) 1.8123 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4326 -DE/DX = 0.0 ! ! R5 R(4,9) 1.3739 -DE/DX = 0.0 ! ! R6 R(4,10) 1.085 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4845 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0854 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4858 -DE/DX = 0.0 ! ! R10 R(6,14) 1.3429 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4646 -DE/DX = 0.0 ! ! R12 R(7,17) 1.3485 -DE/DX = 0.0 ! ! R13 R(8,9) 1.4205 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0866 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0873 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0858 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0853 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0845 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2535 -DE/DX = 0.0 ! ! A2 A(1,3,5) 119.0436 -DE/DX = 0.0 ! ! A3 A(5,4,9) 116.107 -DE/DX = 0.0 ! ! A4 A(5,4,10) 120.5289 -DE/DX = 0.0 ! ! A5 A(9,4,10) 122.0276 -DE/DX = 0.0 ! ! A6 A(3,5,4) 100.2146 -DE/DX = 0.0 ! ! A7 A(3,5,6) 103.7742 -DE/DX = 0.0 ! ! A8 A(3,5,11) 98.0935 -DE/DX = 0.0 ! ! A9 A(4,5,6) 116.1327 -DE/DX = 0.0 ! ! A10 A(4,5,11) 118.1778 -DE/DX = 0.0 ! ! A11 A(6,5,11) 115.626 -DE/DX = 0.0 ! ! A12 A(5,6,7) 113.6634 -DE/DX = 0.0 ! ! A13 A(5,6,14) 120.2735 -DE/DX = 0.0 ! ! A14 A(7,6,14) 126.0217 -DE/DX = 0.0 ! ! A15 A(6,7,8) 114.3223 -DE/DX = 0.0 ! ! A16 A(6,7,17) 124.0961 -DE/DX = 0.0 ! ! A17 A(8,7,17) 121.0729 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.4168 -DE/DX = 0.0 ! ! A19 A(7,8,12) 116.5552 -DE/DX = 0.0 ! ! A20 A(9,8,12) 118.9565 -DE/DX = 0.0 ! ! A21 A(4,9,8) 118.9651 -DE/DX = 0.0 ! ! A22 A(4,9,13) 120.8354 -DE/DX = 0.0 ! ! A23 A(8,9,13) 119.6507 -DE/DX = 0.0 ! ! A24 A(6,14,15) 121.9894 -DE/DX = 0.0 ! ! A25 A(6,14,16) 121.2985 -DE/DX = 0.0 ! ! A26 A(15,14,16) 116.7074 -DE/DX = 0.0 ! ! A27 A(7,17,18) 121.0444 -DE/DX = 0.0 ! ! A28 A(7,17,19) 122.2276 -DE/DX = 0.0 ! ! A29 A(18,17,19) 116.7263 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -88.3084 -DE/DX = 0.0 ! ! D2 D(1,3,5,4) -72.2712 -DE/DX = 0.0 ! ! D3 D(1,3,5,6) 48.0582 -DE/DX = 0.0 ! ! D4 D(1,3,5,11) 167.0473 -DE/DX = 0.0 ! ! D5 D(9,4,5,3) 69.2964 -DE/DX = 0.0 ! ! D6 D(9,4,5,6) -41.6737 -DE/DX = 0.0 ! ! D7 D(9,4,5,11) 174.2963 -DE/DX = 0.0 ! ! D8 D(10,4,5,3) -97.7677 -DE/DX = 0.0 ! ! D9 D(10,4,5,6) 151.2622 -DE/DX = 0.0 ! ! D10 D(10,4,5,11) 7.2323 -DE/DX = 0.0 ! ! D11 D(5,4,9,8) 3.812 -DE/DX = 0.0 ! ! D12 D(5,4,9,13) -167.6624 -DE/DX = 0.0 ! ! D13 D(10,4,9,8) 170.6652 -DE/DX = 0.0 ! ! D14 D(10,4,9,13) -0.8092 -DE/DX = 0.0 ! ! D15 D(3,5,6,7) -65.1528 -DE/DX = 0.0 ! ! D16 D(3,5,6,14) 117.0516 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 43.7307 -DE/DX = 0.0 ! ! D18 D(4,5,6,14) -134.0648 -DE/DX = 0.0 ! ! D19 D(11,5,6,7) -171.3154 -DE/DX = 0.0 ! ! D20 D(11,5,6,14) 10.889 -DE/DX = 0.0 ! ! D21 D(5,6,7,8) -9.3078 -DE/DX = 0.0 ! ! D22 D(5,6,7,17) 162.5621 -DE/DX = 0.0 ! ! D23 D(14,6,7,8) 168.3382 -DE/DX = 0.0 ! ! D24 D(14,6,7,17) -19.792 -DE/DX = 0.0 ! ! D25 D(5,6,14,15) 174.7419 -DE/DX = 0.0 ! ! D26 D(5,6,14,16) -4.4468 -DE/DX = 0.0 ! ! D27 D(7,6,14,15) -2.7615 -DE/DX = 0.0 ! ! D28 D(7,6,14,16) 178.0499 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) -27.3078 -DE/DX = 0.0 ! ! D30 D(6,7,8,12) 178.115 -DE/DX = 0.0 ! ! D31 D(17,7,8,9) 160.551 -DE/DX = 0.0 ! ! D32 D(17,7,8,12) 5.9738 -DE/DX = 0.0 ! ! D33 D(6,7,17,18) -177.9358 -DE/DX = 0.0 ! ! D34 D(6,7,17,19) 1.5734 -DE/DX = 0.0 ! ! D35 D(8,7,17,18) -6.5893 -DE/DX = 0.0 ! ! D36 D(8,7,17,19) 172.9198 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) 31.6512 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) -156.7715 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) -174.3806 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -2.8033 -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,1.7465496559,0.2262513314,-0.37 2552625|O,1.5091881121,1.6278328337,-0.8054704225|O,0.9229250938,-0.85 10047163,-1.1819335826|C,-0.4148702414,-2.0543087893,0.5559477133|C,-0 .7400528446,-1.2954536444,-0.6148606877|C,-1.3965414349,0.0156516128,- 0.3828147924|C,-0.7818914021,0.8041139258,0.7163884001|C,0.2078559512, 0.0681669106,1.5062534806|C,0.1061887089,-1.3448729789,1.61081059|H,-0 .380077945,-3.1380640366,0.5182293706|H,-1.0648290365,-1.8329073123,-1 .5001432725|H,0.7035180525,0.6201476458,2.3002574837|H,0.5626834728,-1 .85600655,2.4549366784|C,-2.4717067379,0.3715618464,-1.1044414078|H,-3 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Job cpu time: 0 days 0 hours 8 minutes 56.0 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 15:11:28 2016.