Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11756. 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 15-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66477 -0.21969 0.95718 C -1.06477 1.12669 0.46828 H -1.08547 -2.35743 0.74911 C -1.44575 -1.36817 0.46653 C -2.32194 1.21678 -0.29382 C -3.01671 0.1218 -0.6575 C -2.55037 -1.20974 -0.28778 H -2.65435 2.21957 -0.56315 H -3.93774 0.18712 -1.23416 H -3.12975 -2.05966 -0.64641 S 2.28779 -0.40661 -0.43259 O 1.88692 -1.4501 -1.28712 O 2.38912 0.99791 -0.4672 C -0.31783 2.22432 0.67353 H 0.63654 2.21752 1.18414 H -0.59521 3.20693 0.31973 C 0.35809 -0.40981 1.80965 H 0.94054 0.39529 2.23398 H 0.64562 -1.38153 2.18184 Add virtual bond connecting atoms H15 and O13 Dist= 5.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 estimate D2E/DX2 ! ! R2 R(1,4) 1.473 estimate D2E/DX2 ! ! R3 R(1,17) 1.345 estimate D2E/DX2 ! ! R4 R(2,5) 1.4729 estimate D2E/DX2 ! ! R5 R(2,14) 1.3434 estimate D2E/DX2 ! ! R6 R(3,4) 1.0901 estimate D2E/DX2 ! ! R7 R(4,7) 1.3469 estimate D2E/DX2 ! ! R8 R(5,6) 1.3468 estimate D2E/DX2 ! ! R9 R(5,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,7) 1.4585 estimate D2E/DX2 ! ! R11 R(6,9) 1.0886 estimate D2E/DX2 ! ! R12 R(7,10) 1.0893 estimate D2E/DX2 ! ! R13 R(11,12) 1.4071 estimate D2E/DX2 ! ! R14 R(11,13) 1.4086 estimate D2E/DX2 ! ! R15 R(13,15) 2.6992 estimate D2E/DX2 ! ! R16 R(14,15) 1.0824 estimate D2E/DX2 ! ! R17 R(14,16) 1.0806 estimate D2E/DX2 ! ! R18 R(17,18) 1.0805 estimate D2E/DX2 ! ! R19 R(17,19) 1.0796 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.9858 estimate D2E/DX2 ! ! A2 A(2,1,17) 122.7415 estimate D2E/DX2 ! ! A3 A(4,1,17) 120.2726 estimate D2E/DX2 ! ! A4 A(1,2,5) 117.0669 estimate D2E/DX2 ! ! A5 A(1,2,14) 122.6773 estimate D2E/DX2 ! ! A6 A(5,2,14) 120.2413 estimate D2E/DX2 ! ! A7 A(1,4,3) 116.4871 estimate D2E/DX2 ! ! A8 A(1,4,7) 121.9812 estimate D2E/DX2 ! ! A9 A(3,4,7) 121.5313 estimate D2E/DX2 ! ! A10 A(2,5,6) 122.0257 estimate D2E/DX2 ! ! A11 A(2,5,8) 116.3798 estimate D2E/DX2 ! ! A12 A(6,5,8) 121.5877 estimate D2E/DX2 ! ! A13 A(5,6,7) 120.5874 estimate D2E/DX2 ! ! A14 A(5,6,9) 122.0523 estimate D2E/DX2 ! ! A15 A(7,6,9) 117.3602 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.7684 estimate D2E/DX2 ! ! A17 A(4,7,10) 121.922 estimate D2E/DX2 ! ! A18 A(6,7,10) 117.3096 estimate D2E/DX2 ! ! A19 A(12,11,13) 138.1629 estimate D2E/DX2 ! ! A20 A(11,13,15) 112.8788 estimate D2E/DX2 ! ! A21 A(2,14,15) 123.8597 estimate D2E/DX2 ! ! A22 A(2,14,16) 123.3819 estimate D2E/DX2 ! ! A23 A(15,14,16) 112.737 estimate D2E/DX2 ! ! A24 A(13,15,14) 106.6621 estimate D2E/DX2 ! ! A25 A(1,17,18) 123.6088 estimate D2E/DX2 ! ! A26 A(1,17,19) 123.2494 estimate D2E/DX2 ! ! A27 A(18,17,19) 113.0614 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 9.0254 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -169.5853 estimate D2E/DX2 ! ! D3 D(17,1,2,5) -170.9052 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 10.484 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 174.0659 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -6.1693 estimate D2E/DX2 ! ! D7 D(17,1,4,3) -6.0017 estimate D2E/DX2 ! ! D8 D(17,1,4,7) 173.7631 estimate D2E/DX2 ! ! D9 D(2,1,17,18) 2.4916 estimate D2E/DX2 ! ! D10 D(2,1,17,19) 179.0046 estimate D2E/DX2 ! ! D11 D(4,1,17,18) -177.4368 estimate D2E/DX2 ! ! D12 D(4,1,17,19) -0.9238 estimate D2E/DX2 ! ! D13 D(1,2,5,6) -6.6877 estimate D2E/DX2 ! ! D14 D(1,2,5,8) 174.2486 estimate D2E/DX2 ! ! D15 D(14,2,5,6) 171.9587 estimate D2E/DX2 ! ! D16 D(14,2,5,8) -7.105 estimate D2E/DX2 ! ! D17 D(1,2,14,15) 1.5208 estimate D2E/DX2 ! ! D18 D(1,2,14,16) 179.7173 estimate D2E/DX2 ! ! D19 D(5,2,14,15) -177.0472 estimate D2E/DX2 ! ! D20 D(5,2,14,16) 1.1493 estimate D2E/DX2 ! ! D21 D(1,4,7,6) 0.3211 estimate D2E/DX2 ! ! D22 D(1,4,7,10) -179.7215 estimate D2E/DX2 ! ! D23 D(3,4,7,6) -179.9258 estimate D2E/DX2 ! ! D24 D(3,4,7,10) 0.0315 estimate D2E/DX2 ! ! D25 D(2,5,6,7) 0.8524 estimate D2E/DX2 ! ! D26 D(2,5,6,9) -179.0244 estimate D2E/DX2 ! ! D27 D(8,5,6,7) 179.8677 estimate D2E/DX2 ! ! D28 D(8,5,6,9) -0.0091 estimate D2E/DX2 ! ! D29 D(5,6,7,4) 2.5494 estimate D2E/DX2 ! ! D30 D(5,6,7,10) -177.4099 estimate D2E/DX2 ! ! D31 D(9,6,7,4) -177.5682 estimate D2E/DX2 ! ! D32 D(9,6,7,10) 2.4726 estimate D2E/DX2 ! ! D33 D(12,11,13,15) 112.1794 estimate D2E/DX2 ! ! D34 D(11,13,15,14) -79.7508 estimate D2E/DX2 ! ! D35 D(2,14,15,13) 70.8184 estimate D2E/DX2 ! ! D36 D(16,14,15,13) -107.5488 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664772 -0.219692 0.957179 2 6 0 -1.064765 1.126694 0.468284 3 1 0 -1.085471 -2.357434 0.749113 4 6 0 -1.445750 -1.368174 0.466528 5 6 0 -2.321937 1.216776 -0.293822 6 6 0 -3.016709 0.121796 -0.657500 7 6 0 -2.550374 -1.209737 -0.287778 8 1 0 -2.654347 2.219565 -0.563153 9 1 0 -3.937743 0.187119 -1.234162 10 1 0 -3.129745 -2.059658 -0.646408 11 16 0 2.287785 -0.406607 -0.432590 12 8 0 1.886922 -1.450101 -1.287124 13 8 0 2.389122 0.997906 -0.467200 14 6 0 -0.317829 2.224319 0.673534 15 1 0 0.636535 2.217516 1.184141 16 1 0 -0.595206 3.206934 0.319733 17 6 0 0.358090 -0.409808 1.809650 18 1 0 0.940536 0.395288 2.233982 19 1 0 0.645622 -1.381532 2.181844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487201 0.000000 3 H 2.188657 3.495489 0.000000 4 C 1.472982 2.523791 1.090087 0.000000 5 C 2.524805 1.472889 3.923205 2.833338 0.000000 6 C 2.873223 2.467244 3.443083 2.439541 1.346830 7 C 2.466901 2.870117 2.130327 1.346950 2.437250 8 H 3.495682 2.187464 5.013216 3.923369 1.090239 9 H 3.959774 3.469168 4.306226 3.394306 2.134306 10 H 3.468870 3.957211 2.493031 2.133686 3.392918 11 S 3.268637 3.795020 4.071978 3.958827 4.889189 12 O 3.614131 4.293458 3.715459 3.766790 5.080687 13 O 3.582969 3.580650 4.981016 4.601785 4.719326 14 C 2.484756 1.343436 4.646229 3.771082 2.442820 15 H 2.772164 2.144007 4.907619 4.208094 3.455201 16 H 3.486107 2.137744 5.602403 4.655812 2.705324 17 C 1.345027 2.486889 2.646102 2.444643 3.775303 18 H 2.141364 2.770176 3.726529 3.453701 4.208131 19 H 2.137009 3.486102 2.449854 2.704870 4.656880 6 7 8 9 10 6 C 0.000000 7 C 1.458473 0.000000 8 H 2.130925 3.441911 0.000000 9 H 1.088627 2.184409 2.495635 0.000000 10 H 2.184409 1.089336 4.306354 2.458927 0.000000 11 S 5.335490 4.906503 5.598080 6.304937 5.668150 12 O 5.187763 4.554785 5.883341 6.050621 5.094019 13 O 5.479671 5.413363 5.190206 6.424549 6.311791 14 C 3.670995 4.207270 2.643621 4.570915 5.291652 15 H 4.596724 4.906016 3.725982 5.558302 5.985816 16 H 4.041873 4.868135 2.448356 4.765126 5.924045 17 C 4.214107 3.673997 4.649578 5.298613 4.573753 18 H 4.908692 4.595849 4.906642 5.989070 5.557931 19 H 4.871811 4.042640 5.602919 5.927647 4.765738 11 12 13 14 15 11 S 0.000000 12 O 1.407053 0.000000 13 O 1.408589 2.630061 0.000000 14 C 3.864519 4.712374 3.183229 0.000000 15 H 3.496637 4.595871 2.699247 1.082394 0.000000 16 H 4.683514 5.516423 3.795429 1.080576 1.800926 17 C 2.958272 3.606875 3.360178 2.947245 2.715074 18 H 3.093335 4.086477 3.123769 2.713639 2.124876 19 H 3.237660 3.685006 3.964713 4.025593 3.734788 16 17 18 19 16 H 0.000000 17 C 4.026096 0.000000 18 H 3.732051 1.080500 0.000000 19 H 5.105010 1.079560 1.801883 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662541 -0.087272 0.925002 2 6 0 -1.130998 1.080383 0.131971 3 1 0 -0.892443 -2.250608 1.164457 4 6 0 -1.308495 -1.382734 0.652611 5 6 0 -2.329136 0.886587 -0.702481 6 6 0 -2.903472 -0.321692 -0.857884 7 6 0 -2.361137 -1.493868 -0.180376 8 1 0 -2.719598 1.773085 -1.202763 9 1 0 -3.779796 -0.468215 -1.486929 10 1 0 -2.840919 -2.451747 -0.377682 11 16 0 2.393395 -0.282768 -0.218249 12 8 0 2.144664 -1.517129 -0.846170 13 8 0 2.383610 1.085544 -0.552540 14 6 0 -0.492876 2.262589 0.135456 15 1 0 0.416926 2.455186 0.689300 16 1 0 -0.820539 3.116785 -0.439550 17 6 0 0.303865 0.006094 1.855829 18 1 0 0.785272 0.934609 2.127099 19 1 0 0.639332 -0.832640 2.446962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5206763 0.6609122 0.5713157 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.252021981059 -0.164919329600 1.748001193640 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 C1 Shell 2 SP 3 bf 2 - 5 -1.252021981059 -0.164919329600 1.748001193640 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 C1 Shell 3 SP 1 bf 6 - 9 -1.252021981059 -0.164919329600 1.748001193640 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.252021981059 -0.164919329600 1.748001193640 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.137276075889 2.041628284271 0.249388592397 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 C2 Shell 6 SP 3 bf 17 - 20 -2.137276075889 2.041628284271 0.249388592397 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 C2 Shell 7 SP 1 bf 21 - 24 -2.137276075889 2.041628284271 0.249388592397 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.137276075889 2.041628284271 0.249388592397 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.686473740132 -4.253033525210 2.200505533388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.686473740132 -4.253033525210 2.200505533388 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -2.472696633483 -2.612988988233 1.233256735721 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 12 SP 3 bf 34 - 37 -2.472696633483 -2.612988988233 1.233256735721 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 13 SP 1 bf 38 - 41 -2.472696633483 -2.612988988233 1.233256735721 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -2.472696633483 -2.612988988233 1.233256735721 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -4.401428624357 1.675406321092 -1.327497293090 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 16 SP 3 bf 49 - 52 -4.401428624357 1.675406321092 -1.327497293090 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 17 SP 1 bf 53 - 56 -4.401428624357 1.675406321092 -1.327497293090 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -4.401428624357 1.675406321092 -1.327497293090 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -5.486767779624 -0.607910125586 -1.621166602042 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 20 SP 3 bf 64 - 67 -5.486767779624 -0.607910125586 -1.621166602042 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 21 SP 1 bf 68 - 71 -5.486767779624 -0.607910125586 -1.621166602042 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -5.486767779624 -0.607910125586 -1.621166602042 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -4.461902456615 -2.823002031444 -0.340860432469 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 24 SP 3 bf 79 - 82 -4.461902456615 -2.823002031444 -0.340860432469 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 25 SP 1 bf 83 - 86 -4.461902456615 -2.823002031444 -0.340860432469 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -4.461902456615 -2.823002031444 -0.340860432469 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -5.139295459920 3.350645058818 -2.272892301850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -5.139295459920 3.350645058818 -2.272892301850 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -7.142779581916 -0.884797545713 -2.809889519765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -7.142779581916 -0.884797545713 -2.809889519765 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.368558530142 -4.633130598345 -0.713714790189 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.368558530142 -4.633130598345 -0.713714790189 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 4.522860534393 -0.534354235486 -0.412430154871 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 S11 Shell 34 SP 6 bf 100 - 103 4.522860534393 -0.534354235486 -0.412430154871 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 S11 Shell 35 SP 3 bf 104 - 107 4.522860534393 -0.534354235486 -0.412430154871 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 S11 Shell 36 SP 1 bf 108 - 111 4.522860534393 -0.534354235486 -0.412430154871 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 4.522860534393 -0.534354235486 -0.412430154871 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 4.052826800445 -2.866958121069 -1.599029858461 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 O12 Shell 39 SP 3 bf 119 - 122 4.052826800445 -2.866958121069 -1.599029858461 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 O12 Shell 40 SP 1 bf 123 - 126 4.052826800445 -2.866958121069 -1.599029858461 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 4.052826800445 -2.866958121069 -1.599029858461 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 4.504370640435 2.051380257116 -1.044150074411 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 O13 Shell 43 SP 3 bf 134 - 137 4.504370640435 2.051380257116 -1.044150074411 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 O13 Shell 44 SP 1 bf 138 - 141 4.504370640435 2.051380257116 -1.044150074411 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 4.504370640435 2.051380257116 -1.044150074411 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 -0.931400560428 4.275673008719 0.255974069234 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 -0.931400560428 4.275673008719 0.255974069234 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 -0.931400560428 4.275673008719 0.255974069234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 -0.931400560428 4.275673008719 0.255974069234 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 0.787875190087 4.639628931506 1.302588807422 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 0.787875190087 4.639628931506 1.302588807422 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -1.550594642077 5.889869529159 -0.830628749755 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 -1.550594642077 5.889869529159 -0.830628749755 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 0.574222110383 0.011515512183 3.507008874683 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 0.574222110383 0.011515512183 3.507008874683 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 0.574222110383 0.011515512183 3.507008874683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 0.574222110383 0.011515512183 3.507008874683 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 1.483948872105 1.766155348748 4.019634524142 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 1.483948872105 1.766155348748 4.019634524142 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.208161821097 -1.573462427974 4.624087609082 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 1.208161821097 -1.573462427974 4.624087609082 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 664.5839725364 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.96D-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) = -858.168058162 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.05182 -19.19248 -19.19129 -10.21507 -10.21067 Alpha occ. eigenvalues -- -10.20048 -10.19906 -10.19818 -10.19761 -10.19522 Alpha occ. eigenvalues -- -10.19340 -8.09099 -6.05550 -6.05407 -6.04908 Alpha occ. eigenvalues -- -1.14275 -1.06238 -0.86305 -0.78877 -0.77652 Alpha occ. eigenvalues -- -0.70663 -0.65409 -0.60675 -0.59702 -0.56962 Alpha occ. eigenvalues -- -0.51001 -0.48965 -0.48279 -0.48212 -0.47940 Alpha occ. eigenvalues -- -0.47557 -0.43020 -0.42911 -0.41019 -0.39300 Alpha occ. eigenvalues -- -0.38068 -0.36924 -0.36303 -0.35610 -0.33626 Alpha occ. eigenvalues -- -0.30164 -0.28855 -0.27247 -0.20138 Alpha virt. eigenvalues -- -0.08716 -0.06748 0.01712 0.02656 0.04103 Alpha virt. eigenvalues -- 0.09432 0.10923 0.11631 0.14536 0.15720 Alpha virt. eigenvalues -- 0.16611 0.17070 0.18403 0.18951 0.20536 Alpha virt. eigenvalues -- 0.23377 0.28188 0.28912 0.32045 0.32362 Alpha virt. eigenvalues -- 0.32586 0.34561 0.35760 0.42132 0.46939 Alpha virt. eigenvalues -- 0.47695 0.48704 0.50451 0.51691 0.51759 Alpha virt. eigenvalues -- 0.55269 0.56275 0.57356 0.59437 0.60702 Alpha virt. eigenvalues -- 0.61206 0.62716 0.63778 0.64741 0.65929 Alpha virt. eigenvalues -- 0.66634 0.66855 0.69029 0.71535 0.74507 Alpha virt. eigenvalues -- 0.78344 0.79500 0.81058 0.81692 0.82366 Alpha virt. eigenvalues -- 0.83016 0.84053 0.84278 0.86376 0.89571 Alpha virt. eigenvalues -- 0.92588 0.93335 0.94155 0.95444 0.96047 Alpha virt. eigenvalues -- 0.97242 0.98239 1.00913 1.02723 1.05203 Alpha virt. eigenvalues -- 1.07793 1.10811 1.10968 1.14284 1.15297 Alpha virt. eigenvalues -- 1.19640 1.23747 1.24747 1.25085 1.30083 Alpha virt. eigenvalues -- 1.31412 1.35513 1.37921 1.39931 1.44813 Alpha virt. eigenvalues -- 1.46919 1.47956 1.49797 1.51268 1.55172 Alpha virt. eigenvalues -- 1.64720 1.70494 1.70824 1.72826 1.74188 Alpha virt. eigenvalues -- 1.74746 1.76989 1.79176 1.84627 1.85374 Alpha virt. eigenvalues -- 1.88124 1.91102 1.96061 1.96526 1.97203 Alpha virt. eigenvalues -- 1.98383 2.04575 2.05068 2.06377 2.11139 Alpha virt. eigenvalues -- 2.16606 2.17407 2.18319 2.19575 2.20376 Alpha virt. eigenvalues -- 2.26139 2.29766 2.31722 2.35128 2.35754 Alpha virt. eigenvalues -- 2.39132 2.50679 2.55563 2.59917 2.60526 Alpha virt. eigenvalues -- 2.66808 2.70243 2.77402 2.78327 2.80566 Alpha virt. eigenvalues -- 2.82836 2.83874 2.95173 3.17551 3.35431 Alpha virt. eigenvalues -- 3.66916 3.74659 3.94020 4.07049 4.10971 Alpha virt. eigenvalues -- 4.14205 4.16960 4.22059 4.36527 4.39814 Alpha virt. eigenvalues -- 4.70062 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.05182 -19.19248 -19.19129 -10.21507 -10.21067 1 1 C 1S 0.00001 -0.00002 -0.00002 0.99213 -0.03231 2 2S 0.00005 -0.00008 -0.00009 0.04983 -0.00194 3 2PX -0.00001 -0.00002 -0.00003 0.00008 0.00013 4 2PY -0.00001 -0.00001 -0.00001 0.00002 -0.00025 5 2PZ -0.00001 0.00003 0.00003 -0.00015 0.00016 6 3S -0.00027 0.00049 0.00048 -0.01968 0.00669 7 3PX -0.00007 -0.00020 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0.00181 27 4ZZ -0.01363 28 4XY 0.00968 29 4XZ 0.00642 30 4YZ 0.00938 31 3 H 1S 0.53098 32 2S 0.33115 33 4 C 1S 1.99190 34 2S 0.70943 35 2PX 0.69366 36 2PY 0.71977 37 2PZ 0.65656 38 3S 0.52220 39 3PX 0.28074 40 3PY 0.23570 41 3PZ 0.34042 42 4XX -0.00670 43 4YY 0.00602 44 4ZZ -0.01133 45 4XY 0.00939 46 4XZ 0.00517 47 4YZ 0.00795 48 5 C 1S 1.99190 49 2S 0.71052 50 2PX 0.67480 51 2PY 0.76584 52 2PZ 0.62559 53 3S 0.52567 54 3PX 0.28740 55 3PY 0.21741 56 3PZ 0.35409 57 4XX -0.00685 58 4YY 0.00869 59 4ZZ -0.01421 60 4XY 0.00894 61 4XZ 0.00547 62 4YZ 0.00866 63 6 C 1S 1.99189 64 2S 0.70947 65 2PX 0.68513 66 2PY 0.75482 67 2PZ 0.63285 68 3S 0.51951 69 3PX 0.30576 70 3PY 0.17874 71 3PZ 0.34787 72 4XX -0.00120 73 4YY 0.00041 74 4ZZ -0.01266 75 4XY 0.00893 76 4XZ 0.00643 77 4YZ 0.00817 78 7 C 1S 1.99190 79 2S 0.71153 80 2PX 0.69109 81 2PY 0.73371 82 2PZ 0.64296 83 3S 0.52114 84 3PX 0.27535 85 3PY 0.22968 86 3PZ 0.32214 87 4XX -0.00655 88 4YY 0.00828 89 4ZZ -0.01306 90 4XY 0.01005 91 4XZ 0.00507 92 4YZ 0.00649 93 8 H 1S 0.53129 94 2S 0.33340 95 9 H 1S 0.53171 96 2S 0.33181 97 10 H 1S 0.53148 98 2S 0.32956 99 11 S 1S 1.99865 100 2S 1.98968 101 2PX 1.98826 102 2PY 1.98803 103 2PZ 1.98975 104 3S 1.45177 105 3PX 0.77060 106 3PY 0.79481 107 3PZ 0.92633 108 4S 0.58263 109 4PX 0.22485 110 4PY 0.01445 111 4PZ 0.18621 112 5XX 0.01482 113 5YY 0.10876 114 5ZZ 0.02097 115 5XY 0.10813 116 5XZ 0.01464 117 5YZ 0.12863 118 12 O 1S 1.99276 119 2S 0.94490 120 2PX 0.89852 121 2PY 0.90412 122 2PZ 1.05383 123 3S 0.92226 124 3PX 0.60424 125 3PY 0.42265 126 3PZ 0.60975 127 4XX -0.00431 128 4YY 0.01465 129 4ZZ -0.00302 130 4XY 0.00959 131 4XZ 0.00235 132 4YZ 0.00838 133 13 O 1S 1.99275 134 2S 0.94371 135 2PX 0.89063 136 2PY 0.92580 137 2PZ 1.03931 138 3S 0.92740 139 3PX 0.61590 140 3PY 0.37805 141 3PZ 0.64993 142 4XX -0.00563 143 4YY 0.01724 144 4ZZ -0.00684 145 4XY 0.01157 146 4XZ 0.00063 147 4YZ 0.00969 148 14 C 1S 1.99172 149 2S 0.70659 150 2PX 0.69428 151 2PY 0.74610 152 2PZ 0.62131 153 3S 0.62062 154 3PX 0.34439 155 3PY 0.29265 156 3PZ 0.39284 157 4XX -0.00044 158 4YY 0.00651 159 4ZZ -0.01299 160 4XY 0.00679 161 4XZ 0.00543 162 4YZ 0.00760 163 15 H 1S 0.53022 164 2S 0.30530 165 16 H 1S 0.53007 166 2S 0.31457 167 17 C 1S 1.99188 168 2S 0.70144 169 2PX 0.66497 170 2PY 0.73800 171 2PZ 0.66520 172 3S 0.64190 173 3PX 0.35971 174 3PY 0.32021 175 3PZ 0.36649 176 4XX -0.00987 177 4YY 0.00958 178 4ZZ -0.00784 179 4XY 0.00729 180 4XZ 0.00498 181 4YZ 0.00747 182 18 H 1S 0.53074 183 2S 0.30538 184 19 H 1S 0.52932 185 2S 0.30872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.666810 0.403439 -0.041737 0.404295 -0.014100 -0.034024 2 C 0.403439 4.630574 0.004360 -0.013132 0.404044 -0.014189 3 H -0.041737 0.004360 0.588288 0.357053 0.000300 0.004513 4 C 0.404295 -0.013132 0.357053 5.026303 -0.059715 -0.023924 5 C -0.014100 0.404044 0.000300 -0.059715 5.027128 0.579335 6 C -0.034024 -0.014189 0.004513 -0.023924 0.579335 4.909386 7 C -0.012826 -0.033014 -0.042154 0.580219 -0.022737 0.435171 8 H 0.004473 -0.041384 0.000016 0.000301 0.356237 -0.043329 9 H 0.000705 0.003399 -0.000181 0.004552 -0.036329 0.357243 10 H 0.003433 0.000709 -0.005799 -0.036128 0.004536 -0.042134 11 S 0.002884 -0.001238 0.000138 -0.001425 0.000039 0.000045 12 O -0.000255 -0.000073 0.000109 0.001144 -0.000005 -0.000004 13 O -0.001764 0.000765 -0.000001 -0.000033 -0.000021 -0.000001 14 C -0.063527 0.575112 -0.000127 0.012114 -0.083975 0.008716 15 H -0.011768 -0.010806 -0.000009 -0.000100 0.004954 -0.000254 16 H 0.004268 -0.019768 0.000002 -0.000178 -0.007714 0.000175 17 C 0.555617 -0.067299 -0.009217 -0.088083 0.012210 -0.000637 18 H -0.013889 -0.010941 0.000010 0.005043 -0.000080 0.000017 19 H -0.020813 0.004211 0.006566 -0.007449 -0.000168 0.000018 7 8 9 10 11 12 1 C -0.012826 0.004473 0.000705 0.003433 0.002884 -0.000255 2 C -0.033014 -0.041384 0.003399 0.000709 -0.001238 -0.000073 3 H -0.042154 0.000016 -0.000181 -0.005799 0.000138 0.000109 4 C 0.580219 0.000301 0.004552 -0.036128 -0.001425 0.001144 5 C -0.022737 0.356237 -0.036329 0.004536 0.000039 -0.000005 6 C 0.435171 -0.043329 0.357243 -0.042134 0.000045 -0.000004 7 C 4.898147 0.004572 -0.042245 0.356805 -0.000207 0.000030 8 H 0.004572 0.592531 -0.005839 -0.000181 0.000000 0.000000 9 H -0.042245 -0.005839 0.587059 -0.004633 0.000000 0.000000 10 H 0.356805 -0.000181 -0.004633 0.584652 -0.000001 0.000000 11 S -0.000207 0.000000 0.000000 -0.000001 14.938580 0.185078 12 O 0.000030 0.000000 0.000000 0.000000 0.185078 8.201049 13 O 0.000005 0.000000 0.000000 0.000000 0.165223 -0.003494 14 C -0.000668 -0.009255 -0.000212 0.000007 -0.000471 -0.000001 15 H 0.000019 0.000010 0.000003 0.000000 -0.000224 0.000004 16 H 0.000021 0.006683 -0.000015 0.000000 0.000003 0.000000 17 C 0.008733 -0.000132 0.000008 -0.000213 0.018232 -0.003008 18 H -0.000255 -0.000009 0.000000 0.000003 -0.003459 0.000102 19 H 0.000174 0.000002 0.000000 -0.000015 -0.001219 -0.000002 13 14 15 16 17 18 1 C -0.001764 -0.063527 -0.011768 0.004268 0.555617 -0.013889 2 C 0.000765 0.575112 -0.010806 -0.019768 -0.067299 -0.010941 3 H -0.000001 -0.000127 -0.000009 0.000002 -0.009217 0.000010 4 C -0.000033 0.012114 -0.000100 -0.000178 -0.088083 0.005043 5 C -0.000021 -0.083975 0.004954 -0.007714 0.012210 -0.000080 6 C -0.000001 0.008716 -0.000254 0.000175 -0.000637 0.000017 7 C 0.000005 -0.000668 0.000019 0.000021 0.008733 -0.000255 8 H 0.000000 -0.009255 0.000010 0.006683 -0.000132 -0.000009 9 H 0.000000 -0.000212 0.000003 -0.000015 0.000008 0.000000 10 H 0.000000 0.000007 0.000000 0.000000 -0.000213 0.000003 11 S 0.165223 -0.000471 -0.000224 0.000003 0.018232 -0.003459 12 O -0.003494 -0.000001 0.000004 0.000000 -0.003008 0.000102 13 O 8.225977 0.002267 0.003114 -0.000003 -0.002318 0.000317 14 C 0.002267 5.313444 0.344702 0.355209 -0.037005 0.006899 15 H 0.003114 0.344702 0.535449 -0.041804 0.006503 0.005820 16 H -0.000003 0.355209 -0.041804 0.547720 0.000183 -0.000146 17 C -0.002318 -0.037005 0.006503 0.000183 5.364472 0.346820 18 H 0.000317 0.006899 0.005820 -0.000146 0.346820 0.541756 19 H 0.000097 0.000184 -0.000093 0.000002 0.356528 -0.041885 19 1 C -0.020813 2 C 0.004211 3 H 0.006566 4 C -0.007449 5 C -0.000168 6 C 0.000018 7 C 0.000174 8 H 0.000002 9 H 0.000000 10 H -0.000015 11 S -0.001219 12 O -0.000002 13 O 0.000097 14 C 0.000184 15 H -0.000093 16 H 0.000002 17 C 0.356528 18 H -0.041885 19 H 0.541908 Mulliken charges: 1 1 C 0.168780 2 C 0.185230 3 H 0.137868 4 C -0.160857 5 C -0.163938 6 C -0.136122 7 C -0.129789 8 H 0.135305 9 H 0.136485 10 H 0.138959 11 S 0.698023 12 O -0.380676 13 O -0.390131 14 C -0.423413 15 H 0.164479 16 H 0.155361 17 C -0.461395 18 H 0.163877 19 H 0.161954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168780 2 C 0.185230 4 C -0.022989 5 C -0.028633 6 C 0.000363 7 C 0.009170 11 S 0.698023 12 O -0.380676 13 O -0.390131 14 C -0.103573 17 C -0.135564 Electronic spatial extent (au): = 2065.7078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2836 Y= 0.2121 Z= 0.8656 Tot= 1.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3832 YY= -68.0212 ZZ= -69.7711 XY= 1.1804 XZ= 5.7886 YZ= -1.8482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0087 YY= 0.3706 ZZ= -1.3793 XY= 1.1804 XZ= 5.7886 YZ= -1.8482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.6674 YYY= 3.1192 ZZZ= -4.5352 XYY= -6.8425 XXY= -7.9302 XXZ= -14.1186 XZZ= 11.6576 YZZ= -0.9991 YYZ= 1.4375 XYZ= 1.1549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1588.7938 YYYY= -631.6315 ZZZZ= -364.9458 XXXY= 4.3885 XXXZ= 27.1140 YYYX= 9.3674 YYYZ= -12.7199 ZZZX= -1.8397 ZZZY= -2.4589 XXYY= -389.2985 XXZZ= -330.7649 YYZZ= -171.1158 XXYZ= 3.5758 YYXZ= 18.2240 ZZXY= -0.5125 N-N= 6.645839725364D+02 E-N=-3.345658706614D+03 KE= 8.528614915044D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.051817 120.981008 2 O -19.192480 29.027123 3 O -19.191288 29.027339 4 O -10.215069 15.881680 5 O -10.210670 15.881231 6 O -10.200480 15.877707 7 O -10.199062 15.876861 8 O -10.198181 15.882762 9 O -10.197606 15.884940 10 O -10.195221 15.879292 11 O -10.193395 15.878682 12 O -8.090988 18.516169 13 O -6.055497 17.488782 14 O -6.054072 17.527223 15 O -6.049081 17.528916 16 O -1.142746 2.860588 17 O -1.062383 3.011846 18 O -0.863049 1.485501 19 O -0.788769 1.567082 20 O -0.776524 1.591469 21 O -0.706631 1.639674 22 O -0.654089 1.439246 23 O -0.606753 3.111651 24 O -0.597020 1.341214 25 O -0.569616 1.452250 26 O -0.510013 1.077618 27 O -0.489654 1.374638 28 O -0.482792 1.837107 29 O -0.482125 2.654341 30 O -0.479398 1.934028 31 O -0.475567 1.533718 32 O -0.430197 1.315892 33 O -0.429109 1.299494 34 O -0.410188 1.163866 35 O -0.392999 1.309919 36 O -0.380682 0.983038 37 O -0.369236 2.219264 38 O -0.363033 2.298604 39 O -0.356098 1.477432 40 O -0.336264 1.376959 41 O -0.301636 1.396643 42 O -0.288555 1.142733 43 O -0.272474 2.117069 44 O -0.201382 1.278148 45 V -0.087161 2.150151 46 V -0.067475 1.824887 47 V 0.017125 1.570330 48 V 0.026557 2.146278 49 V 0.041033 1.672520 50 V 0.094322 0.938275 51 V 0.109226 1.085236 52 V 0.116312 0.997697 53 V 0.145361 1.215342 54 V 0.157201 1.440940 55 V 0.166107 1.200118 56 V 0.170696 1.463224 57 V 0.184035 1.302573 58 V 0.189513 1.258669 59 V 0.205360 1.287119 60 V 0.233773 1.797519 61 V 0.281882 1.722674 62 V 0.289118 2.051727 63 V 0.320447 1.891407 64 V 0.323616 1.692351 65 V 0.325862 1.670067 66 V 0.345605 1.609613 67 V 0.357598 1.995157 68 V 0.421323 1.683952 69 V 0.469388 2.117951 70 V 0.476945 2.688427 71 V 0.487044 2.400782 72 V 0.504506 2.483791 73 V 0.516914 1.945896 74 V 0.517593 2.000895 75 V 0.552691 2.052334 76 V 0.562748 2.193500 77 V 0.573556 2.180876 78 V 0.594372 1.731885 79 V 0.607021 2.251763 80 V 0.612058 2.147212 81 V 0.627157 2.058347 82 V 0.637781 2.190453 83 V 0.647411 2.334304 84 V 0.659286 2.345065 85 V 0.666336 2.393486 86 V 0.668549 2.287699 87 V 0.690287 2.402983 88 V 0.715350 2.676093 89 V 0.745072 2.352871 90 V 0.783441 2.510588 91 V 0.795004 2.556104 92 V 0.810584 2.559644 93 V 0.816916 2.546989 94 V 0.823660 2.875895 95 V 0.830161 2.617755 96 V 0.840531 2.643934 97 V 0.842779 2.755060 98 V 0.863756 2.668170 99 V 0.895707 2.573423 100 V 0.925877 2.953478 101 V 0.933354 2.642619 102 V 0.941547 2.676293 103 V 0.954440 2.499324 104 V 0.960474 2.818705 105 V 0.972424 2.837752 106 V 0.982392 2.966766 107 V 1.009132 2.812989 108 V 1.027230 2.479577 109 V 1.052032 2.352937 110 V 1.077934 2.244604 111 V 1.108106 4.195452 112 V 1.109679 2.486643 113 V 1.142835 2.523437 114 V 1.152970 2.770193 115 V 1.196398 2.736330 116 V 1.237471 3.755842 117 V 1.247470 2.637795 118 V 1.250851 2.631109 119 V 1.300831 2.507128 120 V 1.314124 2.559956 121 V 1.355128 2.554549 122 V 1.379213 2.556487 123 V 1.399313 2.590618 124 V 1.448132 2.618782 125 V 1.469195 2.665373 126 V 1.479564 2.642076 127 V 1.497972 2.704463 128 V 1.512678 2.759924 129 V 1.551722 2.808684 130 V 1.647203 2.790928 131 V 1.704937 2.961813 132 V 1.708242 2.915083 133 V 1.728262 3.117399 134 V 1.741880 2.813449 135 V 1.747455 2.855242 136 V 1.769892 2.871878 137 V 1.791757 2.915490 138 V 1.846273 3.011699 139 V 1.853739 3.026665 140 V 1.881242 3.262306 141 V 1.911024 3.403825 142 V 1.960614 3.366709 143 V 1.965263 3.483312 144 V 1.972028 3.429296 145 V 1.983828 3.404299 146 V 2.045754 3.267640 147 V 2.050678 3.539983 148 V 2.063767 3.466262 149 V 2.111394 3.466665 150 V 2.166060 3.504315 151 V 2.174066 3.582835 152 V 2.183192 3.686241 153 V 2.195754 3.433915 154 V 2.203765 3.729651 155 V 2.261392 3.524718 156 V 2.297659 3.599248 157 V 2.317221 3.751398 158 V 2.351283 3.619699 159 V 2.357543 3.794324 160 V 2.391317 3.833257 161 V 2.506791 3.988633 162 V 2.555633 4.094493 163 V 2.599174 4.109642 164 V 2.605255 3.913051 165 V 2.668078 4.493248 166 V 2.702432 4.262854 167 V 2.774020 4.644281 168 V 2.783273 4.742460 169 V 2.805660 5.133691 170 V 2.828358 4.621477 171 V 2.838740 4.686185 172 V 2.951729 4.841598 173 V 3.175510 4.952075 174 V 3.354305 5.190596 175 V 3.669164 10.070182 176 V 3.746590 10.349554 177 V 3.940199 12.774470 178 V 4.070489 10.176300 179 V 4.109710 10.165318 180 V 4.142050 10.169634 181 V 4.169597 10.083083 182 V 4.220588 10.282047 183 V 4.365269 10.170534 184 V 4.398139 10.161703 185 V 4.700615 10.410289 Total kinetic energy from orbitals= 8.528614915044D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014874798 -0.005674374 -0.008537205 2 6 -0.011795984 -0.004700826 -0.004896389 3 1 -0.002083128 0.001463285 -0.000410617 4 6 0.010127258 0.001336694 0.006281862 5 6 0.006545596 0.006805772 0.003559983 6 6 -0.002099094 -0.008535905 0.000472438 7 6 -0.006016579 0.005375896 -0.005441304 8 1 0.000170253 -0.002481386 -0.000862408 9 1 0.001605438 0.002940434 0.000631434 10 1 0.002845028 -0.000449047 0.002306036 11 16 0.051291540 -0.052006686 0.124480254 12 8 -0.036714361 -0.034950613 -0.083032398 13 8 -0.011476152 0.086515806 -0.042392817 14 6 0.009704082 0.010356954 0.002341299 15 1 0.000705587 -0.003456232 0.001286743 16 1 -0.006415240 0.001815362 -0.003568347 17 6 0.011744476 -0.002073433 0.009331012 18 1 -0.000990669 0.004712690 0.000367350 19 1 -0.002273254 -0.006994391 -0.001916927 ------------------------------------------------------------------- Cartesian Forces: Max 0.124480254 RMS 0.026906390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.116500439 RMS 0.019079561 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00335 0.01053 0.01457 0.01599 Eigenvalues --- 0.01619 0.01782 0.01852 0.02000 0.02074 Eigenvalues --- 0.02112 0.02181 0.02432 0.02816 0.02825 Eigenvalues --- 0.02837 0.05151 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22359 0.24353 0.24992 Eigenvalues --- 0.25000 0.25000 0.25000 0.32862 0.34077 Eigenvalues --- 0.34785 0.34803 0.34890 0.34972 0.35079 Eigenvalues --- 0.35707 0.35925 0.35934 0.36047 0.36590 Eigenvalues --- 0.53083 0.54798 0.56093 0.56442 1.17087 Eigenvalues --- 1.17986 RFO step: Lambda=-6.11389016D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.743 Iteration 1 RMS(Cart)= 0.11905853 RMS(Int)= 0.01079604 Iteration 2 RMS(Cart)= 0.02642955 RMS(Int)= 0.00115480 Iteration 3 RMS(Cart)= 0.00111999 RMS(Int)= 0.00001865 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00001863 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81040 0.00614 0.00000 0.01137 0.01137 2.82177 R2 2.78353 -0.00759 0.00000 -0.01363 -0.01364 2.76990 R3 2.54173 0.01200 0.00000 0.01433 0.01433 2.55606 R4 2.78336 -0.00589 0.00000 -0.01059 -0.01059 2.77277 R5 2.53873 0.01057 0.00000 0.01256 0.01256 2.55128 R6 2.05997 -0.00212 0.00000 -0.00385 -0.00385 2.05611 R7 2.54537 0.00322 0.00000 0.00391 0.00391 2.54927 R8 2.54514 0.00236 0.00000 0.00286 0.00286 2.54800 R9 2.06025 -0.00212 0.00000 -0.00385 -0.00385 2.05640 R10 2.75611 -0.00375 0.00000 -0.00636 -0.00636 2.74976 R11 2.05721 -0.00152 0.00000 -0.00274 -0.00274 2.05447 R12 2.05855 -0.00192 0.00000 -0.00348 -0.00348 2.05506 R13 2.65895 0.08681 0.00000 0.05197 0.05197 2.71092 R14 2.66185 0.08667 0.00000 0.05227 0.05227 2.71412 R15 5.10084 0.00279 0.00000 0.02681 0.02681 5.12765 R16 2.04543 0.00354 0.00000 0.00629 0.00629 2.05172 R17 2.04199 0.00447 0.00000 0.00789 0.00789 2.04989 R18 2.04185 0.00312 0.00000 0.00552 0.00552 2.04736 R19 2.04007 0.00503 0.00000 0.00886 0.00886 2.04894 A1 2.04179 0.00045 0.00000 0.00087 0.00087 2.04265 A2 2.14224 0.00546 0.00000 0.01314 0.01313 2.15538 A3 2.09915 -0.00591 0.00000 -0.01401 -0.01401 2.08515 A4 2.04320 -0.00079 0.00000 -0.00211 -0.00212 2.04109 A5 2.14112 0.00870 0.00000 0.02093 0.02093 2.16205 A6 2.09861 -0.00790 0.00000 -0.01874 -0.01874 2.07986 A7 2.03308 0.00130 0.00000 0.00432 0.00432 2.03740 A8 2.12897 -0.00018 0.00000 -0.00054 -0.00055 2.12843 A9 2.12112 -0.00112 0.00000 -0.00380 -0.00380 2.11732 A10 2.12975 0.00045 0.00000 0.00106 0.00106 2.13081 A11 2.03121 0.00103 0.00000 0.00368 0.00368 2.03489 A12 2.12211 -0.00149 0.00000 -0.00481 -0.00481 2.11729 A13 2.10465 -0.00025 0.00000 -0.00057 -0.00057 2.10408 A14 2.13021 -0.00301 0.00000 -0.01025 -0.01026 2.11996 A15 2.04832 0.00326 0.00000 0.01082 0.01082 2.05914 A16 2.10781 0.00027 0.00000 0.00084 0.00084 2.10864 A17 2.12794 -0.00336 0.00000 -0.01126 -0.01126 2.11668 A18 2.04744 0.00309 0.00000 0.01042 0.01042 2.05786 A19 2.41140 -0.11650 0.00000 -0.27820 -0.27820 2.13319 A20 1.97011 0.00880 0.00000 0.02956 0.02956 1.99966 A21 2.16176 0.00672 0.00000 0.02261 0.02260 2.18436 A22 2.15342 -0.00949 0.00000 -0.03183 -0.03185 2.12157 A23 1.96763 0.00280 0.00000 0.00946 0.00944 1.97708 A24 1.86161 0.00648 0.00000 0.01549 0.01549 1.87709 A25 2.15738 -0.00095 0.00000 -0.00322 -0.00322 2.15416 A26 2.15111 -0.00530 0.00000 -0.01784 -0.01785 2.13326 A27 1.97329 0.00621 0.00000 0.02082 0.02081 1.99411 D1 0.15752 0.00040 0.00000 0.00341 0.00342 0.16095 D2 -2.95982 0.00011 0.00000 -0.00021 -0.00025 -2.96008 D3 -2.98286 0.00064 0.00000 0.00595 0.00598 -2.97688 D4 0.18298 0.00035 0.00000 0.00232 0.00231 0.18529 D5 3.03802 0.00042 0.00000 0.00355 0.00354 3.04157 D6 -0.10768 -0.00017 0.00000 -0.00200 -0.00202 -0.10969 D7 -0.10475 0.00020 0.00000 0.00110 0.00111 -0.10364 D8 3.03274 -0.00039 0.00000 -0.00445 -0.00445 3.02829 D9 0.04349 0.00100 0.00000 0.00805 0.00805 0.05154 D10 3.12422 0.00046 0.00000 0.00351 0.00351 3.12773 D11 -3.09686 0.00125 0.00000 0.01066 0.01066 -3.08620 D12 -0.01612 0.00070 0.00000 0.00612 0.00612 -0.01000 D13 -0.11672 -0.00015 0.00000 -0.00185 -0.00184 -0.11856 D14 3.04121 0.00029 0.00000 0.00229 0.00231 3.04352 D15 3.00125 0.00037 0.00000 0.00226 0.00223 3.00347 D16 -0.12401 0.00082 0.00000 0.00640 0.00637 -0.11763 D17 0.02654 0.00150 0.00000 0.01258 0.01262 0.03916 D18 3.13666 0.00267 0.00000 0.02268 0.02264 -3.12388 D19 -3.09006 0.00110 0.00000 0.00860 0.00863 -3.08143 D20 0.02006 0.00226 0.00000 0.01869 0.01865 0.03871 D21 0.00561 -0.00008 0.00000 -0.00076 -0.00076 0.00485 D22 -3.13673 0.00036 0.00000 0.00313 0.00310 -3.13363 D23 -3.14030 -0.00069 0.00000 -0.00657 -0.00655 3.13634 D24 0.00055 -0.00025 0.00000 -0.00268 -0.00269 -0.00214 D25 0.01488 0.00001 0.00000 -0.00066 -0.00067 0.01420 D26 -3.12457 0.00025 0.00000 0.00186 0.00184 -3.12273 D27 3.13928 -0.00043 0.00000 -0.00493 -0.00493 3.13435 D28 -0.00016 -0.00020 0.00000 -0.00241 -0.00242 -0.00258 D29 0.04450 0.00032 0.00000 0.00248 0.00249 0.04699 D30 -3.09639 -0.00010 0.00000 -0.00123 -0.00123 -3.09762 D31 -3.09915 0.00009 0.00000 0.00005 0.00005 -3.09910 D32 0.04315 -0.00033 0.00000 -0.00365 -0.00368 0.03947 D33 1.95790 -0.00525 0.00000 -0.03460 -0.03460 1.92330 D34 -1.39191 -0.00622 0.00000 -0.07281 -0.07281 -1.46473 D35 1.23601 0.00566 0.00000 0.06453 0.06461 1.30062 D36 -1.87708 0.00481 0.00000 0.05610 0.05602 -1.82106 Item Value Threshold Converged? Maximum Force 0.116500 0.000450 NO RMS Force 0.019080 0.000300 NO Maximum Displacement 0.501759 0.001800 NO RMS Displacement 0.131622 0.001200 NO Predicted change in Energy=-3.176749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714715 -0.253578 0.999622 2 6 0 -1.063282 1.095681 0.463251 3 1 0 -1.207903 -2.375548 0.853994 4 6 0 -1.524736 -1.384143 0.536849 5 6 0 -2.305642 1.203174 -0.310000 6 6 0 -3.035086 0.120606 -0.647623 7 6 0 -2.617391 -1.210822 -0.235103 8 1 0 -2.602928 2.203781 -0.617547 9 1 0 -3.945057 0.210367 -1.235713 10 1 0 -3.214734 -2.057085 -0.566253 11 16 0 2.539558 -0.355630 -0.458720 12 8 0 2.083292 -1.184581 -1.536965 13 8 0 2.487615 1.078360 -0.520282 14 6 0 -0.295872 2.193637 0.631460 15 1 0 0.664312 2.213637 1.137862 16 1 0 -0.593701 3.160013 0.238898 17 6 0 0.291046 -0.470814 1.877578 18 1 0 0.896819 0.322282 2.299284 19 1 0 0.518369 -1.458166 2.263660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493216 0.000000 3 H 2.183391 3.496145 0.000000 4 C 1.465766 2.523467 1.088048 0.000000 5 C 2.523547 1.467287 3.920097 2.832168 0.000000 6 C 2.870114 2.464310 3.438639 2.438934 1.348344 7 C 2.461918 2.867562 2.128233 1.349017 2.435195 8 H 3.495598 2.183236 5.008172 3.920246 1.088200 9 H 3.955639 3.460475 4.306488 3.397409 2.128448 10 H 3.457557 3.953298 2.479091 2.127388 3.394319 11 S 3.567558 3.992091 4.454969 4.309000 5.091950 12 O 3.889715 4.370513 4.238756 4.166340 5.144858 13 O 3.786698 3.684630 5.241657 4.824977 4.799491 14 C 2.509947 1.350081 4.664630 3.784121 2.430337 15 H 2.829837 2.165527 4.964513 4.254077 3.455137 16 H 3.499422 2.128921 5.603394 4.648113 2.657302 17 C 1.352609 2.507675 2.631080 2.434911 3.785568 18 H 2.148900 2.794845 3.714431 3.447026 4.223753 19 H 2.137597 3.502175 2.410137 2.676123 4.656340 6 7 8 9 10 6 C 0.000000 7 C 1.455109 0.000000 8 H 2.127742 3.435985 0.000000 9 H 1.087176 2.187166 2.481358 0.000000 10 H 2.186603 1.087493 4.304872 2.474446 0.000000 11 S 5.598137 5.232158 5.746388 6.555478 6.001533 12 O 5.356513 4.877699 5.855509 6.194967 5.456430 13 O 5.606579 5.602032 5.214370 6.530277 6.507681 14 C 3.665625 4.210787 2.623476 4.553706 5.293667 15 H 4.610237 4.937766 3.708964 5.558168 6.015819 16 H 3.998034 4.839855 2.384297 4.701752 5.893742 17 C 4.217769 3.670156 4.664139 5.301052 4.558406 18 H 4.917805 4.595998 4.929114 5.996039 5.547753 19 H 4.857483 4.017212 5.608361 5.912003 4.722624 11 12 13 14 15 11 S 0.000000 12 O 1.434556 0.000000 13 O 1.436250 2.513568 0.000000 14 C 3.965718 4.666352 3.212188 0.000000 15 H 3.559038 4.551493 2.713435 1.085724 0.000000 16 H 4.760644 5.403284 3.795279 1.084753 1.812833 17 C 3.244590 3.921825 3.602026 2.999431 2.809410 18 H 3.280966 4.288957 3.324490 2.775990 2.231632 19 H 3.565409 4.119294 4.249968 4.082001 3.843287 16 17 18 19 16 H 0.000000 17 C 4.080558 0.000000 18 H 3.810454 1.083419 0.000000 19 H 5.163714 1.084251 1.820574 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810619 -0.160208 0.950903 2 6 0 -1.146899 1.058213 0.155880 3 1 0 -1.206411 -2.300339 1.125217 4 6 0 -1.522328 -1.395465 0.610196 5 6 0 -2.299035 0.965335 -0.747938 6 6 0 -2.946346 -0.197175 -0.966090 7 6 0 -2.528343 -1.415080 -0.288357 8 1 0 -2.596940 1.881960 -1.253141 9 1 0 -3.788229 -0.258006 -1.651279 10 1 0 -3.053847 -2.336646 -0.527525 11 16 0 2.586742 -0.326628 -0.125065 12 8 0 2.283494 -1.349124 -1.084489 13 8 0 2.489338 1.071462 -0.439186 14 6 0 -0.443675 2.209446 0.209333 15 1 0 0.453101 2.367323 0.800657 16 1 0 -0.731443 3.078041 -0.373266 17 6 0 0.098960 -0.170763 1.951955 18 1 0 0.624755 0.714183 2.289901 19 1 0 0.318193 -1.064983 2.524588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5080989 0.5953122 0.5366084 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 651.0947686280 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.99D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999233 -0.034062 0.016835 0.009466 Ang= -4.49 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) = -858.195681101 A.U. after 16 cycles NFock= 16 Conv=0.46D-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 6 -0.003935669 -0.002455386 -0.005175019 2 6 -0.005352614 -0.001909175 -0.001207038 3 1 -0.001349257 0.000380900 -0.000104755 4 6 0.005081875 0.001175999 0.003021250 5 6 0.003946978 0.003568641 0.002362953 6 6 -0.001644799 -0.005834633 0.000580506 7 6 -0.003705125 0.003699233 -0.003504789 8 1 -0.000099673 -0.001195587 -0.000898870 9 1 0.000799362 0.001814777 0.000050022 10 1 0.001382942 -0.000715181 0.001347639 11 16 0.018492429 -0.023497764 0.044788546 12 8 -0.014942543 -0.016732766 -0.034519449 13 8 -0.004884028 0.040098096 -0.008971356 14 6 0.005990775 0.006611929 0.001947053 15 1 -0.001380939 -0.004626695 0.000544640 16 1 -0.003484360 -0.000265912 -0.002312761 17 6 0.008152665 -0.000044024 0.004372314 18 1 -0.001123781 0.002982075 -0.000324685 19 1 -0.001944238 -0.003054526 -0.001996201 ------------------------------------------------------------------- Cartesian Forces: Max 0.044788546 RMS 0.010911251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040735978 RMS 0.007067501 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.76D-02 DEPred=-3.18D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7322D-01 Trust test= 8.70D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00354 0.01053 0.01459 0.01596 Eigenvalues --- 0.01627 0.01782 0.01848 0.01997 0.02066 Eigenvalues --- 0.02087 0.02181 0.02427 0.02814 0.02827 Eigenvalues --- 0.02863 0.05177 0.15603 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16239 0.21998 0.22357 0.24315 0.24761 Eigenvalues --- 0.24999 0.25000 0.32615 0.34051 0.34505 Eigenvalues --- 0.34783 0.34802 0.34892 0.34971 0.35028 Eigenvalues --- 0.35907 0.35930 0.36026 0.36326 0.36665 Eigenvalues --- 0.53083 0.54765 0.55966 0.56530 1.02552 Eigenvalues --- 1.17552 RFO step: Lambda=-1.23376961D-02 EMin= 2.34352514D-03 Quartic linear search produced a step of 0.27572. Iteration 1 RMS(Cart)= 0.26097554 RMS(Int)= 0.03900971 Iteration 2 RMS(Cart)= 0.20136848 RMS(Int)= 0.00890297 Iteration 3 RMS(Cart)= 0.04137223 RMS(Int)= 0.00031715 Iteration 4 RMS(Cart)= 0.00071841 RMS(Int)= 0.00010467 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00010467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82177 0.00009 0.00313 0.00016 0.00327 2.82504 R2 2.76990 -0.00327 -0.00376 -0.01134 -0.01511 2.75479 R3 2.55606 0.00513 0.00395 0.01163 0.01559 2.57165 R4 2.77277 -0.00309 -0.00292 -0.01060 -0.01355 2.75923 R5 2.55128 0.00136 0.00346 0.00312 0.00658 2.55786 R6 2.05611 -0.00077 -0.00106 -0.00268 -0.00375 2.05236 R7 2.54927 0.00269 0.00108 0.00606 0.00716 2.55643 R8 2.54800 0.00217 0.00079 0.00496 0.00576 2.55376 R9 2.05640 -0.00082 -0.00106 -0.00286 -0.00392 2.05248 R10 2.74976 -0.00212 -0.00175 -0.00704 -0.00876 2.74099 R11 2.05447 -0.00055 -0.00076 -0.00190 -0.00265 2.05181 R12 2.05506 -0.00061 -0.00096 -0.00213 -0.00309 2.05198 R13 2.71092 0.04037 0.01433 0.04515 0.05948 2.77039 R14 2.71412 0.04074 0.01441 0.04588 0.06029 2.77441 R15 5.12765 -0.00163 0.00739 -0.09545 -0.08806 5.03959 R16 2.05172 -0.00163 0.00174 -0.00579 -0.00406 2.04766 R17 2.04989 0.00156 0.00218 0.00527 0.00745 2.05733 R18 2.04736 0.00143 0.00152 0.00486 0.00639 2.05375 R19 2.04894 0.00166 0.00244 0.00561 0.00805 2.05699 A1 2.04265 -0.00033 0.00024 -0.00063 -0.00058 2.04207 A2 2.15538 -0.00007 0.00362 -0.00143 0.00223 2.15761 A3 2.08515 0.00041 -0.00386 0.00211 -0.00170 2.08344 A4 2.04109 0.00144 -0.00058 0.00825 0.00718 2.04827 A5 2.16205 -0.00312 0.00577 -0.01714 -0.01156 2.15050 A6 2.07986 0.00166 -0.00517 0.00807 0.00268 2.08254 A7 2.03740 0.00102 0.00119 0.00662 0.00787 2.04526 A8 2.12843 -0.00012 -0.00015 0.00031 0.00003 2.12846 A9 2.11732 -0.00090 -0.00105 -0.00694 -0.00793 2.10938 A10 2.13081 -0.00059 0.00029 -0.00184 -0.00170 2.12911 A11 2.03489 0.00126 0.00101 0.00781 0.00890 2.04379 A12 2.11729 -0.00067 -0.00133 -0.00590 -0.00716 2.11014 A13 2.10408 -0.00047 -0.00016 -0.00130 -0.00157 2.10251 A14 2.11996 -0.00171 -0.00283 -0.01294 -0.01572 2.10424 A15 2.05914 0.00218 0.00298 0.01421 0.01724 2.07638 A16 2.10864 0.00020 0.00023 0.00206 0.00220 2.11084 A17 2.11668 -0.00210 -0.00311 -0.01499 -0.01806 2.09862 A18 2.05786 0.00190 0.00287 0.01295 0.01585 2.07371 A19 2.13319 -0.02191 -0.07671 -0.09551 -0.17221 1.96098 A20 1.99966 -0.00457 0.00815 -0.03691 -0.02876 1.97090 A21 2.18436 -0.00635 0.00623 -0.04970 -0.04353 2.14083 A22 2.12157 -0.00084 -0.00878 -0.00346 -0.01229 2.10928 A23 1.97708 0.00719 0.00260 0.05279 0.05534 2.03241 A24 1.87709 -0.00125 0.00427 -0.00681 -0.00254 1.87455 A25 2.15416 -0.00126 -0.00089 -0.00915 -0.01005 2.14411 A26 2.13326 -0.00318 -0.00492 -0.02221 -0.02714 2.10612 A27 1.99411 0.00442 0.00574 0.03112 0.03685 2.03096 D1 0.16095 -0.00086 0.00094 -0.05051 -0.04966 0.11129 D2 -2.96008 0.00011 -0.00007 -0.00355 -0.00380 -2.96388 D3 -2.97688 -0.00116 0.00165 -0.06635 -0.06477 -3.04165 D4 0.18529 -0.00019 0.00064 -0.01939 -0.01892 0.16637 D5 3.04157 0.00056 0.00098 0.02673 0.02769 3.06926 D6 -0.10969 0.00041 -0.00056 0.02449 0.02385 -0.08585 D7 -0.10364 0.00085 0.00031 0.04190 0.04214 -0.06150 D8 3.02829 0.00069 -0.00123 0.03966 0.03829 3.06658 D9 0.05154 0.00090 0.00222 0.02660 0.02881 0.08035 D10 3.12773 0.00070 0.00097 0.02273 0.02368 -3.13177 D11 -3.08620 0.00059 0.00294 0.01040 0.01336 -3.07284 D12 -0.01000 0.00039 0.00169 0.00652 0.00823 -0.00178 D13 -0.11856 0.00097 -0.00051 0.04736 0.04690 -0.07166 D14 3.04352 0.00096 0.00064 0.04353 0.04426 3.08778 D15 3.00347 -0.00001 0.00061 0.00240 0.00273 3.00620 D16 -0.11763 -0.00002 0.00176 -0.00143 0.00008 -0.11755 D17 0.03916 -0.00245 0.00348 -0.08929 -0.08582 -0.04665 D18 -3.12388 -0.00281 0.00624 -0.11102 -0.10459 3.05471 D19 -3.08143 -0.00146 0.00238 -0.04134 -0.03915 -3.12058 D20 0.03871 -0.00182 0.00514 -0.06307 -0.05793 -0.01922 D21 0.00485 0.00029 -0.00021 0.00968 0.00943 0.01428 D22 -3.13363 0.00011 0.00086 0.00084 0.00174 -3.13189 D23 3.13634 0.00014 -0.00181 0.00742 0.00553 -3.14132 D24 -0.00214 -0.00004 -0.00074 -0.00142 -0.00216 -0.00430 D25 0.01420 -0.00043 -0.00019 -0.01467 -0.01485 -0.00064 D26 -3.12273 -0.00022 0.00051 -0.00792 -0.00743 -3.13016 D27 3.13435 -0.00039 -0.00136 -0.01050 -0.01192 3.12243 D28 -0.00258 -0.00018 -0.00067 -0.00375 -0.00450 -0.00709 D29 0.04699 -0.00026 0.00069 -0.01555 -0.01483 0.03216 D30 -3.09762 -0.00009 -0.00034 -0.00705 -0.00731 -3.10492 D31 -3.09910 -0.00048 0.00001 -0.02214 -0.02221 -3.12131 D32 0.03947 -0.00032 -0.00101 -0.01364 -0.01469 0.02478 D33 1.92330 -0.00034 -0.00954 0.00456 -0.00498 1.91832 D34 -1.46473 -0.00014 -0.02008 0.10508 0.08501 -1.37972 D35 1.30062 -0.00457 0.01781 -0.45965 -0.44203 0.85859 D36 -1.82106 -0.00416 0.01545 -0.43900 -0.42336 -2.24443 Item Value Threshold Converged? Maximum Force 0.040736 0.000450 NO RMS Force 0.007068 0.000300 NO Maximum Displacement 1.653542 0.001800 NO RMS Displacement 0.494026 0.001200 NO Predicted change in Energy=-1.056228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506046 -0.146147 0.767493 2 6 0 -1.059149 1.201449 0.431454 3 1 0 -0.802393 -2.282675 0.453303 4 6 0 -1.237997 -1.304738 0.270484 5 6 0 -2.355215 1.246538 -0.239463 6 6 0 -3.001871 0.123855 -0.623750 7 6 0 -2.418630 -1.181312 -0.378324 8 1 0 -2.777037 2.228028 -0.435453 9 1 0 -3.960123 0.184723 -1.130655 10 1 0 -2.944847 -2.064040 -0.729008 11 16 0 1.863439 -0.792690 0.348116 12 8 0 1.208275 -1.600001 -0.685446 13 8 0 2.125080 0.581121 -0.098729 14 6 0 -0.386029 2.355033 0.651196 15 1 0 0.587274 2.382680 1.126651 16 1 0 -0.790547 3.309524 0.318677 17 6 0 0.631940 -0.334954 1.489486 18 1 0 1.187242 0.483764 1.939452 19 1 0 0.996598 -1.338987 1.698767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494945 0.000000 3 H 2.179745 3.493640 0.000000 4 C 1.457773 2.517711 1.086064 0.000000 5 C 2.524472 1.460119 3.917464 2.831471 0.000000 6 C 2.870123 2.459437 3.433531 2.439628 1.351391 7 C 2.458138 2.860328 2.125283 1.352804 2.432644 8 H 3.498741 2.180947 5.003553 3.917579 1.086126 9 H 3.955134 3.448124 4.309087 3.404651 2.120708 10 H 3.444644 3.945370 2.456780 2.118693 3.398123 11 S 2.491657 3.539076 3.055779 3.144380 4.722366 12 O 2.676494 3.773169 2.409477 2.642959 4.582591 13 O 2.863928 3.287129 4.132332 3.873379 4.531625 14 C 2.506757 1.353563 4.660564 3.776865 2.428935 15 H 2.778364 2.142268 4.914276 4.202580 3.437342 16 H 3.496289 2.128108 5.593832 4.636156 2.648701 17 C 1.360857 2.517885 2.631464 2.433744 3.796507 18 H 2.153485 2.799179 3.717590 3.444702 4.228296 19 H 2.132621 3.505138 2.382876 2.652278 4.655783 6 7 8 9 10 6 C 0.000000 7 C 1.450471 0.000000 8 H 2.124511 3.428603 0.000000 9 H 1.085773 2.192773 2.461319 0.000000 10 H 2.191168 1.085860 4.305366 2.499808 0.000000 11 S 5.045376 4.360603 5.592203 6.087362 5.088825 12 O 4.549815 3.663887 5.531637 5.485963 4.179192 13 O 5.174008 4.881562 5.182319 6.184795 5.753111 14 C 3.666915 4.206794 2.629420 4.545259 5.289680 15 H 4.587826 4.899229 3.712502 5.532202 5.974333 16 H 3.990815 4.827429 2.384216 4.680935 5.883352 17 C 4.228576 3.675732 4.679250 5.312461 4.550258 18 H 4.924247 4.598573 4.939446 6.000862 5.539507 19 H 4.849922 4.000368 5.614161 5.907317 4.685592 11 12 13 14 15 11 S 0.000000 12 O 1.466030 0.000000 13 O 1.468156 2.437635 0.000000 14 C 3.880738 4.468861 3.164620 0.000000 15 H 3.509656 4.419399 2.666837 1.083577 0.000000 16 H 4.885966 5.395089 4.014883 1.088695 1.846686 17 C 1.740356 2.581247 2.364548 2.995834 2.742112 18 H 2.149170 3.351509 2.245708 2.763409 2.150927 19 H 1.695321 2.407781 2.862041 4.081034 3.787567 16 17 18 19 16 H 0.000000 17 C 4.083684 0.000000 18 H 3.810968 1.086798 0.000000 19 H 5.167899 1.088511 1.848431 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251601 -0.020310 0.628801 2 6 0 -1.129088 1.090078 0.147223 3 1 0 -0.093326 -2.190618 0.755297 4 6 0 -0.756161 -1.378786 0.470490 5 6 0 -2.470627 0.736021 -0.307598 6 6 0 -2.887732 -0.547547 -0.376405 7 6 0 -2.001121 -1.630354 0.004797 8 1 0 -3.122452 1.551218 -0.608009 9 1 0 -3.887062 -0.785237 -0.728180 10 1 0 -2.351879 -2.653279 -0.093616 11 16 0 2.137850 -0.258457 -0.036151 12 8 0 1.566429 -1.377945 -0.790781 13 8 0 2.029849 1.015018 -0.758701 14 6 0 -0.712362 2.373953 0.046531 15 1 0 0.277955 2.692778 0.349455 16 1 0 -1.357144 3.138080 -0.384306 17 6 0 0.975287 0.175568 1.184057 18 1 0 1.380077 1.163786 1.385796 19 1 0 1.578425 -0.669738 1.510459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7894181 0.8390745 0.6479312 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 711.7168728660 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.80D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995021 0.056271 -0.072314 -0.039207 Ang= 11.44 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) = -858.082858517 A.U. after 19 cycles NFock= 19 Conv=0.41D-08 -V/T= 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.081233517 0.007536769 -0.008509695 2 6 -0.002471320 -0.026074599 -0.003171630 3 1 -0.002630066 0.001736983 0.000643216 4 6 0.021170718 0.011647966 0.015128191 5 6 0.006558534 0.003413352 0.002657011 6 6 -0.000869988 -0.012664798 -0.000255599 7 6 -0.012714057 0.014412217 -0.008912310 8 1 0.000163856 0.000320873 -0.001028350 9 1 -0.000104806 0.000005035 0.000014767 10 1 -0.000181651 -0.000337002 0.000581327 11 16 0.112464781 -0.006184563 -0.101963183 12 8 -0.006204308 -0.033591390 -0.018243434 13 8 0.029966807 0.048037000 -0.021411287 14 6 0.009996399 0.005477906 0.003233434 15 1 0.000547769 0.000294782 -0.001054869 16 1 0.000010144 -0.001786694 0.000780703 17 6 -0.013588710 0.001073784 0.064545872 18 1 -0.011706504 -0.006007523 0.016493744 19 1 -0.049174083 -0.007310100 0.060472091 ------------------------------------------------------------------- Cartesian Forces: Max 0.112464781 RMS 0.029091106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.559692850 RMS 0.128762810 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.13D-01 DEPred=-1.06D-02 R=-1.07D+01 Trust test=-1.07D+01 RLast= 6.92D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52806. Iteration 1 RMS(Cart)= 0.22231600 RMS(Int)= 0.00974135 Iteration 2 RMS(Cart)= 0.04381754 RMS(Int)= 0.00026925 Iteration 3 RMS(Cart)= 0.00060950 RMS(Int)= 0.00002631 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00002631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82504 -0.01650 -0.00173 0.00000 -0.00172 2.82332 R2 2.75479 -0.01701 0.00798 0.00000 0.00798 2.76277 R3 2.57165 0.01450 -0.00823 0.00000 -0.00823 2.56342 R4 2.75923 0.00684 0.00715 0.00000 0.00716 2.76638 R5 2.55786 0.06092 -0.00347 0.00000 -0.00347 2.55439 R6 2.05236 -0.00251 0.00198 0.00000 0.00198 2.05434 R7 2.55643 0.00161 -0.00378 0.00000 -0.00379 2.55264 R8 2.55376 -0.00160 -0.00304 0.00000 -0.00304 2.55072 R9 2.05248 0.00041 0.00207 0.00000 0.00207 2.05455 R10 2.74099 -0.02628 0.00463 0.00000 0.00462 2.74561 R11 2.05181 0.00009 0.00140 0.00000 0.00140 2.05321 R12 2.05198 0.00017 0.00163 0.00000 0.00163 2.05361 R13 2.77039 0.03413 -0.03141 0.00000 -0.03141 2.73899 R14 2.77441 -0.01830 -0.03184 0.00000 -0.03184 2.74257 R15 5.03959 0.13805 0.04650 0.00000 0.04650 5.08609 R16 2.04766 0.06047 0.00214 0.00000 0.00214 2.04981 R17 2.05733 -0.00181 -0.00393 0.00000 -0.00393 2.05340 R18 2.05375 -0.00368 -0.00337 0.00000 -0.00337 2.05038 R19 2.05699 0.00190 -0.00425 0.00000 -0.00425 2.05274 A1 2.04207 0.01782 0.00031 0.00000 0.00035 2.04243 A2 2.15761 0.01578 -0.00118 0.00000 -0.00119 2.15642 A3 2.08344 -0.03283 0.00090 0.00000 0.00089 2.08433 A4 2.04827 -0.03556 -0.00379 0.00000 -0.00367 2.04460 A5 2.15050 0.18724 0.00610 0.00000 0.00615 2.15665 A6 2.08254 -0.14688 -0.00141 0.00000 -0.00136 2.08118 A7 2.04526 -0.00086 -0.00415 0.00000 -0.00417 2.04110 A8 2.12846 0.00447 -0.00002 0.00000 0.00002 2.12847 A9 2.10938 -0.00386 0.00419 0.00000 0.00418 2.11356 A10 2.12911 0.02305 0.00090 0.00000 0.00094 2.13005 A11 2.04379 -0.01156 -0.00470 0.00000 -0.00472 2.03907 A12 2.11014 -0.01182 0.00378 0.00000 0.00376 2.11390 A13 2.10251 -0.00540 0.00083 0.00000 0.00086 2.10336 A14 2.10424 0.00259 0.00830 0.00000 0.00829 2.11253 A15 2.07638 0.00287 -0.00910 0.00000 -0.00911 2.06727 A16 2.11084 -0.00913 -0.00116 0.00000 -0.00114 2.10971 A17 2.09862 0.00430 0.00954 0.00000 0.00953 2.10815 A18 2.07371 0.00494 -0.00837 0.00000 -0.00838 2.06533 A19 1.96098 0.04195 0.09094 0.00000 0.09094 2.05192 A20 1.97090 0.44926 0.01519 0.00000 0.01519 1.98609 A21 2.14083 0.28759 0.02298 0.00000 0.02300 2.16383 A22 2.10928 -0.13254 0.00649 0.00000 0.00650 2.11579 A23 2.03241 -0.15384 -0.02922 0.00000 -0.02921 2.00321 A24 1.87455 0.20883 0.00134 0.00000 0.00134 1.87589 A25 2.14411 0.00843 0.00531 0.00000 0.00531 2.14942 A26 2.10612 -0.01744 0.01433 0.00000 0.01434 2.12045 A27 2.03096 0.00407 -0.01946 0.00000 -0.01946 2.01150 D1 0.11129 0.05444 0.02622 0.00000 0.02625 0.13753 D2 -2.96388 -0.02414 0.00201 0.00000 0.00205 -2.96183 D3 -3.04165 0.13333 0.03420 0.00000 0.03422 -3.00743 D4 0.16637 0.05475 0.00999 0.00000 0.01003 0.17640 D5 3.06926 0.00623 -0.01462 0.00000 -0.01462 3.05464 D6 -0.08585 -0.01504 -0.01259 0.00000 -0.01257 -0.09842 D7 -0.06150 -0.06947 -0.02225 0.00000 -0.02224 -0.08373 D8 3.06658 -0.09073 -0.02022 0.00000 -0.02019 3.04640 D9 0.08035 -0.02254 -0.01521 0.00000 -0.01521 0.06514 D10 -3.13177 -0.10921 -0.01250 0.00000 -0.01250 3.13891 D11 -3.07284 0.05843 -0.00705 0.00000 -0.00706 -3.07990 D12 -0.00178 -0.02824 -0.00434 0.00000 -0.00435 -0.00612 D13 -0.07166 -0.06228 -0.02477 0.00000 -0.02478 -0.09644 D14 3.08778 -0.04118 -0.02337 0.00000 -0.02340 3.06439 D15 3.00620 0.02620 -0.00144 0.00000 -0.00137 3.00483 D16 -0.11755 0.04730 -0.00004 0.00000 0.00001 -0.11753 D17 -0.04665 0.26471 0.04532 0.00000 0.04532 -0.00133 D18 3.05471 0.29802 0.05523 0.00000 0.05518 3.10989 D19 -3.12058 0.18032 0.02067 0.00000 0.02072 -3.09985 D20 -0.01922 0.21362 0.03059 0.00000 0.03058 0.01137 D21 0.01428 -0.02465 -0.00498 0.00000 -0.00497 0.00931 D22 -3.13189 0.00459 -0.00092 0.00000 -0.00093 -3.13282 D23 -3.14132 -0.04666 -0.00292 0.00000 -0.00290 3.13897 D24 -0.00430 -0.01742 0.00114 0.00000 0.00114 -0.00316 D25 -0.00064 0.02701 0.00784 0.00000 0.00784 0.00719 D26 -3.13016 0.02103 0.00393 0.00000 0.00393 -3.12623 D27 3.12243 0.00515 0.00629 0.00000 0.00631 3.12874 D28 -0.00709 -0.00083 0.00238 0.00000 0.00240 -0.00469 D29 0.03216 0.01883 0.00783 0.00000 0.00782 0.03998 D30 -3.10492 -0.01000 0.00386 0.00000 0.00384 -3.10109 D31 -3.12131 0.02472 0.01173 0.00000 0.01175 -3.10957 D32 0.02478 -0.00411 0.00776 0.00000 0.00776 0.03255 D33 1.91832 0.02631 0.00263 0.00000 0.00263 1.92095 D34 -1.37972 0.01359 -0.04489 0.00000 -0.04489 -1.42461 D35 0.85859 0.55969 0.23342 0.00000 0.23348 1.09207 D36 -2.24443 0.52786 0.22356 0.00000 0.22351 -2.02092 Item Value Threshold Converged? Maximum Force 0.559693 0.000450 NO RMS Force 0.128763 0.000300 NO Maximum Displacement 0.877936 0.001800 NO RMS Displacement 0.262229 0.001200 NO Predicted change in Energy=-1.275658D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617238 -0.200128 0.895320 2 6 0 -1.065775 1.153562 0.449808 3 1 0 -1.010086 -2.334154 0.668859 4 6 0 -1.385648 -1.346579 0.413006 5 6 0 -2.331985 1.230750 -0.280794 6 6 0 -3.018223 0.126329 -0.643065 7 6 0 -2.518861 -1.195934 -0.306575 8 1 0 -2.690482 2.224484 -0.537741 9 1 0 -3.949545 0.202186 -1.197499 10 1 0 -3.079700 -2.061570 -0.648771 11 16 0 2.229091 -0.589824 -0.089535 12 8 0 1.672858 -1.412924 -1.144950 13 8 0 2.325513 0.837923 -0.331473 14 6 0 -0.346224 2.281085 0.644990 15 1 0 0.617754 2.306694 1.141667 16 1 0 -0.695626 3.242726 0.279076 17 6 0 0.450194 -0.406998 1.706424 18 1 0 1.028430 0.400281 2.143687 19 1 0 0.745516 -1.406739 2.011818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494035 0.000000 3 H 2.181670 3.495031 0.000000 4 C 1.461995 2.520789 1.087112 0.000000 5 C 2.524086 1.463907 3.918902 2.831879 0.000000 6 C 2.870179 2.462038 3.436238 2.439271 1.349781 7 C 2.460153 2.864211 2.126833 1.350801 2.434005 8 H 3.497249 2.182155 5.006076 3.919056 1.087221 9 H 3.955505 3.454688 4.307753 3.400878 2.124804 10 H 3.451507 3.949664 2.468553 2.123299 3.396153 11 S 3.037004 3.766487 3.756344 3.727138 4.914721 12 O 3.298199 4.078016 3.367010 3.433087 4.875915 13 O 3.352962 3.494405 4.710516 4.370242 4.674309 14 C 2.508492 1.351724 4.662801 3.780762 2.429717 15 H 2.805361 2.154682 4.940737 4.229772 3.447029 16 H 3.498449 2.128560 5.599322 4.642821 2.653145 17 C 1.356502 2.512487 2.631139 2.434350 3.791012 18 H 2.151078 2.796847 3.715885 3.445947 4.226130 19 H 2.135317 3.503682 2.397035 2.664898 4.656547 6 7 8 9 10 6 C 0.000000 7 C 1.452916 0.000000 8 H 2.126208 3.432513 0.000000 9 H 1.086514 2.189827 2.471884 0.000000 10 H 2.188770 1.086722 4.305122 2.486428 0.000000 11 S 5.324807 4.791401 5.685369 6.326959 5.537332 12 O 4.962603 4.280242 5.712983 5.850022 4.822214 13 O 5.399905 5.254061 5.208196 6.366359 6.141993 14 C 3.666284 4.208977 2.626329 4.549781 5.291915 15 H 4.599955 4.919773 3.711010 5.546249 5.996547 16 H 3.994588 4.834137 2.384001 4.691818 5.888996 17 C 4.223086 3.672857 4.671704 5.306749 4.554636 18 H 4.921020 4.597278 4.934378 5.998584 5.543940 19 H 4.854321 4.009432 5.611784 5.910327 4.705297 11 12 13 14 15 11 S 0.000000 12 O 1.449409 0.000000 13 O 1.451308 2.480729 0.000000 14 C 3.926053 4.574525 3.189730 0.000000 15 H 3.535829 4.491928 2.691444 1.084711 0.000000 16 H 4.835110 5.414115 3.909364 1.086613 1.828985 17 C 2.534436 3.261461 3.036391 2.997785 2.776896 18 H 2.721980 3.810267 2.828493 2.770053 2.192513 19 H 2.698894 3.290165 3.609142 4.081686 3.816159 16 17 18 19 16 H 0.000000 17 C 4.082978 0.000000 18 H 3.811645 1.085014 0.000000 19 H 5.166896 1.086261 1.833780 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517627 -0.090703 0.838238 2 6 0 -1.138395 1.081940 0.151436 3 1 0 -0.627979 -2.260604 1.035813 4 6 0 -1.128892 -1.397916 0.603762 5 6 0 -2.402612 0.852772 -0.550178 6 6 0 -2.938101 -0.379744 -0.676916 7 6 0 -2.270867 -1.536418 -0.104317 8 1 0 -2.887409 1.723430 -0.984891 9 1 0 -3.870422 -0.533047 -1.213375 10 1 0 -2.713255 -2.516694 -0.260256 11 16 0 2.356865 -0.294901 -0.120402 12 8 0 1.914683 -1.371418 -0.984330 13 8 0 2.266372 1.059229 -0.634637 14 6 0 -0.572616 2.308828 0.109020 15 1 0 0.378925 2.553820 0.568529 16 1 0 -1.044021 3.128326 -0.426638 17 6 0 0.566321 0.002400 1.648476 18 1 0 1.033421 0.946573 1.908493 19 1 0 0.989188 -0.872829 2.133370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6115963 0.7029228 0.5921043 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 674.3063497135 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.91D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998596 0.030973 -0.038483 -0.019107 Ang= 6.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998873 -0.025069 0.034870 0.020188 Ang= -5.44 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.196094643 A.U. after 15 cycles NFock= 15 Conv=0.52D-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 6 -0.018177501 0.000348419 -0.004305002 2 6 -0.004072310 -0.007517416 -0.001740643 3 1 -0.001006703 0.000178576 0.000039274 4 6 0.009009962 0.003620105 0.004510192 5 6 0.004077411 0.002556117 0.002147292 6 6 -0.001257017 -0.006641342 0.000448587 7 6 -0.004936092 0.005885952 -0.004442536 8 1 -0.000016993 -0.000510802 -0.000865908 9 1 0.000354396 0.000967477 0.000010316 10 1 0.000715207 -0.000516250 0.000803986 11 16 0.014825748 -0.011357180 0.017884717 12 8 -0.011178424 -0.017979483 -0.020348243 13 8 0.003438081 0.031692416 -0.005081142 14 6 0.006373628 0.004870078 0.001984093 15 1 -0.000572359 -0.002245746 -0.000334172 16 1 -0.001970510 -0.001067805 -0.000686217 17 6 0.013054151 -0.002337453 0.005241993 18 1 -0.003337248 0.000317731 0.001930687 19 1 -0.005323428 -0.000263394 0.002802726 ------------------------------------------------------------------- Cartesian Forces: Max 0.031692416 RMS 0.007951146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.030055837 RMS 0.008488208 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00940 0.01270 0.01494 0.01593 Eigenvalues --- 0.01744 0.01789 0.01992 0.02021 0.02059 Eigenvalues --- 0.02117 0.02179 0.02428 0.02786 0.02822 Eigenvalues --- 0.05138 0.08060 0.14461 0.15971 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21964 0.22241 0.22698 0.24366 0.24904 Eigenvalues --- 0.24995 0.31740 0.33232 0.34303 0.34780 Eigenvalues --- 0.34804 0.34886 0.34970 0.35275 0.35589 Eigenvalues --- 0.35848 0.35933 0.36018 0.38911 0.47790 Eigenvalues --- 0.53113 0.54387 0.55857 0.57577 0.81118 Eigenvalues --- 1.17581 RFO step: Lambda=-8.13415709D-03 EMin= 2.30209413D-03 Quartic linear search produced a step of -0.39059. Iteration 1 RMS(Cart)= 0.17707758 RMS(Int)= 0.01615199 Iteration 2 RMS(Cart)= 0.06536467 RMS(Int)= 0.00281429 Iteration 3 RMS(Cart)= 0.00388842 RMS(Int)= 0.00050929 Iteration 4 RMS(Cart)= 0.00001629 RMS(Int)= 0.00050927 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82332 -0.00204 -0.00060 -0.00649 -0.00709 2.81623 R2 2.76277 -0.00654 0.00278 -0.02233 -0.01952 2.74325 R3 2.56342 0.00977 -0.00287 0.02167 0.01879 2.58221 R4 2.76638 -0.00187 0.00249 -0.01350 -0.01103 2.75536 R5 2.55439 0.00812 -0.00121 0.00982 0.00860 2.56299 R6 2.05434 -0.00050 0.00069 -0.00303 -0.00234 2.05200 R7 2.55264 0.00377 -0.00132 0.01066 0.00937 2.56201 R8 2.55072 0.00169 -0.00106 0.00702 0.00593 2.55665 R9 2.05455 -0.00026 0.00072 -0.00281 -0.00209 2.05246 R10 2.74561 -0.00541 0.00162 -0.01548 -0.01387 2.73174 R11 2.05321 -0.00024 0.00049 -0.00196 -0.00148 2.05174 R12 2.05361 -0.00021 0.00057 -0.00200 -0.00143 2.05218 R13 2.73899 0.02932 -0.01096 0.05366 0.04270 2.78168 R14 2.74257 0.02821 -0.01111 0.05436 0.04325 2.78582 R15 5.08609 0.00734 0.01623 -0.03655 -0.02032 5.06577 R16 2.04981 0.00218 0.00075 -0.00523 -0.00448 2.04533 R17 2.05340 -0.00008 -0.00137 0.00390 0.00252 2.05593 R18 2.05038 -0.00076 -0.00118 0.00265 0.00147 2.05185 R19 2.05274 -0.00042 -0.00148 0.00324 0.00176 2.05450 A1 2.04243 0.00127 0.00009 0.00050 0.00052 2.04294 A2 2.15642 0.00232 -0.00041 0.00225 0.00163 2.15805 A3 2.08433 -0.00358 0.00032 -0.00266 -0.00255 2.08178 A4 2.04460 -0.00163 -0.00137 0.00515 0.00384 2.04843 A5 2.15665 0.01141 0.00211 0.00133 0.00345 2.16010 A6 2.08118 -0.00963 -0.00051 -0.00673 -0.00723 2.07395 A7 2.04110 0.00057 -0.00144 0.00958 0.00793 2.04903 A8 2.12847 0.00028 -0.00002 0.00051 0.00045 2.12893 A9 2.11356 -0.00086 0.00147 -0.01041 -0.00914 2.10442 A10 2.13005 0.00142 0.00030 0.00024 0.00048 2.13053 A11 2.03907 -0.00010 -0.00163 0.00943 0.00771 2.04678 A12 2.11390 -0.00135 0.00133 -0.01006 -0.00881 2.10509 A13 2.10336 -0.00139 0.00028 -0.00521 -0.00494 2.09842 A14 2.11253 -0.00033 0.00290 -0.01529 -0.01244 2.10009 A15 2.06727 0.00171 -0.00317 0.02039 0.01716 2.08443 A16 2.10971 -0.00031 -0.00041 0.00208 0.00171 2.11142 A17 2.10815 -0.00101 0.00333 -0.01991 -0.01665 2.09150 A18 2.06533 0.00132 -0.00292 0.01783 0.01483 2.08017 A19 2.05192 0.00454 0.03174 -0.03494 -0.00319 2.04873 A20 1.98609 0.02312 0.00530 0.01981 0.02511 2.01120 A21 2.16383 0.01675 0.00802 -0.00946 -0.00147 2.16236 A22 2.11579 -0.01031 0.00226 -0.03283 -0.03059 2.08520 A23 2.00321 -0.00640 -0.01021 0.04184 0.03160 2.03481 A24 1.87589 0.00678 0.00047 -0.00148 -0.00102 1.87488 A25 2.14942 -0.00014 0.00185 -0.01293 -0.01368 2.13573 A26 2.12045 -0.00286 0.00500 -0.03493 -0.03253 2.08793 A27 2.01150 0.00257 -0.00679 0.04045 0.03101 2.04251 D1 0.13753 0.00313 0.00914 -0.02908 -0.01988 0.11766 D2 -2.96183 -0.00088 0.00068 -0.02208 -0.02137 -2.98319 D3 -3.00743 0.00645 0.01193 0.00234 0.01436 -2.99307 D4 0.17640 0.00244 0.00347 0.00934 0.01287 0.18927 D5 3.05464 0.00026 -0.00511 0.04882 0.04377 3.09841 D6 -0.09842 -0.00112 -0.00440 0.01661 0.01217 -0.08625 D7 -0.08373 -0.00293 -0.00777 0.01875 0.01109 -0.07264 D8 3.04640 -0.00432 -0.00707 -0.01346 -0.02052 3.02588 D9 0.06514 0.00142 -0.00531 0.06939 0.06387 0.12901 D10 3.13891 -0.00649 -0.00437 -0.06731 -0.07144 3.06748 D11 -3.07990 0.00483 -0.00246 0.10153 0.09883 -2.98107 D12 -0.00612 -0.00309 -0.00151 -0.03516 -0.03647 -0.04260 D13 -0.09644 -0.00322 -0.00864 0.02629 0.01763 -0.07881 D14 3.06439 -0.00179 -0.00815 0.04890 0.04078 3.10517 D15 3.00483 0.00113 -0.00053 0.01980 0.01929 3.02412 D16 -0.11753 0.00256 -0.00004 0.04241 0.04245 -0.07508 D17 -0.00133 0.01445 0.01582 0.06187 0.07762 0.07629 D18 3.10989 0.01592 0.01930 0.04359 0.06297 -3.11033 D19 -3.09985 0.01017 0.00720 0.06872 0.07585 -3.02401 D20 0.01137 0.01164 0.01068 0.05045 0.06120 0.07257 D21 0.00931 -0.00122 -0.00174 0.00141 -0.00036 0.00895 D22 -3.13282 0.00049 -0.00032 0.01645 0.01593 -3.11689 D23 3.13897 -0.00265 -0.00103 -0.03199 -0.03284 3.10613 D24 -0.00316 -0.00094 0.00040 -0.01694 -0.01655 -0.01971 D25 0.00719 0.00117 0.00274 -0.00876 -0.00605 0.00114 D26 -3.12623 0.00119 0.00137 0.00835 0.00954 -3.11669 D27 3.12874 -0.00030 0.00219 -0.03211 -0.02979 3.09895 D28 -0.00469 -0.00028 0.00082 -0.01500 -0.01419 -0.01888 D29 0.03998 0.00120 0.00274 -0.00600 -0.00319 0.03679 D30 -3.10109 -0.00048 0.00135 -0.02067 -0.01937 -3.12046 D31 -3.10957 0.00117 0.00409 -0.02283 -0.01878 -3.12835 D32 0.03255 -0.00050 0.00271 -0.03751 -0.03496 -0.00241 D33 1.92095 -0.00036 0.00092 0.00370 0.00462 1.92556 D34 -1.42461 -0.00024 -0.01567 0.31082 0.29515 -1.12946 D35 1.09207 0.03006 0.08146 -0.03421 0.04710 1.13917 D36 -2.02092 0.02877 0.07806 -0.01588 0.06233 -1.95859 Item Value Threshold Converged? Maximum Force 0.030056 0.000450 NO RMS Force 0.008488 0.000300 NO Maximum Displacement 1.254763 0.001800 NO RMS Displacement 0.237097 0.001200 NO Predicted change in Energy=-6.923466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638785 -0.223316 1.006500 2 6 0 -1.024350 1.114730 0.475537 3 1 0 -1.107317 -2.345961 0.896135 4 6 0 -1.409348 -1.363785 0.545095 5 6 0 -2.230580 1.189981 -0.340136 6 6 0 -2.932115 0.086873 -0.688555 7 6 0 -2.496775 -1.220581 -0.251823 8 1 0 -2.529392 2.171179 -0.697358 9 1 0 -3.813694 0.173452 -1.316360 10 1 0 -3.061413 -2.096292 -0.557826 11 16 0 2.089562 -0.556595 -0.489608 12 8 0 1.637337 -1.027389 -1.808942 13 8 0 2.387881 0.880142 -0.348045 14 6 0 -0.295777 2.241853 0.671142 15 1 0 0.664008 2.260983 1.171048 16 1 0 -0.657999 3.188650 0.276171 17 6 0 0.362689 -0.417213 1.915691 18 1 0 0.872216 0.407911 2.404052 19 1 0 0.543816 -1.413451 2.311533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490285 0.000000 3 H 2.176540 3.487143 0.000000 4 C 1.451665 2.509203 1.085873 0.000000 5 C 2.518858 1.458072 3.910623 2.824850 0.000000 6 C 2.868587 2.459912 3.429258 2.438262 1.352921 7 C 2.455614 2.854954 2.124825 1.355759 2.426822 8 H 3.494443 2.181036 4.996606 3.910775 1.086115 9 H 3.953878 3.446351 4.308950 3.407197 2.119574 10 H 3.438645 3.940574 2.448433 2.117149 3.396655 11 S 3.129425 3.663507 3.916907 3.736916 4.662242 12 O 3.708637 4.110000 4.072985 3.864835 4.694135 13 O 3.494728 3.518045 4.916517 4.500207 4.628849 14 C 2.511409 1.356277 4.664467 3.775785 2.423341 15 H 2.809997 2.155965 4.943390 4.222507 3.436475 16 H 3.489307 2.115444 5.587322 4.621852 2.616777 17 C 1.366446 2.518883 2.630681 2.432005 3.794321 18 H 2.152840 2.795662 3.711627 3.435136 4.215393 19 H 2.125577 3.495958 2.366257 2.633937 4.637508 6 7 8 9 10 6 C 0.000000 7 C 1.445576 0.000000 8 H 2.122874 3.421053 0.000000 9 H 1.085733 2.193364 2.454283 0.000000 10 H 2.190894 1.085967 4.302770 2.508593 0.000000 11 S 5.066643 4.640249 5.368300 6.005408 5.376604 12 O 4.834950 4.421857 5.369180 5.603428 4.978564 13 O 5.389581 5.318097 5.095917 6.316374 6.212727 14 C 3.666469 4.205319 2.620463 4.539183 5.289481 15 H 4.595321 4.912880 3.700920 5.531256 5.987788 16 H 3.965264 4.806370 2.342032 4.646071 5.865370 17 C 4.229886 3.676962 4.678881 5.313870 4.545554 18 H 4.913269 4.588654 4.929380 5.987836 5.524236 19 H 4.830486 3.981606 5.598893 5.887934 4.658022 11 12 13 14 15 11 S 0.000000 12 O 1.472004 0.000000 13 O 1.474193 2.517183 0.000000 14 C 3.855969 4.536044 3.177266 0.000000 15 H 3.567734 4.543248 2.680691 1.082339 0.000000 16 H 4.707693 5.233666 3.872499 1.087949 1.846368 17 C 2.964285 3.983709 3.302882 3.008839 2.796072 18 H 3.284124 4.516062 3.177149 2.780382 2.235514 19 H 3.312088 4.280555 3.966673 4.093537 3.849235 16 17 18 19 16 H 0.000000 17 C 4.090487 0.000000 18 H 3.821249 1.085791 0.000000 19 H 5.173625 1.087192 1.853041 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640800 0.058452 0.986653 2 6 0 -1.059694 1.103333 0.010078 3 1 0 -0.947168 -2.019166 1.558466 4 6 0 -1.277601 -1.241427 0.876515 5 6 0 -2.175300 0.786174 -0.873555 6 6 0 -2.758146 -0.434710 -0.884824 7 6 0 -2.282034 -1.476681 -0.003174 8 1 0 -2.501819 1.561294 -1.560738 9 1 0 -3.572330 -0.647191 -1.570952 10 1 0 -2.749281 -2.456284 -0.040327 11 16 0 2.246815 -0.470427 -0.097444 12 8 0 1.970141 -1.389791 -1.213247 13 8 0 2.428458 0.955818 -0.423138 14 6 0 -0.435543 2.299503 -0.128128 15 1 0 0.462425 2.577316 0.408466 16 1 0 -0.818599 3.023587 -0.844091 17 6 0 0.270013 0.274178 1.982172 18 1 0 0.666821 1.260378 2.203297 19 1 0 0.476749 -0.514246 2.701640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4425712 0.6902385 0.6196741 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 665.4876283434 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.85D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998508 0.043719 0.027940 0.017023 Ang= 6.26 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) = -858.197119490 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579732 0.001275158 0.004332024 2 6 0.001322961 0.001656984 0.000039825 3 1 0.000291883 -0.000929942 -0.000369387 4 6 -0.002889454 -0.000987249 -0.002004916 5 6 -0.001464802 -0.001226842 0.000258323 6 6 0.000591712 0.001314395 -0.000836547 7 6 0.000851622 -0.001351748 0.001739993 8 1 -0.000313963 0.000578572 0.000359220 9 1 -0.000192751 -0.000487860 -0.000280809 10 1 -0.000503618 -0.000133824 -0.000225491 11 16 0.008831401 0.002507406 -0.003827627 12 8 -0.002788788 0.000363157 0.004000800 13 8 -0.001740257 -0.002215537 0.000218822 14 6 -0.000764551 0.000351713 -0.001982773 15 1 -0.000147745 -0.000454179 0.001643636 16 1 0.001792175 -0.000728699 -0.000078427 17 6 -0.007922367 0.001202469 0.000900188 18 1 0.002117510 -0.001492534 -0.002534943 19 1 0.002349302 0.000758560 -0.001351913 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831401 RMS 0.002221110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016808595 RMS 0.003802380 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.02D-03 DEPred=-6.92D-03 R= 1.48D-01 Trust test= 1.48D-01 RLast= 3.97D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00939 0.01147 0.01506 0.01625 Eigenvalues --- 0.01715 0.01790 0.01941 0.01987 0.02048 Eigenvalues --- 0.02159 0.02219 0.02423 0.02813 0.03177 Eigenvalues --- 0.05278 0.08822 0.13776 0.15985 0.15986 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.16464 Eigenvalues --- 0.21946 0.22308 0.22799 0.24282 0.24819 Eigenvalues --- 0.24986 0.32007 0.33036 0.34074 0.34782 Eigenvalues --- 0.34815 0.34893 0.34970 0.35153 0.35550 Eigenvalues --- 0.35930 0.35955 0.36028 0.36500 0.42058 Eigenvalues --- 0.53077 0.53195 0.55603 0.56674 0.68064 Eigenvalues --- 1.17567 RFO step: Lambda=-1.45326145D-02 EMin= 4.01957433D-03 Quartic linear search produced a step of -0.51395. Iteration 1 RMS(Cart)= 0.11264059 RMS(Int)= 0.06776101 Iteration 2 RMS(Cart)= 0.08662489 RMS(Int)= 0.04682548 Iteration 3 RMS(Cart)= 0.09059590 RMS(Int)= 0.02541700 Iteration 4 RMS(Cart)= 0.09213772 RMS(Int)= 0.00742518 Iteration 5 RMS(Cart)= 0.01391933 RMS(Int)= 0.00026358 Iteration 6 RMS(Cart)= 0.00025066 RMS(Int)= 0.00024133 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81623 0.00006 0.00364 -0.00832 -0.00466 2.81157 R2 2.74325 0.00352 0.01003 -0.02747 -0.01742 2.72583 R3 2.58221 -0.00459 -0.00966 0.02822 0.01856 2.60077 R4 2.75536 0.00191 0.00567 -0.01674 -0.01107 2.74429 R5 2.56299 0.00263 -0.00442 0.01595 0.01153 2.57452 R6 2.05200 0.00080 0.00120 -0.00331 -0.00210 2.04990 R7 2.56201 -0.00174 -0.00481 0.01406 0.00924 2.57126 R8 2.55665 0.00007 -0.00305 0.00986 0.00679 2.56344 R9 2.05246 0.00049 0.00107 -0.00334 -0.00226 2.05020 R10 2.73174 0.00021 0.00713 -0.02095 -0.01384 2.71790 R11 2.05174 0.00028 0.00076 -0.00242 -0.00166 2.05008 R12 2.05218 0.00043 0.00073 -0.00232 -0.00158 2.05060 R13 2.78168 -0.00285 -0.02194 0.07697 0.05503 2.83671 R14 2.78582 -0.00404 -0.02223 0.07789 0.05566 2.84148 R15 5.06577 0.00221 0.01044 0.01616 0.02661 5.09238 R16 2.04533 0.00463 0.00230 -0.00270 -0.00039 2.04493 R17 2.05593 -0.00120 -0.00130 0.00410 0.00280 2.05873 R18 2.05185 -0.00128 -0.00076 0.00214 0.00138 2.05323 R19 2.05450 -0.00080 -0.00090 0.00348 0.00258 2.05708 A1 2.04294 0.00090 -0.00026 0.00077 0.00042 2.04336 A2 2.15805 -0.00075 -0.00084 0.00357 0.00256 2.16061 A3 2.08178 -0.00012 0.00131 -0.00374 -0.00261 2.07918 A4 2.04843 -0.00258 -0.00197 0.00200 0.00007 2.04850 A5 2.16010 0.00632 -0.00177 0.01081 0.00901 2.16911 A6 2.07395 -0.00370 0.00372 -0.01256 -0.00888 2.06508 A7 2.04903 0.00016 -0.00408 0.01254 0.00849 2.05751 A8 2.12893 0.00040 -0.00023 0.00054 0.00036 2.12928 A9 2.10442 -0.00055 0.00470 -0.01305 -0.00833 2.09609 A10 2.13053 0.00165 -0.00025 0.00186 0.00163 2.13215 A11 2.04678 -0.00101 -0.00396 0.01046 0.00652 2.05331 A12 2.10509 -0.00064 0.00453 -0.01230 -0.00775 2.09733 A13 2.09842 0.00033 0.00254 -0.00690 -0.00437 2.09405 A14 2.10009 0.00035 0.00639 -0.01714 -0.01073 2.08936 A15 2.08443 -0.00067 -0.00882 0.02404 0.01524 2.09967 A16 2.11142 -0.00072 -0.00088 0.00125 0.00037 2.11178 A17 2.09150 0.00072 0.00856 -0.02282 -0.01425 2.07724 A18 2.08017 0.00000 -0.00762 0.02159 0.01397 2.09414 A19 2.04873 0.00356 0.00164 -0.04739 -0.04575 2.00297 A20 2.01120 0.00666 -0.01290 0.02995 0.01705 2.02825 A21 2.16236 0.01430 0.00076 0.01719 0.01780 2.18016 A22 2.08520 -0.00589 0.01572 -0.05132 -0.03575 2.04945 A23 2.03481 -0.00828 -0.01624 0.03513 0.01874 2.05354 A24 1.87488 0.01681 0.00052 0.01772 0.01825 1.89312 A25 2.13573 0.00067 0.00703 -0.01329 -0.00513 2.13060 A26 2.08793 0.00143 0.01672 -0.03810 -0.02026 2.06767 A27 2.04251 -0.00121 -0.01594 0.04734 0.03254 2.07505 D1 0.11766 0.00016 0.01022 0.00506 0.01523 0.13289 D2 -2.98319 -0.00098 0.01098 -0.00185 0.00909 -2.97411 D3 -2.99307 -0.00090 -0.00738 -0.01793 -0.02542 -3.01848 D4 0.18927 -0.00204 -0.00662 -0.02484 -0.03157 0.15770 D5 3.09841 -0.00058 -0.02250 -0.00495 -0.02750 3.07091 D6 -0.08625 -0.00024 -0.00625 -0.00459 -0.01080 -0.09705 D7 -0.07264 0.00042 -0.00570 0.01712 0.01126 -0.06138 D8 3.02588 0.00076 0.01054 0.01748 0.02797 3.05385 D9 0.12901 -0.00238 -0.03283 0.02830 -0.00447 0.12454 D10 3.06748 0.00278 0.03671 0.00980 0.04643 3.11391 D11 -2.98107 -0.00348 -0.05079 0.00475 -0.04595 -3.02702 D12 -0.04260 0.00167 0.01875 -0.01374 0.00494 -0.03766 D13 -0.07881 -0.00039 -0.00906 -0.00233 -0.01137 -0.09018 D14 3.10517 -0.00061 -0.02096 -0.00262 -0.02361 3.08156 D15 3.02412 0.00093 -0.00992 0.00478 -0.00518 3.01894 D16 -0.07508 0.00072 -0.02182 0.00449 -0.01742 -0.09250 D17 0.07629 -0.00176 -0.03989 -0.00629 -0.04598 0.03030 D18 -3.11033 0.00151 -0.03236 0.02220 -0.01039 -3.12072 D19 -3.02401 -0.00295 -0.03898 -0.01363 -0.05239 -3.07639 D20 0.07257 0.00032 -0.03145 0.01486 -0.01679 0.05577 D21 0.00895 0.00016 0.00018 0.00141 0.00162 0.01057 D22 -3.11689 -0.00005 -0.00819 0.00003 -0.00795 -3.12483 D23 3.10613 0.00053 0.01688 0.00241 0.01909 3.12522 D24 -0.01971 0.00032 0.00850 0.00103 0.00953 -0.01018 D25 0.00114 0.00050 0.00311 -0.00086 0.00229 0.00343 D26 -3.11669 0.00015 -0.00490 -0.00141 -0.00613 -3.12282 D27 3.09895 0.00072 0.01531 0.00000 0.01518 3.11413 D28 -0.01888 0.00037 0.00729 -0.00055 0.00676 -0.01212 D29 0.03679 -0.00034 0.00164 0.00140 0.00298 0.03977 D30 -3.12046 -0.00013 0.00995 0.00238 0.01238 -3.10807 D31 -3.12835 0.00001 0.00965 0.00139 0.01109 -3.11726 D32 -0.00241 0.00023 0.01797 0.00237 0.02049 0.01808 D33 1.92556 -0.00930 -0.00237 -0.05549 -0.05786 1.86770 D34 -1.12946 -0.01288 -0.15169 -0.63906 -0.79075 -1.92021 D35 1.13917 0.00676 -0.02421 0.08620 0.06242 1.20159 D36 -1.95859 0.00354 -0.03203 0.06050 0.02804 -1.93055 Item Value Threshold Converged? Maximum Force 0.016809 0.000450 NO RMS Force 0.003802 0.000300 NO Maximum Displacement 1.727752 0.001800 NO RMS Displacement 0.375596 0.001200 NO Predicted change in Energy=-7.005769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698361 -0.247374 0.880263 2 6 0 -1.104459 1.114880 0.440994 3 1 0 -1.196746 -2.354317 0.697314 4 6 0 -1.517794 -1.350295 0.441237 5 6 0 -2.377400 1.243028 -0.246122 6 6 0 -3.130431 0.164748 -0.578367 7 6 0 -2.676314 -1.158888 -0.246197 8 1 0 -2.704618 2.241133 -0.517717 9 1 0 -4.067215 0.305443 -1.107094 10 1 0 -3.263319 -2.023151 -0.539419 11 16 0 2.882079 -0.318120 -0.168783 12 8 0 2.314321 -1.503081 -0.894655 13 8 0 2.352090 1.013058 -0.624892 14 6 0 -0.344557 2.233275 0.607763 15 1 0 0.642656 2.250938 1.050601 16 1 0 -0.760285 3.178685 0.261014 17 6 0 0.406175 -0.502506 1.660663 18 1 0 0.995963 0.294999 2.104136 19 1 0 0.608179 -1.531286 1.953515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487820 0.000000 3 H 2.172801 3.479877 0.000000 4 C 1.442446 2.499587 1.084761 0.000000 5 C 2.511814 1.452215 3.901910 2.817217 0.000000 6 C 2.865730 2.458944 3.422306 2.436297 1.356515 7 C 2.451952 2.848330 2.123295 1.360651 2.420445 8 H 3.488851 2.179009 4.986796 3.902115 1.084918 9 H 3.950236 3.439431 4.309269 3.411502 2.115612 10 H 3.427520 3.933081 2.431029 2.112174 3.396882 11 S 3.731629 4.279930 4.640371 4.560306 5.486828 12 O 3.715291 4.508407 3.947982 4.061164 5.474847 13 O 3.627593 3.618593 5.067710 4.658119 4.750203 14 C 2.520527 1.362377 4.666931 3.774413 2.417055 15 H 2.840582 2.171327 4.971577 4.243554 3.437747 16 H 3.482124 2.100034 5.567312 4.595429 2.572744 17 C 1.376270 2.526964 2.631844 2.430516 3.798817 18 H 2.159345 2.801789 3.715642 3.433832 4.219247 19 H 2.123051 3.496147 2.348015 2.615244 4.631296 6 7 8 9 10 6 C 0.000000 7 C 1.438253 0.000000 8 H 2.120465 3.410963 0.000000 9 H 1.084856 2.195453 2.439452 0.000000 10 H 2.192277 1.085129 4.300783 2.528014 0.000000 11 S 6.045758 5.622154 6.154894 7.040024 6.388304 12 O 5.703245 5.044343 6.273035 6.636255 5.613086 13 O 5.547957 5.490502 5.204801 6.476165 6.384254 14 C 3.666988 4.203940 2.614700 4.529398 5.287000 15 H 4.608894 4.931953 3.696480 5.533848 6.004385 16 H 3.925044 4.768960 2.294746 4.589447 5.827948 17 C 4.238639 3.683571 4.685075 5.322075 4.540695 18 H 4.923404 4.596028 4.935165 5.995655 5.523015 19 H 4.823293 3.970555 5.595780 5.882194 4.630890 11 12 13 14 15 11 S 0.000000 12 O 1.501123 0.000000 13 O 1.503648 2.530840 0.000000 14 C 4.186147 4.825686 3.206287 0.000000 15 H 3.619665 4.546553 2.694771 1.082131 0.000000 16 H 5.067464 5.719065 3.893796 1.089433 1.858065 17 C 3.083986 3.342427 3.362630 3.026003 2.830115 18 H 3.016540 3.736831 3.130860 2.791602 2.249546 19 H 3.338644 3.320209 4.020335 4.109827 3.888658 16 17 18 19 16 H 0.000000 17 C 4.107410 0.000000 18 H 3.846707 1.086523 0.000000 19 H 5.188553 1.088557 1.873068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762733 -0.294212 0.788892 2 6 0 -1.265357 1.000216 0.254633 3 1 0 -1.070003 -2.443831 0.712801 4 6 0 -1.464968 -1.487936 0.385732 5 6 0 -2.514256 0.976952 -0.486067 6 6 0 -3.157049 -0.180442 -0.781685 7 6 0 -2.605396 -1.438210 -0.354756 8 1 0 -2.914196 1.925550 -0.828495 9 1 0 -4.079147 -0.152716 -1.352543 10 1 0 -3.102976 -2.365926 -0.617934 11 16 0 2.851866 -0.107246 -0.119280 12 8 0 2.419382 -1.376379 -0.794283 13 8 0 2.229307 1.144404 -0.673132 14 6 0 -0.612142 2.188866 0.383060 15 1 0 0.350194 2.318284 0.860729 16 1 0 -1.092463 3.073049 -0.034524 17 6 0 0.325487 -0.406884 1.623878 18 1 0 0.825189 0.463079 2.041004 19 1 0 0.602521 -1.395852 1.984642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575181 0.5672567 0.4926526 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 645.2510203346 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.82D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993901 -0.108272 -0.001460 -0.020895 Ang= -12.66 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.191658050 A.U. after 19 cycles NFock= 19 Conv=0.44D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018206677 0.001855596 0.007355054 2 6 0.006898757 0.004711898 0.002549272 3 1 0.000743526 -0.001025523 0.000418269 4 6 -0.008023394 -0.002578720 -0.004229651 5 6 -0.004547507 -0.002970369 -0.001528412 6 6 0.001416284 0.006114075 0.000370241 7 6 0.004815316 -0.005961878 0.003393162 8 1 0.000135675 0.001546378 -0.000167100 9 1 -0.000973465 -0.001582342 -0.000636888 10 1 -0.001850765 0.000184744 -0.000952625 11 16 -0.041893782 0.002540881 -0.033395381 12 8 0.021088616 0.020334544 0.017013050 13 8 0.019067932 -0.023113132 0.013183429 14 6 -0.008471261 -0.002356442 -0.002192134 15 1 0.000093800 -0.000870347 0.000068542 16 1 0.004813197 0.000080138 0.001089789 17 6 -0.014249134 0.002581864 -0.003662670 18 1 -0.000457707 -0.002699758 0.000803138 19 1 0.003187235 0.003208393 0.000520915 ------------------------------------------------------------------- Cartesian Forces: Max 0.041893782 RMS 0.010398709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.032554110 RMS 0.007185358 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 5.46D-03 DEPred=-7.01D-03 R=-7.80D-01 Trust test=-7.80D-01 RLast= 8.15D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68924. Iteration 1 RMS(Cart)= 0.12510491 RMS(Int)= 0.03887483 Iteration 2 RMS(Cart)= 0.09042367 RMS(Int)= 0.01744131 Iteration 3 RMS(Cart)= 0.06612193 RMS(Int)= 0.00372393 Iteration 4 RMS(Cart)= 0.00538516 RMS(Int)= 0.00002538 Iteration 5 RMS(Cart)= 0.00003328 RMS(Int)= 0.00002322 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81157 0.00089 0.00321 0.00000 0.00321 2.81478 R2 2.72583 0.00693 0.01201 0.00000 0.01200 2.73783 R3 2.60077 -0.01114 -0.01279 0.00000 -0.01279 2.58798 R4 2.74429 0.00319 0.00763 0.00000 0.00763 2.75192 R5 2.57452 -0.00625 -0.00795 0.00000 -0.00795 2.56657 R6 2.04990 0.00127 0.00145 0.00000 0.00145 2.05135 R7 2.57126 -0.00284 -0.00637 0.00000 -0.00637 2.56488 R8 2.56344 -0.00049 -0.00468 0.00000 -0.00467 2.55877 R9 2.05020 0.00142 0.00156 0.00000 0.00156 2.05176 R10 2.71790 0.00496 0.00954 0.00000 0.00954 2.72745 R11 2.05008 0.00095 0.00114 0.00000 0.00114 2.05122 R12 2.05060 0.00111 0.00109 0.00000 0.00109 2.05169 R13 2.83671 -0.03226 -0.03793 0.00000 -0.03793 2.79879 R14 2.84148 -0.03255 -0.03836 0.00000 -0.03836 2.80312 R15 5.09238 0.00099 -0.01834 0.00000 -0.01834 5.07404 R16 2.04493 -0.00280 0.00027 0.00000 0.00027 2.04520 R17 2.05873 -0.00211 -0.00193 0.00000 -0.00193 2.05680 R18 2.05323 -0.00190 -0.00095 0.00000 -0.00095 2.05228 R19 2.05708 -0.00230 -0.00178 0.00000 -0.00178 2.05530 A1 2.04336 -0.00041 -0.00029 0.00000 -0.00026 2.04310 A2 2.16061 -0.00247 -0.00176 0.00000 -0.00170 2.15891 A3 2.07918 0.00289 0.00180 0.00000 0.00186 2.08104 A4 2.04850 0.00068 -0.00005 0.00000 -0.00006 2.04844 A5 2.16911 -0.00808 -0.00621 0.00000 -0.00620 2.16291 A6 2.06508 0.00742 0.00612 0.00000 0.00613 2.07120 A7 2.05751 -0.00022 -0.00585 0.00000 -0.00583 2.05168 A8 2.12928 -0.00037 -0.00025 0.00000 -0.00025 2.12903 A9 2.09609 0.00058 0.00574 0.00000 0.00576 2.10185 A10 2.13215 -0.00136 -0.00112 0.00000 -0.00111 2.13104 A11 2.05331 0.00003 -0.00449 0.00000 -0.00449 2.04881 A12 2.09733 0.00132 0.00534 0.00000 0.00535 2.10268 A13 2.09405 0.00158 0.00301 0.00000 0.00302 2.09707 A14 2.08936 0.00097 0.00740 0.00000 0.00740 2.09676 A15 2.09967 -0.00254 -0.01051 0.00000 -0.01051 2.08916 A16 2.11178 -0.00020 -0.00025 0.00000 -0.00026 2.11153 A17 2.07724 0.00191 0.00982 0.00000 0.00983 2.08707 A18 2.09414 -0.00171 -0.00963 0.00000 -0.00963 2.08451 A19 2.00297 0.02531 0.03153 0.00000 0.03153 2.03451 A20 2.02825 0.00129 -0.01175 0.00000 -0.01175 2.01650 A21 2.18016 -0.01386 -0.01227 0.00000 -0.01223 2.16793 A22 2.04945 0.01143 0.02464 0.00000 0.02468 2.07412 A23 2.05354 0.00242 -0.01291 0.00000 -0.01288 2.04067 A24 1.89312 -0.01054 -0.01258 0.00000 -0.01258 1.88055 A25 2.13060 0.00002 0.00354 0.00000 0.00360 2.13420 A26 2.06767 0.00399 0.01396 0.00000 0.01402 2.08169 A27 2.07505 -0.00390 -0.02243 0.00000 -0.02237 2.05268 D1 0.13289 0.00086 -0.01050 0.00000 -0.01050 0.12240 D2 -2.97411 0.00034 -0.00626 0.00000 -0.00626 -2.98036 D3 -3.01848 0.00268 0.01752 0.00000 0.01753 -3.00095 D4 0.15770 0.00217 0.02176 0.00000 0.02177 0.17948 D5 3.07091 0.00021 0.01896 0.00000 0.01896 3.08987 D6 -0.09705 -0.00034 0.00744 0.00000 0.00744 -0.08961 D7 -0.06138 -0.00150 -0.00776 0.00000 -0.00774 -0.06912 D8 3.05385 -0.00204 -0.01928 0.00000 -0.01927 3.03458 D9 0.12454 -0.00032 0.00308 0.00000 0.00308 0.12763 D10 3.11391 0.00017 -0.03200 0.00000 -0.03201 3.08190 D11 -3.02702 0.00152 0.03167 0.00000 0.03168 -2.99534 D12 -0.03766 0.00201 -0.00341 0.00000 -0.00341 -0.04107 D13 -0.09018 -0.00085 0.00784 0.00000 0.00783 -0.08235 D14 3.08156 -0.00029 0.01627 0.00000 0.01627 3.09784 D15 3.01894 -0.00067 0.00357 0.00000 0.00358 3.02252 D16 -0.09250 -0.00011 0.01201 0.00000 0.01202 -0.08048 D17 0.03030 0.00450 0.03169 0.00000 0.03166 0.06196 D18 -3.12072 0.00289 0.00716 0.00000 0.00720 -3.11352 D19 -3.07639 0.00410 0.03611 0.00000 0.03607 -3.04032 D20 0.05577 0.00250 0.01158 0.00000 0.01161 0.06738 D21 0.01057 -0.00019 -0.00111 0.00000 -0.00112 0.00945 D22 -3.12483 0.00020 0.00548 0.00000 0.00545 -3.11938 D23 3.12522 -0.00076 -0.01316 0.00000 -0.01314 3.11209 D24 -0.01018 -0.00037 -0.00657 0.00000 -0.00657 -0.01674 D25 0.00343 0.00024 -0.00158 0.00000 -0.00158 0.00185 D26 -3.12282 0.00040 0.00422 0.00000 0.00420 -3.11861 D27 3.11413 -0.00036 -0.01046 0.00000 -0.01044 3.10368 D28 -0.01212 -0.00020 -0.00466 0.00000 -0.00466 -0.01678 D29 0.03977 0.00026 -0.00205 0.00000 -0.00205 0.03772 D30 -3.10807 -0.00012 -0.00853 0.00000 -0.00854 -3.11661 D31 -3.11726 0.00013 -0.00764 0.00000 -0.00765 -3.12491 D32 0.01808 -0.00025 -0.01412 0.00000 -0.01414 0.00394 D33 1.86770 0.01356 0.03988 0.00000 0.03988 1.90758 D34 -1.92021 0.01526 0.54502 0.00000 0.54502 -1.37519 D35 1.20159 0.00565 -0.04302 0.00000 -0.04310 1.15849 D36 -1.93055 0.00722 -0.01933 0.00000 -0.01925 -1.94981 Item Value Threshold Converged? Maximum Force 0.032554 0.000450 NO RMS Force 0.007185 0.000300 NO Maximum Displacement 1.210004 0.001800 NO RMS Displacement 0.266843 0.001200 NO Predicted change in Energy=-5.409999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646595 -0.224581 0.963699 2 6 0 -1.049114 1.120701 0.466854 3 1 0 -1.109086 -2.345539 0.822372 4 6 0 -1.425320 -1.356843 0.504808 5 6 0 -2.278910 1.207691 -0.308199 6 6 0 -2.989450 0.108793 -0.656026 7 6 0 -2.537797 -1.202761 -0.257332 8 1 0 -2.594644 2.193774 -0.634988 9 1 0 -3.890684 0.208900 -1.252667 10 1 0 -3.103839 -2.077561 -0.562423 11 16 0 2.316008 -0.526998 -0.355890 12 8 0 1.761282 -1.230978 -1.534962 13 8 0 2.379461 0.952830 -0.435909 14 6 0 -0.317929 2.249236 0.657672 15 1 0 0.651046 2.272372 1.139201 16 1 0 -0.703825 3.194734 0.281169 17 6 0 0.390840 -0.434466 1.832723 18 1 0 0.921119 0.383591 2.311286 19 1 0 0.587401 -1.441726 2.192863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489516 0.000000 3 H 2.175393 3.484940 0.000000 4 C 1.448797 2.506232 1.085528 0.000000 5 C 2.516660 1.456253 3.907956 2.822487 0.000000 6 C 2.867685 2.459619 3.427124 2.437648 1.354041 7 C 2.454465 2.852911 2.124363 1.357278 2.424848 8 H 3.492726 2.180414 4.993610 3.908111 1.085743 9 H 3.952758 3.444221 4.309088 3.408561 2.118353 10 H 3.435205 3.938298 2.443054 2.115618 3.396766 11 S 3.257266 3.836126 4.052981 3.927720 4.911689 12 O 3.613034 4.175642 3.877922 3.785623 4.875983 13 O 3.535847 3.549407 4.963110 4.549275 4.667086 14 C 2.514248 1.358173 4.665298 3.775379 2.421398 15 H 2.819476 2.160773 4.952125 4.229061 3.437027 16 H 3.487239 2.110762 5.581376 4.613830 2.603188 17 C 1.369499 2.521430 2.631118 2.431579 3.795760 18 H 2.154899 2.797691 3.713051 3.434858 4.216755 19 H 2.124861 3.496187 2.360760 2.628266 4.635781 6 7 8 9 10 6 C 0.000000 7 C 1.443303 0.000000 8 H 2.122135 3.417938 0.000000 9 H 1.085460 2.194033 2.449688 0.000000 10 H 2.191345 1.085706 4.302191 2.514650 0.000000 11 S 5.351841 4.901611 5.620942 6.314173 5.641068 12 O 5.013679 4.484999 5.613641 5.839321 5.033085 13 O 5.439307 5.371954 5.130429 6.366730 6.266247 14 C 3.666650 4.204918 2.618679 4.536182 5.288771 15 H 4.599688 4.918900 3.699788 5.532293 5.993046 16 H 3.952904 4.794935 2.327330 4.628600 5.853957 17 C 4.232655 3.679066 4.680850 5.316484 4.544147 18 H 4.916605 4.591123 4.931316 5.990470 5.524107 19 H 4.828473 3.978370 5.598126 5.886382 4.649854 11 12 13 14 15 11 S 0.000000 12 O 1.481053 0.000000 13 O 1.483347 2.521721 0.000000 14 C 3.958838 4.608975 3.186299 0.000000 15 H 3.583833 4.545022 2.685066 1.082275 0.000000 16 H 4.834927 5.381636 3.879044 1.088410 1.850039 17 C 2.916309 3.722075 3.320526 3.014192 2.806359 18 H 3.144633 4.255154 3.161942 2.783938 2.239244 19 H 3.212623 3.913961 3.981937 4.098736 3.861189 16 17 18 19 16 H 0.000000 17 C 4.095937 0.000000 18 H 3.829404 1.086019 0.000000 19 H 5.178668 1.087617 1.859348 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648383 -0.072497 0.933018 2 6 0 -1.124737 1.078621 0.116517 3 1 0 -0.915190 -2.206451 1.260720 4 6 0 -1.289252 -1.351807 0.705715 5 6 0 -2.293448 0.864058 -0.725356 6 6 0 -2.878083 -0.351021 -0.848690 7 6 0 -2.348179 -1.486578 -0.132565 8 1 0 -2.666071 1.714145 -1.288689 9 1 0 -3.735436 -0.479477 -1.501889 10 1 0 -2.811797 -2.460254 -0.258154 11 16 0 2.422856 -0.362920 -0.112415 12 8 0 2.023827 -1.366646 -1.125740 13 8 0 2.365410 1.059544 -0.529086 14 6 0 -0.509921 2.289166 0.081657 15 1 0 0.413119 2.517994 0.598332 16 1 0 -0.944894 3.081636 -0.524501 17 6 0 0.332471 0.024665 1.883813 18 1 0 0.751931 0.978785 2.189010 19 1 0 0.585941 -0.850491 2.477752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5035164 0.6612859 0.5825102 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.8908571509 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.83D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Lowest energy guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999095 -0.041234 -0.005872 -0.008594 Ang= -4.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997750 0.065870 -0.003017 0.012124 Ang= 7.69 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.199762886 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002941958 0.001482667 0.003817574 2 6 0.002331254 0.000852628 0.000716763 3 1 0.000406005 -0.000831416 -0.000174490 4 6 -0.002558939 -0.000710546 -0.001988021 5 6 -0.001728566 -0.001385733 -0.000111037 6 6 0.000670426 0.001845370 -0.000457143 7 6 0.001324608 -0.001642710 0.001637709 8 1 -0.000137435 0.000842891 0.000159025 9 1 -0.000388072 -0.000852318 -0.000361936 10 1 -0.000895841 -0.000014183 -0.000462540 11 16 -0.004205814 0.008375878 -0.012193578 12 8 0.003336678 0.002560463 0.011010820 13 8 0.000478534 -0.009274987 0.002928260 14 6 -0.002288306 -0.000348796 -0.001998630 15 1 -0.000055481 -0.000612001 0.001143218 16 1 0.002751488 -0.000521133 0.000192443 17 6 -0.005072679 0.000536470 -0.002334678 18 1 0.001194838 -0.002010509 -0.001442498 19 1 0.001895344 0.001707965 -0.000081261 ------------------------------------------------------------------- Cartesian Forces: Max 0.012193578 RMS 0.003238018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011233020 RMS 0.002624060 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00781 0.00962 0.01064 0.01517 0.01614 Eigenvalues --- 0.01719 0.01802 0.01931 0.01984 0.02044 Eigenvalues --- 0.02182 0.02293 0.02421 0.02807 0.03083 Eigenvalues --- 0.05921 0.11007 0.13957 0.15688 0.15989 Eigenvalues --- 0.15992 0.15998 0.15999 0.16007 0.16020 Eigenvalues --- 0.21115 0.22014 0.22464 0.24369 0.24992 Eigenvalues --- 0.25482 0.26669 0.32767 0.34129 0.34782 Eigenvalues --- 0.34807 0.34890 0.34965 0.35055 0.35608 Eigenvalues --- 0.35928 0.35971 0.36011 0.36205 0.50393 Eigenvalues --- 0.53100 0.54867 0.56261 0.62395 0.79209 Eigenvalues --- 1.17685 RFO step: Lambda=-2.20804116D-03 EMin= 7.80878692D-03 Quartic linear search produced a step of 0.16115. Iteration 1 RMS(Cart)= 0.07575180 RMS(Int)= 0.00262957 Iteration 2 RMS(Cart)= 0.00435072 RMS(Int)= 0.00004784 Iteration 3 RMS(Cart)= 0.00001921 RMS(Int)= 0.00004665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81478 -0.00006 -0.00023 0.00095 0.00073 2.81551 R2 2.73783 0.00303 -0.00087 0.00941 0.00855 2.74638 R3 2.58798 -0.00399 0.00093 -0.00872 -0.00779 2.58019 R4 2.75192 0.00181 -0.00055 0.00596 0.00540 2.75732 R5 2.56657 0.00031 0.00058 -0.00286 -0.00229 2.56429 R6 2.05135 0.00082 -0.00011 0.00210 0.00199 2.05334 R7 2.56488 -0.00115 0.00046 -0.00328 -0.00281 2.56207 R8 2.55877 0.00003 0.00034 -0.00145 -0.00113 2.55764 R9 2.05176 0.00076 -0.00011 0.00211 0.00200 2.05376 R10 2.72745 0.00078 -0.00069 0.00465 0.00395 2.73139 R11 2.05122 0.00044 -0.00008 0.00131 0.00123 2.05245 R12 2.05169 0.00061 -0.00008 0.00162 0.00155 2.05323 R13 2.79879 -0.01123 0.00276 -0.01962 -0.01686 2.78192 R14 2.80312 -0.01094 0.00279 -0.01944 -0.01665 2.78647 R15 5.07404 -0.00209 0.00133 -0.07182 -0.07048 5.00356 R16 2.04520 0.00091 -0.00002 0.00016 0.00014 2.04535 R17 2.05680 -0.00149 0.00014 -0.00362 -0.00348 2.05332 R18 2.05228 -0.00157 0.00007 -0.00345 -0.00338 2.04890 R19 2.05530 -0.00127 0.00013 -0.00330 -0.00317 2.05213 A1 2.04310 0.00020 0.00003 0.00046 0.00041 2.04351 A2 2.15891 -0.00063 0.00014 -0.00212 -0.00212 2.15678 A3 2.08104 0.00044 -0.00012 0.00207 0.00181 2.08284 A4 2.04844 -0.00095 0.00000 -0.00134 -0.00132 2.04712 A5 2.16291 0.00091 0.00045 -0.00306 -0.00262 2.16029 A6 2.07120 0.00003 -0.00044 0.00437 0.00392 2.07512 A7 2.05168 -0.00001 0.00043 -0.00203 -0.00164 2.05004 A8 2.12903 0.00024 0.00002 0.00056 0.00060 2.12963 A9 2.10185 -0.00021 -0.00041 0.00174 0.00130 2.10315 A10 2.13104 0.00052 0.00008 0.00059 0.00066 2.13170 A11 2.04881 -0.00057 0.00033 -0.00343 -0.00310 2.04572 A12 2.10268 0.00007 -0.00039 0.00293 0.00255 2.10523 A13 2.09707 0.00037 -0.00022 0.00205 0.00181 2.09888 A14 2.09676 0.00073 -0.00054 0.00628 0.00575 2.10251 A15 2.08916 -0.00109 0.00076 -0.00830 -0.00753 2.08164 A16 2.11153 -0.00033 0.00002 -0.00103 -0.00102 2.11051 A17 2.08707 0.00098 -0.00071 0.00776 0.00704 2.09411 A18 2.08451 -0.00065 0.00070 -0.00665 -0.00596 2.07856 A19 2.03451 0.00914 -0.00229 0.04042 0.03813 2.07264 A20 2.01650 -0.00636 0.00085 -0.03780 -0.03694 1.97955 A21 2.16793 0.00285 0.00090 -0.00206 -0.00116 2.16677 A22 2.07412 0.00065 -0.00178 0.01694 0.01515 2.08927 A23 2.04067 -0.00347 0.00094 -0.01492 -0.01398 2.02668 A24 1.88055 0.00323 0.00091 -0.00420 -0.00329 1.87726 A25 2.13420 0.00064 -0.00025 0.00556 0.00512 2.13931 A26 2.08169 0.00199 -0.00100 0.01554 0.01434 2.09603 A27 2.05268 -0.00215 0.00164 -0.01587 -0.01443 2.03825 D1 0.12240 -0.00046 0.00076 -0.01236 -0.01159 0.11081 D2 -2.98036 -0.00030 0.00046 -0.01129 -0.01084 -2.99120 D3 -3.00095 -0.00176 -0.00127 -0.03942 -0.04066 -3.04160 D4 0.17948 -0.00159 -0.00158 -0.03835 -0.03990 0.13957 D5 3.08987 -0.00040 -0.00138 -0.00342 -0.00481 3.08506 D6 -0.08961 0.00004 -0.00054 0.00470 0.00415 -0.08546 D7 -0.06912 0.00082 0.00057 0.02233 0.02293 -0.04619 D8 3.03458 0.00126 0.00140 0.03045 0.03189 3.06647 D9 0.12763 -0.00108 -0.00022 -0.00976 -0.00999 0.11763 D10 3.08190 0.00169 0.00232 0.02178 0.02411 3.10602 D11 -2.99534 -0.00240 -0.00230 -0.03736 -0.03967 -3.03501 D12 -0.04107 0.00037 0.00025 -0.00582 -0.00556 -0.04663 D13 -0.08235 0.00036 -0.00057 0.00940 0.00884 -0.07351 D14 3.09784 0.00008 -0.00118 0.00638 0.00520 3.10304 D15 3.02252 0.00022 -0.00026 0.00823 0.00798 3.03050 D16 -0.08048 -0.00006 -0.00087 0.00521 0.00434 -0.07614 D17 0.06196 -0.00314 -0.00231 -0.03774 -0.04004 0.02192 D18 -3.11352 -0.00250 -0.00051 -0.03953 -0.04004 3.12962 D19 -3.04032 -0.00295 -0.00263 -0.03654 -0.03917 -3.07949 D20 0.06738 -0.00231 -0.00084 -0.03833 -0.03917 0.02821 D21 0.00945 0.00034 0.00008 0.00628 0.00637 0.01582 D22 -3.11938 -0.00007 -0.00040 -0.00104 -0.00147 -3.12085 D23 3.11209 0.00080 0.00096 0.01455 0.01553 3.12762 D24 -0.01674 0.00039 0.00048 0.00723 0.00769 -0.00905 D25 0.00185 0.00006 0.00011 0.00145 0.00155 0.00340 D26 -3.11861 -0.00007 -0.00031 0.00019 -0.00014 -3.11875 D27 3.10368 0.00034 0.00076 0.00442 0.00519 3.10887 D28 -0.01678 0.00021 0.00034 0.00316 0.00350 -0.01328 D29 0.03772 -0.00043 0.00015 -0.00971 -0.00956 0.02817 D30 -3.11661 -0.00001 0.00062 -0.00229 -0.00169 -3.11831 D31 -3.12491 -0.00028 0.00055 -0.00828 -0.00773 -3.13264 D32 0.00394 0.00014 0.00102 -0.00087 0.00014 0.00408 D33 1.90758 -0.00362 -0.00290 -0.01296 -0.01586 1.89172 D34 -1.37519 -0.00541 -0.03960 -0.08137 -0.12097 -1.49616 D35 1.15849 -0.00210 0.00311 0.07016 0.07327 1.23177 D36 -1.94981 -0.00280 0.00142 0.07135 0.07276 -1.87704 Item Value Threshold Converged? Maximum Force 0.011233 0.000450 NO RMS Force 0.002624 0.000300 NO Maximum Displacement 0.354206 0.001800 NO RMS Displacement 0.078506 0.001200 NO Predicted change in Energy=-1.408491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664664 -0.239668 0.944255 2 6 0 -1.060639 1.110835 0.455221 3 1 0 -1.154663 -2.358914 0.810681 4 6 0 -1.469613 -1.365912 0.501785 5 6 0 -2.300723 1.209181 -0.307360 6 6 0 -3.029218 0.118395 -0.640960 7 6 0 -2.592500 -1.199691 -0.239608 8 1 0 -2.607347 2.200059 -0.631826 9 1 0 -3.937456 0.221129 -1.227634 10 1 0 -3.180172 -2.064065 -0.536314 11 16 0 2.421055 -0.423132 -0.275829 12 8 0 1.864715 -1.265229 -1.347524 13 8 0 2.393251 1.042148 -0.438418 14 6 0 -0.315141 2.229220 0.641761 15 1 0 0.643358 2.243617 1.144309 16 1 0 -0.662434 3.179950 0.246627 17 6 0 0.405589 -0.462689 1.762227 18 1 0 0.982807 0.343372 2.201131 19 1 0 0.623759 -1.467437 2.111727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489902 0.000000 3 H 2.179254 3.489176 0.000000 4 C 1.453324 2.510718 1.086583 0.000000 5 C 2.518411 1.459113 3.910853 2.824281 0.000000 6 C 2.869186 2.462083 3.429034 2.437499 1.353442 7 C 2.457586 2.857956 2.124684 1.355791 2.427424 8 H 3.494326 2.181831 4.997535 3.910968 1.086801 9 H 3.954820 3.449588 4.307585 3.405854 2.121802 10 H 3.442134 3.944052 2.450309 2.119216 3.397056 11 S 3.323240 3.874232 4.208743 4.078089 4.996061 12 O 3.563957 4.177710 3.869191 3.814161 4.955353 13 O 3.592448 3.568286 5.071013 4.648059 4.698774 14 C 2.511787 1.356963 4.667366 3.778541 2.425664 15 H 2.813831 2.159084 4.952523 4.231570 3.441659 16 H 3.490054 2.117385 5.589228 4.624015 2.621989 17 C 1.365379 2.516757 2.633533 2.433292 3.795058 18 H 2.152634 2.795151 3.715438 3.438574 4.221815 19 H 2.128484 3.496955 2.377023 2.642807 4.644229 6 7 8 9 10 6 C 0.000000 7 C 1.445391 0.000000 8 H 2.124002 3.422332 0.000000 9 H 1.086111 2.191764 2.457711 0.000000 10 H 2.190176 1.086524 4.303488 2.504698 0.000000 11 S 5.489266 5.073469 5.682666 6.461552 5.842452 12 O 5.134611 4.593315 5.702612 5.990728 5.171759 13 O 5.504318 5.470200 5.136550 6.432323 6.381316 14 C 3.669764 4.209585 2.622419 4.544033 5.294200 15 H 4.603430 4.923654 3.704542 5.540797 6.000000 16 H 3.970213 4.810700 2.348308 4.653368 5.869557 17 C 4.232123 3.679545 4.679691 5.316852 4.550316 18 H 4.921832 4.595767 4.935801 5.998363 5.533512 19 H 4.841114 3.993093 5.605146 5.899769 4.673112 11 12 13 14 15 11 S 0.000000 12 O 1.472131 0.000000 13 O 1.474535 2.535708 0.000000 14 C 3.919657 4.573860 3.148224 0.000000 15 H 3.505503 4.473583 2.647768 1.082350 0.000000 16 H 4.771066 5.356064 3.791662 1.086569 1.840556 17 C 2.866590 3.527559 3.325384 3.003543 2.786118 18 H 2.965033 3.994786 3.073249 2.769968 2.200688 19 H 3.165639 3.680663 3.991536 4.087494 3.835127 16 17 18 19 16 H 0.000000 17 C 4.087364 0.000000 18 H 3.817470 1.084229 0.000000 19 H 5.170213 1.085940 1.848226 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667700 -0.167266 0.896582 2 6 0 -1.115594 1.063092 0.185654 3 1 0 -1.020951 -2.310636 1.070729 4 6 0 -1.376889 -1.399898 0.596884 5 6 0 -2.313777 0.959652 -0.640584 6 6 0 -2.955123 -0.216264 -0.834754 7 6 0 -2.463569 -1.425198 -0.213458 8 1 0 -2.660400 1.866499 -1.129070 9 1 0 -3.832910 -0.266024 -1.472446 10 1 0 -2.980298 -2.362656 -0.399737 11 16 0 2.488091 -0.323055 -0.133288 12 8 0 2.045500 -1.354132 -1.086264 13 8 0 2.381559 1.095175 -0.522553 14 6 0 -0.450565 2.245043 0.231231 15 1 0 0.475070 2.400948 0.770095 16 1 0 -0.831269 3.098794 -0.322671 17 6 0 0.365570 -0.189930 1.788825 18 1 0 0.867268 0.710916 2.123979 19 1 0 0.623448 -1.112681 2.299995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5597584 0.6443764 0.5638102 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.0313134453 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.84D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 -0.034728 -0.001435 0.007228 Ang= -4.07 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) = -858.200892265 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000547952 0.000156659 -0.000071258 2 6 -0.000118351 -0.000325379 -0.000329397 3 1 0.000089851 -0.000013321 -0.000060770 4 6 0.000032381 0.000193516 0.000527064 5 6 0.000255036 -0.000045195 -0.000204560 6 6 0.000131289 0.000120510 -0.000089409 7 6 0.000034312 -0.000021074 0.000040859 8 1 -0.000094983 0.000094857 0.000192048 9 1 -0.000076360 -0.000124995 0.000046615 10 1 -0.000092736 0.000059614 -0.000092293 11 16 -0.001861674 -0.001927408 0.000965088 12 8 0.001078779 0.002389568 0.000429925 13 8 -0.000831793 -0.000170323 -0.001198285 14 6 -0.000318689 0.000334631 -0.001027479 15 1 0.000076369 -0.001010965 0.000628469 16 1 0.000548436 -0.000024330 0.000070801 17 6 0.000223464 0.000501258 -0.000137185 18 1 -0.000236587 -0.000375233 0.000467628 19 1 0.000613305 0.000187610 -0.000157862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389568 RMS 0.000630169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004821712 RMS 0.001214816 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 DE= -1.13D-03 DEPred=-1.41D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 2.1213D-01 6.6822D-01 Trust test= 8.02D-01 RLast= 2.23D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00706 0.01014 0.01287 0.01494 0.01614 Eigenvalues --- 0.01714 0.01833 0.01927 0.01986 0.02049 Eigenvalues --- 0.02176 0.02318 0.02420 0.02850 0.02942 Eigenvalues --- 0.06036 0.12619 0.13994 0.15964 0.15991 Eigenvalues --- 0.15997 0.15998 0.15999 0.16008 0.18693 Eigenvalues --- 0.21985 0.22435 0.23561 0.24392 0.24989 Eigenvalues --- 0.27820 0.28803 0.33013 0.34104 0.34783 Eigenvalues --- 0.34800 0.34887 0.34972 0.35300 0.35503 Eigenvalues --- 0.35914 0.35949 0.36059 0.36438 0.45542 Eigenvalues --- 0.52864 0.53210 0.56326 0.57509 0.65563 Eigenvalues --- 1.17595 RFO step: Lambda=-4.51137721D-04 EMin= 7.05953417D-03 Quartic linear search produced a step of -0.10969. Iteration 1 RMS(Cart)= 0.04774385 RMS(Int)= 0.00156393 Iteration 2 RMS(Cart)= 0.00256618 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00002018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81551 -0.00046 -0.00008 -0.00135 -0.00142 2.81409 R2 2.74638 -0.00037 -0.00094 0.00098 0.00005 2.74643 R3 2.58019 0.00052 0.00085 -0.00054 0.00031 2.58050 R4 2.75732 -0.00041 -0.00059 0.00020 -0.00039 2.75693 R5 2.56429 -0.00107 0.00025 -0.00106 -0.00081 2.56348 R6 2.05334 0.00002 -0.00022 0.00060 0.00038 2.05373 R7 2.56207 0.00035 0.00031 0.00005 0.00036 2.56244 R8 2.55764 0.00004 0.00012 0.00006 0.00017 2.55781 R9 2.05376 0.00006 -0.00022 0.00058 0.00036 2.05412 R10 2.73139 0.00032 -0.00043 0.00086 0.00042 2.73182 R11 2.05245 0.00003 -0.00013 0.00031 0.00017 2.05263 R12 2.05323 0.00003 -0.00017 0.00043 0.00026 2.05349 R13 2.78192 -0.00209 0.00185 -0.00312 -0.00127 2.78065 R14 2.78647 -0.00032 0.00183 -0.00173 0.00010 2.78656 R15 5.00356 -0.00132 0.00773 -0.08500 -0.07727 4.92629 R16 2.04535 -0.00099 -0.00002 -0.00101 -0.00102 2.04432 R17 2.05332 -0.00022 0.00038 -0.00148 -0.00110 2.05222 R18 2.04890 -0.00022 0.00037 -0.00152 -0.00115 2.04775 R19 2.05213 -0.00010 0.00035 -0.00092 -0.00058 2.05155 A1 2.04351 -0.00023 -0.00004 -0.00042 -0.00050 2.04301 A2 2.15678 -0.00055 0.00023 -0.00250 -0.00236 2.15443 A3 2.08284 0.00078 -0.00020 0.00268 0.00239 2.08523 A4 2.04712 0.00097 0.00014 0.00210 0.00226 2.04939 A5 2.16029 -0.00336 0.00029 -0.00901 -0.00873 2.15155 A6 2.07512 0.00238 -0.00043 0.00680 0.00635 2.08147 A7 2.05004 0.00010 0.00018 0.00029 0.00044 2.05049 A8 2.12963 -0.00027 -0.00007 -0.00046 -0.00051 2.12912 A9 2.10315 0.00017 -0.00014 0.00046 0.00029 2.10344 A10 2.13170 -0.00067 -0.00007 -0.00139 -0.00146 2.13024 A11 2.04572 0.00029 0.00034 0.00000 0.00033 2.04604 A12 2.10523 0.00038 -0.00028 0.00168 0.00139 2.10662 A13 2.09888 0.00000 -0.00020 0.00028 0.00007 2.09895 A14 2.10251 0.00014 -0.00063 0.00211 0.00147 2.10398 A15 2.08164 -0.00014 0.00083 -0.00230 -0.00147 2.08016 A16 2.11051 0.00021 0.00011 0.00049 0.00061 2.11111 A17 2.09411 0.00004 -0.00077 0.00181 0.00103 2.09514 A18 2.07856 -0.00025 0.00065 -0.00228 -0.00163 2.07693 A19 2.07264 -0.00413 -0.00418 -0.00852 -0.01270 2.05993 A20 1.97955 -0.00216 0.00405 -0.02322 -0.01917 1.96038 A21 2.16677 -0.00482 0.00013 -0.01483 -0.01471 2.15206 A22 2.08927 0.00286 -0.00166 0.01290 0.01124 2.10052 A23 2.02668 0.00194 0.00153 0.00185 0.00338 2.03006 A24 1.87726 -0.00442 0.00036 -0.00817 -0.00781 1.86945 A25 2.13931 0.00012 -0.00056 0.00296 0.00234 2.14165 A26 2.09603 0.00043 -0.00157 0.00616 0.00452 2.10056 A27 2.03825 -0.00054 0.00158 -0.00563 -0.00411 2.03414 D1 0.11081 -0.00005 0.00127 -0.00642 -0.00515 0.10565 D2 -2.99120 0.00014 0.00119 -0.00318 -0.00201 -2.99321 D3 -3.04160 -0.00013 0.00446 -0.03367 -0.02918 -3.07078 D4 0.13957 0.00006 0.00438 -0.03042 -0.02603 0.11354 D5 3.08506 -0.00003 0.00053 -0.00866 -0.00814 3.07692 D6 -0.08546 0.00005 -0.00046 0.00292 0.00246 -0.08300 D7 -0.04619 0.00005 -0.00251 0.01742 0.01492 -0.03127 D8 3.06647 0.00013 -0.00350 0.02899 0.02552 3.09199 D9 0.11763 0.00045 0.00110 0.00591 0.00700 0.12463 D10 3.10602 0.00048 -0.00265 0.03308 0.03044 3.13645 D11 -3.03501 0.00037 0.00435 -0.02194 -0.01759 -3.05260 D12 -0.04663 0.00039 0.00061 0.00523 0.00584 -0.04078 D13 -0.07351 0.00010 -0.00097 0.00489 0.00392 -0.06959 D14 3.10304 -0.00001 -0.00057 -0.00495 -0.00551 3.09753 D15 3.03050 -0.00021 -0.00088 0.00144 0.00056 3.03106 D16 -0.07614 -0.00033 -0.00048 -0.00839 -0.00888 -0.08502 D17 0.02192 -0.00017 0.00439 -0.03208 -0.02768 -0.00576 D18 3.12962 -0.00071 0.00439 -0.03503 -0.03064 3.09898 D19 -3.07949 0.00006 0.00430 -0.02868 -0.02438 -3.10387 D20 0.02821 -0.00048 0.00430 -0.03164 -0.02735 0.00087 D21 0.01582 0.00004 -0.00070 0.00269 0.00199 0.01781 D22 -3.12085 -0.00002 0.00016 -0.00382 -0.00366 -3.12451 D23 3.12762 0.00012 -0.00170 0.01461 0.01291 3.14053 D24 -0.00905 0.00007 -0.00084 0.00810 0.00726 -0.00179 D25 0.00340 -0.00008 -0.00017 0.00051 0.00033 0.00373 D26 -3.11875 -0.00009 0.00002 -0.00466 -0.00465 -3.12340 D27 3.10887 0.00003 -0.00057 0.01063 0.01006 3.11893 D28 -0.01328 0.00002 -0.00038 0.00547 0.00508 -0.00820 D29 0.02817 -0.00002 0.00105 -0.00457 -0.00352 0.02465 D30 -3.11831 0.00004 0.00019 0.00190 0.00208 -3.11622 D31 -3.13264 0.00000 0.00085 0.00059 0.00143 -3.13121 D32 0.00408 0.00005 -0.00001 0.00705 0.00703 0.01111 D33 1.89172 0.00171 0.00174 -0.00910 -0.00736 1.88436 D34 -1.49616 0.00278 0.01327 0.03661 0.04987 -1.44629 D35 1.23177 -0.00130 -0.00804 0.06435 0.05632 1.28809 D36 -1.87704 -0.00079 -0.00798 0.06700 0.05901 -1.81803 Item Value Threshold Converged? Maximum Force 0.004822 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.222851 0.001800 NO RMS Displacement 0.048000 0.001200 NO Predicted change in Energy=-2.376192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673618 -0.243945 0.964206 2 6 0 -1.055858 1.101186 0.452263 3 1 0 -1.173790 -2.362439 0.850188 4 6 0 -1.482928 -1.370670 0.530928 5 6 0 -2.284535 1.198778 -0.328270 6 6 0 -3.017268 0.108293 -0.653841 7 6 0 -2.596626 -1.206611 -0.225016 8 1 0 -2.582797 2.188446 -0.664643 9 1 0 -3.919488 0.207392 -1.250511 10 1 0 -3.187341 -2.070332 -0.518060 11 16 0 2.351392 -0.408168 -0.285390 12 8 0 1.802974 -1.147301 -1.433481 13 8 0 2.403531 1.063095 -0.369485 14 6 0 -0.297601 2.210795 0.636666 15 1 0 0.641144 2.206139 1.174296 16 1 0 -0.602499 3.161141 0.208595 17 6 0 0.404801 -0.462814 1.772794 18 1 0 0.995590 0.343155 2.191867 19 1 0 0.634882 -1.464971 2.121144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489151 0.000000 3 H 2.179723 3.488403 0.000000 4 C 1.453349 2.509711 1.086785 0.000000 5 C 2.519325 1.458905 3.912134 2.825395 0.000000 6 C 2.869641 2.460982 3.430020 2.438279 1.353533 7 C 2.457424 2.856326 2.125198 1.355982 2.427748 8 H 3.494945 2.182008 4.999058 3.912341 1.086991 9 H 3.955294 3.449447 4.307648 3.405969 2.122839 10 H 3.442616 3.942496 2.451901 2.120124 3.396787 11 S 3.277064 3.798900 4.187556 4.036682 4.906724 12 O 3.563491 4.096907 3.943708 3.834834 4.840797 13 O 3.599435 3.555854 5.100894 4.673170 4.690211 14 C 2.504880 1.356537 4.661306 3.774000 2.429648 15 H 2.788485 2.149900 4.926555 4.209414 3.439779 16 H 3.488641 2.123281 5.589987 4.627782 2.639761 17 C 1.365542 2.514641 2.636613 2.435150 3.795772 18 H 2.153623 2.794507 3.718407 3.440780 4.224026 19 H 2.131099 3.496988 2.385806 2.650057 4.649536 6 7 8 9 10 6 C 0.000000 7 C 1.445615 0.000000 8 H 2.125069 3.423431 0.000000 9 H 1.086203 2.191120 2.460602 0.000000 10 H 2.189467 1.086661 4.303969 2.502109 0.000000 11 S 5.406015 5.012388 5.588602 6.374505 5.787443 12 O 5.041734 4.562936 5.563570 5.883472 5.156862 13 O 5.511584 5.493087 5.120254 6.441196 6.410795 14 C 3.671854 4.207930 2.629834 4.548970 5.292640 15 H 4.596414 4.907962 3.711578 5.538416 5.984110 16 H 3.986826 4.820977 2.372817 4.675045 5.880284 17 C 4.233825 3.681446 4.679319 5.318743 4.553637 18 H 4.925062 4.598599 4.936558 6.002198 5.537647 19 H 4.849113 4.001732 5.609058 5.908227 4.684149 11 12 13 14 15 11 S 0.000000 12 O 1.471459 0.000000 13 O 1.474587 2.525590 0.000000 14 C 3.837489 4.469311 3.102527 0.000000 15 H 3.448222 4.404079 2.606879 1.081809 0.000000 16 H 4.659342 5.200518 3.711091 1.085985 1.841537 17 C 2.833430 3.564212 3.303434 2.988702 2.745426 18 H 2.922240 4.002059 3.010172 2.753011 2.152159 19 H 3.139211 3.755091 3.965157 4.072402 3.791254 16 17 18 19 16 H 0.000000 17 C 4.073625 0.000000 18 H 3.798460 1.083623 0.000000 19 H 5.156537 1.085636 1.845110 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668144 -0.160845 0.918797 2 6 0 -1.071247 1.069859 0.183647 3 1 0 -1.081765 -2.291977 1.114721 4 6 0 -1.409463 -1.376799 0.628753 5 6 0 -2.257366 0.989215 -0.661942 6 6 0 -2.929625 -0.170793 -0.847682 7 6 0 -2.484710 -1.382800 -0.197380 8 1 0 -2.573181 1.900162 -1.163924 9 1 0 -3.800311 -0.206580 -1.496113 10 1 0 -3.025547 -2.307510 -0.379698 11 16 0 2.425740 -0.378737 -0.139292 12 8 0 1.970040 -1.311085 -1.182487 13 8 0 2.427521 1.062545 -0.450914 14 6 0 -0.366378 2.228025 0.228394 15 1 0 0.540511 2.349528 0.805544 16 1 0 -0.682243 3.085653 -0.358180 17 6 0 0.371021 -0.202383 1.803735 18 1 0 0.907072 0.684869 2.119443 19 1 0 0.618608 -1.126906 2.316143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590595 0.6536402 0.5770927 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 662.5590493209 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.82D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.004435 -0.000718 0.010016 Ang= -1.26 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) = -858.201079969 A.U. after 14 cycles NFock= 14 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 6 0.000262248 -0.000298456 -0.001019731 2 6 -0.000830795 -0.000042389 -0.000309813 3 1 -0.000209366 0.000113104 0.000268041 4 6 0.000071243 0.000180844 0.000650211 5 6 0.000412748 -0.000005760 -0.000295467 6 6 -0.000184840 0.000063448 0.000367939 7 6 0.000230176 0.000131806 -0.000359983 8 1 0.000092607 -0.000095891 -0.000049068 9 1 0.000007611 0.000007375 0.000081578 10 1 0.000060585 0.000045613 0.000006257 11 16 0.000343315 -0.001357395 -0.000397772 12 8 -0.000102059 0.000560317 0.000691586 13 8 -0.001111851 0.000865945 0.000112682 14 6 0.000360169 -0.000082777 -0.000641685 15 1 0.000477225 0.000261575 0.000189786 16 1 -0.000285335 0.000093823 0.000442895 17 6 0.000954601 -0.000262791 -0.000774396 18 1 -0.000344156 -0.000111392 0.000782917 19 1 -0.000204125 -0.000067001 0.000254025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357395 RMS 0.000454222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002340506 RMS 0.000435553 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 6 5 7 8 9 DE= -1.88D-04 DEPred=-2.38D-04 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 3.5676D-01 4.6243D-01 Trust test= 7.90D-01 RLast= 1.54D-01 DXMaxT set to 3.57D-01 ITU= 1 1 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.01004 0.01461 0.01511 0.01644 Eigenvalues --- 0.01722 0.01867 0.01981 0.02047 0.02081 Eigenvalues --- 0.02186 0.02376 0.02420 0.02871 0.03213 Eigenvalues --- 0.05918 0.12900 0.13695 0.15914 0.15995 Eigenvalues --- 0.15998 0.15999 0.16003 0.16058 0.18481 Eigenvalues --- 0.21938 0.22435 0.23295 0.24410 0.25115 Eigenvalues --- 0.28392 0.30848 0.33216 0.34012 0.34569 Eigenvalues --- 0.34792 0.34826 0.34903 0.34973 0.35632 Eigenvalues --- 0.35887 0.35937 0.36070 0.36120 0.42987 Eigenvalues --- 0.52129 0.53141 0.56093 0.57352 0.66432 Eigenvalues --- 1.17379 RFO step: Lambda=-2.41393400D-04 EMin= 5.47215223D-03 Quartic linear search produced a step of -0.17635. Iteration 1 RMS(Cart)= 0.03217229 RMS(Int)= 0.00045149 Iteration 2 RMS(Cart)= 0.00091111 RMS(Int)= 0.00004420 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00004420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81409 0.00053 0.00025 -0.00075 -0.00051 2.81358 R2 2.74643 -0.00049 -0.00001 -0.00254 -0.00256 2.74387 R3 2.58050 0.00055 -0.00005 0.00242 0.00237 2.58287 R4 2.75693 -0.00036 0.00007 -0.00161 -0.00154 2.75539 R5 2.56348 0.00015 0.00014 0.00055 0.00069 2.56418 R6 2.05373 -0.00008 -0.00007 0.00015 0.00009 2.05381 R7 2.56244 -0.00001 -0.00006 0.00107 0.00101 2.56345 R8 2.55781 -0.00021 -0.00003 0.00034 0.00032 2.55812 R9 2.05412 -0.00010 -0.00006 0.00020 0.00014 2.05425 R10 2.73182 -0.00012 -0.00007 -0.00124 -0.00130 2.73052 R11 2.05263 -0.00005 -0.00003 0.00008 0.00004 2.05267 R12 2.05349 -0.00007 -0.00005 0.00016 0.00011 2.05360 R13 2.78065 -0.00078 0.00022 0.00036 0.00059 2.78124 R14 2.78656 0.00080 -0.00002 0.00268 0.00266 2.78922 R15 4.92629 -0.00086 0.01363 -0.11459 -0.10096 4.82532 R16 2.04432 -0.00005 0.00018 -0.00145 -0.00127 2.04305 R17 2.05222 -0.00001 0.00019 -0.00132 -0.00113 2.05109 R18 2.04775 0.00003 0.00020 -0.00146 -0.00126 2.04649 R19 2.05155 0.00010 0.00010 -0.00073 -0.00062 2.05093 A1 2.04301 -0.00018 0.00009 -0.00036 -0.00030 2.04270 A2 2.15443 0.00088 0.00042 0.00126 0.00169 2.15612 A3 2.08523 -0.00069 -0.00042 -0.00070 -0.00111 2.08412 A4 2.04939 0.00012 -0.00040 0.00256 0.00212 2.05151 A5 2.15155 0.00021 0.00154 -0.00539 -0.00383 2.14772 A6 2.08147 -0.00033 -0.00112 0.00281 0.00171 2.08318 A7 2.05049 -0.00002 -0.00008 0.00093 0.00087 2.05135 A8 2.12912 0.00002 0.00009 -0.00015 -0.00008 2.12904 A9 2.10344 0.00000 -0.00005 -0.00081 -0.00085 2.10258 A10 2.13024 -0.00003 0.00026 -0.00104 -0.00080 2.12944 A11 2.04604 0.00000 -0.00006 0.00066 0.00061 2.04665 A12 2.10662 0.00003 -0.00024 0.00047 0.00024 2.10686 A13 2.09895 -0.00004 -0.00001 -0.00052 -0.00054 2.09841 A14 2.10398 0.00002 -0.00026 0.00072 0.00047 2.10445 A15 2.08016 0.00002 0.00026 -0.00020 0.00007 2.08023 A16 2.11111 0.00013 -0.00011 0.00104 0.00093 2.11204 A17 2.09514 -0.00008 -0.00018 -0.00039 -0.00057 2.09457 A18 2.07693 -0.00005 0.00029 -0.00065 -0.00037 2.07656 A19 2.05993 -0.00047 0.00224 -0.00600 -0.00376 2.05617 A20 1.96038 -0.00025 0.00338 -0.01510 -0.01172 1.94867 A21 2.15206 -0.00001 0.00259 -0.01088 -0.00831 2.14375 A22 2.10052 -0.00003 -0.00198 0.00702 0.00502 2.10553 A23 2.03006 0.00004 -0.00060 0.00348 0.00286 2.03292 A24 1.86945 -0.00234 0.00138 -0.01565 -0.01427 1.85518 A25 2.14165 0.00032 -0.00041 0.00123 0.00060 2.14225 A26 2.10056 -0.00027 -0.00080 -0.00103 -0.00205 2.09850 A27 2.03414 -0.00015 0.00072 -0.00421 -0.00372 2.03043 D1 0.10565 -0.00024 0.00091 -0.01791 -0.01701 0.08865 D2 -2.99321 -0.00016 0.00035 -0.01737 -0.01702 -3.01023 D3 -3.07078 0.00011 0.00515 -0.01110 -0.00596 -3.07674 D4 0.11354 0.00020 0.00459 -0.01056 -0.00597 0.10757 D5 3.07692 0.00033 0.00144 0.01602 0.01745 3.09438 D6 -0.08300 0.00025 -0.00043 0.01417 0.01372 -0.06928 D7 -0.03127 -0.00004 -0.00263 0.00945 0.00682 -0.02445 D8 3.09199 -0.00012 -0.00450 0.00759 0.00309 3.09508 D9 0.12463 0.00052 -0.00123 0.02810 0.02685 0.15148 D10 3.13645 -0.00046 -0.00537 -0.01009 -0.01544 3.12102 D11 -3.05260 0.00089 0.00310 0.03508 0.03816 -3.01444 D12 -0.04078 -0.00008 -0.00103 -0.00311 -0.00412 -0.04491 D13 -0.06959 0.00018 -0.00069 0.01316 0.01247 -0.05712 D14 3.09753 0.00011 0.00097 0.00905 0.01003 3.10755 D15 3.03106 0.00012 -0.00010 0.01243 0.01234 3.04340 D16 -0.08502 0.00004 0.00157 0.00833 0.00990 -0.07512 D17 -0.00576 0.00019 0.00488 0.00956 0.01444 0.00868 D18 3.09898 0.00004 0.00540 -0.00328 0.00212 3.10110 D19 -3.10387 0.00026 0.00430 0.01011 0.01442 -3.08945 D20 0.00087 0.00011 0.00482 -0.00273 0.00210 0.00296 D21 0.01781 -0.00015 -0.00035 -0.00423 -0.00459 0.01322 D22 -3.12451 -0.00002 0.00065 0.00081 0.00146 -3.12305 D23 3.14053 -0.00024 -0.00228 -0.00613 -0.00841 3.13212 D24 -0.00179 -0.00011 -0.00128 -0.00108 -0.00236 -0.00415 D25 0.00373 -0.00010 -0.00006 -0.00327 -0.00333 0.00040 D26 -3.12340 -0.00008 0.00082 -0.00368 -0.00285 -3.12625 D27 3.11893 -0.00002 -0.00177 0.00097 -0.00080 3.11813 D28 -0.00820 -0.00001 -0.00090 0.00057 -0.00033 -0.00852 D29 0.02465 0.00009 0.00062 -0.00163 -0.00101 0.02364 D30 -3.11622 -0.00004 -0.00037 -0.00663 -0.00700 -3.12322 D31 -3.13121 0.00007 -0.00025 -0.00123 -0.00147 -3.13268 D32 0.01111 -0.00005 -0.00124 -0.00622 -0.00746 0.00364 D33 1.88436 -0.00099 0.00130 -0.01702 -0.01572 1.86864 D34 -1.44629 -0.00075 -0.00880 -0.03935 -0.04815 -1.49444 D35 1.28809 -0.00096 -0.00993 0.00985 -0.00007 1.28801 D36 -1.81803 -0.00082 -0.01041 0.02213 0.01172 -1.80631 Item Value Threshold Converged? Maximum Force 0.002341 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.177063 0.001800 NO RMS Displacement 0.031701 0.001200 NO Predicted change in Energy=-1.316788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657452 -0.247451 0.954186 2 6 0 -1.043599 1.097918 0.446601 3 1 0 -1.170396 -2.363133 0.857899 4 6 0 -1.471483 -1.372045 0.528821 5 6 0 -2.267415 1.196068 -0.339952 6 6 0 -3.001744 0.105858 -0.663542 7 6 0 -2.584246 -1.207533 -0.229360 8 1 0 -2.562369 2.185300 -0.680732 9 1 0 -3.902342 0.204256 -1.262815 10 1 0 -3.179638 -2.070519 -0.515234 11 16 0 2.310932 -0.382419 -0.276586 12 8 0 1.709277 -1.143092 -1.383605 13 8 0 2.342480 1.088931 -0.389252 14 6 0 -0.288209 2.207880 0.642962 15 1 0 0.652157 2.190090 1.176115 16 1 0 -0.588595 3.162733 0.223329 17 6 0 0.422118 -0.468157 1.762854 18 1 0 0.996897 0.336156 2.205014 19 1 0 0.643592 -1.469671 2.117547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488882 0.000000 3 H 2.179104 3.487710 0.000000 4 C 1.451996 2.508099 1.086831 0.000000 5 C 2.520024 1.458089 3.912315 2.825505 0.000000 6 C 2.870117 2.459864 3.429946 2.438775 1.353701 7 C 2.456638 2.854053 2.125209 1.356519 2.426913 8 H 3.495704 2.181729 4.999322 3.912513 1.087065 9 H 3.955812 3.448644 4.307255 3.406430 2.123289 10 H 3.441539 3.940404 2.451157 2.120309 3.396095 11 S 3.216258 3.737282 4.162923 3.991830 4.843232 12 O 3.445118 3.993758 3.847772 3.718471 4.730218 13 O 3.548286 3.487730 5.080593 4.630936 4.611403 14 C 2.502369 1.356904 4.660323 3.772138 2.430461 15 H 2.775957 2.144905 4.914754 4.197337 3.436632 16 H 3.488302 2.126109 5.592528 4.630013 2.646412 17 C 1.366794 2.516633 2.635522 2.434250 3.798029 18 H 2.154539 2.799272 3.714571 3.438091 4.227533 19 H 2.130715 3.497312 2.382340 2.647097 4.649670 6 7 8 9 10 6 C 0.000000 7 C 1.444927 0.000000 8 H 2.125424 3.422796 0.000000 9 H 1.086227 2.190561 2.461481 0.000000 10 H 2.188666 1.086721 4.303534 2.501156 0.000000 11 S 5.349081 4.964454 5.523186 6.318356 5.749174 12 O 4.926670 4.446433 5.460694 5.772366 5.051304 13 O 5.440808 5.438008 5.034335 6.367383 6.363315 14 C 3.672699 4.206872 2.631441 4.550655 5.292115 15 H 4.591225 4.898316 3.712288 5.534924 5.974622 16 H 3.994285 4.825637 2.380858 4.684243 5.886077 17 C 4.235530 3.681550 4.681785 5.320505 4.553009 18 H 4.926538 4.597144 4.941178 6.003814 5.534914 19 H 4.848218 3.999453 5.609578 5.907148 4.680774 11 12 13 14 15 11 S 0.000000 12 O 1.471769 0.000000 13 O 1.475994 2.524205 0.000000 14 C 3.782955 4.396127 3.039414 0.000000 15 H 3.388167 4.333563 2.553452 1.081136 0.000000 16 H 4.607089 5.138344 3.642404 1.085389 1.842091 17 C 2.781058 3.465908 3.277785 2.986619 2.731933 18 H 2.898512 3.946371 3.017860 2.755875 2.148150 19 H 3.113521 3.674289 3.964430 4.070262 3.778917 16 17 18 19 16 H 0.000000 17 C 4.071245 0.000000 18 H 3.798736 1.082957 0.000000 19 H 5.154174 1.085305 1.842141 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633223 -0.177096 0.912716 2 6 0 -1.031829 1.070160 0.204029 3 1 0 -1.083443 -2.301350 1.095306 4 6 0 -1.395764 -1.376809 0.616892 5 6 0 -2.220039 1.016087 -0.639332 6 6 0 -2.908650 -0.132669 -0.836007 7 6 0 -2.476202 -1.357520 -0.203123 8 1 0 -2.525643 1.937356 -1.128799 9 1 0 -3.782809 -0.149431 -1.480564 10 1 0 -3.034006 -2.271489 -0.388803 11 16 0 2.391651 -0.383874 -0.160455 12 8 0 1.862920 -1.311912 -1.173022 13 8 0 2.388384 1.057379 -0.478792 14 6 0 -0.316818 2.221331 0.272962 15 1 0 0.597928 2.309922 0.842389 16 1 0 -0.623252 3.097345 -0.289858 17 6 0 0.413255 -0.246026 1.789219 18 1 0 0.944818 0.631100 2.136907 19 1 0 0.645174 -1.179956 2.291091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5664241 0.6728671 0.5915986 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 666.4675012343 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.006936 -0.004645 0.004880 Ang= -1.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.201185882 A.U. after 14 cycles NFock= 14 Conv=0.80D-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 6 -0.001589426 0.000150428 0.000130260 2 6 -0.000663784 -0.000507189 -0.000419571 3 1 -0.000005295 0.000179061 -0.000030148 4 6 0.000776166 0.000049213 0.000107065 5 6 0.000295558 0.000193971 0.000180024 6 6 -0.000076083 -0.000278293 -0.000006405 7 6 -0.000261550 0.000306195 -0.000165043 8 1 0.000084670 -0.000126028 0.000069492 9 1 0.000075782 0.000012267 0.000042704 10 1 0.000092105 0.000064912 0.000013116 11 16 -0.000186975 -0.001309991 -0.000650509 12 8 0.000486107 0.000007069 -0.000009534 13 8 -0.000758308 0.000899531 0.000379978 14 6 0.001161813 -0.001025400 -0.001044493 15 1 0.000473516 0.001050458 0.000827802 16 1 -0.000478955 0.000281070 0.000167561 17 6 0.000354202 0.000067830 0.000085872 18 1 0.000172252 0.000378694 0.000428175 19 1 0.000048203 -0.000393801 -0.000106346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589426 RMS 0.000513177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002595415 RMS 0.000462197 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 5 7 8 9 10 DE= -1.06D-04 DEPred=-1.32D-04 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 6.0000D-01 4.0498D-01 Trust test= 8.04D-01 RLast= 1.35D-01 DXMaxT set to 4.05D-01 ITU= 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00567 0.00966 0.01444 0.01571 0.01639 Eigenvalues --- 0.01739 0.01918 0.01986 0.02050 0.02065 Eigenvalues --- 0.02190 0.02387 0.02418 0.02879 0.03217 Eigenvalues --- 0.06934 0.13153 0.13667 0.15904 0.15996 Eigenvalues --- 0.15999 0.16000 0.16006 0.16100 0.18526 Eigenvalues --- 0.21950 0.22469 0.24072 0.24442 0.25250 Eigenvalues --- 0.27357 0.30923 0.33438 0.33563 0.34313 Eigenvalues --- 0.34792 0.34820 0.34897 0.34975 0.35636 Eigenvalues --- 0.35724 0.35925 0.36036 0.36686 0.42184 Eigenvalues --- 0.51676 0.53140 0.55990 0.56989 0.66415 Eigenvalues --- 1.17130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.25578258D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80606 0.19394 Iteration 1 RMS(Cart)= 0.00692310 RMS(Int)= 0.00002487 Iteration 2 RMS(Cart)= 0.00002977 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81358 -0.00046 0.00010 -0.00102 -0.00092 2.81266 R2 2.74387 -0.00062 0.00050 -0.00188 -0.00138 2.74249 R3 2.58287 0.00069 -0.00046 0.00148 0.00103 2.58389 R4 2.75539 -0.00045 0.00030 -0.00133 -0.00103 2.75436 R5 2.56418 0.00026 -0.00013 0.00083 0.00069 2.56487 R6 2.05381 -0.00017 -0.00002 -0.00028 -0.00030 2.05351 R7 2.56345 0.00022 -0.00020 0.00058 0.00038 2.56383 R8 2.55812 0.00004 -0.00006 0.00022 0.00016 2.55828 R9 2.05425 -0.00016 -0.00003 -0.00026 -0.00029 2.05397 R10 2.73052 -0.00021 0.00025 -0.00085 -0.00060 2.72991 R11 2.05267 -0.00009 -0.00001 -0.00015 -0.00016 2.05251 R12 2.05360 -0.00011 -0.00002 -0.00016 -0.00018 2.05342 R13 2.78124 -0.00019 -0.00011 0.00056 0.00044 2.78168 R14 2.78922 0.00124 -0.00052 0.00201 0.00149 2.79071 R15 4.82532 0.00004 0.01958 -0.03372 -0.01414 4.81118 R16 2.04305 0.00027 0.00025 0.00047 0.00072 2.04377 R17 2.05109 0.00032 0.00022 0.00022 0.00044 2.05153 R18 2.04649 0.00055 0.00024 0.00060 0.00085 2.04734 R19 2.05093 0.00034 0.00012 0.00045 0.00057 2.05150 A1 2.04270 0.00009 0.00006 -0.00004 0.00001 2.04272 A2 2.15612 -0.00005 -0.00033 0.00059 0.00025 2.15637 A3 2.08412 -0.00004 0.00022 -0.00069 -0.00048 2.08364 A4 2.05151 0.00020 -0.00041 0.00061 0.00020 2.05171 A5 2.14772 -0.00029 0.00074 -0.00079 -0.00005 2.14767 A6 2.08318 0.00010 -0.00033 0.00016 -0.00017 2.08301 A7 2.05135 0.00001 -0.00017 0.00038 0.00021 2.05156 A8 2.12904 -0.00013 0.00002 -0.00043 -0.00041 2.12863 A9 2.10258 0.00012 0.00017 -0.00001 0.00015 2.10274 A10 2.12944 -0.00011 0.00015 -0.00041 -0.00026 2.12918 A11 2.04665 0.00000 -0.00012 0.00008 -0.00004 2.04662 A12 2.10686 0.00010 -0.00005 0.00030 0.00025 2.10711 A13 2.09841 -0.00010 0.00010 -0.00044 -0.00033 2.09808 A14 2.10445 0.00003 -0.00009 0.00011 0.00002 2.10447 A15 2.08023 0.00007 -0.00001 0.00030 0.00029 2.08052 A16 2.11204 0.00003 -0.00018 0.00034 0.00016 2.11220 A17 2.09457 -0.00004 0.00011 -0.00042 -0.00031 2.09426 A18 2.07656 0.00001 0.00007 0.00008 0.00015 2.07671 A19 2.05617 0.00023 0.00073 -0.00094 -0.00021 2.05596 A20 1.94867 0.00260 0.00227 0.00755 0.00982 1.95849 A21 2.14375 0.00019 0.00161 0.00111 0.00271 2.14646 A22 2.10553 -0.00028 -0.00097 -0.00099 -0.00198 2.10355 A23 2.03292 0.00011 -0.00055 0.00029 -0.00028 2.03264 A24 1.85518 -0.00172 0.00277 -0.00735 -0.00458 1.85060 A25 2.14225 0.00015 -0.00012 0.00102 0.00095 2.14319 A26 2.09850 -0.00024 0.00040 -0.00163 -0.00119 2.09732 A27 2.03043 0.00008 0.00072 -0.00055 0.00022 2.03065 D1 0.08865 0.00027 0.00330 0.00487 0.00817 0.09682 D2 -3.01023 0.00024 0.00330 0.00521 0.00851 -3.00171 D3 -3.07674 0.00013 0.00115 -0.00187 -0.00071 -3.07745 D4 0.10757 0.00009 0.00116 -0.00152 -0.00037 0.10721 D5 3.09438 -0.00012 -0.00338 -0.00082 -0.00421 3.09017 D6 -0.06928 -0.00020 -0.00266 -0.00377 -0.00642 -0.07570 D7 -0.02445 0.00002 -0.00132 0.00560 0.00427 -0.02017 D8 3.09508 -0.00006 -0.00060 0.00266 0.00206 3.09714 D9 0.15148 0.00028 -0.00521 0.01489 0.00968 0.16116 D10 3.12102 0.00023 0.00299 0.00658 0.00957 3.13058 D11 -3.01444 0.00013 -0.00740 0.00801 0.00061 -3.01383 D12 -0.04491 0.00008 0.00080 -0.00030 0.00050 -0.04441 D13 -0.05712 -0.00017 -0.00242 -0.00257 -0.00499 -0.06211 D14 3.10755 -0.00008 -0.00194 -0.00095 -0.00289 3.10466 D15 3.04340 -0.00015 -0.00239 -0.00293 -0.00532 3.03808 D16 -0.07512 -0.00006 -0.00192 -0.00130 -0.00322 -0.07834 D17 0.00868 0.00025 -0.00280 0.00093 -0.00187 0.00681 D18 3.10110 0.00057 -0.00041 0.01135 0.01094 3.11203 D19 -3.08945 0.00022 -0.00280 0.00126 -0.00153 -3.09099 D20 0.00296 0.00054 -0.00041 0.01169 0.01128 0.01424 D21 0.01322 0.00003 0.00089 0.00022 0.00111 0.01433 D22 -3.12305 0.00004 -0.00028 0.00164 0.00136 -3.12169 D23 3.13212 -0.00005 0.00163 -0.00280 -0.00117 3.13094 D24 -0.00415 -0.00004 0.00046 -0.00138 -0.00092 -0.00507 D25 0.00040 -0.00001 0.00065 -0.00104 -0.00040 0.00001 D26 -3.12625 0.00006 0.00055 0.00106 0.00161 -3.12464 D27 3.11813 -0.00010 0.00016 -0.00273 -0.00257 3.11556 D28 -0.00852 -0.00004 0.00006 -0.00062 -0.00056 -0.00908 D29 0.02364 0.00008 0.00020 0.00233 0.00252 0.02617 D30 -3.12322 0.00006 0.00136 0.00092 0.00227 -3.12094 D31 -3.13268 0.00002 0.00029 0.00026 0.00054 -3.13214 D32 0.00364 0.00000 0.00145 -0.00116 0.00029 0.00393 D33 1.86864 0.00108 0.00305 0.00315 0.00619 1.87484 D34 -1.49444 0.00087 0.00934 -0.00026 0.00908 -1.48536 D35 1.28801 0.00065 0.00001 0.00038 0.00040 1.28841 D36 -1.80631 0.00035 -0.00227 -0.00960 -0.01188 -1.81819 Item Value Threshold Converged? Maximum Force 0.002595 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.035556 0.001800 NO RMS Displacement 0.006927 0.001200 NO Predicted change in Energy=-3.819589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659996 -0.245774 0.960430 2 6 0 -1.043041 1.098046 0.447837 3 1 0 -1.168099 -2.361781 0.860358 4 6 0 -1.469446 -1.371107 0.530795 5 6 0 -2.265833 1.196033 -0.339318 6 6 0 -2.999218 0.105392 -0.663942 7 6 0 -2.580596 -1.207467 -0.230298 8 1 0 -2.559836 2.184930 -0.681406 9 1 0 -3.898549 0.203225 -1.265058 10 1 0 -3.173626 -2.071186 -0.518498 11 16 0 2.302023 -0.388513 -0.285017 12 8 0 1.707964 -1.140375 -1.402420 13 8 0 2.333958 1.084477 -0.385855 14 6 0 -0.285005 2.207368 0.640117 15 1 0 0.655074 2.192700 1.174640 16 1 0 -0.590273 3.162659 0.224420 17 6 0 0.419610 -0.466223 1.770037 18 1 0 0.992040 0.337863 2.216732 19 1 0 0.642813 -1.469098 2.120695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488397 0.000000 3 H 2.178456 3.486577 0.000000 4 C 1.451265 2.507074 1.086673 0.000000 5 C 2.519298 1.457544 3.911814 2.825162 0.000000 6 C 2.869471 2.459278 3.429786 2.438781 1.353785 7 C 2.455889 2.852951 2.125352 1.356722 2.426473 8 H 3.494759 2.181095 4.998655 3.912005 1.086913 9 H 3.955075 3.447991 4.307203 3.406486 2.123305 10 H 3.440595 3.939191 2.451087 2.120225 3.395720 11 S 3.216375 3.733147 4.153001 3.981836 4.835188 12 O 3.462745 4.000251 3.857945 3.726459 4.730755 13 O 3.542006 3.478411 5.068939 4.619093 4.601378 14 C 2.502223 1.357271 4.658915 3.770986 2.430179 15 H 2.778749 2.147115 4.915896 4.198671 3.437602 16 H 3.487691 2.125451 5.590863 4.628374 2.644413 17 C 1.367337 2.516842 2.634668 2.433735 3.797904 18 H 2.155957 2.801504 3.714032 3.438296 4.228899 19 H 2.130739 3.497254 2.380070 2.645566 4.649173 6 7 8 9 10 6 C 0.000000 7 C 1.444607 0.000000 8 H 2.125521 3.422322 0.000000 9 H 1.086143 2.190383 2.461698 0.000000 10 H 2.188393 1.086625 4.303231 2.501161 0.000000 11 S 5.337667 4.951126 5.515198 6.305372 5.733117 12 O 4.924921 4.446360 5.458171 5.766898 5.047539 13 O 5.429430 5.424946 5.024695 6.355607 6.348959 14 C 3.672305 4.205764 2.630928 4.550162 5.290798 15 H 4.592504 4.899443 3.712225 5.535848 5.975482 16 H 3.992379 4.823500 2.378162 4.682039 5.883772 17 C 4.235491 3.681306 4.681376 5.320381 4.552433 18 H 4.927725 4.597796 4.942336 6.004902 5.535140 19 H 4.847434 3.998247 5.608980 5.906263 4.679001 11 12 13 14 15 11 S 0.000000 12 O 1.472003 0.000000 13 O 1.476783 2.524923 0.000000 14 C 3.779840 4.399007 3.028609 0.000000 15 H 3.392005 4.342718 2.545968 1.081517 0.000000 16 H 4.608224 5.142432 3.639011 1.085621 1.842452 17 C 2.787967 3.489816 3.273723 2.986853 2.734924 18 H 2.915892 3.974418 3.021859 2.758915 2.154048 19 H 3.115781 3.695260 3.957715 4.070548 3.782054 16 17 18 19 16 H 0.000000 17 C 4.071557 0.000000 18 H 3.801644 1.083405 0.000000 19 H 5.154565 1.085606 1.842903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.635863 -0.169211 0.920147 2 6 0 -1.031923 1.071099 0.198972 3 1 0 -1.077651 -2.293884 1.110575 4 6 0 -1.390909 -1.373146 0.625838 5 6 0 -2.217352 1.009867 -0.646867 6 6 0 -2.902547 -0.141764 -0.839187 7 6 0 -2.468021 -1.361709 -0.199022 8 1 0 -2.522618 1.927282 -1.143397 9 1 0 -3.774059 -0.164558 -1.486993 10 1 0 -3.021357 -2.278698 -0.382612 11 16 0 2.386014 -0.386803 -0.159656 12 8 0 1.868713 -1.314102 -1.179121 13 8 0 2.380577 1.055953 -0.474796 14 6 0 -0.316226 2.222783 0.258848 15 1 0 0.596821 2.319540 0.830393 16 1 0 -0.628200 3.095844 -0.305962 17 6 0 0.409027 -0.230862 1.799927 18 1 0 0.935808 0.649540 2.148009 19 1 0 0.643590 -1.163359 2.303880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5610299 0.6741010 0.5933583 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 666.5223641411 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002505 0.000349 -0.000504 Ang= 0.30 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) = -858.201235795 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000307131 0.000058189 -0.000330603 2 6 -0.000295562 -0.000118723 0.000093088 3 1 0.000009323 0.000057090 -0.000034602 4 6 0.000121219 -0.000068769 0.000071844 5 6 0.000090921 0.000132224 0.000054972 6 6 0.000001942 -0.000113876 -0.000072191 7 6 -0.000137247 0.000077872 0.000016023 8 1 0.000006693 -0.000039662 0.000049941 9 1 0.000016966 0.000009025 0.000033288 10 1 0.000050710 0.000017511 -0.000027614 11 16 -0.000005903 -0.000322394 -0.000666753 12 8 0.000295074 0.000140138 0.000387666 13 8 -0.000697476 0.000016747 0.000294792 14 6 0.000655777 -0.000760022 -0.000459550 15 1 0.000231530 0.000810993 0.000571069 16 1 -0.000162075 0.000129122 -0.000095330 17 6 0.000023526 -0.000033454 0.000061820 18 1 0.000160087 0.000172863 0.000031814 19 1 -0.000058375 -0.000164875 0.000020326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810993 RMS 0.000271711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001156575 RMS 0.000229373 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 5 7 8 9 10 11 DE= -4.99D-05 DEPred=-3.82D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 6.8109D-01 1.1077D-01 Trust test= 1.31D+00 RLast= 3.69D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00485 0.00877 0.01427 0.01584 0.01651 Eigenvalues --- 0.01733 0.01883 0.01988 0.02011 0.02058 Eigenvalues --- 0.02193 0.02403 0.02422 0.03175 0.03360 Eigenvalues --- 0.06265 0.11667 0.13431 0.15904 0.15991 Eigenvalues --- 0.15996 0.15999 0.16004 0.16028 0.18589 Eigenvalues --- 0.21947 0.22473 0.24281 0.24423 0.25252 Eigenvalues --- 0.26236 0.30124 0.33449 0.34222 0.34784 Eigenvalues --- 0.34800 0.34888 0.34971 0.35334 0.35664 Eigenvalues --- 0.35858 0.35964 0.36048 0.37905 0.42282 Eigenvalues --- 0.51575 0.53186 0.55848 0.57203 0.67229 Eigenvalues --- 1.16368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.24167227D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60427 -0.47382 -0.13045 Iteration 1 RMS(Cart)= 0.00860162 RMS(Int)= 0.00006690 Iteration 2 RMS(Cart)= 0.00011524 RMS(Int)= 0.00000898 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81266 -0.00012 -0.00062 -0.00092 -0.00154 2.81112 R2 2.74249 -0.00006 -0.00117 -0.00062 -0.00178 2.74071 R3 2.58389 0.00017 0.00093 0.00088 0.00181 2.58570 R4 2.75436 -0.00009 -0.00082 -0.00062 -0.00145 2.75291 R5 2.56487 0.00019 0.00051 0.00054 0.00105 2.56592 R6 2.05351 -0.00006 -0.00017 -0.00020 -0.00037 2.05314 R7 2.56383 0.00004 0.00036 0.00039 0.00076 2.56459 R8 2.55828 0.00004 0.00014 0.00028 0.00042 2.55870 R9 2.05397 -0.00005 -0.00016 -0.00015 -0.00030 2.05367 R10 2.72991 -0.00009 -0.00053 -0.00051 -0.00104 2.72887 R11 2.05251 -0.00003 -0.00009 -0.00010 -0.00019 2.05232 R12 2.05342 -0.00003 -0.00009 -0.00009 -0.00018 2.05324 R13 2.78168 -0.00048 0.00034 -0.00028 0.00006 2.78174 R14 2.79071 0.00016 0.00125 0.00083 0.00208 2.79279 R15 4.81118 -0.00021 -0.02172 -0.03652 -0.05824 4.75294 R16 2.04377 0.00013 0.00027 0.00006 0.00033 2.04410 R17 2.05153 0.00020 0.00012 0.00059 0.00071 2.05223 R18 2.04734 0.00023 0.00035 0.00063 0.00098 2.04832 R19 2.05150 0.00015 0.00026 0.00043 0.00069 2.05219 A1 2.04272 0.00006 -0.00003 0.00022 0.00018 2.04290 A2 2.15637 0.00005 0.00037 0.00007 0.00044 2.15681 A3 2.08364 -0.00011 -0.00044 -0.00033 -0.00078 2.08286 A4 2.05171 -0.00004 0.00040 0.00020 0.00060 2.05231 A5 2.14767 0.00034 -0.00053 0.00051 -0.00002 2.14765 A6 2.08301 -0.00031 0.00012 -0.00081 -0.00069 2.08232 A7 2.05156 -0.00001 0.00024 0.00018 0.00042 2.05198 A8 2.12863 -0.00002 -0.00026 -0.00023 -0.00049 2.12814 A9 2.10274 0.00002 -0.00002 0.00009 0.00007 2.10281 A10 2.12918 0.00004 -0.00026 -0.00010 -0.00036 2.12882 A11 2.04662 -0.00003 0.00006 -0.00001 0.00005 2.04667 A12 2.10711 -0.00001 0.00018 0.00013 0.00032 2.10742 A13 2.09808 -0.00002 -0.00027 -0.00014 -0.00041 2.09767 A14 2.10447 0.00000 0.00007 0.00008 0.00015 2.10462 A15 2.08052 0.00002 0.00018 0.00008 0.00026 2.08078 A16 2.11220 -0.00002 0.00022 0.00003 0.00024 2.11244 A17 2.09426 0.00000 -0.00026 -0.00004 -0.00030 2.09396 A18 2.07671 0.00002 0.00004 0.00002 0.00006 2.07677 A19 2.05596 0.00034 -0.00062 -0.00014 -0.00075 2.05521 A20 1.95849 0.00116 0.00441 0.00827 0.01267 1.97117 A21 2.14646 0.00073 0.00055 0.00341 0.00394 2.15040 A22 2.10355 -0.00048 -0.00054 -0.00230 -0.00287 2.10068 A23 2.03264 -0.00025 0.00020 -0.00097 -0.00080 2.03184 A24 1.85060 -0.00102 -0.00463 -0.00913 -0.01376 1.83684 A25 2.14319 0.00006 0.00065 0.00062 0.00124 2.14443 A26 2.09732 -0.00012 -0.00098 -0.00087 -0.00190 2.09542 A27 2.03065 0.00007 -0.00035 0.00015 -0.00024 2.03041 D1 0.09682 0.00000 0.00272 0.00039 0.00311 0.09993 D2 -3.00171 0.00003 0.00292 0.00326 0.00619 -2.99553 D3 -3.07745 -0.00002 -0.00121 -0.00106 -0.00227 -3.07972 D4 0.10721 0.00002 -0.00100 0.00181 0.00081 0.10802 D5 3.09017 -0.00002 -0.00027 -0.00224 -0.00250 3.08767 D6 -0.07570 0.00000 -0.00209 -0.00018 -0.00227 -0.07797 D7 -0.02017 -0.00001 0.00347 -0.00086 0.00262 -0.01756 D8 3.09714 0.00001 0.00165 0.00120 0.00285 3.09999 D9 0.16116 -0.00005 0.00935 0.00031 0.00966 0.17082 D10 3.13058 -0.00002 0.00377 -0.00041 0.00336 3.13394 D11 -3.01383 -0.00006 0.00535 -0.00116 0.00418 -3.00964 D12 -0.04441 -0.00003 -0.00024 -0.00188 -0.00212 -0.04653 D13 -0.06211 0.00000 -0.00139 -0.00074 -0.00212 -0.06423 D14 3.10466 -0.00001 -0.00044 -0.00178 -0.00222 3.10244 D15 3.03808 -0.00002 -0.00161 -0.00346 -0.00507 3.03301 D16 -0.07834 -0.00003 -0.00065 -0.00450 -0.00516 -0.08350 D17 0.00681 -0.00017 0.00075 -0.00822 -0.00746 -0.00065 D18 3.11203 -0.00005 0.00688 -0.00363 0.00325 3.11528 D19 -3.09099 -0.00013 0.00096 -0.00532 -0.00437 -3.09535 D20 0.01424 -0.00001 0.00709 -0.00074 0.00634 0.02058 D21 0.01433 0.00000 0.00007 0.00028 0.00035 0.01468 D22 -3.12169 -0.00003 0.00101 -0.00203 -0.00102 -3.12271 D23 3.13094 0.00003 -0.00181 0.00240 0.00059 3.13153 D24 -0.00507 -0.00001 -0.00086 0.00009 -0.00078 -0.00585 D25 0.00001 0.00001 -0.00067 0.00085 0.00018 0.00018 D26 -3.12464 0.00000 0.00060 -0.00064 -0.00003 -3.12467 D27 3.11556 0.00002 -0.00166 0.00193 0.00027 3.11583 D28 -0.00908 0.00000 -0.00038 0.00044 0.00006 -0.00902 D29 0.02617 -0.00001 0.00139 -0.00063 0.00077 0.02694 D30 -3.12094 0.00002 0.00046 0.00166 0.00212 -3.11882 D31 -3.13214 0.00000 0.00013 0.00084 0.00097 -3.13117 D32 0.00393 0.00003 -0.00080 0.00313 0.00233 0.00626 D33 1.87484 0.00021 0.00169 0.00944 0.01113 1.88597 D34 -1.48536 -0.00023 -0.00080 -0.01328 -0.01407 -1.49943 D35 1.28841 -0.00001 0.00023 0.00612 0.00636 1.29477 D36 -1.81819 -0.00012 -0.00565 0.00175 -0.00391 -1.82210 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.061236 0.001800 NO RMS Displacement 0.008588 0.001200 NO Predicted change in Energy=-2.732147D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659832 -0.246747 0.962349 2 6 0 -1.040044 1.096163 0.447642 3 1 0 -1.167703 -2.362001 0.861177 4 6 0 -1.468366 -1.371226 0.531942 5 6 0 -2.261852 1.195930 -0.339401 6 6 0 -2.996359 0.105875 -0.664384 7 6 0 -2.578937 -1.206685 -0.230517 8 1 0 -2.554532 2.185160 -0.681153 9 1 0 -3.895410 0.204503 -1.265606 10 1 0 -3.171259 -2.070218 -0.520360 11 16 0 2.293174 -0.380334 -0.283569 12 8 0 1.704988 -1.141026 -1.398141 13 8 0 2.301553 1.094021 -0.385266 14 6 0 -0.277826 2.204124 0.635079 15 1 0 0.660997 2.193424 1.172254 16 1 0 -0.585533 3.158883 0.218982 17 6 0 0.421433 -0.468971 1.770876 18 1 0 0.992997 0.333627 2.222582 19 1 0 0.642476 -1.473334 2.119767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487579 0.000000 3 H 2.177721 3.485141 0.000000 4 C 1.450322 2.505709 1.086475 0.000000 5 C 2.518400 1.456779 3.911191 2.824739 0.000000 6 C 2.868791 2.458544 3.429538 2.438809 1.354006 7 C 2.455071 2.851526 2.125590 1.357124 2.425892 8 H 3.493588 2.180313 4.997874 3.911424 1.086753 9 H 3.954285 3.447229 4.307032 3.406558 2.123509 10 H 3.439585 3.937648 2.451126 2.120324 3.395215 11 S 3.207865 3.718206 4.149110 3.974432 4.820372 12 O 3.458904 3.993386 3.853265 3.721342 4.724205 13 O 3.519023 3.443837 5.053063 4.596848 4.564773 14 C 2.501960 1.357824 4.657521 3.769769 2.429491 15 H 2.782640 2.150020 4.918619 4.201300 3.438480 16 H 3.486607 2.124542 5.588514 4.625930 2.641027 17 C 1.368296 2.517242 2.633718 2.433180 3.798050 18 H 2.157977 2.804484 3.713281 3.438474 4.231000 19 H 2.130760 3.497026 2.377083 2.643345 4.648397 6 7 8 9 10 6 C 0.000000 7 C 1.444055 0.000000 8 H 2.125775 3.421736 0.000000 9 H 1.086042 2.189968 2.462223 0.000000 10 H 2.187856 1.086529 4.302842 2.500827 0.000000 11 S 5.325466 4.941977 5.499099 6.293250 5.724667 12 O 4.918925 4.440683 5.451705 5.761290 5.041000 13 O 5.396500 5.397812 4.985949 6.322071 6.323158 14 C 3.671740 4.204520 2.629870 4.549505 5.289328 15 H 4.594274 4.901600 3.711443 5.537130 5.977439 16 H 3.989144 4.820155 2.373886 4.678423 5.880145 17 C 4.235829 3.681307 4.681156 5.320613 4.552054 18 H 4.929646 4.598801 4.944169 6.006717 5.535633 19 H 4.846289 3.996553 5.608082 5.904938 4.676657 11 12 13 14 15 11 S 0.000000 12 O 1.472035 0.000000 13 O 1.477882 2.525320 0.000000 14 C 3.759439 4.388116 2.987746 0.000000 15 H 3.377522 4.337673 2.515150 1.081693 0.000000 16 H 4.589724 5.133302 3.600560 1.085995 1.842464 17 C 2.780650 3.484514 3.259868 2.987379 2.739359 18 H 2.912214 3.973810 3.015193 2.762954 2.161541 19 H 3.113756 3.689856 3.952093 4.071235 3.787247 16 17 18 19 16 H 0.000000 17 C 4.072306 0.000000 18 H 3.806342 1.083922 0.000000 19 H 5.155427 1.085970 1.843514 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632231 -0.174252 0.921806 2 6 0 -1.023516 1.068799 0.204442 3 1 0 -1.077670 -2.298280 1.102246 4 6 0 -1.388873 -1.374700 0.622057 5 6 0 -2.208778 1.015280 -0.640836 6 6 0 -2.897439 -0.133710 -0.838066 7 6 0 -2.465974 -1.356939 -0.203367 8 1 0 -2.511373 1.935826 -1.132836 9 1 0 -3.769226 -0.151272 -1.485497 10 1 0 -3.020422 -2.272097 -0.392094 11 16 0 2.379175 -0.384275 -0.163424 12 8 0 1.865288 -1.314327 -1.182154 13 8 0 2.352738 1.060275 -0.474412 14 6 0 -0.301130 2.216955 0.264306 15 1 0 0.611050 2.313767 0.837556 16 1 0 -0.614269 3.092367 -0.296925 17 6 0 0.414968 -0.243536 1.799762 18 1 0 0.942635 0.633561 2.156350 19 1 0 0.646101 -1.180434 2.297888 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5616788 0.6783412 0.5968172 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.3872499041 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002079 -0.000572 0.000430 Ang= -0.25 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) = -858.201273913 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000455456 0.000097819 -0.000151421 2 6 0.000263076 0.000040976 0.000328396 3 1 0.000013267 -0.000060661 0.000007042 4 6 -0.000310831 -0.000115532 -0.000155653 5 6 -0.000125853 0.000024690 -0.000035616 6 6 -0.000001006 0.000019611 0.000004283 7 6 0.000059281 -0.000104483 0.000044770 8 1 -0.000033035 0.000034280 -0.000037993 9 1 -0.000029418 0.000015663 -0.000008899 10 1 -0.000020430 -0.000032653 -0.000006857 11 16 -0.000142253 0.000527287 -0.000470521 12 8 0.000245561 0.000000367 0.000247940 13 8 -0.000368120 -0.000677656 0.000174223 14 6 0.000114543 -0.000303507 -0.000001064 15 1 -0.000019631 0.000516551 0.000396540 16 1 0.000117846 -0.000044654 -0.000191573 17 6 -0.000119938 -0.000009361 0.000109291 18 1 -0.000046817 -0.000020427 -0.000257906 19 1 -0.000051698 0.000091689 0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677656 RMS 0.000211643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000738075 RMS 0.000175200 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 5 7 8 9 10 11 12 DE= -3.81D-05 DEPred=-2.73D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 6.8109D-01 2.0303D-01 Trust test= 1.40D+00 RLast= 6.77D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00408 0.00828 0.01432 0.01576 0.01676 Eigenvalues --- 0.01741 0.01852 0.01989 0.02055 0.02083 Eigenvalues --- 0.02192 0.02419 0.02450 0.03217 0.03647 Eigenvalues --- 0.05660 0.10117 0.13389 0.15949 0.15994 Eigenvalues --- 0.15996 0.16000 0.16004 0.16297 0.17928 Eigenvalues --- 0.21939 0.22471 0.23434 0.24381 0.24640 Eigenvalues --- 0.25732 0.30293 0.33487 0.34175 0.34762 Eigenvalues --- 0.34796 0.34876 0.34968 0.35075 0.35776 Eigenvalues --- 0.35860 0.35911 0.36042 0.37728 0.41541 Eigenvalues --- 0.51624 0.53229 0.56369 0.57024 0.66062 Eigenvalues --- 1.17689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-7.13519502D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76949 -1.02046 0.17772 0.07326 Iteration 1 RMS(Cart)= 0.00803276 RMS(Int)= 0.00008741 Iteration 2 RMS(Cart)= 0.00018627 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81112 -0.00007 -0.00092 -0.00055 -0.00147 2.80965 R2 2.74071 0.00035 -0.00084 0.00084 0.00000 2.74071 R3 2.58570 -0.00027 0.00096 -0.00043 0.00054 2.58624 R4 2.75291 0.00022 -0.00074 0.00057 -0.00017 2.75274 R5 2.56592 0.00001 0.00058 -0.00008 0.00050 2.56641 R6 2.05314 0.00006 -0.00022 0.00022 0.00000 2.05314 R7 2.56459 -0.00008 0.00041 -0.00018 0.00023 2.56482 R8 2.55870 0.00006 0.00026 0.00004 0.00030 2.55900 R9 2.05367 0.00005 -0.00017 0.00017 0.00000 2.05367 R10 2.72887 0.00006 -0.00056 0.00026 -0.00030 2.72857 R11 2.05232 0.00003 -0.00011 0.00011 0.00000 2.05233 R12 2.05324 0.00004 -0.00010 0.00013 0.00003 2.05327 R13 2.78174 -0.00029 -0.00011 -0.00099 -0.00110 2.78065 R14 2.79279 -0.00054 0.00103 -0.00087 0.00016 2.79295 R15 4.75294 -0.00008 -0.03387 -0.01016 -0.04402 4.70892 R16 2.04410 -0.00008 0.00017 -0.00022 -0.00005 2.04405 R17 2.05223 0.00000 0.00052 -0.00020 0.00031 2.05254 R18 2.04832 -0.00015 0.00063 -0.00063 0.00000 2.04831 R19 2.05219 -0.00009 0.00043 -0.00037 0.00006 2.05224 A1 2.04290 0.00005 0.00016 0.00023 0.00039 2.04329 A2 2.15681 -0.00018 0.00015 -0.00106 -0.00091 2.15590 A3 2.08286 0.00014 -0.00040 0.00087 0.00048 2.08334 A4 2.05231 -0.00011 0.00025 -0.00002 0.00023 2.05254 A5 2.14765 0.00023 0.00028 -0.00044 -0.00017 2.14748 A6 2.08232 -0.00012 -0.00061 0.00046 -0.00015 2.08217 A7 2.05198 0.00000 0.00021 -0.00003 0.00017 2.05216 A8 2.12814 0.00003 -0.00027 -0.00001 -0.00028 2.12786 A9 2.10281 -0.00002 0.00008 0.00003 0.00011 2.10292 A10 2.12882 0.00006 -0.00016 0.00000 -0.00016 2.12866 A11 2.04667 0.00000 0.00000 0.00012 0.00013 2.04679 A12 2.10742 -0.00006 0.00016 -0.00009 0.00007 2.10749 A13 2.09767 0.00004 -0.00019 0.00016 -0.00003 2.09763 A14 2.10462 -0.00003 0.00008 0.00004 0.00012 2.10474 A15 2.08078 -0.00001 0.00013 -0.00021 -0.00008 2.08070 A16 2.11244 -0.00006 0.00008 -0.00013 -0.00005 2.11240 A17 2.09396 0.00002 -0.00011 0.00022 0.00011 2.09407 A18 2.07677 0.00003 0.00004 -0.00010 -0.00006 2.07671 A19 2.05521 0.00047 -0.00025 0.00089 0.00063 2.05585 A20 1.97117 0.00055 0.00815 0.00679 0.01493 1.98610 A21 2.15040 0.00030 0.00296 -0.00017 0.00279 2.15319 A22 2.10068 -0.00015 -0.00208 0.00070 -0.00138 2.09929 A23 2.03184 -0.00015 -0.00075 -0.00064 -0.00140 2.03045 A24 1.83684 -0.00074 -0.00839 -0.00645 -0.01484 1.82200 A25 2.14443 -0.00016 0.00067 -0.00093 -0.00024 2.14419 A26 2.09542 0.00008 -0.00101 0.00101 0.00002 2.09544 A27 2.03041 0.00010 0.00003 -0.00011 -0.00006 2.03035 D1 0.09993 -0.00008 0.00159 -0.00311 -0.00152 0.09840 D2 -2.99553 -0.00004 0.00387 -0.00325 0.00063 -2.99490 D3 -3.07972 -0.00005 -0.00113 -0.00157 -0.00270 -3.08241 D4 0.10802 -0.00002 0.00115 -0.00170 -0.00055 0.10747 D5 3.08767 0.00002 -0.00215 0.00281 0.00066 3.08833 D6 -0.07797 0.00004 -0.00114 0.00214 0.00100 -0.07697 D7 -0.01756 0.00000 0.00044 0.00138 0.00182 -0.01574 D8 3.09999 0.00002 0.00145 0.00071 0.00216 3.10214 D9 0.17082 -0.00016 0.00304 -0.00030 0.00274 0.17356 D10 3.13394 -0.00006 0.00131 -0.00046 0.00085 3.13480 D11 -3.00964 -0.00013 0.00027 0.00126 0.00153 -3.00811 D12 -0.04653 -0.00004 -0.00145 0.00110 -0.00035 -0.04687 D13 -0.06423 0.00006 -0.00130 0.00309 0.00180 -0.06244 D14 3.10244 0.00003 -0.00172 0.00186 0.00015 3.10259 D15 3.03301 0.00004 -0.00347 0.00320 -0.00027 3.03274 D16 -0.08350 0.00001 -0.00389 0.00197 -0.00192 -0.08542 D17 -0.00065 -0.00018 -0.00633 0.00068 -0.00565 -0.00630 D18 3.11528 -0.00028 -0.00040 -0.00481 -0.00521 3.11007 D19 -3.09535 -0.00014 -0.00403 0.00056 -0.00348 -3.09883 D20 0.02058 -0.00025 0.00190 -0.00493 -0.00304 0.01755 D21 0.01468 0.00000 0.00033 -0.00093 -0.00060 0.01407 D22 -3.12271 -0.00001 -0.00123 0.00070 -0.00054 -3.12325 D23 3.13153 0.00002 0.00136 -0.00162 -0.00025 3.13128 D24 -0.00585 0.00001 -0.00020 0.00001 -0.00019 -0.00604 D25 0.00018 -0.00001 0.00048 -0.00188 -0.00140 -0.00122 D26 -3.12467 -0.00003 -0.00022 -0.00132 -0.00154 -3.12621 D27 3.11583 0.00002 0.00091 -0.00060 0.00031 3.11614 D28 -0.00902 0.00000 0.00021 -0.00004 0.00017 -0.00886 D29 0.02694 -0.00002 0.00003 0.00072 0.00075 0.02769 D30 -3.11882 -0.00001 0.00157 -0.00089 0.00069 -3.11814 D31 -3.13117 -0.00001 0.00072 0.00017 0.00089 -3.13027 D32 0.00626 0.00000 0.00227 -0.00144 0.00083 0.00709 D33 1.88597 0.00027 0.00816 0.00945 0.01761 1.90358 D34 -1.49943 -0.00019 -0.00958 -0.00904 -0.01862 -1.51806 D35 1.29477 -0.00023 0.00480 -0.00163 0.00317 1.29794 D36 -1.82210 -0.00013 -0.00089 0.00364 0.00275 -1.81935 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.061842 0.001800 NO RMS Displacement 0.008005 0.001200 NO Predicted change in Energy=-1.604574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659395 -0.247773 0.962769 2 6 0 -1.037958 1.094863 0.448373 3 1 0 -1.169562 -2.362643 0.862663 4 6 0 -1.468960 -1.371687 0.532816 5 6 0 -2.258623 1.196004 -0.340100 6 6 0 -2.994653 0.106681 -0.664743 7 6 0 -2.578959 -1.206120 -0.230469 8 1 0 -2.550107 2.185571 -0.681906 9 1 0 -3.893674 0.206179 -1.265868 10 1 0 -3.172090 -2.069029 -0.520575 11 16 0 2.288931 -0.373926 -0.283634 12 8 0 1.714586 -1.146128 -1.396743 13 8 0 2.268827 1.100417 -0.385111 14 6 0 -0.273798 2.201910 0.635212 15 1 0 0.663182 2.193793 1.175582 16 1 0 -0.579172 3.155582 0.214501 17 6 0 0.423011 -0.470252 1.770181 18 1 0 0.994190 0.332376 2.222319 19 1 0 0.644189 -1.474649 2.118984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486803 0.000000 3 H 2.177836 3.484724 0.000000 4 C 1.450324 2.505346 1.086477 0.000000 5 C 2.517834 1.456689 3.911095 2.824639 0.000000 6 C 2.868425 2.458492 3.429502 2.438741 1.354163 7 C 2.454990 2.851321 2.125767 1.357245 2.425867 8 H 3.492980 2.180314 4.997784 3.911331 1.086755 9 H 3.953917 3.447245 4.307003 3.406488 2.123722 10 H 3.439610 3.937459 2.451463 2.120511 3.395207 11 S 3.203445 3.709631 4.150924 3.972891 4.811248 12 O 3.465562 4.000374 3.860458 3.729483 4.731645 13 O 3.494121 3.410214 5.037087 4.574379 4.528683 14 C 2.501384 1.358088 4.657174 3.769548 2.429528 15 H 2.784913 2.151826 4.921176 4.203787 3.439450 16 H 3.485565 2.124087 5.587440 4.624847 2.639713 17 C 1.368580 2.516185 2.634582 2.433765 3.797480 18 H 2.158097 2.803194 3.713975 3.438802 4.229969 19 H 2.131054 3.496134 2.378354 2.644226 4.648204 6 7 8 9 10 6 C 0.000000 7 C 1.443898 0.000000 8 H 2.125958 3.421723 0.000000 9 H 1.086044 2.189775 2.462555 0.000000 10 H 2.187689 1.086544 4.302849 2.500543 0.000000 11 S 5.319067 4.938798 5.488709 6.286963 5.722959 12 O 4.927706 4.449531 5.458829 5.770480 5.049655 13 O 5.363760 5.370759 4.948513 6.289024 6.298199 14 C 3.671909 4.204502 2.629952 4.549786 5.289315 15 H 4.595931 4.903862 3.711543 5.538612 5.979791 16 H 3.987908 4.818878 2.372562 4.677221 5.878785 17 C 4.235815 3.681837 4.680336 5.320613 4.552845 18 H 4.929192 4.598971 4.942762 6.006213 5.536072 19 H 4.846742 3.997590 5.607648 5.905473 4.678092 11 12 13 14 15 11 S 0.000000 12 O 1.471454 0.000000 13 O 1.477967 2.525380 0.000000 14 C 3.747904 4.392251 2.952845 0.000000 15 H 3.371283 4.344810 2.491853 1.081664 0.000000 16 H 4.575105 5.134408 3.562912 1.086160 1.841782 17 C 2.776525 3.486313 3.243350 2.985656 2.740139 18 H 2.907752 3.975243 3.002213 2.760772 2.161041 19 H 3.112770 3.689717 3.942195 4.069565 3.787853 16 17 18 19 16 H 0.000000 17 C 4.070772 0.000000 18 H 3.804905 1.083921 0.000000 19 H 5.153903 1.086001 1.843507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629903 -0.177141 0.922255 2 6 0 -1.019445 1.066658 0.206851 3 1 0 -1.077892 -2.300895 1.100980 4 6 0 -1.387730 -1.376558 0.621362 5 6 0 -2.203554 1.015492 -0.640031 6 6 0 -2.893883 -0.132468 -0.838501 7 6 0 -2.464260 -1.356759 -0.204959 8 1 0 -2.504884 1.937038 -1.130937 9 1 0 -3.765681 -0.148272 -1.485964 10 1 0 -3.019608 -2.271078 -0.395189 11 16 0 2.376615 -0.378973 -0.165023 12 8 0 1.876683 -1.318443 -1.181214 13 8 0 2.321858 1.065034 -0.475237 14 6 0 -0.294958 2.213747 0.267744 15 1 0 0.615180 2.312709 0.843810 16 1 0 -0.605448 3.088237 -0.296710 17 6 0 0.418504 -0.247979 1.799089 18 1 0 0.945853 0.628705 2.157158 19 1 0 0.649698 -1.185555 2.295977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5613735 0.6809684 0.5988078 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.9525412302 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.78D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000594 -0.000124 -0.000474 Ang= -0.09 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) = -858.201295892 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433652 -0.000054413 0.000051463 2 6 0.000311718 0.000114999 0.000186207 3 1 0.000020267 -0.000056296 0.000000454 4 6 -0.000264050 -0.000037238 -0.000155804 5 6 -0.000119413 -0.000007908 0.000024479 6 6 0.000038376 0.000034869 -0.000008149 7 6 0.000055263 -0.000092833 0.000087450 8 1 -0.000027981 0.000024218 -0.000056864 9 1 -0.000012841 0.000030237 -0.000027328 10 1 -0.000014875 -0.000031846 0.000015553 11 16 0.000020452 0.000723523 0.000401465 12 8 -0.000103271 -0.000337922 -0.000365073 13 8 0.000002441 -0.000426157 -0.000164624 14 6 -0.000053380 0.000035960 -0.000088740 15 1 -0.000171435 0.000315737 0.000403842 16 1 0.000103803 -0.000084462 -0.000101073 17 6 -0.000082785 -0.000216134 0.000058205 18 1 -0.000048844 -0.000043829 -0.000288705 19 1 -0.000087099 0.000109494 0.000027242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723523 RMS 0.000193389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000521287 RMS 0.000158317 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 7 8 9 10 11 12 13 DE= -2.20D-05 DEPred=-1.60D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 6.8109D-01 1.6969D-01 Trust test= 1.37D+00 RLast= 5.66D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00362 0.00965 0.01421 0.01575 0.01681 Eigenvalues --- 0.01731 0.01839 0.01987 0.02056 0.02138 Eigenvalues --- 0.02193 0.02418 0.02485 0.03258 0.03703 Eigenvalues --- 0.04192 0.10132 0.13891 0.15938 0.15995 Eigenvalues --- 0.15997 0.16000 0.16004 0.16268 0.17738 Eigenvalues --- 0.21920 0.22413 0.23424 0.24583 0.25414 Eigenvalues --- 0.26057 0.29905 0.33622 0.34341 0.34789 Eigenvalues --- 0.34797 0.34890 0.34972 0.35256 0.35706 Eigenvalues --- 0.35848 0.35924 0.36040 0.37220 0.42727 Eigenvalues --- 0.51365 0.53185 0.56010 0.57177 0.69468 Eigenvalues --- 1.19994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.26781158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18550 0.11525 -0.62587 0.22755 0.09757 Iteration 1 RMS(Cart)= 0.00713745 RMS(Int)= 0.00002520 Iteration 2 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80965 0.00028 -0.00039 0.00053 0.00014 2.80979 R2 2.74071 0.00025 0.00016 0.00010 0.00026 2.74097 R3 2.58624 -0.00027 0.00008 -0.00003 0.00005 2.58629 R4 2.75274 0.00017 0.00002 0.00016 0.00018 2.75292 R5 2.56641 0.00008 0.00011 0.00035 0.00046 2.56688 R6 2.05314 0.00006 -0.00002 0.00012 0.00010 2.05324 R7 2.56482 -0.00013 0.00005 -0.00012 -0.00007 2.56475 R8 2.55900 0.00000 0.00010 -0.00001 0.00009 2.55908 R9 2.05367 0.00005 -0.00001 0.00008 0.00007 2.05374 R10 2.72857 0.00003 -0.00005 -0.00018 -0.00023 2.72834 R11 2.05233 0.00003 -0.00001 0.00006 0.00005 2.05237 R12 2.05327 0.00003 0.00000 0.00005 0.00005 2.05332 R13 2.78065 0.00049 -0.00039 0.00041 0.00002 2.78067 R14 2.79295 -0.00038 -0.00009 0.00007 -0.00002 2.79293 R15 4.70892 0.00005 -0.01123 -0.00178 -0.01301 4.69591 R16 2.04405 -0.00008 -0.00002 -0.00008 -0.00010 2.04394 R17 2.05254 -0.00006 0.00024 -0.00026 -0.00002 2.05252 R18 2.04831 -0.00018 0.00014 -0.00050 -0.00036 2.04796 R19 2.05224 -0.00011 0.00009 -0.00028 -0.00019 2.05205 A1 2.04329 -0.00002 0.00015 0.00005 0.00020 2.04349 A2 2.15590 0.00013 -0.00028 0.00053 0.00025 2.15615 A3 2.08334 -0.00011 0.00012 -0.00059 -0.00047 2.08287 A4 2.05254 -0.00018 -0.00005 -0.00032 -0.00037 2.05218 A5 2.14748 0.00052 0.00035 0.00147 0.00182 2.14930 A6 2.08217 -0.00034 -0.00035 -0.00104 -0.00139 2.08078 A7 2.05216 -0.00004 0.00001 -0.00012 -0.00011 2.05205 A8 2.12786 0.00009 -0.00006 0.00030 0.00024 2.12811 A9 2.10292 -0.00005 0.00007 -0.00019 -0.00012 2.10280 A10 2.12866 0.00011 0.00002 0.00037 0.00039 2.12906 A11 2.04679 -0.00002 -0.00001 0.00003 0.00002 2.04681 A12 2.10749 -0.00009 0.00000 -0.00039 -0.00039 2.10710 A13 2.09763 0.00005 0.00003 0.00002 0.00006 2.09769 A14 2.10474 -0.00005 0.00002 -0.00018 -0.00017 2.10457 A15 2.08070 0.00000 -0.00004 0.00016 0.00012 2.08082 A16 2.11240 -0.00004 -0.00008 -0.00011 -0.00019 2.11221 A17 2.09407 0.00000 0.00009 -0.00009 0.00000 2.09407 A18 2.07671 0.00004 0.00000 0.00019 0.00019 2.07690 A19 2.05585 0.00025 0.00033 0.00062 0.00095 2.05679 A20 1.98610 -0.00026 0.00453 0.00194 0.00647 1.99257 A21 2.15319 0.00022 0.00163 0.00102 0.00266 2.15584 A22 2.09929 -0.00010 -0.00097 -0.00037 -0.00133 2.09797 A23 2.03045 -0.00012 -0.00069 -0.00062 -0.00130 2.02915 A24 1.82200 -0.00045 -0.00401 -0.00443 -0.00844 1.81356 A25 2.14419 -0.00016 -0.00004 -0.00076 -0.00077 2.14342 A26 2.09544 0.00006 0.00002 0.00019 0.00024 2.09568 A27 2.03035 0.00010 0.00021 0.00029 0.00053 2.03088 D1 0.09840 -0.00009 -0.00034 -0.00411 -0.00445 0.09395 D2 -2.99490 -0.00009 0.00087 -0.00694 -0.00607 -3.00097 D3 -3.08241 -0.00009 -0.00037 -0.00469 -0.00506 -3.08747 D4 0.10747 -0.00009 0.00084 -0.00752 -0.00667 0.10079 D5 3.08833 0.00002 -0.00096 0.00288 0.00192 3.09025 D6 -0.07697 0.00005 0.00025 0.00253 0.00278 -0.07418 D7 -0.01574 0.00001 -0.00093 0.00341 0.00248 -0.01326 D8 3.10214 0.00004 0.00029 0.00306 0.00335 3.10549 D9 0.17356 -0.00017 -0.00236 0.00039 -0.00196 0.17160 D10 3.13480 -0.00009 -0.00044 -0.00151 -0.00195 3.13284 D11 -3.00811 -0.00016 -0.00238 -0.00019 -0.00257 -3.01068 D12 -0.04687 -0.00008 -0.00046 -0.00209 -0.00256 -0.04943 D13 -0.06244 0.00005 0.00010 0.00323 0.00333 -0.05910 D14 3.10259 0.00004 -0.00068 0.00291 0.00224 3.10483 D15 3.03274 0.00008 -0.00105 0.00602 0.00497 3.03771 D16 -0.08542 0.00006 -0.00183 0.00570 0.00387 -0.08154 D17 -0.00630 -0.00018 -0.00409 0.00011 -0.00398 -0.01029 D18 3.11007 -0.00021 -0.00375 0.00130 -0.00245 3.10762 D19 -3.09883 -0.00018 -0.00287 -0.00278 -0.00565 -3.10448 D20 0.01755 -0.00021 -0.00253 -0.00159 -0.00412 0.01343 D21 0.01407 0.00001 0.00008 0.00013 0.00021 0.01429 D22 -3.12325 -0.00001 -0.00099 0.00055 -0.00044 -3.12368 D23 3.13128 0.00004 0.00133 -0.00023 0.00111 3.13239 D24 -0.00604 0.00002 0.00026 0.00019 0.00045 -0.00558 D25 -0.00122 0.00001 0.00025 -0.00056 -0.00031 -0.00153 D26 -3.12621 -0.00001 -0.00054 -0.00039 -0.00093 -3.12714 D27 3.11614 0.00003 0.00105 -0.00023 0.00082 3.11696 D28 -0.00886 0.00001 0.00026 -0.00005 0.00021 -0.00865 D29 0.02769 -0.00005 -0.00035 -0.00121 -0.00157 0.02612 D30 -3.11814 -0.00002 0.00071 -0.00163 -0.00092 -3.11906 D31 -3.13027 -0.00002 0.00043 -0.00139 -0.00096 -3.13124 D32 0.00709 0.00000 0.00149 -0.00181 -0.00032 0.00677 D33 1.90358 0.00019 0.00614 0.00574 0.01187 1.91546 D34 -1.51806 -0.00014 -0.00594 0.00101 -0.00493 -1.52299 D35 1.29794 -0.00018 0.00238 0.00005 0.00243 1.30037 D36 -1.81935 -0.00015 0.00205 -0.00110 0.00095 -1.81839 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.032276 0.001800 NO RMS Displacement 0.007139 0.001200 NO Predicted change in Energy=-7.249546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659747 -0.250086 0.962134 2 6 0 -1.036127 1.093039 0.447201 3 1 0 -1.176760 -2.363660 0.867929 4 6 0 -1.473609 -1.372553 0.536071 5 6 0 -2.255992 1.195102 -0.342561 6 6 0 -2.995123 0.107079 -0.664699 7 6 0 -2.583694 -1.205711 -0.226745 8 1 0 -2.545097 2.184579 -0.686756 9 1 0 -3.893819 0.207902 -1.266134 10 1 0 -3.179648 -2.067635 -0.514074 11 16 0 2.291361 -0.366265 -0.281198 12 8 0 1.731666 -1.142906 -1.398686 13 8 0 2.258778 1.107993 -0.380460 14 6 0 -0.273207 2.201061 0.635109 15 1 0 0.661083 2.197590 1.180056 16 1 0 -0.578509 3.153117 0.210727 17 6 0 0.424767 -0.475030 1.766067 18 1 0 1.000533 0.326782 2.213354 19 1 0 0.643107 -1.479228 2.116916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486876 0.000000 3 H 2.177929 3.485047 0.000000 4 C 1.450460 2.505680 1.086527 0.000000 5 C 2.517696 1.456782 3.910859 2.824353 0.000000 6 C 2.868472 2.458883 3.429277 2.438475 1.354209 7 C 2.455244 2.851915 2.125705 1.357208 2.425841 8 H 3.492989 2.180438 4.997586 3.911084 1.086791 9 H 3.954004 3.447519 4.306920 3.406346 2.123683 10 H 3.439851 3.938095 2.451352 2.120498 3.395293 11 S 3.204435 3.705712 4.163885 3.981902 4.808331 12 O 3.476989 4.008419 3.884163 3.750974 4.741634 13 O 3.487796 3.397299 5.041207 4.574259 4.515769 14 C 2.502893 1.358332 4.659108 3.771139 2.428832 15 H 2.789838 2.153515 4.927483 4.209222 3.439865 16 H 3.486115 2.123501 5.587901 4.624796 2.637025 17 C 1.368605 2.516438 2.634096 2.433572 3.797647 18 H 2.157512 2.802576 3.713388 3.438372 4.229851 19 H 2.131136 3.496330 2.377836 2.644038 4.648208 6 7 8 9 10 6 C 0.000000 7 C 1.443778 0.000000 8 H 2.125797 3.421573 0.000000 9 H 1.086068 2.189761 2.462110 0.000000 10 H 2.187720 1.086569 4.302766 2.500740 0.000000 11 S 5.321469 4.947100 5.482937 6.289373 5.734181 12 O 4.944060 4.472105 5.465318 5.786910 5.075300 13 O 5.355940 5.369021 4.932552 6.280846 6.299122 14 C 3.671931 4.205619 2.628513 4.549311 5.290537 15 H 4.597955 4.908169 3.710087 5.539841 5.984433 16 H 3.985566 4.817834 2.368757 4.674044 5.877713 17 C 4.235932 3.681852 4.680807 5.320792 4.552718 18 H 4.929171 4.598837 4.943030 6.006301 5.535884 19 H 4.846696 3.997474 5.607913 5.905516 4.677797 11 12 13 14 15 11 S 0.000000 12 O 1.471465 0.000000 13 O 1.477955 2.526099 0.000000 14 C 3.742698 4.397494 2.938899 0.000000 15 H 3.371412 4.353731 2.484967 1.081609 0.000000 16 H 4.567733 5.136431 3.547144 1.086149 1.840983 17 C 2.772597 3.488511 3.236840 2.987925 2.746298 18 H 2.892981 3.967540 2.986861 2.761557 2.163990 19 H 3.115506 3.695610 3.942206 4.071843 3.794340 16 17 18 19 16 H 0.000000 17 C 4.072971 0.000000 18 H 3.806844 1.083732 0.000000 19 H 5.156017 1.085900 1.843563 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631543 -0.183991 0.920567 2 6 0 -1.016384 1.064049 0.209868 3 1 0 -1.090571 -2.305809 1.095367 4 6 0 -1.395928 -1.378909 0.617710 5 6 0 -2.199431 1.019416 -0.639027 6 6 0 -2.894999 -0.124904 -0.840513 7 6 0 -2.472252 -1.352298 -0.208625 8 1 0 -2.496425 1.943263 -1.128329 9 1 0 -3.766277 -0.135077 -1.488831 10 1 0 -3.032152 -2.263523 -0.400494 11 16 0 2.377394 -0.376189 -0.164679 12 8 0 1.891099 -1.314918 -1.188161 13 8 0 2.312789 1.069061 -0.467051 14 6 0 -0.291170 2.210630 0.276819 15 1 0 0.615910 2.310616 0.857411 16 1 0 -0.599585 3.085995 -0.287393 17 6 0 0.418740 -0.263332 1.794461 18 1 0 0.952365 0.609529 2.151997 19 1 0 0.645122 -1.203061 2.289275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5626055 0.6802049 0.5982852 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.9252331938 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.77D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002447 0.000371 0.000219 Ang= -0.28 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.201305519 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301382 -0.000022665 -0.000036724 2 6 0.000242139 0.000104943 0.000184954 3 1 0.000020007 -0.000020911 0.000007041 4 6 -0.000221411 0.000011969 -0.000072413 5 6 -0.000063508 -0.000055630 -0.000044847 6 6 0.000003776 0.000065314 -0.000002576 7 6 0.000045821 -0.000103161 0.000046385 8 1 -0.000004935 0.000007178 -0.000035187 9 1 -0.000004825 0.000021836 -0.000011991 10 1 -0.000007633 -0.000014134 0.000011345 11 16 0.000200286 0.000402837 0.000534911 12 8 -0.000194619 -0.000215811 -0.000420813 13 8 0.000012032 -0.000285282 -0.000319045 14 6 -0.000122415 0.000008444 -0.000084787 15 1 -0.000184155 0.000100671 0.000431758 16 1 0.000080298 -0.000049753 -0.000078465 17 6 -0.000028974 -0.000030007 -0.000021214 18 1 -0.000049984 0.000015503 -0.000088796 19 1 -0.000023281 0.000058659 0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534911 RMS 0.000162247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574854 RMS 0.000109624 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 7 8 9 10 11 12 13 14 DE= -9.63D-06 DEPred=-7.25D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 6.8109D-01 8.4016D-02 Trust test= 1.33D+00 RLast= 2.80D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00426 0.00949 0.01235 0.01522 0.01622 Eigenvalues --- 0.01693 0.01933 0.01984 0.02048 0.02075 Eigenvalues --- 0.02205 0.02419 0.02477 0.02925 0.03590 Eigenvalues --- 0.04090 0.09991 0.13675 0.15921 0.15987 Eigenvalues --- 0.15998 0.16000 0.16005 0.16092 0.17413 Eigenvalues --- 0.21905 0.22288 0.23217 0.24561 0.25098 Eigenvalues --- 0.26751 0.30487 0.33939 0.34568 0.34791 Eigenvalues --- 0.34810 0.34894 0.34974 0.35555 0.35752 Eigenvalues --- 0.35927 0.35994 0.36260 0.37239 0.45526 Eigenvalues --- 0.50636 0.53148 0.55747 0.58081 0.69308 Eigenvalues --- 1.17747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.27887846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28322 0.06820 -0.65853 0.28366 0.02345 Iteration 1 RMS(Cart)= 0.00487848 RMS(Int)= 0.00001617 Iteration 2 RMS(Cart)= 0.00003860 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80979 -0.00002 0.00002 -0.00005 -0.00003 2.80975 R2 2.74097 0.00014 0.00065 -0.00018 0.00047 2.74145 R3 2.58629 -0.00015 -0.00038 0.00014 -0.00024 2.58605 R4 2.75292 0.00010 0.00046 -0.00012 0.00033 2.75325 R5 2.56688 -0.00014 -0.00003 -0.00002 -0.00005 2.56683 R6 2.05324 0.00003 0.00015 -0.00006 0.00009 2.05333 R7 2.56475 -0.00006 -0.00018 0.00000 -0.00018 2.56457 R8 2.55908 -0.00001 0.00000 0.00000 -0.00001 2.55908 R9 2.05374 0.00002 0.00012 -0.00007 0.00005 2.05379 R10 2.72834 0.00007 0.00017 -0.00008 0.00008 2.72843 R11 2.05237 0.00001 0.00008 -0.00003 0.00004 2.05241 R12 2.05332 0.00001 0.00008 -0.00005 0.00003 2.05335 R13 2.78067 0.00051 -0.00041 0.00078 0.00037 2.78104 R14 2.79293 -0.00018 -0.00062 0.00037 -0.00025 2.79268 R15 4.69591 0.00018 -0.00094 0.00987 0.00893 4.70484 R16 2.04394 -0.00003 -0.00017 0.00009 -0.00008 2.04387 R17 2.05252 -0.00004 -0.00012 0.00009 -0.00003 2.05249 R18 2.04796 -0.00005 -0.00042 0.00022 -0.00020 2.04776 R19 2.05205 -0.00006 -0.00026 0.00007 -0.00019 2.05186 A1 2.04349 0.00000 0.00014 0.00005 0.00018 2.04367 A2 2.15615 -0.00011 -0.00039 0.00001 -0.00038 2.15577 A3 2.08287 0.00012 0.00028 -0.00005 0.00024 2.08311 A4 2.05218 -0.00004 -0.00021 -0.00007 -0.00028 2.05189 A5 2.14930 0.00000 0.00047 0.00042 0.00089 2.15020 A6 2.08078 0.00004 -0.00023 -0.00037 -0.00060 2.08018 A7 2.05205 -0.00003 -0.00010 -0.00022 -0.00032 2.05173 A8 2.12811 0.00004 0.00013 0.00021 0.00034 2.12844 A9 2.10280 -0.00001 -0.00002 0.00002 0.00000 2.10281 A10 2.12906 0.00003 0.00017 0.00022 0.00039 2.12944 A11 2.04681 0.00000 0.00003 -0.00003 0.00001 2.04682 A12 2.10710 -0.00003 -0.00019 -0.00019 -0.00038 2.10673 A13 2.09769 0.00001 0.00014 -0.00006 0.00008 2.09777 A14 2.10457 -0.00003 -0.00005 -0.00022 -0.00027 2.10430 A15 2.08082 0.00002 -0.00008 0.00028 0.00020 2.08101 A16 2.11221 -0.00004 -0.00015 -0.00013 -0.00028 2.11193 A17 2.09407 0.00001 0.00014 -0.00011 0.00003 2.09410 A18 2.07690 0.00003 0.00001 0.00025 0.00026 2.07716 A19 2.05679 -0.00017 0.00073 -0.00061 0.00012 2.05691 A20 1.99257 -0.00016 0.00296 0.00144 0.00439 1.99696 A21 2.15584 -0.00016 0.00046 -0.00012 0.00035 2.15619 A22 2.09797 0.00009 0.00007 -0.00027 -0.00020 2.09776 A23 2.02915 0.00007 -0.00061 0.00039 -0.00021 2.02894 A24 1.81356 -0.00057 -0.00327 -0.00447 -0.00775 1.80581 A25 2.14342 -0.00011 -0.00070 -0.00041 -0.00111 2.14231 A26 2.09568 0.00006 0.00068 -0.00024 0.00044 2.09613 A27 2.03088 0.00005 0.00020 0.00052 0.00072 2.03160 D1 0.09395 -0.00007 -0.00294 -0.00285 -0.00579 0.08816 D2 -3.00097 -0.00005 -0.00360 -0.00253 -0.00613 -3.00710 D3 -3.08747 -0.00004 -0.00167 -0.00280 -0.00447 -3.09194 D4 0.10079 -0.00002 -0.00232 -0.00248 -0.00481 0.09599 D5 3.09025 0.00002 0.00164 0.00071 0.00236 3.09261 D6 -0.07418 0.00004 0.00199 0.00157 0.00356 -0.07063 D7 -0.01326 0.00000 0.00044 0.00067 0.00111 -0.01215 D8 3.10549 0.00002 0.00078 0.00152 0.00231 3.10780 D9 0.17160 -0.00004 -0.00279 -0.00004 -0.00282 0.16877 D10 3.13284 -0.00004 -0.00151 -0.00083 -0.00233 3.13051 D11 -3.01068 -0.00002 -0.00149 0.00001 -0.00147 -3.01215 D12 -0.04943 -0.00001 -0.00021 -0.00078 -0.00098 -0.05042 D13 -0.05910 0.00005 0.00234 0.00203 0.00438 -0.05473 D14 3.10483 0.00004 0.00143 0.00189 0.00332 3.10815 D15 3.03771 0.00003 0.00299 0.00175 0.00475 3.04246 D16 -0.08154 0.00002 0.00208 0.00161 0.00369 -0.07785 D17 -0.01029 -0.00004 -0.00078 -0.00062 -0.00140 -0.01169 D18 3.10762 -0.00014 -0.00378 -0.00060 -0.00438 3.10324 D19 -3.10448 -0.00002 -0.00145 -0.00031 -0.00175 -3.10623 D20 0.01343 -0.00012 -0.00445 -0.00029 -0.00474 0.00869 D21 0.01429 0.00001 -0.00028 0.00066 0.00037 0.01466 D22 -3.12368 -0.00001 -0.00003 -0.00059 -0.00063 -3.12431 D23 3.13239 0.00002 0.00007 0.00153 0.00161 3.13400 D24 -0.00558 0.00001 0.00032 0.00028 0.00061 -0.00498 D25 -0.00153 -0.00001 -0.00063 0.00019 -0.00044 -0.00197 D26 -3.12714 -0.00001 -0.00083 -0.00020 -0.00103 -3.12817 D27 3.11696 0.00001 0.00032 0.00034 0.00065 3.11762 D28 -0.00865 0.00000 0.00011 -0.00005 0.00006 -0.00858 D29 0.02612 -0.00003 -0.00047 -0.00161 -0.00208 0.02404 D30 -3.11906 -0.00001 -0.00072 -0.00037 -0.00109 -3.12015 D31 -3.13124 -0.00002 -0.00027 -0.00123 -0.00150 -3.13274 D32 0.00677 0.00000 -0.00052 0.00001 -0.00051 0.00626 D33 1.91546 0.00003 0.00599 0.00402 0.01000 1.92546 D34 -1.52299 -0.00008 -0.00383 -0.00598 -0.00981 -1.53280 D35 1.30037 -0.00015 -0.00016 -0.00049 -0.00065 1.29972 D36 -1.81839 -0.00005 0.00272 -0.00049 0.00223 -1.81617 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.023565 0.001800 NO RMS Displacement 0.004877 0.001200 NO Predicted change in Energy=-5.119719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659656 -0.250615 0.961650 2 6 0 -1.036078 1.093035 0.448172 3 1 0 -1.180186 -2.363531 0.870753 4 6 0 -1.476068 -1.372423 0.537882 5 6 0 -2.254511 1.194979 -0.344136 6 6 0 -2.994769 0.107521 -0.665579 7 6 0 -2.586047 -1.205231 -0.224844 8 1 0 -2.542285 2.184249 -0.690120 9 1 0 -3.892674 0.209036 -1.268120 10 1 0 -3.183309 -2.066764 -0.510690 11 16 0 2.295226 -0.365033 -0.282237 12 8 0 1.744136 -1.147998 -1.399846 13 8 0 2.250450 1.108641 -0.383419 14 6 0 -0.275554 2.202115 0.639335 15 1 0 0.656847 2.200162 1.187433 16 1 0 -0.579600 3.153239 0.212014 17 6 0 0.426203 -0.476214 1.763366 18 1 0 1.003870 0.326005 2.207206 19 1 0 0.643971 -1.480001 2.115431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486858 0.000000 3 H 2.177987 3.485282 0.000000 4 C 1.450711 2.506017 1.086574 0.000000 5 C 2.517615 1.456958 3.910643 2.824090 0.000000 6 C 2.868604 2.459299 3.429158 2.438239 1.354205 7 C 2.455614 2.852610 2.125661 1.357113 2.425934 8 H 3.493021 2.180623 4.997393 3.910847 1.086818 9 H 3.954182 3.447790 4.307025 3.406264 2.123536 10 H 3.440205 3.938826 2.451317 2.120444 3.395493 11 S 3.208064 3.709048 4.171555 3.988745 4.810153 12 O 3.487145 4.020819 3.896768 3.764953 4.753235 13 O 3.482170 3.390140 5.039662 4.570713 4.505960 14 C 2.503459 1.358307 4.660154 3.772115 2.428540 15 H 2.791141 2.153655 4.929733 4.211248 3.439782 16 H 3.486343 2.123343 5.588326 4.625091 2.636174 17 C 1.368479 2.516057 2.634238 2.433853 3.797458 18 H 2.156668 2.800700 3.713464 3.438225 4.228653 19 H 2.131207 3.496115 2.378529 2.644768 4.648245 6 7 8 9 10 6 C 0.000000 7 C 1.443822 0.000000 8 H 2.125592 3.421545 0.000000 9 H 1.086091 2.189943 2.461524 0.000000 10 H 2.187934 1.086586 4.302815 2.501232 0.000000 11 S 5.324876 4.953387 5.483312 6.292187 5.741291 12 O 4.957086 4.487136 5.475490 5.799355 5.090623 13 O 5.347353 5.363846 4.921515 6.271360 6.294850 14 C 3.672091 4.206565 2.627896 4.549099 5.291590 15 H 4.598597 4.909948 3.709434 5.540078 5.986408 16 H 3.984922 4.817980 2.367471 4.672856 5.877928 17 C 4.235986 3.682132 4.680767 5.320918 4.552995 18 H 4.928462 4.598592 4.941940 6.005640 5.535772 19 H 4.847130 3.998174 5.608035 5.906132 4.678555 11 12 13 14 15 11 S 0.000000 12 O 1.471661 0.000000 13 O 1.477821 2.526242 0.000000 14 C 3.748126 4.411425 2.936394 0.000000 15 H 3.380005 4.368797 2.489692 1.081567 0.000000 16 H 4.570245 5.147668 3.541766 1.086133 1.840815 17 C 2.773102 3.492013 3.232387 2.988203 2.747341 18 H 2.888331 3.966296 2.979567 2.759517 2.161671 19 H 3.117468 3.698346 3.940316 4.072144 3.795384 16 17 18 19 16 H 0.000000 17 C 4.073237 0.000000 18 H 3.805446 1.083627 0.000000 19 H 5.156261 1.085799 1.843802 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632744 -0.184824 0.919983 2 6 0 -1.018640 1.063174 0.209819 3 1 0 -1.093029 -2.306137 1.098299 4 6 0 -1.398101 -1.379910 0.619052 5 6 0 -2.199374 1.016338 -0.642472 6 6 0 -2.894560 -0.128291 -0.843504 7 6 0 -2.473681 -1.354583 -0.208137 8 1 0 -2.495665 1.939218 -1.134079 9 1 0 -3.764462 -0.139228 -1.493690 10 1 0 -3.033704 -2.266018 -0.398740 11 16 0 2.381069 -0.372018 -0.163325 12 8 0 1.905522 -1.317755 -1.185687 13 8 0 2.302893 1.071791 -0.468706 14 6 0 -0.297452 2.212078 0.279867 15 1 0 0.606947 2.315275 0.863991 16 1 0 -0.605045 3.085553 -0.287682 17 6 0 0.418381 -0.263438 1.792732 18 1 0 0.952704 0.610211 2.146968 19 1 0 0.644855 -1.202134 2.289239 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5614800 0.6793471 0.5974622 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.7337816029 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.76D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 0.000388 -0.000774 Ang= 0.10 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) = -858.201313193 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085391 -0.000036450 0.000041091 2 6 0.000073006 0.000058405 -0.000016871 3 1 0.000000648 0.000003546 0.000015285 4 6 -0.000048074 0.000024572 -0.000001903 5 6 -0.000019902 -0.000049381 -0.000026179 6 6 -0.000014906 0.000062847 0.000019627 7 6 0.000048113 -0.000054251 -0.000015586 8 1 0.000010015 0.000002018 -0.000006757 9 1 0.000005182 -0.000001873 -0.000005584 10 1 -0.000009201 0.000006209 0.000011734 11 16 -0.000006336 0.000199954 0.000376048 12 8 -0.000113543 -0.000105540 -0.000243298 13 8 0.000114476 -0.000116025 -0.000345174 14 6 0.000017099 -0.000062546 -0.000289699 15 1 -0.000162844 0.000085086 0.000473837 16 1 0.000014168 -0.000015219 0.000035935 17 6 -0.000012707 0.000003269 -0.000060647 18 1 0.000009568 -0.000013156 0.000025938 19 1 0.000009848 0.000008534 0.000012203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473837 RMS 0.000118482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000756721 RMS 0.000112563 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 7 8 9 10 11 12 13 14 15 DE= -7.67D-06 DEPred=-5.12D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 6.8109D-01 7.6339D-02 Trust test= 1.50D+00 RLast= 2.54D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00419 0.00641 0.01160 0.01476 0.01616 Eigenvalues --- 0.01684 0.01876 0.01981 0.02002 0.02063 Eigenvalues --- 0.02204 0.02416 0.02466 0.02946 0.03794 Eigenvalues --- 0.04031 0.09979 0.13912 0.15726 0.15989 Eigenvalues --- 0.15999 0.16001 0.16002 0.16021 0.18120 Eigenvalues --- 0.21789 0.22111 0.23267 0.24428 0.24993 Eigenvalues --- 0.27606 0.30353 0.33928 0.34620 0.34792 Eigenvalues --- 0.34806 0.34891 0.34974 0.35768 0.35829 Eigenvalues --- 0.35952 0.36049 0.36418 0.37103 0.47635 Eigenvalues --- 0.50941 0.53227 0.55822 0.59639 0.66904 Eigenvalues --- 1.15279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.29918128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60688 -0.32128 -0.34362 -0.01760 0.07562 Iteration 1 RMS(Cart)= 0.00587317 RMS(Int)= 0.00001430 Iteration 2 RMS(Cart)= 0.00003610 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80975 0.00004 0.00022 -0.00006 0.00016 2.80991 R2 2.74145 0.00000 0.00050 -0.00002 0.00047 2.74192 R3 2.58605 -0.00001 -0.00030 0.00011 -0.00019 2.58586 R4 2.75325 0.00001 0.00037 -0.00002 0.00035 2.75360 R5 2.56683 -0.00009 -0.00001 -0.00001 -0.00001 2.56682 R6 2.05333 0.00000 0.00011 0.00000 0.00011 2.05343 R7 2.56457 -0.00001 -0.00020 0.00000 -0.00019 2.56438 R8 2.55908 -0.00003 -0.00003 -0.00001 -0.00004 2.55904 R9 2.05379 0.00000 0.00007 -0.00001 0.00006 2.05385 R10 2.72843 0.00004 0.00008 0.00001 0.00009 2.72852 R11 2.05241 0.00000 0.00005 -0.00001 0.00004 2.05245 R12 2.05335 0.00000 0.00005 -0.00002 0.00003 2.05338 R13 2.78104 0.00028 0.00029 0.00024 0.00053 2.78157 R14 2.79268 -0.00009 -0.00033 0.00002 -0.00031 2.79237 R15 4.70484 0.00014 0.00866 0.00546 0.01412 4.71896 R16 2.04387 -0.00001 -0.00010 0.00008 -0.00002 2.04385 R17 2.05249 -0.00003 -0.00010 -0.00003 -0.00013 2.05236 R18 2.04776 0.00001 -0.00030 0.00006 -0.00023 2.04753 R19 2.05186 0.00000 -0.00023 0.00003 -0.00019 2.05167 A1 2.04367 -0.00003 0.00013 0.00000 0.00012 2.04380 A2 2.15577 0.00002 -0.00014 0.00005 -0.00009 2.15568 A3 2.08311 0.00000 0.00004 -0.00007 -0.00002 2.08309 A4 2.05189 0.00001 -0.00034 0.00004 -0.00031 2.05158 A5 2.15020 -0.00009 0.00107 0.00002 0.00110 2.15130 A6 2.08018 0.00007 -0.00070 -0.00002 -0.00072 2.07947 A7 2.05173 -0.00002 -0.00027 -0.00012 -0.00039 2.05134 A8 2.12844 0.00002 0.00033 0.00012 0.00044 2.12888 A9 2.10281 0.00000 -0.00004 0.00001 -0.00003 2.10278 A10 2.12944 0.00000 0.00038 0.00009 0.00047 2.12991 A11 2.04682 -0.00001 0.00000 -0.00008 -0.00008 2.04674 A12 2.10673 0.00001 -0.00037 0.00000 -0.00037 2.10636 A13 2.09777 0.00000 0.00010 -0.00005 0.00005 2.09782 A14 2.10430 0.00000 -0.00023 0.00002 -0.00021 2.10409 A15 2.08101 0.00000 0.00014 0.00003 0.00017 2.08118 A16 2.11193 0.00000 -0.00024 -0.00005 -0.00029 2.11164 A17 2.09410 0.00000 0.00003 0.00004 0.00007 2.09417 A18 2.07716 0.00000 0.00021 0.00001 0.00022 2.07738 A19 2.05691 -0.00015 0.00036 -0.00037 -0.00001 2.05690 A20 1.99696 -0.00045 0.00269 -0.00035 0.00234 1.99930 A21 2.15619 -0.00023 0.00051 -0.00014 0.00037 2.15656 A22 2.09776 0.00014 -0.00020 0.00014 -0.00006 2.09770 A23 2.02894 0.00010 -0.00036 0.00003 -0.00033 2.02861 A24 1.80581 -0.00076 -0.00521 -0.00668 -0.01190 1.79391 A25 2.14231 0.00002 -0.00097 0.00020 -0.00077 2.14154 A26 2.09613 0.00001 0.00048 -0.00004 0.00044 2.09656 A27 2.03160 -0.00003 0.00061 -0.00017 0.00045 2.03205 D1 0.08816 -0.00002 -0.00493 -0.00221 -0.00714 0.08102 D2 -3.00710 -0.00002 -0.00596 -0.00305 -0.00901 -3.01610 D3 -3.09194 -0.00001 -0.00383 -0.00275 -0.00658 -3.09852 D4 0.09599 -0.00002 -0.00485 -0.00359 -0.00844 0.08755 D5 3.09261 0.00001 0.00213 0.00127 0.00340 3.09601 D6 -0.07063 0.00001 0.00307 0.00171 0.00479 -0.06584 D7 -0.01215 0.00001 0.00108 0.00179 0.00286 -0.00929 D8 3.10780 0.00001 0.00202 0.00223 0.00425 3.11205 D9 0.16877 0.00001 -0.00316 0.00015 -0.00301 0.16576 D10 3.13051 -0.00001 -0.00228 0.00008 -0.00219 3.12832 D11 -3.01215 0.00001 -0.00203 -0.00040 -0.00243 -3.01458 D12 -0.05042 0.00000 -0.00115 -0.00047 -0.00161 -0.05203 D13 -0.05473 0.00001 0.00366 0.00159 0.00525 -0.04947 D14 3.10815 0.00001 0.00281 0.00094 0.00375 3.11190 D15 3.04246 0.00001 0.00470 0.00239 0.00709 3.04955 D16 -0.07785 0.00001 0.00385 0.00174 0.00559 -0.07227 D17 -0.01169 0.00001 -0.00109 -0.00088 -0.00197 -0.01366 D18 3.10324 -0.00001 -0.00330 0.00016 -0.00314 3.10010 D19 -3.10623 0.00001 -0.00215 -0.00173 -0.00388 -3.11011 D20 0.00869 -0.00001 -0.00435 -0.00069 -0.00504 0.00365 D21 0.01466 -0.00001 0.00030 -0.00046 -0.00016 0.01450 D22 -3.12431 0.00000 -0.00040 -0.00005 -0.00044 -3.12475 D23 3.13400 -0.00001 0.00126 -0.00001 0.00126 3.13525 D24 -0.00498 0.00000 0.00057 0.00041 0.00098 -0.00400 D25 -0.00197 -0.00001 -0.00029 -0.00032 -0.00061 -0.00259 D26 -3.12817 0.00000 -0.00080 -0.00039 -0.00120 -3.12937 D27 3.11762 0.00000 0.00059 0.00035 0.00094 3.11856 D28 -0.00858 0.00000 0.00008 0.00028 0.00036 -0.00822 D29 0.02404 0.00000 -0.00181 -0.00029 -0.00210 0.02194 D30 -3.12015 -0.00001 -0.00113 -0.00070 -0.00183 -3.12198 D31 -3.13274 0.00000 -0.00131 -0.00022 -0.00153 -3.13427 D32 0.00626 -0.00001 -0.00063 -0.00063 -0.00126 0.00500 D33 1.92546 0.00001 0.00760 0.00236 0.00995 1.93541 D34 -1.53280 0.00011 -0.00522 -0.00261 -0.00783 -1.54063 D35 1.29972 -0.00007 -0.00036 0.00136 0.00100 1.30072 D36 -1.81617 -0.00005 0.00176 0.00036 0.00212 -1.81405 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.021766 0.001800 NO RMS Displacement 0.005888 0.001200 NO Predicted change in Energy=-5.266428D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659140 -0.251513 0.962208 2 6 0 -1.034615 1.092483 0.448700 3 1 0 -1.185224 -2.363332 0.877514 4 6 0 -1.478849 -1.372476 0.541726 5 6 0 -2.250499 1.194004 -0.347910 6 6 0 -2.992278 0.107251 -0.668136 7 6 0 -2.587705 -1.205161 -0.222422 8 1 0 -2.535948 2.182866 -0.697073 9 1 0 -3.888596 0.209252 -1.272988 10 1 0 -3.186949 -2.066147 -0.505815 11 16 0 2.293714 -0.362484 -0.285685 12 8 0 1.749320 -1.148256 -1.404975 13 8 0 2.241221 1.110791 -0.386583 14 6 0 -0.277541 2.203066 0.644725 15 1 0 0.651220 2.203405 1.198952 16 1 0 -0.580046 3.153207 0.214311 17 6 0 0.428199 -0.478215 1.761435 18 1 0 1.009232 0.323924 2.200703 19 1 0 0.644449 -1.481493 2.115565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486943 0.000000 3 H 2.178008 3.485574 0.000000 4 C 1.450960 2.506396 1.086630 0.000000 5 C 2.517608 1.457143 3.910386 2.823777 0.000000 6 C 2.868844 2.459766 3.429032 2.437996 1.354184 7 C 2.456045 2.853360 2.125599 1.357011 2.425995 8 H 3.493111 2.180764 4.997169 3.910567 1.086850 9 H 3.954465 3.448117 4.307095 3.406161 2.123410 10 H 3.440611 3.939617 2.451289 2.120407 3.395654 11 S 3.207631 3.705945 4.178449 3.992108 4.803790 12 O 3.494049 4.025831 3.911230 3.776374 4.754169 13 O 3.476666 3.380701 5.040635 4.568074 4.492658 14 C 2.504270 1.358301 4.661552 3.773360 2.428187 15 H 2.792797 2.153849 4.932640 4.213795 3.439715 16 H 3.486792 2.123241 5.589122 4.625673 2.635332 17 C 1.368380 2.515988 2.634030 2.433973 3.797509 18 H 2.156029 2.799556 3.713194 3.438099 4.228275 19 H 2.131297 3.496148 2.378679 2.645231 4.648410 6 7 8 9 10 6 C 0.000000 7 C 1.443871 0.000000 8 H 2.125383 3.421505 0.000000 9 H 1.086111 2.190108 2.460993 0.000000 10 H 2.188128 1.086601 4.302847 2.501661 0.000000 11 S 5.320586 4.954024 5.474823 6.286701 5.743570 12 O 4.960038 4.495715 5.473666 5.800547 5.100762 13 O 5.336280 5.358088 4.905823 6.258846 6.290643 14 C 3.672307 4.207709 2.627020 4.548916 5.292880 15 H 4.599452 4.912154 3.708554 5.540493 5.988894 16 H 3.984397 4.818381 2.365953 4.671769 5.878450 17 C 4.236183 3.682365 4.681003 5.321189 4.553157 18 H 4.928414 4.598651 4.941769 6.005697 5.535848 19 H 4.847564 3.998670 5.608332 5.906726 4.679002 11 12 13 14 15 11 S 0.000000 12 O 1.471942 0.000000 13 O 1.477659 2.526338 0.000000 14 C 3.749542 4.420497 2.932716 0.000000 15 H 3.389059 4.384049 2.497164 1.081556 0.000000 16 H 4.568214 5.152729 3.534415 1.086064 1.840559 17 C 2.772047 3.495779 3.228928 2.989043 2.749039 18 H 2.881523 3.964336 2.971701 2.758265 2.159659 19 H 3.120618 3.704861 3.940859 4.073010 3.797197 16 17 18 19 16 H 0.000000 17 C 4.073988 0.000000 18 H 3.804787 1.083505 0.000000 19 H 5.156995 1.085697 1.843867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633034 -0.185489 0.921039 2 6 0 -1.016938 1.062762 0.210064 3 1 0 -1.099788 -2.304918 1.105102 4 6 0 -1.401729 -1.379337 0.622508 5 6 0 -2.193911 1.014989 -0.647675 6 6 0 -2.890663 -0.128754 -0.848185 7 6 0 -2.475147 -1.354070 -0.207318 8 1 0 -2.486972 1.937029 -1.142853 9 1 0 -3.758120 -0.139488 -1.501668 10 1 0 -3.037224 -2.264643 -0.396077 11 16 0 2.380098 -0.370706 -0.163225 12 8 0 1.912419 -1.319416 -1.186865 13 8 0 2.294828 1.072433 -0.469090 14 6 0 -0.299351 2.213596 0.285103 15 1 0 0.600384 2.319775 0.875837 16 1 0 -0.604406 3.085631 -0.285888 17 6 0 0.418684 -0.265449 1.792796 18 1 0 0.956340 0.607601 2.143072 19 1 0 0.642778 -1.203318 2.291716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591434 0.6796608 0.5979335 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.7404157655 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.75D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000285 -0.000104 Ang= -0.03 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) = -858.201320539 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184471 -0.000021898 0.000065323 2 6 -0.000144047 -0.000005493 -0.000125274 3 1 -0.000014136 0.000030222 0.000008684 4 6 0.000129702 0.000033314 0.000080472 5 6 0.000049264 -0.000029402 -0.000021291 6 6 -0.000015983 0.000026479 0.000017144 7 6 0.000004751 0.000025362 -0.000039039 8 1 0.000023324 -0.000008792 0.000022168 9 1 0.000011871 -0.000019093 0.000007075 10 1 0.000005153 0.000020229 -0.000004549 11 16 -0.000019712 -0.000165221 0.000114934 12 8 -0.000062931 0.000051074 0.000004927 13 8 0.000123441 0.000114898 -0.000326221 14 6 0.000181647 -0.000178972 -0.000417935 15 1 -0.000143257 0.000059265 0.000490110 16 1 -0.000050633 0.000032477 0.000099281 17 6 0.000003287 0.000093639 -0.000120042 18 1 0.000055739 -0.000009111 0.000143402 19 1 0.000046990 -0.000048976 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490110 RMS 0.000122937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000717671 RMS 0.000112344 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 7 8 9 10 11 12 13 14 15 16 DE= -7.35D-06 DEPred=-5.27D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 6.8109D-01 9.6815D-02 Trust test= 1.39D+00 RLast= 3.23D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00371 0.00466 0.01058 0.01494 0.01613 Eigenvalues --- 0.01700 0.01875 0.01989 0.02002 0.02065 Eigenvalues --- 0.02209 0.02419 0.02487 0.03057 0.03869 Eigenvalues --- 0.04357 0.09980 0.13900 0.15142 0.15989 Eigenvalues --- 0.15998 0.15999 0.16004 0.16016 0.18429 Eigenvalues --- 0.21576 0.21992 0.22918 0.24484 0.25632 Eigenvalues --- 0.27121 0.30517 0.33780 0.34585 0.34792 Eigenvalues --- 0.34817 0.34897 0.34974 0.35663 0.35821 Eigenvalues --- 0.35929 0.36007 0.36631 0.39332 0.43584 Eigenvalues --- 0.49855 0.53289 0.55727 0.58070 0.67398 Eigenvalues --- 1.17641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.38436610D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17972 -1.20951 -0.23160 0.18353 0.07787 Iteration 1 RMS(Cart)= 0.00848732 RMS(Int)= 0.00003546 Iteration 2 RMS(Cart)= 0.00009541 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80991 -0.00005 0.00027 -0.00018 0.00009 2.81000 R2 2.74192 -0.00015 0.00047 -0.00026 0.00022 2.74213 R3 2.58586 0.00009 -0.00027 0.00011 -0.00016 2.58571 R4 2.75360 -0.00010 0.00037 -0.00019 0.00018 2.75378 R5 2.56682 -0.00006 -0.00017 0.00006 -0.00011 2.56670 R6 2.05343 -0.00003 0.00010 -0.00002 0.00007 2.05351 R7 2.56438 0.00004 -0.00022 0.00007 -0.00015 2.56423 R8 2.55904 -0.00003 -0.00009 0.00002 -0.00007 2.55897 R9 2.05385 -0.00002 0.00005 -0.00001 0.00005 2.05390 R10 2.72852 0.00000 0.00019 -0.00011 0.00009 2.72861 R11 2.05245 -0.00002 0.00003 -0.00001 0.00002 2.05247 R12 2.05338 -0.00002 0.00002 -0.00001 0.00001 2.05338 R13 2.78157 -0.00001 0.00069 0.00013 0.00082 2.78239 R14 2.79237 0.00012 -0.00036 0.00022 -0.00014 2.79223 R15 4.71896 0.00016 0.02322 0.00544 0.02866 4.74761 R16 2.04385 0.00006 0.00001 0.00001 0.00002 2.04386 R17 2.05236 0.00000 -0.00017 0.00000 -0.00017 2.05219 R18 2.04753 0.00008 -0.00017 -0.00001 -0.00019 2.04734 R19 2.05167 0.00005 -0.00018 0.00003 -0.00015 2.05152 A1 2.04380 -0.00001 0.00006 0.00007 0.00011 2.04391 A2 2.15568 0.00002 -0.00008 -0.00001 -0.00009 2.15559 A3 2.08309 -0.00001 0.00006 -0.00013 -0.00007 2.08303 A4 2.05158 0.00008 -0.00028 0.00020 -0.00009 2.05149 A5 2.15130 -0.00023 0.00081 -0.00033 0.00048 2.15177 A6 2.07947 0.00015 -0.00045 0.00012 -0.00033 2.07914 A7 2.05134 0.00001 -0.00043 0.00008 -0.00035 2.05100 A8 2.12888 -0.00003 0.00047 -0.00007 0.00039 2.12927 A9 2.10278 0.00002 -0.00001 0.00000 -0.00001 2.10277 A10 2.12991 -0.00005 0.00045 -0.00009 0.00035 2.13027 A11 2.04674 0.00000 -0.00011 0.00003 -0.00008 2.04666 A12 2.10636 0.00005 -0.00032 0.00008 -0.00024 2.10612 A13 2.09782 -0.00002 0.00004 -0.00003 0.00001 2.09784 A14 2.10409 0.00003 -0.00020 0.00003 -0.00017 2.10392 A15 2.08118 -0.00001 0.00016 0.00000 0.00017 2.08135 A16 2.11164 0.00003 -0.00028 0.00008 -0.00020 2.11144 A17 2.09417 0.00000 0.00007 -0.00005 0.00002 2.09419 A18 2.07738 -0.00003 0.00020 -0.00003 0.00018 2.07755 A19 2.05690 -0.00016 -0.00031 -0.00007 -0.00038 2.05653 A20 1.99930 -0.00041 -0.00023 -0.00110 -0.00133 1.99797 A21 2.15656 -0.00017 -0.00049 -0.00016 -0.00065 2.15591 A22 2.09770 0.00010 0.00038 0.00016 0.00054 2.09824 A23 2.02861 0.00007 0.00007 0.00007 0.00014 2.02875 A24 1.79391 -0.00072 -0.01044 -0.00800 -0.01844 1.77547 A25 2.14154 0.00012 -0.00066 0.00033 -0.00032 2.14121 A26 2.09656 -0.00004 0.00044 -0.00017 0.00027 2.09684 A27 2.03205 -0.00009 0.00037 -0.00023 0.00015 2.03219 D1 0.08102 0.00002 -0.00697 -0.00241 -0.00938 0.07164 D2 -3.01610 0.00002 -0.00890 -0.00201 -0.01092 -3.02702 D3 -3.09852 0.00000 -0.00609 -0.00461 -0.01071 -3.10922 D4 0.08755 0.00000 -0.00803 -0.00422 -0.01225 0.07530 D5 3.09601 0.00000 0.00339 0.00084 0.00423 3.10024 D6 -0.06584 -0.00001 0.00473 0.00161 0.00635 -0.05949 D7 -0.00929 0.00002 0.00256 0.00294 0.00550 -0.00379 D8 3.11205 0.00001 0.00390 0.00372 0.00762 3.11967 D9 0.16576 0.00008 -0.00317 0.00153 -0.00163 0.16413 D10 3.12832 0.00005 -0.00207 0.00111 -0.00097 3.12735 D11 -3.01458 0.00005 -0.00227 -0.00071 -0.00298 -3.01757 D12 -0.05203 0.00002 -0.00118 -0.00114 -0.00232 -0.05435 D13 -0.04947 -0.00001 0.00506 0.00187 0.00693 -0.04254 D14 3.11190 -0.00001 0.00373 0.00114 0.00487 3.11678 D15 3.04955 -0.00002 0.00694 0.00148 0.00843 3.05797 D16 -0.07227 -0.00001 0.00562 0.00075 0.00637 -0.06590 D17 -0.01366 0.00004 -0.00081 -0.00354 -0.00434 -0.01800 D18 3.10010 0.00010 -0.00253 -0.00049 -0.00302 3.09708 D19 -3.11011 0.00004 -0.00277 -0.00314 -0.00591 -3.11602 D20 0.00365 0.00010 -0.00449 -0.00009 -0.00458 -0.00093 D21 0.01450 -0.00001 -0.00021 -0.00011 -0.00032 0.01418 D22 -3.12475 0.00000 -0.00035 -0.00069 -0.00104 -3.12579 D23 3.13525 -0.00001 0.00116 0.00069 0.00186 3.13711 D24 -0.00400 -0.00001 0.00103 0.00011 0.00114 -0.00286 D25 -0.00259 -0.00001 -0.00052 -0.00038 -0.00090 -0.00348 D26 -3.12937 0.00001 -0.00102 -0.00051 -0.00153 -3.13090 D27 3.11856 -0.00001 0.00085 0.00038 0.00123 3.11979 D28 -0.00822 0.00000 0.00035 0.00024 0.00060 -0.00762 D29 0.02194 0.00002 -0.00207 -0.00057 -0.00264 0.01930 D30 -3.12198 0.00001 -0.00194 0.00001 -0.00193 -3.12391 D31 -3.13427 0.00000 -0.00158 -0.00043 -0.00202 -3.13629 D32 0.00500 0.00000 -0.00145 0.00014 -0.00131 0.00369 D33 1.93541 -0.00014 0.00697 0.00169 0.00866 1.94407 D34 -1.54063 0.00007 -0.00621 -0.00648 -0.01269 -1.55332 D35 1.30072 0.00005 0.00031 0.00494 0.00525 1.30597 D36 -1.81405 -0.00001 0.00197 0.00199 0.00396 -1.81009 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.034603 0.001800 NO RMS Displacement 0.008528 0.001200 NO Predicted change in Energy=-5.413266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658843 -0.252087 0.964597 2 6 0 -1.032998 1.091962 0.450131 3 1 0 -1.191126 -2.362563 0.887815 4 6 0 -1.481753 -1.372224 0.547791 5 6 0 -2.244328 1.192560 -0.353672 6 6 0 -2.987289 0.106372 -0.672922 7 6 0 -2.588182 -1.205226 -0.219796 8 1 0 -2.526449 2.180743 -0.707509 9 1 0 -3.880738 0.208356 -1.282026 10 1 0 -3.189141 -2.065780 -0.500875 11 16 0 2.289260 -0.359090 -0.293123 12 8 0 1.745493 -1.148107 -1.411008 13 8 0 2.229904 1.113766 -0.395247 14 6 0 -0.279887 2.203958 0.652886 15 1 0 0.642749 2.205805 1.217262 16 1 0 -0.579382 3.153495 0.219279 17 6 0 0.430862 -0.479893 1.760139 18 1 0 1.016007 0.321840 2.194419 19 1 0 0.645805 -1.482715 2.116112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486988 0.000000 3 H 2.177919 3.485730 0.000000 4 C 1.451074 2.506618 1.086670 0.000000 5 C 2.517658 1.457238 3.910170 2.823522 0.000000 6 C 2.869080 2.460059 3.428956 2.437832 1.354148 7 C 2.456341 2.853852 2.125558 1.356932 2.426012 8 H 3.493215 2.180819 4.996977 3.910338 1.086875 9 H 3.954735 3.448297 4.307185 3.406111 2.123284 10 H 3.440857 3.940139 2.451245 2.120352 3.395750 11 S 3.206964 3.700726 4.185882 3.994260 4.792150 12 O 3.496738 4.025141 3.922145 3.781829 4.745035 13 O 3.472692 3.370708 5.043269 4.565727 4.475119 14 C 2.504581 1.358241 4.662473 3.774202 2.427985 15 H 2.792707 2.153431 4.933723 4.214735 3.439436 16 H 3.487090 2.123436 5.589997 4.626481 2.635448 17 C 1.368298 2.515896 2.633674 2.433955 3.797623 18 H 2.155684 2.798937 3.712771 3.438029 4.228558 19 H 2.131324 3.496117 2.378479 2.645438 4.648635 6 7 8 9 10 6 C 0.000000 7 C 1.443918 0.000000 8 H 2.125227 3.421471 0.000000 9 H 1.086121 2.190261 2.460586 0.000000 10 H 2.188284 1.086605 4.302885 2.502038 0.000000 11 S 5.310637 4.950835 5.460176 6.274456 5.741849 12 O 4.951536 4.494774 5.461286 5.788877 5.101086 13 O 5.320813 5.349997 4.884551 6.240680 6.283846 14 C 3.672555 4.208602 2.626452 4.548894 5.293919 15 H 4.599739 4.913165 3.707990 5.540594 5.990143 16 H 3.984846 4.819389 2.365639 4.671907 5.879651 17 C 4.236419 3.682509 4.681234 5.321498 4.553201 18 H 4.928940 4.598972 4.942236 6.006384 5.536118 19 H 4.848018 3.999018 5.608650 5.907339 4.679252 11 12 13 14 15 11 S 0.000000 12 O 1.472378 0.000000 13 O 1.477585 2.526360 0.000000 14 C 3.750289 4.426981 2.930214 0.000000 15 H 3.401610 4.401429 2.512329 1.081565 0.000000 16 H 4.563981 5.154286 3.525653 1.085971 1.840569 17 C 2.772025 3.497275 3.228311 2.989018 2.748197 18 H 2.876231 3.961313 2.967670 2.756453 2.154874 19 H 3.125362 3.709696 3.944364 4.073020 3.796461 16 17 18 19 16 H 0.000000 17 C 4.073862 0.000000 18 H 3.803251 1.083407 0.000000 19 H 5.156889 1.085619 1.843800 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633364 -0.184737 0.924556 2 6 0 -1.013637 1.063172 0.210939 3 1 0 -1.108719 -2.301427 1.116892 4 6 0 -1.405838 -1.377021 0.628992 5 6 0 -2.184138 1.013822 -0.655684 6 6 0 -2.882648 -0.128895 -0.855675 7 6 0 -2.475111 -1.352337 -0.206059 8 1 0 -2.472000 1.934461 -1.156542 9 1 0 -3.745833 -0.140024 -1.514802 10 1 0 -3.039385 -2.261942 -0.392934 11 16 0 2.377265 -0.370764 -0.164535 12 8 0 1.911361 -1.322976 -1.186359 13 8 0 2.286891 1.071382 -0.473250 14 6 0 -0.299639 2.215716 0.292593 15 1 0 0.592422 2.324397 0.894422 16 1 0 -0.599791 3.086563 -0.282619 17 6 0 0.419274 -0.266298 1.794923 18 1 0 0.961334 0.605673 2.140766 19 1 0 0.640321 -1.203255 2.296739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5550437 0.6809673 0.5994571 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 667.8604190358 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.74D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000298 0.000220 0.000260 Ang= 0.05 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) = -858.201331327 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 6 -0.000338448 0.000000297 0.000058173 2 6 -0.000313128 -0.000064177 -0.000252227 3 1 -0.000031886 0.000047016 0.000001996 4 6 0.000254105 0.000010855 0.000128253 5 6 0.000098234 0.000015105 0.000004417 6 6 -0.000017356 -0.000024500 0.000014788 7 6 -0.000032779 0.000091393 -0.000064227 8 1 0.000028834 -0.000017581 0.000048277 9 1 0.000012864 -0.000035996 0.000017587 10 1 0.000010643 0.000028698 -0.000019152 11 16 -0.000184366 -0.000512298 -0.000332999 12 8 0.000094342 0.000248773 0.000371453 13 8 0.000112885 0.000264462 -0.000204063 14 6 0.000314439 -0.000293325 -0.000446546 15 1 -0.000086130 0.000113352 0.000433839 16 1 -0.000100285 0.000071204 0.000138526 17 6 0.000004584 0.000154639 -0.000111412 18 1 0.000099829 -0.000002894 0.000221138 19 1 0.000073619 -0.000095024 -0.000007821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512298 RMS 0.000181440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000726234 RMS 0.000136704 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 7 8 9 10 11 12 13 14 15 16 17 DE= -1.08D-05 DEPred=-5.41D-06 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 6.8109D-01 1.4624D-01 Trust test= 1.99D+00 RLast= 4.87D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00238 0.00480 0.01066 0.01479 0.01614 Eigenvalues --- 0.01699 0.01865 0.01987 0.02006 0.02064 Eigenvalues --- 0.02214 0.02420 0.02520 0.03023 0.03933 Eigenvalues --- 0.04181 0.09470 0.13529 0.14111 0.15989 Eigenvalues --- 0.15998 0.16000 0.16012 0.16016 0.17277 Eigenvalues --- 0.21706 0.21963 0.22783 0.24492 0.25760 Eigenvalues --- 0.26213 0.31202 0.33378 0.34417 0.34792 Eigenvalues --- 0.34807 0.34892 0.34974 0.35452 0.35795 Eigenvalues --- 0.35929 0.36016 0.36604 0.40477 0.42371 Eigenvalues --- 0.49647 0.53253 0.55795 0.57704 0.69557 Eigenvalues --- 1.25537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.18341955D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.55437 -1.31265 -0.99585 0.52442 0.22971 Iteration 1 RMS(Cart)= 0.01547076 RMS(Int)= 0.00010201 Iteration 2 RMS(Cart)= 0.00026160 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81000 -0.00009 0.00017 -0.00018 -0.00002 2.80998 R2 2.74213 -0.00021 0.00003 0.00001 0.00004 2.74217 R3 2.58571 0.00019 -0.00012 0.00008 -0.00004 2.58567 R4 2.75378 -0.00017 0.00007 -0.00018 -0.00011 2.75367 R5 2.56670 -0.00001 -0.00025 0.00014 -0.00011 2.56659 R6 2.05351 -0.00005 0.00005 -0.00004 0.00001 2.05352 R7 2.56423 0.00009 -0.00013 0.00004 -0.00008 2.56415 R8 2.55897 -0.00001 -0.00013 0.00006 -0.00007 2.55890 R9 2.05390 -0.00004 0.00004 -0.00003 0.00001 2.05390 R10 2.72861 -0.00004 0.00015 -0.00011 0.00004 2.72864 R11 2.05247 -0.00002 0.00000 0.00000 -0.00001 2.05247 R12 2.05338 -0.00002 -0.00002 0.00001 -0.00001 2.05338 R13 2.78239 -0.00045 0.00112 -0.00064 0.00049 2.78288 R14 2.79223 0.00026 -0.00010 -0.00006 -0.00015 2.79208 R15 4.74761 0.00012 0.04421 0.00613 0.05034 4.79795 R16 2.04386 0.00008 0.00010 0.00013 0.00023 2.04409 R17 2.05219 0.00003 -0.00027 0.00007 -0.00020 2.05199 R18 2.04734 0.00014 -0.00011 0.00008 -0.00004 2.04731 R19 2.05152 0.00010 -0.00009 0.00007 -0.00002 2.05151 A1 2.04391 -0.00001 0.00002 0.00006 0.00007 2.04398 A2 2.15559 0.00003 0.00007 -0.00006 0.00001 2.15560 A3 2.08303 -0.00002 -0.00018 -0.00003 -0.00021 2.08282 A4 2.05149 0.00013 0.00008 0.00014 0.00022 2.05171 A5 2.15177 -0.00033 -0.00008 -0.00018 -0.00026 2.15151 A6 2.07914 0.00020 0.00009 0.00003 0.00012 2.07926 A7 2.05100 0.00004 -0.00037 0.00017 -0.00020 2.05080 A8 2.12927 -0.00007 0.00040 -0.00017 0.00022 2.12949 A9 2.10277 0.00003 0.00001 0.00001 0.00002 2.10279 A10 2.13027 -0.00008 0.00028 -0.00015 0.00013 2.13040 A11 2.04666 0.00000 -0.00015 0.00000 -0.00015 2.04651 A12 2.10612 0.00008 -0.00009 0.00015 0.00006 2.10618 A13 2.09784 -0.00003 -0.00004 0.00005 0.00000 2.09784 A14 2.10392 0.00005 -0.00007 0.00015 0.00008 2.10400 A15 2.08135 -0.00002 0.00012 -0.00020 -0.00007 2.08127 A16 2.11144 0.00005 -0.00012 0.00008 -0.00005 2.11140 A17 2.09419 -0.00001 0.00003 0.00009 0.00012 2.09431 A18 2.07755 -0.00005 0.00009 -0.00017 -0.00008 2.07748 A19 2.05653 -0.00003 -0.00089 0.00046 -0.00044 2.05609 A20 1.99797 -0.00031 -0.00630 0.00150 -0.00480 1.99317 A21 2.15591 -0.00013 -0.00180 0.00098 -0.00083 2.15508 A22 2.09824 0.00007 0.00128 -0.00025 0.00103 2.09927 A23 2.02875 0.00006 0.00059 -0.00069 -0.00010 2.02866 A24 1.77547 -0.00073 -0.02376 -0.00881 -0.03256 1.74291 A25 2.14121 0.00020 0.00032 0.00053 0.00085 2.14206 A26 2.09684 -0.00008 0.00014 0.00000 0.00014 2.09698 A27 2.03219 -0.00013 -0.00033 -0.00039 -0.00072 2.03147 D1 0.07164 0.00006 -0.01092 -0.00017 -0.01109 0.06055 D2 -3.02702 0.00006 -0.01313 -0.00008 -0.01321 -3.04023 D3 -3.10922 0.00003 -0.01370 -0.00119 -0.01490 -3.12412 D4 0.07530 0.00002 -0.01592 -0.00110 -0.01701 0.05829 D5 3.10024 -0.00001 0.00518 -0.00016 0.00501 3.10525 D6 -0.05949 -0.00003 0.00770 0.00028 0.00798 -0.05151 D7 -0.00379 0.00002 0.00784 0.00081 0.00865 0.00486 D8 3.11967 0.00000 0.01036 0.00125 0.01161 3.13128 D9 0.16413 0.00011 -0.00069 0.00029 -0.00040 0.16373 D10 3.12735 0.00008 0.00017 0.00117 0.00135 3.12870 D11 -3.01757 0.00008 -0.00353 -0.00075 -0.00428 -3.02184 D12 -0.05435 0.00005 -0.00266 0.00013 -0.00253 -0.05688 D13 -0.04254 -0.00004 0.00798 -0.00003 0.00795 -0.03459 D14 3.11678 -0.00003 0.00547 -0.00051 0.00495 3.12173 D15 3.05797 -0.00005 0.01009 -0.00012 0.00997 3.06794 D16 -0.06590 -0.00004 0.00758 -0.00061 0.00697 -0.05893 D17 -0.01800 0.00007 -0.00526 -0.00218 -0.00744 -0.02544 D18 3.09708 0.00015 -0.00158 -0.00031 -0.00189 3.09519 D19 -3.11602 0.00006 -0.00751 -0.00208 -0.00959 -3.12561 D20 -0.00093 0.00015 -0.00383 -0.00021 -0.00404 -0.00497 D21 0.01418 -0.00001 -0.00087 -0.00017 -0.00104 0.01314 D22 -3.12579 0.00000 -0.00115 -0.00076 -0.00191 -3.12770 D23 3.13711 -0.00003 0.00172 0.00029 0.00201 3.13912 D24 -0.00286 -0.00002 0.00145 -0.00031 0.00114 -0.00172 D25 -0.00348 -0.00001 -0.00114 0.00015 -0.00099 -0.00447 D26 -3.13090 0.00001 -0.00167 -0.00033 -0.00201 -3.13291 D27 3.11979 -0.00002 0.00146 0.00065 0.00211 3.12190 D28 -0.00762 0.00000 0.00092 0.00017 0.00109 -0.00653 D29 0.01930 0.00003 -0.00268 -0.00005 -0.00273 0.01657 D30 -3.12391 0.00002 -0.00241 0.00054 -0.00187 -3.12578 D31 -3.13629 0.00001 -0.00215 0.00042 -0.00173 -3.13802 D32 0.00369 0.00000 -0.00188 0.00101 -0.00087 0.00283 D33 1.94407 -0.00019 0.00560 0.00254 0.00813 1.95221 D34 -1.55332 0.00013 -0.01308 -0.00463 -0.01771 -1.57103 D35 1.30597 0.00007 0.00833 0.00072 0.00906 1.31503 D36 -1.81009 -0.00002 0.00477 -0.00108 0.00370 -1.80639 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.056281 0.001800 NO RMS Displacement 0.015589 0.001200 NO Predicted change in Energy=-6.427724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657666 -0.251750 0.970823 2 6 0 -1.029544 1.091702 0.453191 3 1 0 -1.196110 -2.360875 0.903290 4 6 0 -1.482536 -1.371526 0.556854 5 6 0 -2.232978 1.190374 -0.362518 6 6 0 -2.975738 0.104222 -0.682211 7 6 0 -2.583675 -1.205821 -0.218504 8 1 0 -2.510731 2.177571 -0.722522 9 1 0 -3.864208 0.205000 -1.298748 10 1 0 -3.185293 -2.066221 -0.498631 11 16 0 2.272574 -0.356434 -0.310074 12 8 0 1.718799 -1.148202 -1.421421 13 8 0 2.208884 1.116026 -0.414115 14 6 0 -0.281849 2.205402 0.665996 15 1 0 0.630517 2.209489 1.247045 16 1 0 -0.576806 3.154644 0.228912 17 6 0 0.434155 -0.480244 1.763226 18 1 0 1.024053 0.320500 2.192829 19 1 0 0.648116 -1.482686 2.120829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486977 0.000000 3 H 2.177818 3.485774 0.000000 4 C 1.451096 2.506679 1.086678 0.000000 5 C 2.517762 1.457178 3.910081 2.823427 0.000000 6 C 2.869267 2.460066 3.428935 2.437779 1.354113 7 C 2.456473 2.853964 2.125537 1.356888 2.426001 8 H 3.493260 2.180671 4.996897 3.910253 1.086880 9 H 3.954931 3.448311 4.307137 3.406032 2.123300 10 H 3.441003 3.940266 2.451337 2.120385 3.395710 11 S 3.199681 3.685601 4.185905 3.985326 4.763965 12 O 3.489132 4.010578 3.920656 3.769879 4.712404 13 O 3.464963 3.352645 5.041664 4.556015 4.442784 14 C 2.504346 1.358183 4.662945 3.774648 2.427967 15 H 2.791668 2.153011 4.933858 4.214857 3.439315 16 H 3.487189 2.123912 5.590999 4.627538 2.636484 17 C 1.368279 2.515875 2.633254 2.433808 3.797808 18 H 2.156142 2.799707 3.712385 3.438365 4.230216 19 H 2.131381 3.496146 2.377980 2.645384 4.648975 6 7 8 9 10 6 C 0.000000 7 C 1.443936 0.000000 8 H 2.125236 3.421505 0.000000 9 H 1.086118 2.190231 2.460685 0.000000 10 H 2.188250 1.086602 4.302898 2.501911 0.000000 11 S 5.281616 4.930821 5.428748 6.241216 5.722520 12 O 4.914639 4.467842 5.425694 5.745970 5.073896 13 O 5.289228 5.328964 4.847346 6.204433 6.263464 14 C 3.672826 4.209178 2.626151 4.549189 5.294629 15 H 4.599919 4.913574 3.707783 5.540901 5.990783 16 H 3.986238 4.820930 2.366424 4.673452 5.881408 17 C 4.236642 3.682528 4.681376 5.321764 4.553210 18 H 4.930615 4.599987 4.943954 6.008290 5.537056 19 H 4.848467 3.999201 5.608961 5.907865 4.679435 11 12 13 14 15 11 S 0.000000 12 O 1.472636 0.000000 13 O 1.477504 2.526178 0.000000 14 C 3.747105 4.427930 2.925258 0.000000 15 H 3.421247 4.424834 2.538968 1.081687 0.000000 16 H 4.553806 5.148582 3.511342 1.085865 1.840528 17 C 2.773749 3.498350 3.230875 2.988188 2.745845 18 H 2.877771 3.962645 2.972010 2.754897 2.148873 19 H 3.133145 3.715612 3.951612 4.072268 3.794201 16 17 18 19 16 H 0.000000 17 C 4.072908 0.000000 18 H 3.801591 1.083388 0.000000 19 H 5.156027 1.085610 1.843364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631037 -0.178594 0.933993 2 6 0 -1.005093 1.065872 0.211161 3 1 0 -1.116324 -2.291421 1.142201 4 6 0 -1.406219 -1.370421 0.643614 5 6 0 -2.164418 1.011062 -0.669935 6 6 0 -2.863526 -0.131618 -0.867806 7 6 0 -2.467162 -1.350061 -0.202040 8 1 0 -2.444869 1.928273 -1.181187 9 1 0 -3.719297 -0.146478 -1.536452 10 1 0 -3.032718 -2.259456 -0.386021 11 16 0 2.366054 -0.374385 -0.169217 12 8 0 1.891805 -1.332311 -1.182194 13 8 0 2.274227 1.065794 -0.486187 14 6 0 -0.295890 2.220798 0.299687 15 1 0 0.583249 2.335109 0.919440 16 1 0 -0.588456 3.088998 -0.283182 17 6 0 0.421124 -0.258947 1.805019 18 1 0 0.968239 0.612267 2.144697 19 1 0 0.638376 -1.193530 2.312864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5457637 0.6860060 0.6045114 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.4759005611 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.73D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001964 -0.000105 0.000842 Ang= 0.25 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) = -858.201346121 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404766 0.000006312 0.000066184 2 6 -0.000394174 -0.000085269 -0.000239255 3 1 -0.000041924 0.000047964 -0.000006439 4 6 0.000314830 -0.000012107 0.000123529 5 6 0.000125269 0.000067610 0.000035704 6 6 -0.000021946 -0.000087647 0.000016976 7 6 -0.000064478 0.000144235 -0.000082389 8 1 0.000023487 -0.000026904 0.000044703 9 1 0.000013459 -0.000026182 0.000020081 10 1 0.000021632 0.000022307 -0.000017557 11 16 -0.000166164 -0.000755917 -0.000569944 12 8 0.000149269 0.000309294 0.000560988 13 8 0.000068216 0.000446983 -0.000029923 14 6 0.000379369 -0.000329894 -0.000345462 15 1 -0.000032480 0.000142237 0.000264512 16 1 -0.000140148 0.000088064 0.000115216 17 6 -0.000011728 0.000135101 -0.000092247 18 1 0.000130662 0.000030628 0.000160299 19 1 0.000051614 -0.000116813 -0.000024977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755917 RMS 0.000218758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000645437 RMS 0.000124293 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.48D-05 DEPred=-6.43D-06 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 6.8109D-01 2.2588D-01 Trust test= 2.30D+00 RLast= 7.53D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00201 0.00480 0.00983 0.01464 0.01616 Eigenvalues --- 0.01696 0.01881 0.01993 0.02010 0.02062 Eigenvalues --- 0.02220 0.02420 0.02455 0.02974 0.03573 Eigenvalues --- 0.04111 0.07724 0.11874 0.14356 0.15983 Eigenvalues --- 0.15998 0.16000 0.16004 0.16017 0.16518 Eigenvalues --- 0.21784 0.22558 0.22765 0.24466 0.25625 Eigenvalues --- 0.28256 0.30885 0.33086 0.34380 0.34795 Eigenvalues --- 0.34813 0.34891 0.34978 0.35321 0.35884 Eigenvalues --- 0.35982 0.36120 0.36325 0.39067 0.40731 Eigenvalues --- 0.52190 0.53178 0.56285 0.57375 0.71450 Eigenvalues --- 1.26330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.13897591D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60703 -0.23506 -1.36323 0.80542 0.18584 Iteration 1 RMS(Cart)= 0.00890697 RMS(Int)= 0.00003266 Iteration 2 RMS(Cart)= 0.00006572 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80998 -0.00011 -0.00013 -0.00012 -0.00025 2.80973 R2 2.74217 -0.00022 -0.00045 -0.00003 -0.00048 2.74169 R3 2.58567 0.00015 0.00015 -0.00001 0.00014 2.58581 R4 2.75367 -0.00018 -0.00041 -0.00012 -0.00052 2.75314 R5 2.56659 0.00006 -0.00009 0.00009 0.00000 2.56660 R6 2.05352 -0.00006 -0.00008 -0.00004 -0.00012 2.05340 R7 2.56415 0.00010 0.00012 0.00006 0.00018 2.56433 R8 2.55890 0.00001 -0.00002 0.00007 0.00004 2.55895 R9 2.05390 -0.00005 -0.00005 -0.00003 -0.00008 2.05383 R10 2.72864 -0.00008 -0.00005 -0.00013 -0.00019 2.72845 R11 2.05247 -0.00002 -0.00004 0.00000 -0.00004 2.05242 R12 2.05338 -0.00003 -0.00004 0.00000 -0.00003 2.05335 R13 2.78288 -0.00065 0.00001 -0.00036 -0.00035 2.78253 R14 2.79208 0.00044 0.00021 0.00018 0.00038 2.79246 R15 4.79795 0.00006 0.02556 0.00479 0.03035 4.82830 R16 2.04409 0.00014 0.00018 0.00017 0.00035 2.04444 R17 2.05199 0.00007 -0.00005 0.00009 0.00004 2.05202 R18 2.04731 0.00016 0.00018 0.00010 0.00028 2.04758 R19 2.05151 0.00011 0.00016 0.00004 0.00020 2.05171 A1 2.04398 0.00002 -0.00007 0.00006 0.00001 2.04399 A2 2.15560 0.00003 0.00013 -0.00008 0.00003 2.15563 A3 2.08282 -0.00004 -0.00018 -0.00002 -0.00022 2.08260 A4 2.05171 0.00011 0.00046 0.00005 0.00054 2.05224 A5 2.15151 -0.00022 -0.00123 0.00009 -0.00115 2.15036 A6 2.07926 0.00011 0.00077 -0.00014 0.00062 2.07988 A7 2.05080 0.00006 0.00019 0.00015 0.00034 2.05114 A8 2.12949 -0.00008 -0.00022 -0.00010 -0.00030 2.12919 A9 2.10279 0.00002 0.00004 -0.00005 -0.00002 2.10277 A10 2.13040 -0.00007 -0.00033 -0.00005 -0.00036 2.13004 A11 2.04651 0.00001 -0.00004 0.00006 0.00001 2.04652 A12 2.10618 0.00007 0.00038 0.00000 0.00037 2.10655 A13 2.09784 -0.00003 -0.00006 0.00001 -0.00004 2.09780 A14 2.10400 0.00004 0.00024 0.00000 0.00024 2.10424 A15 2.08127 -0.00001 -0.00018 -0.00001 -0.00020 2.08108 A16 2.11140 0.00005 0.00024 0.00004 0.00029 2.11168 A17 2.09431 -0.00002 0.00001 -0.00004 -0.00003 2.09428 A18 2.07748 -0.00004 -0.00024 -0.00001 -0.00025 2.07722 A19 2.05609 0.00012 -0.00042 0.00067 0.00025 2.05634 A20 1.99317 -0.00017 -0.00654 0.00046 -0.00608 1.98709 A21 2.15508 0.00013 -0.00117 0.00117 -0.00002 2.15506 A22 2.09927 -0.00009 0.00093 -0.00064 0.00028 2.09955 A23 2.02866 -0.00004 0.00036 -0.00049 -0.00015 2.02851 A24 1.74291 -0.00025 -0.01339 -0.00308 -0.01647 1.72644 A25 2.14206 0.00018 0.00136 0.00016 0.00152 2.14358 A26 2.09698 -0.00010 -0.00033 -0.00013 -0.00046 2.09651 A27 2.03147 -0.00008 -0.00096 0.00011 -0.00085 2.03062 D1 0.06055 0.00006 -0.00207 -0.00048 -0.00255 0.05800 D2 -3.04023 0.00006 -0.00201 -0.00066 -0.00267 -3.04289 D3 -3.12412 -0.00001 -0.00567 -0.00148 -0.00717 -3.13128 D4 0.05829 -0.00001 -0.00562 -0.00166 -0.00728 0.05101 D5 3.10525 -0.00002 0.00080 0.00038 0.00118 3.10643 D6 -0.05151 -0.00004 0.00180 0.00040 0.00219 -0.04932 D7 0.00486 0.00004 0.00425 0.00134 0.00558 0.01044 D8 3.13128 0.00003 0.00525 0.00136 0.00660 3.13788 D9 0.16373 0.00007 0.00266 -0.00079 0.00187 0.16560 D10 3.12870 0.00010 0.00306 0.00017 0.00324 3.13193 D11 -3.02184 0.00001 -0.00102 -0.00181 -0.00283 -3.02468 D12 -0.05688 0.00003 -0.00062 -0.00085 -0.00146 -0.05834 D13 -0.03459 -0.00003 0.00138 0.00048 0.00186 -0.03273 D14 3.12173 -0.00002 0.00048 0.00021 0.00069 3.12242 D15 3.06794 -0.00004 0.00128 0.00065 0.00193 3.06987 D16 -0.05893 -0.00003 0.00038 0.00038 0.00075 -0.05817 D17 -0.02544 -0.00004 -0.00392 -0.00248 -0.00640 -0.03184 D18 3.09519 0.00012 0.00166 0.00050 0.00216 3.09736 D19 -3.12561 -0.00003 -0.00385 -0.00266 -0.00651 -3.13212 D20 -0.00497 0.00012 0.00172 0.00033 0.00205 -0.00292 D21 0.01314 0.00000 -0.00066 -0.00026 -0.00093 0.01221 D22 -3.12770 0.00000 -0.00099 -0.00013 -0.00112 -3.12882 D23 3.13912 -0.00002 0.00037 -0.00024 0.00012 3.13924 D24 -0.00172 -0.00001 0.00004 -0.00011 -0.00007 -0.00179 D25 -0.00447 -0.00001 -0.00024 -0.00034 -0.00058 -0.00506 D26 -3.13291 0.00001 -0.00041 -0.00028 -0.00069 -3.13359 D27 3.12190 -0.00002 0.00068 -0.00006 0.00063 3.12253 D28 -0.00653 0.00000 0.00052 0.00000 0.00052 -0.00601 D29 0.01657 0.00003 -0.00017 0.00022 0.00006 0.01662 D30 -3.12578 0.00002 0.00016 0.00009 0.00025 -3.12553 D31 -3.13802 0.00001 0.00000 0.00016 0.00017 -3.13785 D32 0.00283 0.00001 0.00033 0.00003 0.00036 0.00319 D33 1.95221 -0.00029 -0.00357 -0.00018 -0.00375 1.94846 D34 -1.57103 -0.00003 -0.00589 0.00017 -0.00571 -1.57675 D35 1.31503 0.00006 0.00658 0.00082 0.00740 1.32242 D36 -1.80639 -0.00010 0.00120 -0.00205 -0.00085 -1.80724 Item Value Threshold Converged? Maximum Force 0.000645 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.047819 0.001800 NO RMS Displacement 0.008919 0.001200 NO Predicted change in Energy=-2.501242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657447 -0.250834 0.974936 2 6 0 -1.028214 1.091793 0.454751 3 1 0 -1.196417 -2.359835 0.909801 4 6 0 -1.481181 -1.371016 0.560695 5 6 0 -2.227688 1.189518 -0.366390 6 6 0 -2.969296 0.102844 -0.687080 7 6 0 -2.579193 -1.206279 -0.219456 8 1 0 -2.503908 2.176295 -0.728597 9 1 0 -3.855373 0.202347 -1.307217 10 1 0 -3.179778 -2.067006 -0.500727 11 16 0 2.261543 -0.356275 -0.318869 12 8 0 1.693494 -1.148221 -1.422612 13 8 0 2.202015 1.116419 -0.424900 14 6 0 -0.281577 2.205520 0.671106 15 1 0 0.625037 2.210785 1.261418 16 1 0 -0.575301 3.155298 0.234308 17 6 0 0.435606 -0.479116 1.765824 18 1 0 1.027664 0.320746 2.194468 19 1 0 0.649978 -1.481811 2.122793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486845 0.000000 3 H 2.177755 3.485556 0.000000 4 C 1.450842 2.506358 1.086614 0.000000 5 C 2.517822 1.456902 3.910255 2.823667 0.000000 6 C 2.869151 2.459593 3.428982 2.437969 1.354136 7 C 2.456126 2.853284 2.125555 1.356983 2.425900 8 H 3.493193 2.180397 4.997035 3.910455 1.086839 9 H 3.954784 3.447966 4.306970 3.406076 2.123445 10 H 3.440671 3.939566 2.451338 2.120436 3.395508 11 S 3.194613 3.676668 4.181072 3.976344 4.748150 12 O 3.475696 3.993726 3.906372 3.749894 4.685755 13 O 3.464887 3.347950 5.041340 4.552435 4.430693 14 C 2.503450 1.358184 4.662228 3.773970 2.428170 15 H 2.790413 2.153159 4.932737 4.213842 3.439591 16 H 3.486691 2.124095 5.590955 4.627599 2.637331 17 C 1.368350 2.515837 2.633131 2.433494 3.797870 18 H 2.157211 2.801386 3.712468 3.438833 4.232030 19 H 2.131254 3.496016 2.377278 2.644667 4.648978 6 7 8 9 10 6 C 0.000000 7 C 1.443834 0.000000 8 H 2.125443 3.421506 0.000000 9 H 1.086095 2.189997 2.461245 0.000000 10 H 2.187986 1.086584 4.302828 2.501363 0.000000 11 S 5.263843 4.915803 5.412145 6.221378 5.706806 12 O 4.883419 4.439236 5.399282 5.712029 5.044087 13 O 5.276223 5.319501 4.833351 6.189180 6.253290 14 C 3.672839 4.208624 2.626553 4.549558 5.294076 15 H 4.599922 4.912882 3.708321 5.541279 5.990098 16 H 3.987185 4.821291 2.367522 4.674943 5.881840 17 C 4.236599 3.682271 4.681249 5.321698 4.552983 18 H 4.932189 4.600897 4.945642 6.009980 5.537870 19 H 4.848264 3.998699 5.608847 5.907583 4.678925 11 12 13 14 15 11 S 0.000000 12 O 1.472449 0.000000 13 O 1.477706 2.526384 0.000000 14 C 3.743034 4.419518 2.924996 0.000000 15 H 3.430052 4.430411 2.555028 1.081871 0.000000 16 H 4.548058 5.139367 3.507858 1.085885 1.840617 17 C 2.774001 3.492293 3.234997 2.986642 2.743334 18 H 2.880569 3.960362 2.978806 2.754472 2.145912 19 H 3.134595 3.710810 3.956054 4.070823 3.791814 16 17 18 19 16 H 0.000000 17 C 4.071418 0.000000 18 H 3.800844 1.083535 0.000000 19 H 5.154655 1.085716 1.843094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628999 -0.174027 0.939904 2 6 0 -0.999734 1.068118 0.211660 3 1 0 -1.117471 -2.285406 1.154590 4 6 0 -1.404064 -1.366038 0.651245 5 6 0 -2.154020 1.011059 -0.675432 6 6 0 -2.852984 -0.131906 -0.872317 7 6 0 -2.460783 -1.347912 -0.199884 8 1 0 -2.431317 1.926772 -1.190986 9 1 0 -3.705528 -0.148992 -1.544982 10 1 0 -3.026067 -2.257541 -0.383443 11 16 0 2.358406 -0.378468 -0.173274 12 8 0 1.869389 -1.337582 -1.177799 13 8 0 2.272725 1.061184 -0.495261 14 6 0 -0.290593 2.222960 0.301782 15 1 0 0.581810 2.339986 0.930797 16 1 0 -0.580450 3.090815 -0.282989 17 6 0 0.423563 -0.253608 1.810629 18 1 0 0.973547 0.616796 2.148211 19 1 0 0.639756 -1.187648 2.320149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5414985 0.6896059 0.6078826 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 668.9672714938 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.72D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001199 -0.000424 0.000874 Ang= 0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.201353273 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165371 -0.000009935 -0.000013711 2 6 -0.000162550 -0.000038331 -0.000102065 3 1 -0.000017053 0.000017804 -0.000010658 4 6 0.000138996 -0.000006647 0.000058045 5 6 0.000063444 0.000055899 0.000026598 6 6 -0.000007202 -0.000066163 -0.000004606 7 6 -0.000052952 0.000076892 -0.000029551 8 1 0.000003845 -0.000016302 0.000018488 9 1 0.000005940 -0.000002197 0.000010714 10 1 0.000017922 0.000003991 -0.000009632 11 16 -0.000066274 -0.000513008 -0.000341451 12 8 0.000098222 0.000198363 0.000311215 13 8 -0.000022258 0.000271880 0.000043880 14 6 0.000162925 -0.000123276 -0.000054016 15 1 -0.000025699 0.000101975 0.000037461 16 1 -0.000060658 0.000042975 0.000014802 17 6 0.000043449 0.000043742 0.000011635 18 1 0.000036493 0.000020947 0.000050506 19 1 0.000008781 -0.000058606 -0.000017655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513008 RMS 0.000118010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000377603 RMS 0.000065355 Search for a local minimum. Step number 19 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -7.15D-06 DEPred=-2.50D-06 R= 2.86D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 6.8109D-01 1.2246D-01 Trust test= 2.86D+00 RLast= 4.08D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00243 0.00492 0.00925 0.01395 0.01613 Eigenvalues --- 0.01695 0.01873 0.01991 0.02005 0.02061 Eigenvalues --- 0.02227 0.02303 0.02416 0.02905 0.03134 Eigenvalues --- 0.04124 0.06032 0.11856 0.14162 0.15924 Eigenvalues --- 0.15999 0.15999 0.16002 0.16009 0.16145 Eigenvalues --- 0.21410 0.22091 0.22560 0.24420 0.25494 Eigenvalues --- 0.26564 0.30990 0.32940 0.34299 0.34793 Eigenvalues --- 0.34796 0.34870 0.34960 0.34986 0.35871 Eigenvalues --- 0.35967 0.36068 0.36375 0.37031 0.39835 Eigenvalues --- 0.51909 0.53136 0.56189 0.57268 0.70344 Eigenvalues --- 1.17034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.66994754D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28087 -0.12726 -0.67215 0.61123 -0.09269 Iteration 1 RMS(Cart)= 0.00339011 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80973 -0.00002 -0.00010 0.00008 -0.00002 2.80971 R2 2.74169 -0.00009 -0.00020 -0.00006 -0.00025 2.74144 R3 2.58581 0.00010 0.00010 0.00002 0.00012 2.58592 R4 2.75314 -0.00008 -0.00022 -0.00005 -0.00027 2.75288 R5 2.56660 0.00003 0.00004 0.00003 0.00007 2.56666 R6 2.05340 -0.00002 -0.00006 -0.00001 -0.00007 2.05333 R7 2.56433 0.00005 0.00010 0.00002 0.00012 2.56445 R8 2.55895 0.00002 0.00003 0.00002 0.00006 2.55900 R9 2.05383 -0.00002 -0.00004 -0.00002 -0.00005 2.05377 R10 2.72845 -0.00004 -0.00009 -0.00004 -0.00013 2.72832 R11 2.05242 -0.00001 -0.00002 -0.00001 -0.00003 2.05240 R12 2.05335 -0.00001 -0.00001 -0.00001 -0.00002 2.05333 R13 2.78253 -0.00038 -0.00040 -0.00007 -0.00047 2.78206 R14 2.79246 0.00031 0.00013 0.00021 0.00034 2.79280 R15 4.82830 0.00002 0.00271 0.00394 0.00664 4.83494 R16 2.04444 0.00001 0.00012 -0.00005 0.00007 2.04451 R17 2.05202 0.00005 0.00006 0.00007 0.00013 2.05216 R18 2.04758 0.00006 0.00015 -0.00001 0.00014 2.04772 R19 2.05171 0.00005 0.00011 0.00002 0.00014 2.05184 A1 2.04399 0.00000 -0.00003 0.00000 -0.00002 2.04397 A2 2.15563 0.00002 0.00005 0.00008 0.00012 2.15575 A3 2.08260 -0.00002 -0.00006 -0.00009 -0.00016 2.08245 A4 2.05224 0.00005 0.00020 -0.00002 0.00020 2.05244 A5 2.15036 -0.00007 -0.00051 0.00021 -0.00031 2.15005 A6 2.07988 0.00002 0.00030 -0.00020 0.00009 2.07997 A7 2.05114 0.00003 0.00021 0.00004 0.00025 2.05139 A8 2.12919 -0.00003 -0.00021 -0.00001 -0.00021 2.12898 A9 2.10277 0.00000 0.00000 -0.00003 -0.00004 2.10273 A10 2.13004 -0.00003 -0.00022 0.00000 -0.00021 2.12983 A11 2.04652 0.00001 0.00001 0.00005 0.00006 2.04657 A12 2.10655 0.00002 0.00021 -0.00005 0.00015 2.10670 A13 2.09780 -0.00001 -0.00001 0.00000 -0.00001 2.09779 A14 2.10424 0.00001 0.00015 -0.00007 0.00008 2.10432 A15 2.08108 0.00000 -0.00014 0.00007 -0.00007 2.08101 A16 2.11168 0.00002 0.00015 0.00001 0.00016 2.11185 A17 2.09428 -0.00002 0.00001 -0.00007 -0.00007 2.09421 A18 2.07722 -0.00001 -0.00015 0.00006 -0.00009 2.07713 A19 2.05634 0.00001 0.00020 -0.00015 0.00004 2.05639 A20 1.98709 0.00008 -0.00154 0.00100 -0.00054 1.98655 A21 2.15506 0.00005 0.00024 0.00031 0.00054 2.15561 A22 2.09955 -0.00005 -0.00005 -0.00024 -0.00030 2.09925 A23 2.02851 0.00000 -0.00016 -0.00006 -0.00023 2.02829 A24 1.72644 -0.00009 -0.00117 -0.00076 -0.00193 1.72451 A25 2.14358 0.00006 0.00065 -0.00007 0.00059 2.14417 A26 2.09651 -0.00005 -0.00021 -0.00009 -0.00031 2.09621 A27 2.03062 -0.00001 -0.00038 0.00021 -0.00017 2.03045 D1 0.05800 0.00002 0.00178 0.00012 0.00190 0.05990 D2 -3.04289 0.00004 0.00205 0.00044 0.00249 -3.04040 D3 -3.13128 0.00000 0.00064 -0.00006 0.00058 -3.13071 D4 0.05101 0.00001 0.00091 0.00025 0.00116 0.05217 D5 3.10643 -0.00001 -0.00078 -0.00032 -0.00110 3.10533 D6 -0.04932 -0.00002 -0.00101 -0.00013 -0.00114 -0.05046 D7 0.01044 0.00001 0.00031 -0.00015 0.00016 0.01060 D8 3.13788 0.00001 0.00008 0.00004 0.00012 3.13800 D9 0.16560 0.00003 0.00103 -0.00032 0.00072 0.16632 D10 3.13193 0.00004 0.00141 0.00005 0.00146 3.13340 D11 -3.02468 0.00000 -0.00013 -0.00051 -0.00064 -3.02531 D12 -0.05834 0.00001 0.00025 -0.00014 0.00011 -0.05823 D13 -0.03273 -0.00001 -0.00136 -0.00007 -0.00144 -0.03416 D14 3.12242 -0.00001 -0.00123 -0.00004 -0.00127 3.12115 D15 3.06987 -0.00003 -0.00164 -0.00037 -0.00201 3.06786 D16 -0.05817 -0.00002 -0.00150 -0.00033 -0.00184 -0.06001 D17 -0.03184 -0.00002 -0.00087 -0.00025 -0.00112 -0.03296 D18 3.09736 0.00001 0.00159 -0.00046 0.00113 3.09848 D19 -3.13212 -0.00001 -0.00060 0.00007 -0.00052 -3.13265 D20 -0.00292 0.00002 0.00187 -0.00015 0.00172 -0.00120 D21 0.01221 0.00000 -0.00027 0.00009 -0.00018 0.01203 D22 -3.12882 0.00000 -0.00011 -0.00028 -0.00039 -3.12921 D23 3.13924 0.00000 -0.00050 0.00028 -0.00022 3.13902 D24 -0.00179 -0.00001 -0.00035 -0.00008 -0.00043 -0.00222 D25 -0.00506 0.00000 0.00009 0.00002 0.00012 -0.00494 D26 -3.13359 0.00000 0.00018 -0.00001 0.00017 -3.13343 D27 3.12253 -0.00001 -0.00005 -0.00001 -0.00006 3.12246 D28 -0.00601 0.00000 0.00004 -0.00004 -0.00001 -0.00602 D29 0.01662 0.00001 0.00077 -0.00003 0.00074 0.01737 D30 -3.12553 0.00001 0.00061 0.00034 0.00095 -3.12458 D31 -3.13785 0.00000 0.00068 0.00001 0.00069 -3.13716 D32 0.00319 0.00001 0.00053 0.00037 0.00090 0.00408 D33 1.94846 -0.00014 -0.00337 -0.00073 -0.00410 1.94436 D34 -1.57675 0.00001 0.00153 0.00004 0.00157 -1.57517 D35 1.32242 -0.00005 0.00084 -0.00117 -0.00033 1.32209 D36 -1.80724 -0.00007 -0.00153 -0.00096 -0.00249 -1.80973 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.020311 0.001800 NO RMS Displacement 0.003392 0.001200 NO Predicted change in Energy=-8.058848D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657107 -0.249900 0.976057 2 6 0 -1.028219 1.092482 0.455511 3 1 0 -1.193423 -2.359508 0.908378 4 6 0 -1.478879 -1.370675 0.559996 5 6 0 -2.227420 1.189904 -0.365813 6 6 0 -2.967705 0.102662 -0.687752 7 6 0 -2.576315 -1.206370 -0.221164 8 1 0 -2.504442 2.176723 -0.727205 9 1 0 -3.853636 0.201631 -1.308158 10 1 0 -3.175372 -2.067569 -0.504206 11 16 0 2.257677 -0.359382 -0.320753 12 8 0 1.682746 -1.150449 -1.421227 13 8 0 2.201251 1.113574 -0.427326 14 6 0 -0.281345 2.206181 0.671419 15 1 0 0.624996 2.212225 1.262208 16 1 0 -0.575918 3.156045 0.235205 17 6 0 0.435526 -0.477712 1.767769 18 1 0 1.026969 0.322033 2.197660 19 1 0 0.650582 -1.480725 2.123651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486836 0.000000 3 H 2.177765 3.485486 0.000000 4 C 1.450707 2.506223 1.086575 0.000000 5 C 2.517843 1.456759 3.910376 2.823827 0.000000 6 C 2.869046 2.459350 3.428992 2.438073 1.354165 7 C 2.455918 2.852931 2.125555 1.357046 2.425857 8 H 3.493172 2.180283 4.997129 3.910588 1.086810 9 H 3.954658 3.447771 4.306878 3.406115 2.123506 10 H 3.440459 3.939194 2.451274 2.120443 3.395423 11 S 3.192126 3.675269 4.173890 3.969923 4.745357 12 O 3.468843 3.987758 3.893742 3.737595 4.677665 13 O 3.463922 3.348032 5.036885 4.548588 4.429755 14 C 2.503266 1.358220 4.661926 3.773646 2.428142 15 H 2.790650 2.153532 4.932807 4.213853 3.439748 16 H 3.486534 2.124007 5.590689 4.627313 2.637118 17 C 1.368412 2.515964 2.633094 2.433319 3.797946 18 H 2.157668 2.802226 3.712553 3.438964 4.232687 19 H 2.131185 3.496063 2.376868 2.644188 4.648934 6 7 8 9 10 6 C 0.000000 7 C 1.443764 0.000000 8 H 2.125535 3.421485 0.000000 9 H 1.086081 2.189879 2.461466 0.000000 10 H 2.187856 1.086575 4.302777 2.501130 0.000000 11 S 5.258592 4.908645 5.410620 6.215936 5.698209 12 O 4.871854 4.425255 5.392985 5.700213 5.028255 13 O 5.273316 5.315052 4.833607 6.186207 6.247692 14 C 3.672692 4.208218 2.626629 4.549528 5.293621 15 H 4.600011 4.912797 3.708424 5.541427 5.989962 16 H 3.986935 4.820843 2.367385 4.674823 5.881330 17 C 4.236555 3.682117 4.681275 5.321630 4.552812 18 H 4.932661 4.601128 4.946269 6.010454 5.538045 19 H 4.847999 3.998286 5.608786 5.907251 4.678455 11 12 13 14 15 11 S 0.000000 12 O 1.472201 0.000000 13 O 1.477884 2.526358 0.000000 14 C 3.743415 4.416310 2.926485 0.000000 15 H 3.432867 4.430264 2.558542 1.081907 0.000000 16 H 4.549349 5.137239 3.510456 1.085954 1.840578 17 C 2.774196 3.489675 3.235493 2.986498 2.743583 18 H 2.884680 3.961640 2.982621 2.755198 2.146970 19 H 3.132935 3.706832 3.955053 4.070718 3.792178 16 17 18 19 16 H 0.000000 17 C 4.071359 0.000000 18 H 3.801592 1.083606 0.000000 19 H 5.154626 1.085788 1.843117 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627249 -0.170922 0.941637 2 6 0 -0.999437 1.069307 0.210889 3 1 0 -1.111263 -2.283165 1.158015 4 6 0 -1.399416 -1.364835 0.653748 5 6 0 -2.153624 1.009439 -0.675912 6 6 0 -2.850373 -0.135117 -0.871610 7 6 0 -2.455733 -1.349618 -0.198036 8 1 0 -2.432598 1.924135 -1.192304 9 1 0 -3.702910 -0.154638 -1.544196 10 1 0 -3.018743 -2.260687 -0.381387 11 16 0 2.356073 -0.379691 -0.174549 12 8 0 1.860447 -1.339870 -1.174443 13 8 0 2.272336 1.059580 -0.499552 14 6 0 -0.290886 2.224763 0.298291 15 1 0 0.581279 2.344428 0.927203 16 1 0 -0.582437 3.091474 -0.287463 17 6 0 0.425127 -0.247545 1.812949 18 1 0 0.973862 0.623937 2.150015 19 1 0 0.642913 -1.180942 2.323121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5402572 0.6910484 0.6089778 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.1544599272 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.73D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001067 -0.000322 -0.000051 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.201354403 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 6 -0.000035610 -0.000006021 -0.000007763 2 6 -0.000006059 -0.000014071 -0.000006454 3 1 -0.000004539 0.000003391 -0.000001060 4 6 0.000026026 0.000010663 0.000005884 5 6 0.000008018 0.000012685 0.000010134 6 6 -0.000007870 -0.000023621 0.000000021 7 6 -0.000016716 0.000018862 -0.000018225 8 1 -0.000000843 -0.000005552 -0.000000896 9 1 0.000002080 0.000005529 0.000001227 10 1 0.000005224 -0.000001743 0.000002081 11 16 -0.000010078 -0.000132201 -0.000091771 12 8 0.000015224 0.000036254 0.000075070 13 8 -0.000007649 0.000085074 0.000042598 14 6 0.000033944 -0.000015100 0.000008944 15 1 -0.000016383 0.000037084 -0.000012236 16 1 -0.000015572 0.000003342 -0.000006739 17 6 0.000043044 -0.000018644 0.000009398 18 1 0.000006463 0.000013850 -0.000011997 19 1 -0.000018704 -0.000009783 0.000001785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132201 RMS 0.000030630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094310 RMS 0.000019799 Search for a local minimum. Step number 20 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.13D-06 DEPred=-8.06D-07 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 6.8109D-01 3.1857D-02 Trust test= 1.40D+00 RLast= 1.06D-02 DXMaxT set to 4.05D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00206 0.00516 0.00886 0.01320 0.01592 Eigenvalues --- 0.01697 0.01860 0.01991 0.02008 0.02055 Eigenvalues --- 0.02082 0.02243 0.02410 0.03010 0.03201 Eigenvalues --- 0.04272 0.06071 0.11280 0.14084 0.15856 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16094 Eigenvalues --- 0.20711 0.21929 0.22593 0.24292 0.25392 Eigenvalues --- 0.25711 0.30626 0.32761 0.34307 0.34790 Eigenvalues --- 0.34799 0.34889 0.34976 0.35396 0.35838 Eigenvalues --- 0.35917 0.36052 0.36176 0.36993 0.39691 Eigenvalues --- 0.51709 0.53144 0.56260 0.57284 0.70076 Eigenvalues --- 1.08833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.14301846D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99633 0.07140 -0.07411 -0.08099 0.08737 Iteration 1 RMS(Cart)= 0.00106959 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80971 0.00001 -0.00002 -0.00004 -0.00007 2.80965 R2 2.74144 -0.00001 -0.00005 -0.00006 -0.00011 2.74132 R3 2.58592 0.00003 0.00002 0.00008 0.00010 2.58603 R4 2.75288 0.00000 -0.00005 0.00000 -0.00005 2.75283 R5 2.56666 0.00001 0.00001 0.00007 0.00008 2.56674 R6 2.05333 0.00000 -0.00001 0.00000 -0.00002 2.05331 R7 2.56445 0.00001 0.00003 0.00005 0.00007 2.56452 R8 2.55900 0.00000 0.00001 0.00003 0.00004 2.55904 R9 2.05377 0.00000 -0.00001 0.00000 -0.00001 2.05376 R10 2.72832 -0.00002 -0.00002 -0.00010 -0.00012 2.72820 R11 2.05240 0.00000 0.00000 0.00000 -0.00001 2.05239 R12 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R13 2.78206 -0.00008 -0.00010 0.00002 -0.00008 2.78198 R14 2.79280 0.00009 0.00004 0.00017 0.00021 2.79300 R15 4.83494 -0.00001 -0.00079 0.00030 -0.00049 4.83445 R16 2.04451 -0.00001 0.00002 -0.00003 -0.00001 2.04450 R17 2.05216 0.00001 0.00002 0.00001 0.00003 2.05219 R18 2.04772 0.00001 0.00003 -0.00001 0.00003 2.04774 R19 2.05184 0.00001 0.00003 -0.00001 0.00001 2.05186 A1 2.04397 -0.00001 -0.00001 0.00000 -0.00001 2.04396 A2 2.15575 0.00002 0.00001 0.00003 0.00004 2.15579 A3 2.08245 -0.00001 -0.00001 -0.00005 -0.00006 2.08239 A4 2.05244 0.00000 0.00004 -0.00003 0.00002 2.05246 A5 2.15005 0.00003 -0.00012 0.00023 0.00011 2.15016 A6 2.07997 -0.00003 0.00007 -0.00019 -0.00012 2.07985 A7 2.05139 0.00000 0.00005 0.00002 0.00007 2.05146 A8 2.12898 0.00001 -0.00005 0.00006 0.00000 2.12898 A9 2.10273 -0.00001 0.00000 -0.00007 -0.00007 2.10265 A10 2.12983 0.00001 -0.00006 0.00007 0.00001 2.12984 A11 2.04657 0.00000 0.00001 0.00001 0.00002 2.04659 A12 2.10670 -0.00001 0.00005 -0.00008 -0.00003 2.10667 A13 2.09779 -0.00001 0.00000 -0.00004 -0.00005 2.09774 A14 2.10432 0.00000 0.00003 -0.00004 -0.00001 2.10431 A15 2.08101 0.00001 -0.00003 0.00008 0.00005 2.08106 A16 2.11185 0.00000 0.00004 -0.00002 0.00002 2.11186 A17 2.09421 -0.00001 0.00000 -0.00005 -0.00006 2.09415 A18 2.07713 0.00001 -0.00003 0.00007 0.00004 2.07717 A19 2.05639 0.00002 0.00005 0.00030 0.00036 2.05674 A20 1.98655 0.00002 -0.00026 0.00036 0.00010 1.98664 A21 2.15561 0.00003 0.00006 0.00040 0.00046 2.15606 A22 2.09925 -0.00003 -0.00003 -0.00030 -0.00034 2.09891 A23 2.02829 0.00000 -0.00002 -0.00009 -0.00012 2.02817 A24 1.72451 0.00000 0.00071 -0.00067 0.00004 1.72455 A25 2.14417 0.00000 0.00012 -0.00010 0.00002 2.14420 A26 2.09621 -0.00002 -0.00006 -0.00015 -0.00021 2.09600 A27 2.03045 0.00002 -0.00006 0.00014 0.00008 2.03053 D1 0.05990 0.00000 0.00071 -0.00058 0.00013 0.06003 D2 -3.04040 0.00000 0.00085 -0.00076 0.00009 -3.04032 D3 -3.13071 -0.00001 0.00054 -0.00100 -0.00045 -3.13116 D4 0.05217 -0.00001 0.00068 -0.00118 -0.00050 0.05168 D5 3.10533 0.00000 -0.00032 0.00034 0.00003 3.10536 D6 -0.05046 0.00000 -0.00045 0.00036 -0.00009 -0.05056 D7 0.01060 0.00001 -0.00016 0.00074 0.00059 0.01119 D8 3.13800 0.00001 -0.00029 0.00076 0.00046 3.13846 D9 0.16632 -0.00001 0.00027 0.00014 0.00041 0.16673 D10 3.13340 -0.00001 0.00029 -0.00064 -0.00035 3.13305 D11 -3.02531 -0.00001 0.00010 -0.00029 -0.00019 -3.02550 D12 -0.05823 -0.00001 0.00012 -0.00106 -0.00094 -0.05918 D13 -0.03416 0.00000 -0.00053 0.00045 -0.00007 -0.03424 D14 3.12115 0.00000 -0.00041 0.00051 0.00011 3.12126 D15 3.06786 0.00000 -0.00066 0.00064 -0.00003 3.06783 D16 -0.06001 0.00000 -0.00054 0.00070 0.00015 -0.05986 D17 -0.03296 -0.00003 0.00000 -0.00029 -0.00029 -0.03325 D18 3.09848 -0.00002 0.00042 -0.00008 0.00033 3.09882 D19 -3.13265 -0.00003 0.00014 -0.00047 -0.00034 -3.13298 D20 -0.00120 -0.00002 0.00056 -0.00027 0.00029 -0.00092 D21 0.01203 0.00000 -0.00003 0.00002 -0.00001 0.01203 D22 -3.12921 0.00000 0.00003 -0.00002 0.00001 -3.12919 D23 3.13902 0.00000 -0.00017 0.00004 -0.00013 3.13889 D24 -0.00222 0.00000 -0.00011 0.00000 -0.00011 -0.00233 D25 -0.00494 0.00000 0.00004 -0.00007 -0.00003 -0.00497 D26 -3.13343 0.00000 0.00010 0.00000 0.00010 -3.13333 D27 3.12246 0.00000 -0.00008 -0.00013 -0.00021 3.12225 D28 -0.00602 0.00000 -0.00002 -0.00006 -0.00009 -0.00611 D29 0.01737 0.00000 0.00025 -0.00018 0.00007 0.01744 D30 -3.12458 0.00000 0.00019 -0.00014 0.00005 -3.12452 D31 -3.13716 0.00000 0.00020 -0.00025 -0.00006 -3.13721 D32 0.00408 0.00000 0.00014 -0.00021 -0.00007 0.00401 D33 1.94436 -0.00005 -0.00105 -0.00094 -0.00198 1.94237 D34 -1.57517 0.00001 0.00083 0.00225 0.00308 -1.57209 D35 1.32209 -0.00003 -0.00001 -0.00024 -0.00025 1.32184 D36 -1.80973 -0.00004 -0.00042 -0.00043 -0.00085 -1.81058 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.006873 0.001800 NO RMS Displacement 0.001069 0.001200 YES Predicted change in Energy=-1.604959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656901 -0.249918 0.976216 2 6 0 -1.027914 1.092370 0.455460 3 1 0 -1.193226 -2.359507 0.908628 4 6 0 -1.478539 -1.370694 0.560104 5 6 0 -2.227007 1.189736 -0.365982 6 6 0 -2.967282 0.102463 -0.687938 7 6 0 -2.575900 -1.206464 -0.221244 8 1 0 -2.503909 2.176490 -0.727621 9 1 0 -3.853090 0.201397 -1.308519 10 1 0 -3.174851 -2.067735 -0.504291 11 16 0 2.255736 -0.359782 -0.320770 12 8 0 1.679109 -1.149011 -1.421619 13 8 0 2.201966 1.113500 -0.425721 14 6 0 -0.281128 2.206200 0.671258 15 1 0 0.625052 2.212955 1.262279 16 1 0 -0.576186 3.155880 0.234933 17 6 0 0.435967 -0.477802 1.767676 18 1 0 1.027525 0.321901 2.197521 19 1 0 0.650545 -1.480810 2.123881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486800 0.000000 3 H 2.177746 3.485419 0.000000 4 C 1.450646 2.506132 1.086565 0.000000 5 C 2.517803 1.456733 3.910301 2.823763 0.000000 6 C 2.869048 2.459354 3.428935 2.438064 1.354187 7 C 2.455900 2.852863 2.125537 1.357085 2.425788 8 H 3.493130 2.180266 4.997047 3.910516 1.086804 9 H 3.954659 3.447764 4.306838 3.406130 2.123520 10 H 3.440411 3.939127 2.451185 2.120443 3.395387 11 S 3.190250 3.673368 4.172008 3.967706 4.743209 12 O 3.466255 3.984368 3.891742 3.734583 4.673527 13 O 3.463734 3.347992 5.036824 4.548536 4.430032 14 C 2.503341 1.358261 4.661968 3.773634 2.428067 15 H 2.791233 2.153825 4.933418 4.214342 3.439833 16 H 3.486471 2.123856 5.590537 4.627078 2.636671 17 C 1.368467 2.516008 2.633068 2.433273 3.797974 18 H 2.157743 2.802361 3.712537 3.438948 4.232808 19 H 2.131114 3.496014 2.376645 2.643960 4.648821 6 7 8 9 10 6 C 0.000000 7 C 1.443701 0.000000 8 H 2.125530 3.421400 0.000000 9 H 1.086078 2.189853 2.461447 0.000000 10 H 2.187823 1.086575 4.302730 2.501151 0.000000 11 S 5.256272 4.906270 5.408552 6.213560 5.695793 12 O 4.867589 4.421460 5.388714 5.695755 5.024586 13 O 5.273715 5.315265 4.833875 6.186677 6.247926 14 C 3.672675 4.208184 2.626500 4.549468 5.293587 15 H 4.600259 4.913182 3.708292 5.541581 5.990353 16 H 3.986525 4.820477 2.366819 4.674325 5.880958 17 C 4.236608 3.682132 4.681308 5.321682 4.552771 18 H 4.932799 4.601195 4.946412 6.010595 5.538060 19 H 4.847860 3.998103 5.608698 5.907108 4.678186 11 12 13 14 15 11 S 0.000000 12 O 1.472158 0.000000 13 O 1.477994 2.526688 0.000000 14 C 3.742200 4.413627 2.926279 0.000000 15 H 3.432805 4.429126 2.558281 1.081903 0.000000 16 H 4.548458 5.134453 3.510827 1.085971 1.840522 17 C 2.772561 3.488199 3.234499 2.986674 2.744331 18 H 2.883570 3.960595 2.981163 2.755473 2.147731 19 H 3.132037 3.706562 3.954468 4.070893 3.793008 16 17 18 19 16 H 0.000000 17 C 4.071535 0.000000 18 H 3.801984 1.083620 0.000000 19 H 5.154793 1.085796 1.843178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626478 -0.170564 0.941933 2 6 0 -0.998297 1.069574 0.210918 3 1 0 -1.111189 -2.282579 1.158797 4 6 0 -1.398991 -1.364253 0.654345 5 6 0 -2.152599 1.009917 -0.675704 6 6 0 -2.849779 -0.134454 -0.871094 7 6 0 -2.455418 -1.348882 -0.197362 8 1 0 -2.431243 1.924545 -1.192381 9 1 0 -3.702350 -0.153827 -1.543637 10 1 0 -3.018680 -2.259850 -0.380445 11 16 0 2.354381 -0.380989 -0.175157 12 8 0 1.856472 -1.339417 -1.175533 13 8 0 2.273622 1.058907 -0.498646 14 6 0 -0.289409 2.224906 0.297865 15 1 0 0.582758 2.345085 0.926670 16 1 0 -0.581271 3.091427 -0.288045 17 6 0 0.426328 -0.247536 1.812780 18 1 0 0.975564 0.623755 2.149565 19 1 0 0.643416 -1.180903 2.323320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5403258 0.6915669 0.6094185 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 669.2530374976 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.73D-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\endo_xyl_reactants_B3LYP_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000144 0.000219 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=151355679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -858.201354509 A.U. after 9 cycles NFock= 9 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 6 -0.000013244 -0.000002026 -0.000022056 2 6 0.000023127 -0.000002782 0.000017196 3 1 0.000004861 -0.000000857 -0.000002091 4 6 -0.000019282 0.000009895 0.000007625 5 6 -0.000003184 -0.000000781 -0.000010492 6 6 0.000001451 0.000005617 -0.000005967 7 6 -0.000000398 -0.000007064 0.000002706 8 1 -0.000003967 -0.000000223 0.000004184 9 1 -0.000000200 0.000004694 0.000002857 10 1 0.000004020 -0.000000568 -0.000000445 11 16 0.000100458 -0.000058697 0.000008725 12 8 -0.000028168 0.000052374 0.000005898 13 8 -0.000052211 -0.000013797 0.000001303 14 6 -0.000013753 0.000011638 0.000011308 15 1 -0.000015176 0.000000319 -0.000010633 16 1 0.000006223 0.000000788 -0.000013018 17 6 0.000007779 -0.000001366 0.000023929 18 1 -0.000001173 0.000005333 -0.000014821 19 1 0.000002838 -0.000002496 -0.000006208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100458 RMS 0.000020704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000135409 RMS 0.000024749 Search for a local minimum. Step number 21 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.06D-07 DEPred=-1.60D-07 R= 6.60D-01 Trust test= 6.60D-01 RLast= 4.24D-03 DXMaxT set to 4.05D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00199 0.00495 0.00922 0.01147 0.01518 Eigenvalues --- 0.01709 0.01880 0.01918 0.01995 0.02059 Eigenvalues --- 0.02098 0.02245 0.02434 0.02950 0.03226 Eigenvalues --- 0.04037 0.05361 0.12779 0.14642 0.15944 Eigenvalues --- 0.15999 0.16000 0.16007 0.16031 0.16263 Eigenvalues --- 0.20595 0.22006 0.22663 0.24490 0.25480 Eigenvalues --- 0.28788 0.32506 0.33756 0.34736 0.34791 Eigenvalues --- 0.34876 0.34919 0.34977 0.35352 0.35864 Eigenvalues --- 0.35996 0.36025 0.36712 0.38713 0.39751 Eigenvalues --- 0.51650 0.53142 0.56219 0.57337 0.70162 Eigenvalues --- 1.06317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.04616775D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.59723 0.59237 -0.17555 -0.06755 0.05351 Iteration 1 RMS(Cart)= 0.00036843 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80965 -0.00001 0.00002 -0.00002 0.00000 2.80964 R2 2.74132 0.00000 -0.00001 -0.00002 -0.00003 2.74130 R3 2.58603 0.00001 -0.00002 0.00004 0.00003 2.58605 R4 2.75283 0.00001 -0.00003 0.00001 -0.00002 2.75281 R5 2.56674 -0.00001 -0.00001 0.00001 0.00000 2.56674 R6 2.05331 0.00000 -0.00001 0.00000 -0.00001 2.05330 R7 2.56452 0.00000 0.00000 0.00001 0.00001 2.56453 R8 2.55904 0.00000 0.00000 0.00001 0.00000 2.55905 R9 2.05376 0.00000 -0.00001 0.00000 -0.00001 2.05375 R10 2.72820 0.00001 0.00002 -0.00003 -0.00001 2.72819 R11 2.05239 0.00000 0.00000 0.00000 -0.00001 2.05239 R12 2.05333 0.00000 0.00000 0.00000 -0.00001 2.05332 R13 2.78198 -0.00002 -0.00009 -0.00004 -0.00013 2.78185 R14 2.79300 0.00001 -0.00001 0.00008 0.00007 2.79308 R15 4.83445 0.00001 -0.00081 0.00013 -0.00068 4.83377 R16 2.04450 0.00001 0.00001 -0.00002 -0.00001 2.04449 R17 2.05219 0.00000 0.00002 0.00001 0.00003 2.05222 R18 2.04774 0.00000 0.00002 0.00000 0.00002 2.04777 R19 2.05186 0.00000 0.00002 0.00000 0.00002 2.05188 A1 2.04396 0.00000 0.00000 -0.00001 -0.00002 2.04394 A2 2.15579 -0.00002 0.00001 0.00001 0.00001 2.15580 A3 2.08239 0.00001 0.00000 0.00000 0.00000 2.08239 A4 2.05246 0.00000 0.00003 0.00000 0.00002 2.05248 A5 2.15016 0.00002 -0.00010 0.00010 -0.00001 2.15015 A6 2.07985 -0.00001 0.00007 -0.00008 -0.00002 2.07983 A7 2.05146 0.00000 0.00004 -0.00002 0.00001 2.05147 A8 2.12898 0.00000 -0.00006 0.00005 -0.00001 2.12898 A9 2.10265 0.00000 0.00002 -0.00002 0.00000 2.10265 A10 2.12984 0.00000 -0.00006 0.00004 -0.00002 2.12982 A11 2.04659 0.00000 0.00001 0.00000 0.00001 2.04660 A12 2.10667 0.00000 0.00004 -0.00003 0.00001 2.10668 A13 2.09774 0.00000 0.00002 -0.00002 -0.00001 2.09773 A14 2.10431 0.00000 0.00002 -0.00001 0.00000 2.10431 A15 2.08106 0.00001 -0.00003 0.00004 0.00001 2.08107 A16 2.11186 0.00000 0.00003 -0.00002 0.00001 2.11188 A17 2.09415 0.00000 0.00000 -0.00001 -0.00001 2.09414 A18 2.07717 0.00000 -0.00003 0.00003 0.00000 2.07717 A19 2.05674 -0.00014 -0.00011 -0.00018 -0.00028 2.05646 A20 1.98664 0.00012 0.00003 0.00065 0.00068 1.98732 A21 2.15606 0.00003 -0.00004 0.00010 0.00006 2.15613 A22 2.09891 -0.00001 0.00003 -0.00006 -0.00003 2.09888 A23 2.02817 -0.00001 0.00001 -0.00004 -0.00003 2.02814 A24 1.72455 0.00006 0.00113 -0.00092 0.00020 1.72476 A25 2.14420 -0.00001 0.00008 -0.00004 0.00004 2.14423 A26 2.09600 0.00001 0.00001 -0.00002 -0.00001 2.09599 A27 2.03053 0.00001 -0.00004 0.00007 0.00004 2.03056 D1 0.06003 -0.00001 0.00087 -0.00062 0.00024 0.06028 D2 -3.04032 -0.00001 0.00111 -0.00090 0.00021 -3.04011 D3 -3.13116 -0.00001 0.00099 -0.00085 0.00013 -3.13103 D4 0.05168 -0.00001 0.00123 -0.00113 0.00010 0.05177 D5 3.10536 0.00000 -0.00047 0.00025 -0.00022 3.10514 D6 -0.05056 0.00000 -0.00057 0.00049 -0.00008 -0.05064 D7 0.01119 0.00000 -0.00059 0.00047 -0.00011 0.01107 D8 3.13846 0.00001 -0.00069 0.00072 0.00002 3.13848 D9 0.16673 -0.00001 0.00002 -0.00014 -0.00012 0.16660 D10 3.13305 0.00001 0.00039 -0.00008 0.00031 3.13336 D11 -3.02550 -0.00001 0.00015 -0.00038 -0.00023 -3.02574 D12 -0.05918 0.00001 0.00052 -0.00032 0.00020 -0.05898 D13 -0.03424 0.00000 -0.00064 0.00043 -0.00021 -0.03445 D14 3.12126 0.00000 -0.00054 0.00017 -0.00037 3.12089 D15 3.06783 0.00001 -0.00088 0.00070 -0.00017 3.06766 D16 -0.05986 0.00000 -0.00077 0.00044 -0.00033 -0.06019 D17 -0.03325 -0.00001 0.00021 -0.00060 -0.00038 -0.03363 D18 3.09882 -0.00001 0.00021 -0.00018 0.00003 3.09885 D19 -3.13298 -0.00002 0.00046 -0.00088 -0.00042 -3.13341 D20 -0.00092 -0.00001 0.00046 -0.00046 -0.00001 -0.00092 D21 0.01203 0.00000 0.00001 -0.00014 -0.00013 0.01190 D22 -3.12919 0.00000 0.00001 -0.00016 -0.00015 -3.12935 D23 3.13889 0.00000 -0.00010 0.00011 0.00001 3.13890 D24 -0.00233 0.00000 -0.00010 0.00009 -0.00001 -0.00234 D25 -0.00497 0.00000 0.00008 -0.00007 0.00001 -0.00496 D26 -3.13333 0.00000 0.00009 -0.00019 -0.00010 -3.13342 D27 3.12225 0.00001 -0.00003 0.00020 0.00017 3.12242 D28 -0.00611 0.00000 -0.00002 0.00008 0.00006 -0.00604 D29 0.01744 0.00000 0.00026 -0.00009 0.00017 0.01761 D30 -3.12452 0.00000 0.00026 -0.00007 0.00020 -3.12433 D31 -3.13721 0.00000 0.00025 0.00003 0.00027 -3.13694 D32 0.00401 0.00000 0.00025 0.00005 0.00030 0.00431 D33 1.94237 -0.00007 -0.00047 -0.00064 -0.00111 1.94127 D34 -1.57209 -0.00006 -0.00008 0.00039 0.00032 -1.57177 D35 1.32184 0.00001 -0.00034 0.00045 0.00011 1.32195 D36 -1.81058 0.00001 -0.00034 0.00005 -0.00029 -1.81087 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-1.304241D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4868 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4506 -DE/DX = 0.0 ! ! R3 R(1,17) 1.3685 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4567 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3583 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3571 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4437 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0861 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4722 -DE/DX = 0.0 ! ! R14 R(11,13) 1.478 -DE/DX = 0.0 ! ! R15 R(13,15) 2.5583 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R17 R(14,16) 1.086 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0836 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.1103 -DE/DX = 0.0 ! ! A2 A(2,1,17) 123.5175 -DE/DX = 0.0 ! ! A3 A(4,1,17) 119.3122 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.5971 -DE/DX = 0.0 ! ! A5 A(1,2,14) 123.195 -DE/DX = 0.0 ! ! A6 A(5,2,14) 119.1666 -DE/DX = 0.0 ! ! A7 A(1,4,3) 117.5398 -DE/DX = 0.0 ! ! A8 A(1,4,7) 121.9818 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.4732 -DE/DX = 0.0 ! ! A10 A(2,5,6) 122.0307 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.2612 -DE/DX = 0.0 ! ! A12 A(6,5,8) 120.7032 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.1916 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.5683 -DE/DX = 0.0 ! ! A15 A(7,6,9) 119.2359 -DE/DX = 0.0 ! ! A16 A(4,7,6) 121.0009 -DE/DX = 0.0 ! ! A17 A(4,7,10) 119.9861 -DE/DX = 0.0 ! ! A18 A(6,7,10) 119.013 -DE/DX = 0.0 ! ! A19 A(12,11,13) 117.8427 -DE/DX = -0.0001 ! ! A20 A(11,13,15) 113.8263 -DE/DX = 0.0001 ! ! A21 A(2,14,15) 123.5333 -DE/DX = 0.0 ! ! A22 A(2,14,16) 120.2588 -DE/DX = 0.0 ! ! A23 A(15,14,16) 116.2057 -DE/DX = 0.0 ! ! A24 A(13,15,14) 98.8097 -DE/DX = 0.0001 ! ! A25 A(1,17,18) 122.8535 -DE/DX = 0.0 ! ! A26 A(1,17,19) 120.0917 -DE/DX = 0.0 ! ! A27 A(18,17,19) 116.3406 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 3.4396 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -174.1973 -DE/DX = 0.0 ! ! D3 D(17,1,2,5) -179.4023 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) 2.9608 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 177.9238 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -2.8967 -DE/DX = 0.0 ! ! D7 D(17,1,4,3) 0.6409 -DE/DX = 0.0 ! ! D8 D(17,1,4,7) 179.8204 -DE/DX = 0.0 ! ! D9 D(2,1,17,18) 9.5527 -DE/DX = 0.0 ! ! D10 D(2,1,17,19) 179.5105 -DE/DX = 0.0 ! ! D11 D(4,1,17,18) -173.3484 -DE/DX = 0.0 ! ! D12 D(4,1,17,19) -3.3906 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) -1.9618 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 178.8349 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) 175.7737 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) -3.4296 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -1.9049 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 177.5492 -DE/DX = 0.0 ! ! D19 D(5,2,14,15) -179.5066 -DE/DX = 0.0 ! ! D20 D(5,2,14,16) -0.0525 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) 0.6891 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) -179.2896 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) 179.8449 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) -0.1337 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.2846 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) -179.5263 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) 178.8917 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) -0.35 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) 0.9991 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.022 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) -179.7491 -DE/DX = 0.0 ! ! D32 D(9,6,7,10) 0.2297 -DE/DX = 0.0 ! ! D33 D(12,11,13,15) 111.2898 -DE/DX = -0.0001 ! ! D34 D(11,13,15,14) -90.0741 -DE/DX = -0.0001 ! ! D35 D(2,14,15,13) 75.736 -DE/DX = 0.0 ! ! D36 D(16,14,15,13) -103.7385 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656901 -0.249918 0.976216 2 6 0 -1.027914 1.092370 0.455460 3 1 0 -1.193226 -2.359507 0.908628 4 6 0 -1.478539 -1.370694 0.560104 5 6 0 -2.227007 1.189736 -0.365982 6 6 0 -2.967282 0.102463 -0.687938 7 6 0 -2.575900 -1.206464 -0.221244 8 1 0 -2.503909 2.176490 -0.727621 9 1 0 -3.853090 0.201397 -1.308519 10 1 0 -3.174851 -2.067735 -0.504291 11 16 0 2.255736 -0.359782 -0.320770 12 8 0 1.679109 -1.149011 -1.421619 13 8 0 2.201966 1.113500 -0.425721 14 6 0 -0.281128 2.206200 0.671258 15 1 0 0.625052 2.212955 1.262279 16 1 0 -0.576186 3.155880 0.234933 17 6 0 0.435967 -0.477802 1.767676 18 1 0 1.027525 0.321901 2.197521 19 1 0 0.650545 -1.480810 2.123881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486800 0.000000 3 H 2.177746 3.485419 0.000000 4 C 1.450646 2.506132 1.086565 0.000000 5 C 2.517803 1.456733 3.910301 2.823763 0.000000 6 C 2.869048 2.459354 3.428935 2.438064 1.354187 7 C 2.455900 2.852863 2.125537 1.357085 2.425788 8 H 3.493130 2.180266 4.997047 3.910516 1.086804 9 H 3.954659 3.447764 4.306838 3.406130 2.123520 10 H 3.440411 3.939127 2.451185 2.120443 3.395387 11 S 3.190250 3.673368 4.172008 3.967706 4.743209 12 O 3.466255 3.984368 3.891742 3.734583 4.673527 13 O 3.463734 3.347992 5.036824 4.548536 4.430032 14 C 2.503341 1.358261 4.661968 3.773634 2.428067 15 H 2.791233 2.153825 4.933418 4.214342 3.439833 16 H 3.486471 2.123856 5.590537 4.627078 2.636671 17 C 1.368467 2.516008 2.633068 2.433273 3.797974 18 H 2.157743 2.802361 3.712537 3.438948 4.232808 19 H 2.131114 3.496014 2.376645 2.643960 4.648821 6 7 8 9 10 6 C 0.000000 7 C 1.443701 0.000000 8 H 2.125530 3.421400 0.000000 9 H 1.086078 2.189853 2.461447 0.000000 10 H 2.187823 1.086575 4.302730 2.501151 0.000000 11 S 5.256272 4.906270 5.408552 6.213560 5.695793 12 O 4.867589 4.421460 5.388714 5.695755 5.024586 13 O 5.273715 5.315265 4.833875 6.186677 6.247926 14 C 3.672675 4.208184 2.626500 4.549468 5.293587 15 H 4.600259 4.913182 3.708292 5.541581 5.990353 16 H 3.986525 4.820477 2.366819 4.674325 5.880958 17 C 4.236608 3.682132 4.681308 5.321682 4.552771 18 H 4.932799 4.601195 4.946412 6.010595 5.538060 19 H 4.847860 3.998103 5.608698 5.907108 4.678186 11 12 13 14 15 11 S 0.000000 12 O 1.472158 0.000000 13 O 1.477994 2.526688 0.000000 14 C 3.742200 4.413627 2.926279 0.000000 15 H 3.432805 4.429126 2.558281 1.081903 0.000000 16 H 4.548458 5.134453 3.510827 1.085971 1.840522 17 C 2.772561 3.488199 3.234499 2.986674 2.744331 18 H 2.883570 3.960595 2.981163 2.755473 2.147731 19 H 3.132037 3.706562 3.954468 4.070893 3.793008 16 17 18 19 16 H 0.000000 17 C 4.071535 0.000000 18 H 3.801984 1.083620 0.000000 19 H 5.154793 1.085796 1.843178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626478 -0.170564 0.941933 2 6 0 -0.998297 1.069574 0.210918 3 1 0 -1.111189 -2.282579 1.158797 4 6 0 -1.398991 -1.364253 0.654345 5 6 0 -2.152599 1.009917 -0.675704 6 6 0 -2.849779 -0.134454 -0.871094 7 6 0 -2.455418 -1.348882 -0.197362 8 1 0 -2.431243 1.924545 -1.192381 9 1 0 -3.702350 -0.153827 -1.543637 10 1 0 -3.018680 -2.259850 -0.380445 11 16 0 2.354381 -0.380989 -0.175157 12 8 0 1.856472 -1.339417 -1.175533 13 8 0 2.273622 1.058907 -0.498646 14 6 0 -0.289409 2.224906 0.297865 15 1 0 0.582758 2.345085 0.926670 16 1 0 -0.581271 3.091427 -0.288045 17 6 0 0.426328 -0.247536 1.812780 18 1 0 0.975564 0.623755 2.149565 19 1 0 0.643416 -1.180903 2.323320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5403258 0.6915669 0.6094185 ********************************************************************** 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 -- -89.04034 -19.16684 -19.16305 -10.22437 -10.21731 Alpha occ. eigenvalues -- -10.20801 -10.20755 -10.20496 -10.20455 -10.20241 Alpha occ. eigenvalues -- -10.20217 -8.07966 -6.04363 -6.04309 -6.03831 Alpha occ. eigenvalues -- -1.09014 -0.99919 -0.87072 -0.79344 -0.78465 Alpha occ. eigenvalues -- -0.71122 -0.66176 -0.60844 -0.60392 -0.57607 Alpha occ. eigenvalues -- -0.51460 -0.49620 -0.47877 -0.45206 -0.45006 Alpha occ. eigenvalues -- -0.44598 -0.43549 -0.43141 -0.41890 -0.40195 Alpha occ. eigenvalues -- -0.38342 -0.36247 -0.34722 -0.32560 -0.31113 Alpha occ. eigenvalues -- -0.30508 -0.29188 -0.28209 -0.20650 Alpha virt. eigenvalues -- -0.10038 -0.07059 0.01269 0.03256 0.08354 Alpha virt. eigenvalues -- 0.08873 0.09086 0.10494 0.11299 0.14758 Alpha virt. eigenvalues -- 0.15908 0.16156 0.17097 0.19162 0.20437 Alpha virt. eigenvalues -- 0.23423 0.27366 0.28501 0.31078 0.31890 Alpha virt. eigenvalues -- 0.33865 0.35426 0.37829 0.40611 0.43222 Alpha virt. eigenvalues -- 0.47581 0.47912 0.48728 0.51143 0.51858 Alpha virt. eigenvalues -- 0.55059 0.55890 0.57559 0.58851 0.60111 Alpha virt. eigenvalues -- 0.60873 0.61995 0.62816 0.63800 0.64718 Alpha virt. eigenvalues -- 0.65236 0.67870 0.68004 0.70282 0.75869 Alpha virt. eigenvalues -- 0.79577 0.80600 0.81187 0.81429 0.82112 Alpha virt. eigenvalues -- 0.83420 0.84016 0.84933 0.86491 0.89274 Alpha virt. eigenvalues -- 0.92747 0.93246 0.94975 0.96756 0.97959 Alpha virt. eigenvalues -- 0.99802 1.00275 1.02678 1.03341 1.05099 Alpha virt. eigenvalues -- 1.07399 1.09639 1.11092 1.14603 1.16556 Alpha virt. eigenvalues -- 1.18426 1.21417 1.23545 1.26373 1.28434 Alpha virt. eigenvalues -- 1.31191 1.33793 1.37471 1.42190 1.44339 Alpha virt. eigenvalues -- 1.46909 1.48002 1.49016 1.52745 1.60774 Alpha virt. eigenvalues -- 1.66423 1.69997 1.72582 1.73641 1.78552 Alpha virt. eigenvalues -- 1.79334 1.80478 1.81666 1.84969 1.86851 Alpha virt. eigenvalues -- 1.88097 1.88567 1.91634 1.95984 1.96529 Alpha 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0.572756 4.900262 7 C -0.011504 -0.034239 -0.042026 0.569355 -0.022489 0.447663 8 H 0.004404 -0.041275 0.000016 0.000324 0.356819 -0.042429 9 H 0.000753 0.003499 -0.000174 0.004318 -0.036137 0.358233 10 H 0.003614 0.000778 -0.006024 -0.036336 0.004408 -0.041457 11 S 0.002765 -0.002553 0.000120 -0.002386 0.000107 0.000113 12 O -0.000438 -0.000231 0.000022 0.001932 -0.000058 -0.000021 13 O -0.005415 0.003069 -0.000001 -0.000053 -0.000088 -0.000003 14 C -0.059511 0.559115 -0.000127 0.011927 -0.081810 0.008555 15 H -0.010819 -0.011849 -0.000007 -0.000139 0.005025 -0.000256 16 H 0.004213 -0.022480 0.000002 -0.000188 -0.008003 0.000221 17 C 0.523441 -0.065387 -0.009874 -0.088219 0.011886 -0.000571 18 H -0.016679 -0.008868 0.000056 0.004840 -0.000092 0.000015 19 H -0.022928 0.004196 0.007165 -0.007676 -0.000165 0.000018 7 8 9 10 11 12 1 C -0.011504 0.004404 0.000753 0.003614 0.002765 -0.000438 2 C -0.034239 -0.041275 0.003499 0.000778 -0.002553 -0.000231 3 H -0.042026 0.000016 -0.000174 -0.006024 0.000120 0.000022 4 C 0.569355 0.000324 0.004318 -0.036336 -0.002386 0.001932 5 C -0.022489 0.356819 -0.036137 0.004408 0.000107 -0.000058 6 C 0.447663 -0.042429 0.358233 -0.041457 0.000113 -0.000021 7 C 4.889298 0.004630 -0.041348 0.357144 -0.000324 0.000087 8 H 0.004630 0.586716 -0.005890 -0.000180 0.000000 0.000000 9 H -0.041348 -0.005890 0.581149 -0.004480 0.000000 0.000000 10 H 0.357144 -0.000180 -0.004480 0.579709 -0.000001 -0.000001 11 S -0.000324 0.000000 0.000000 -0.000001 14.721070 0.250928 12 O 0.000087 0.000000 0.000000 -0.000001 0.250928 8.257865 13 O 0.000011 0.000000 0.000000 0.000000 0.217425 -0.038462 14 C -0.000605 -0.009651 -0.000222 0.000008 -0.002960 0.000076 15 H 0.000020 0.000061 0.000002 0.000000 -0.000338 0.000020 16 H 0.000022 0.007295 -0.000017 0.000000 0.000021 0.000000 17 C 0.008484 -0.000123 0.000008 -0.000223 0.031822 -0.006368 18 H -0.000249 -0.000007 0.000000 0.000003 -0.006574 0.000188 19 H 0.000214 0.000002 0.000000 -0.000016 -0.002124 -0.000044 13 14 15 16 17 18 1 C -0.005415 -0.059511 -0.010819 0.004213 0.523441 -0.016679 2 C 0.003069 0.559115 -0.011849 -0.022480 -0.065387 -0.008868 3 H -0.000001 -0.000127 -0.000007 0.000002 -0.009874 0.000056 4 C -0.000053 0.011927 -0.000139 -0.000188 -0.088219 0.004840 5 C -0.000088 -0.081810 0.005025 -0.008003 0.011886 -0.000092 6 C -0.000003 0.008555 -0.000256 0.000221 -0.000571 0.000015 7 C 0.000011 -0.000605 0.000020 0.000022 0.008484 -0.000249 8 H 0.000000 -0.009651 0.000061 0.007295 -0.000123 -0.000007 9 H 0.000000 -0.000222 0.000002 -0.000017 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000223 0.000003 11 S 0.217425 -0.002960 -0.000338 0.000021 0.031822 -0.006574 12 O -0.038462 0.000076 0.000020 0.000000 -0.006368 0.000188 13 O 8.296918 0.005140 0.004586 -0.000048 -0.003173 0.000469 14 C 0.005140 5.284190 0.344099 0.355045 -0.035379 0.005654 15 H 0.004586 0.344099 0.521544 -0.036280 0.006147 0.005126 16 H -0.000048 0.355045 -0.036280 0.537545 0.000149 -0.000117 17 C -0.003173 -0.035379 0.006147 0.000149 5.421890 0.347136 18 H 0.000469 0.005654 0.005126 -0.000117 0.347136 0.532755 19 H 0.000233 0.000146 -0.000068 0.000002 0.355106 -0.036544 19 1 C -0.022928 2 C 0.004196 3 H 0.007165 4 C -0.007676 5 C -0.000165 6 C 0.000018 7 C 0.000214 8 H 0.000002 9 H 0.000000 10 H -0.000016 11 S -0.002124 12 O -0.000044 13 O 0.000233 14 C 0.000146 15 H -0.000068 16 H 0.000002 17 C 0.355106 18 H -0.036544 19 H 0.536659 Mulliken charges: 1 1 C 0.194715 2 C 0.181958 3 H 0.139021 4 C -0.159110 5 C -0.162217 6 C -0.133668 7 C -0.124144 8 H 0.139286 9 H 0.140305 10 H 0.143055 11 S 0.792889 12 O -0.465496 13 O -0.480609 14 C -0.383688 15 H 0.173125 16 H 0.162618 17 C -0.496754 18 H 0.172889 19 H 0.165825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194715 2 C 0.181958 4 C -0.020089 5 C -0.022931 6 C 0.006637 7 C 0.018911 11 S 0.792889 12 O -0.465496 13 O -0.480609 14 C -0.047945 17 C -0.158040 Electronic spatial extent (au): = 1978.6749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0448 Y= 0.2176 Z= 2.1130 Tot= 2.9484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1514 YY= -66.6753 ZZ= -70.8986 XY= 0.0288 XZ= 7.9339 YZ= -2.9831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7571 YY= 1.2331 ZZ= -2.9902 XY= 0.0288 XZ= 7.9339 YZ= -2.9831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.1725 YYY= 4.7215 ZZZ= -3.8033 XYY= -7.5781 XXY= -12.1331 XXZ= -10.5214 XZZ= 7.3786 YZZ= 1.0000 YYZ= 2.8232 XYZ= 1.0182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1487.5151 YYYY= -594.7204 ZZZZ= -386.5972 XXXY= -2.0883 XXXZ= 34.6813 YYYX= 7.3529 YYYZ= -14.8516 ZZZX= 4.0890 ZZZY= -3.6160 XXYY= -365.6833 XXZZ= -319.1288 YYZZ= -167.5761 XXYZ= 0.6524 YYXZ= 16.6011 ZZXY= 2.2518 N-N= 6.692530374976D+02 E-N=-3.355165020365D+03 KE= 8.524635749027D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.040339 120.980980 2 O -19.166839 29.030325 3 O -19.163055 29.030617 4 O -10.224373 15.882497 5 O -10.217314 15.881174 6 O -10.208005 15.880018 7 O -10.207548 15.879371 8 O -10.204964 15.880893 9 O -10.204549 15.878269 10 O -10.202412 15.880966 11 O -10.202171 15.882902 12 O -8.079663 18.518159 13 O -6.043632 17.500070 14 O -6.043088 17.526163 15 O -6.038308 17.523353 16 O -1.090145 2.749167 17 O -0.999192 2.942667 18 O -0.870723 1.483871 19 O -0.793441 1.561674 20 O -0.784646 1.582270 21 O -0.711217 1.623312 22 O -0.661763 1.456676 23 O -0.608437 2.829295 24 O -0.603924 1.519585 25 O -0.576072 1.514951 26 O -0.514597 1.078609 27 O -0.496203 1.165609 28 O -0.478767 1.376233 29 O -0.452056 1.971467 30 O -0.450056 2.465020 31 O -0.445979 2.079448 32 O -0.435488 1.271062 33 O -0.431414 1.417917 34 O -0.418898 1.183927 35 O -0.401952 1.292980 36 O -0.383423 1.048786 37 O -0.362473 1.493172 38 O -0.347222 1.387423 39 O -0.325598 2.159310 40 O -0.311127 2.357967 41 O -0.305084 1.554654 42 O -0.291884 1.197372 43 O -0.282091 1.997011 44 O -0.206499 1.314595 45 V -0.100384 1.972900 46 V -0.070586 1.905074 47 V 0.012691 1.392343 48 V 0.032555 1.519576 49 V 0.083545 2.338333 50 V 0.088732 1.033928 51 V 0.090864 1.576314 52 V 0.104944 1.123384 53 V 0.112992 1.146706 54 V 0.147583 1.189528 55 V 0.159085 1.630947 56 V 0.161556 1.206461 57 V 0.170969 1.173966 58 V 0.191620 1.256014 59 V 0.204372 1.310451 60 V 0.234229 1.803799 61 V 0.273662 1.584285 62 V 0.285013 1.996839 63 V 0.310779 1.519993 64 V 0.318898 1.653533 65 V 0.338652 1.728918 66 V 0.354260 2.268661 67 V 0.378293 2.152315 68 V 0.406110 1.938606 69 V 0.432221 2.674210 70 V 0.475806 2.041641 71 V 0.479117 2.509534 72 V 0.487280 1.786788 73 V 0.511433 1.928008 74 V 0.518584 2.081960 75 V 0.550590 2.081421 76 V 0.558897 2.154238 77 V 0.575587 2.199301 78 V 0.588513 1.680076 79 V 0.601110 2.265382 80 V 0.608729 2.232531 81 V 0.619948 2.082588 82 V 0.628155 2.179650 83 V 0.637995 2.346115 84 V 0.647183 2.401180 85 V 0.652356 2.301417 86 V 0.678702 2.465960 87 V 0.680043 2.561604 88 V 0.702824 2.366908 89 V 0.758692 2.405617 90 V 0.795773 2.668549 91 V 0.805997 2.426437 92 V 0.811871 2.683858 93 V 0.814285 2.520142 94 V 0.821116 2.812008 95 V 0.834199 2.746288 96 V 0.840165 2.697957 97 V 0.849335 2.630212 98 V 0.864913 2.622030 99 V 0.892740 2.586727 100 V 0.927474 2.686840 101 V 0.932457 2.691949 102 V 0.949752 2.472675 103 V 0.967564 2.757571 104 V 0.979589 2.550763 105 V 0.998017 2.907005 106 V 1.002755 2.920865 107 V 1.026784 3.104568 108 V 1.033409 2.725090 109 V 1.050988 2.962763 110 V 1.073991 2.660743 111 V 1.096391 2.393750 112 V 1.110920 2.714542 113 V 1.146025 2.791905 114 V 1.165564 2.762997 115 V 1.184264 2.990616 116 V 1.214173 3.216289 117 V 1.235452 2.564840 118 V 1.263732 2.541469 119 V 1.284337 2.578235 120 V 1.311907 2.710837 121 V 1.337929 2.593690 122 V 1.374715 2.568959 123 V 1.421899 2.605053 124 V 1.443395 2.575596 125 V 1.469088 2.636190 126 V 1.480018 2.704814 127 V 1.490160 2.707873 128 V 1.527450 2.763358 129 V 1.607745 2.810230 130 V 1.664235 2.849141 131 V 1.699966 2.961230 132 V 1.725820 3.161243 133 V 1.736409 2.958873 134 V 1.785522 2.818493 135 V 1.793342 2.842280 136 V 1.804777 2.881528 137 V 1.816656 2.925834 138 V 1.849693 3.012059 139 V 1.868511 3.249015 140 V 1.880968 3.079107 141 V 1.885669 3.162730 142 V 1.916340 3.374207 143 V 1.959836 3.456709 144 V 1.965290 3.491523 145 V 1.968910 3.460576 146 V 2.025205 3.358115 147 V 2.037183 3.256443 148 V 2.048452 3.335773 149 V 2.076109 3.438236 150 V 2.117516 3.507091 151 V 2.163526 3.569437 152 V 2.195483 3.574937 153 V 2.196101 3.442564 154 V 2.228777 3.641688 155 V 2.250816 3.512209 156 V 2.286716 3.558991 157 V 2.307325 3.778742 158 V 2.329791 3.605113 159 V 2.342647 3.773419 160 V 2.371533 3.829957 161 V 2.509121 4.037573 162 V 2.522824 4.006939 163 V 2.597911 4.104191 164 V 2.607938 3.918906 165 V 2.645575 4.450213 166 V 2.704360 4.463942 167 V 2.712743 4.799107 168 V 2.769495 4.570875 169 V 2.797105 4.985320 170 V 2.811909 4.629539 171 V 2.821940 4.646149 172 V 2.955412 4.795728 173 V 3.154124 4.957304 174 V 3.363141 5.211305 175 V 3.641781 10.014319 176 V 3.737844 10.184821 177 V 3.939404 12.725579 178 V 4.070958 10.184780 179 V 4.108388 10.181232 180 V 4.137053 10.169764 181 V 4.175625 10.095492 182 V 4.254973 10.392234 183 V 4.369442 10.243000 184 V 4.393584 10.153558 185 V 4.706829 10.436730 Total kinetic energy from orbitals= 8.524635749027D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|MDF14|15- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6569012567,- 0.2499180804,0.9762156024|C,-1.0279138983,1.0923703357,0.4554600494|H, -1.1932261489,-2.3595071853,0.9086278156|C,-1.4785390487,-1.3706935043 ,0.5601044467|C,-2.2270073528,1.1897355854,-0.3659817599|C,-2.96728158 39,0.1024632122,-0.6879380721|C,-2.575900462,-1.2064635224,-0.22124407 02|H,-2.5039094529,2.1764902158,-0.727621313|H,-3.8530904328,0.2013974 965,-1.3085192666|H,-3.1748509374,-2.0677347884,-0.50429051|S,2.255735 7115,-0.3597824806,-0.3207696335|O,1.6791087738,-1.1490113073,-1.42161 89545|O,2.2019655949,1.1135000678,-0.425720672|C,-0.281128481,2.206199 598,0.6712584673|H,0.6250516965,2.2129549471,1.2622787826|H,-0.5761859 36,3.1558803094,0.2349325642|C,0.4359665129,-0.4778015491,1.7676763141 |H,1.0275254014,0.3219009491,2.1975205186|H,0.6505453005,-1.4808102993 ,2.123880691||Version=EM64W-G09RevD.01|State=1-A|HF=-858.2013545|RMSD= 4.523e-009|RMSF=2.070e-005|Dipole=-0.7583202,-0.0199088,0.8775868|Quad rupole=1.8892421,1.5329093,-3.4221514,-0.9399035,5.5422118,-1.7446447| PG=C01 [X(C8H8O2S1)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 21 minutes 57.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 15:42:15 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\endo_xyl_reactants_B3LYP_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6569012567,-0.2499180804,0.9762156024 C,0,-1.0279138983,1.0923703357,0.4554600494 H,0,-1.1932261489,-2.3595071853,0.9086278156 C,0,-1.4785390487,-1.3706935043,0.5601044467 C,0,-2.2270073528,1.1897355854,-0.3659817599 C,0,-2.9672815839,0.1024632122,-0.6879380721 C,0,-2.575900462,-1.2064635224,-0.2212440702 H,0,-2.5039094529,2.1764902158,-0.727621313 H,0,-3.8530904328,0.2013974965,-1.3085192666 H,0,-3.1748509374,-2.0677347884,-0.50429051 S,0,2.2557357115,-0.3597824806,-0.3207696335 O,0,1.6791087738,-1.1490113073,-1.4216189545 O,0,2.2019655949,1.1135000678,-0.425720672 C,0,-0.281128481,2.206199598,0.6712584673 H,0,0.6250516965,2.2129549471,1.2622787826 H,0,-0.576185936,3.1558803094,0.2349325642 C,0,0.4359665129,-0.4778015491,1.7676763141 H,0,1.0275254014,0.3219009491,2.1975205186 H,0,0.6505453005,-1.4808102993,2.123880691 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4868 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4506 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.3685 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4567 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3583 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3571 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4437 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4722 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.478 calculate D2E/DX2 analytically ! ! R15 R(13,15) 2.5583 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.086 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0836 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0858 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.1103 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 123.5175 calculate D2E/DX2 analytically ! ! A3 A(4,1,17) 119.3122 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.5971 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 123.195 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 119.1666 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 117.5398 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.9818 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.4732 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 122.0307 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.2612 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 120.7032 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.1916 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.5683 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 119.2359 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 121.0009 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 119.9861 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 119.013 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 117.8427 calculate D2E/DX2 analytically ! ! A20 A(11,13,15) 113.8263 calculate D2E/DX2 analytically ! ! A21 A(2,14,15) 123.5333 calculate D2E/DX2 analytically ! ! A22 A(2,14,16) 120.2588 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 116.2057 calculate D2E/DX2 analytically ! ! A24 A(13,15,14) 98.8097 calculate D2E/DX2 analytically ! ! A25 A(1,17,18) 122.8535 calculate D2E/DX2 analytically ! ! A26 A(1,17,19) 120.0917 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 116.3406 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 3.4396 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -174.1973 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,5) -179.4023 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) 2.9608 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 177.9238 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -2.8967 calculate D2E/DX2 analytically ! ! D7 D(17,1,4,3) 0.6409 calculate D2E/DX2 analytically ! ! D8 D(17,1,4,7) 179.8204 calculate D2E/DX2 analytically ! ! D9 D(2,1,17,18) 9.5527 calculate D2E/DX2 analytically ! ! D10 D(2,1,17,19) 179.5105 calculate D2E/DX2 analytically ! ! D11 D(4,1,17,18) -173.3484 calculate D2E/DX2 analytically ! ! D12 D(4,1,17,19) -3.3906 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -1.9618 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 178.8349 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 175.7737 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -3.4296 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) -1.9049 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 177.5492 calculate D2E/DX2 analytically ! ! D19 D(5,2,14,15) -179.5066 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,16) -0.0525 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,6) 0.6891 calculate D2E/DX2 analytically ! ! D22 D(1,4,7,10) -179.2896 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,6) 179.8449 calculate D2E/DX2 analytically ! ! D24 D(3,4,7,10) -0.1337 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,7) -0.2846 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,9) -179.5263 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,7) 178.8917 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,9) -0.35 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,4) 0.9991 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) -179.022 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,4) -179.7491 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,10) 0.2297 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,15) 111.2898 calculate D2E/DX2 analytically ! ! D34 D(11,13,15,14) -90.0741 calculate D2E/DX2 analytically ! ! D35 D(2,14,15,13) 75.736 calculate D2E/DX2 analytically ! ! D36 D(16,14,15,13) -103.7385 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656901 -0.249918 0.976216 2 6 0 -1.027914 1.092370 0.455460 3 1 0 -1.193226 -2.359507 0.908628 4 6 0 -1.478539 -1.370694 0.560104 5 6 0 -2.227007 1.189736 -0.365982 6 6 0 -2.967282 0.102463 -0.687938 7 6 0 -2.575900 -1.206464 -0.221244 8 1 0 -2.503909 2.176490 -0.727621 9 1 0 -3.853090 0.201397 -1.308519 10 1 0 -3.174851 -2.067735 -0.504291 11 16 0 2.255736 -0.359782 -0.320770 12 8 0 1.679109 -1.149011 -1.421619 13 8 0 2.201966 1.113500 -0.425721 14 6 0 -0.281128 2.206200 0.671258 15 1 0 0.625052 2.212955 1.262279 16 1 0 -0.576186 3.155880 0.234933 17 6 0 0.435967 -0.477802 1.767676 18 1 0 1.027525 0.321901 2.197521 19 1 0 0.650545 -1.480810 2.123881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486800 0.000000 3 H 2.177746 3.485419 0.000000 4 C 1.450646 2.506132 1.086565 0.000000 5 C 2.517803 1.456733 3.910301 2.823763 0.000000 6 C 2.869048 2.459354 3.428935 2.438064 1.354187 7 C 2.455900 2.852863 2.125537 1.357085 2.425788 8 H 3.493130 2.180266 4.997047 3.910516 1.086804 9 H 3.954659 3.447764 4.306838 3.406130 2.123520 10 H 3.440411 3.939127 2.451185 2.120443 3.395387 11 S 3.190250 3.673368 4.172008 3.967706 4.743209 12 O 3.466255 3.984368 3.891742 3.734583 4.673527 13 O 3.463734 3.347992 5.036824 4.548536 4.430032 14 C 2.503341 1.358261 4.661968 3.773634 2.428067 15 H 2.791233 2.153825 4.933418 4.214342 3.439833 16 H 3.486471 2.123856 5.590537 4.627078 2.636671 17 C 1.368467 2.516008 2.633068 2.433273 3.797974 18 H 2.157743 2.802361 3.712537 3.438948 4.232808 19 H 2.131114 3.496014 2.376645 2.643960 4.648821 6 7 8 9 10 6 C 0.000000 7 C 1.443701 0.000000 8 H 2.125530 3.421400 0.000000 9 H 1.086078 2.189853 2.461447 0.000000 10 H 2.187823 1.086575 4.302730 2.501151 0.000000 11 S 5.256272 4.906270 5.408552 6.213560 5.695793 12 O 4.867589 4.421460 5.388714 5.695755 5.024586 13 O 5.273715 5.315265 4.833875 6.186677 6.247926 14 C 3.672675 4.208184 2.626500 4.549468 5.293587 15 H 4.600259 4.913182 3.708292 5.541581 5.990353 16 H 3.986525 4.820477 2.366819 4.674325 5.880958 17 C 4.236608 3.682132 4.681308 5.321682 4.552771 18 H 4.932799 4.601195 4.946412 6.010595 5.538060 19 H 4.847860 3.998103 5.608698 5.907108 4.678186 11 12 13 14 15 11 S 0.000000 12 O 1.472158 0.000000 13 O 1.477994 2.526688 0.000000 14 C 3.742200 4.413627 2.926279 0.000000 15 H 3.432805 4.429126 2.558281 1.081903 0.000000 16 H 4.548458 5.134453 3.510827 1.085971 1.840522 17 C 2.772561 3.488199 3.234499 2.986674 2.744331 18 H 2.883570 3.960595 2.981163 2.755473 2.147731 19 H 3.132037 3.706562 3.954468 4.070893 3.793008 16 17 18 19 16 H 0.000000 17 C 4.071535 0.000000 18 H 3.801984 1.083620 0.000000 19 H 5.154793 1.085796 1.843178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626478 -0.170564 0.941933 2 6 0 -0.998297 1.069574 0.210918 3 1 0 -1.111189 -2.282579 1.158797 4 6 0 -1.398991 -1.364253 0.654345 5 6 0 -2.152599 1.009917 -0.675704 6 6 0 -2.849779 -0.134454 -0.871094 7 6 0 -2.455418 -1.348882 -0.197362 8 1 0 -2.431243 1.924545 -1.192381 9 1 0 -3.702350 -0.153827 -1.543637 10 1 0 -3.018680 -2.259850 -0.380445 11 16 0 2.354381 -0.380989 -0.175157 12 8 0 1.856472 -1.339417 -1.175533 13 8 0 2.273622 1.058907 -0.498646 14 6 0 -0.289409 2.224906 0.297865 15 1 0 0.582758 2.345085 0.926670 16 1 0 -0.581271 3.091427 -0.288045 17 6 0 0.426328 -0.247536 1.812780 18 1 0 0.975564 0.623755 2.149565 19 1 0 0.643416 -1.180903 2.323320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5403258 0.6915669 0.6094185 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.183872734224 -0.322319983217 1.779996151453 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 C1 Shell 2 SP 3 bf 2 - 5 -1.183872734224 -0.322319983217 1.779996151453 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 C1 Shell 3 SP 1 bf 6 - 9 -1.183872734224 -0.322319983217 1.779996151453 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.183872734224 -0.322319983217 1.779996151453 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.886507023189 2.021202108092 0.398578159681 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 C2 Shell 6 SP 3 bf 17 - 20 -1.886507023189 2.021202108092 0.398578159681 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 C2 Shell 7 SP 1 bf 21 - 24 -1.886507023189 2.021202108092 0.398578159681 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.886507023189 2.021202108092 0.398578159681 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -2.099842144591 -4.313448820235 2.189809206110 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -2.099842144591 -4.313448820235 2.189809206110 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -2.643710124808 -2.578064168872 1.236533621504 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 12 SP 3 bf 34 - 37 -2.643710124808 -2.578064168872 1.236533621504 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 13 SP 1 bf 38 - 41 -2.643710124808 -2.578064168872 1.236533621504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -2.643710124808 -2.578064168872 1.236533621504 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -4.067822422157 1.908466631675 -1.276894816882 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 16 SP 3 bf 49 - 52 -4.067822422157 1.908466631675 -1.276894816882 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 17 SP 1 bf 53 - 56 -4.067822422157 1.908466631675 -1.276894816882 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -4.067822422157 1.908466631675 -1.276894816882 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 -5.385302235866 -0.254081487501 -1.646128490026 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 20 SP 3 bf 64 - 67 -5.385302235866 -0.254081487501 -1.646128490026 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 21 SP 1 bf 68 - 71 -5.385302235866 -0.254081487501 -1.646128490026 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 -5.385302235866 -0.254081487501 -1.646128490026 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 -4.640067772281 -2.549018402198 -0.372959425266 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 24 SP 3 bf 79 - 82 -4.640067772281 -2.549018402198 -0.372959425266 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 25 SP 1 bf 83 - 86 -4.640067772281 -2.549018402198 -0.372959425266 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 -4.640067772281 -2.549018402198 -0.372959425266 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -4.594383363876 3.636863448829 -2.253273324906 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -4.594383363876 3.636863448829 -2.253273324906 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -6.996426806040 -0.290690322828 -2.917051491219 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -6.996426806040 -0.290690322828 -2.917051491219 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.704478766595 -4.270497300951 -0.718936375706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.704478766595 -4.270497300951 -0.718936375706 0.1612777588D+00 0.1000000000D+01 Atom S11 Shell 33 S 6 bf 99 - 99 4.449135905121 -0.719963963508 -0.330999316787 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 S11 Shell 34 SP 6 bf 100 - 103 4.449135905121 -0.719963963508 -0.330999316787 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 S11 Shell 35 SP 3 bf 104 - 107 4.449135905121 -0.719963963508 -0.330999316787 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 S11 Shell 36 SP 1 bf 108 - 111 4.449135905121 -0.719963963508 -0.330999316787 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S11 Shell 37 D 1 bf 112 - 117 4.449135905121 -0.719963963508 -0.330999316787 0.6500000000D+00 0.1000000000D+01 Atom O12 Shell 38 S 6 bf 118 - 118 3.508223637206 -2.531131780519 -2.221434592741 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 O12 Shell 39 SP 3 bf 119 - 122 3.508223637206 -2.531131780519 -2.221434592741 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 O12 Shell 40 SP 1 bf 123 - 126 3.508223637206 -2.531131780519 -2.221434592741 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 41 D 1 bf 127 - 132 3.508223637206 -2.531131780519 -2.221434592741 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 42 S 6 bf 133 - 133 4.296523126663 2.001044975122 -0.942304892829 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 O13 Shell 43 SP 3 bf 134 - 137 4.296523126663 2.001044975122 -0.942304892829 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 O13 Shell 44 SP 1 bf 138 - 141 4.296523126663 2.001044975122 -0.942304892829 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 45 D 1 bf 142 - 147 4.296523126663 2.001044975122 -0.942304892829 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 46 S 6 bf 148 - 148 -0.546903756323 4.204462997892 0.562883551749 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 -0.546903756323 4.204462997892 0.562883551749 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 -0.546903756323 4.204462997892 0.562883551749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 49 D 1 bf 157 - 162 -0.546903756323 4.204462997892 0.562883551749 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 163 - 163 1.101252841239 4.431569019418 1.751151662169 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 1.101252841239 4.431569019418 1.751151662169 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 52 S 3 bf 165 - 165 -1.098443464084 5.841950644913 -0.544325342269 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 -1.098443464084 5.841950644913 -0.544325342269 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 54 S 6 bf 167 - 167 0.805643368649 -0.467776102476 3.425658495205 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 0.805643368649 -0.467776102476 3.425658495205 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 0.805643368649 -0.467776102476 3.425658495205 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 57 D 1 bf 176 - 181 0.805643368649 -0.467776102476 3.425658495205 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 58 S 3 bf 182 - 182 1.843548669359 1.178725796806 4.062088279302 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 1.843548669359 1.178725796806 4.062088279302 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 60 S 3 bf 184 - 184 1.215880642889 -2.231584167007 4.390438855167 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 1.215880642889 -2.231584167007 4.390438855167 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 669.2530374976 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.73D-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\endo_xyl_reactants_B3LYP_min.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) = -858.201354509 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 **** Warning!!: The largest alpha MO coefficient is 0.10571801D+02 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=151239624. 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= 3.52D+02 1.44D+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= 7.13D+01 1.85D+00. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 1.29D+00 2.17D-01. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 6.77D-03 1.96D-02. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 1.01D-05 5.95D-04. 45 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 1.49D-08 1.82D-05. 9 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 1.61D-11 5.63D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 1.24D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 342 with 60 vectors. Isotropic polarizability for W= 0.000000 119.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -89.04034 -19.16684 -19.16305 -10.22437 -10.21731 Alpha occ. eigenvalues -- -10.20800 -10.20755 -10.20496 -10.20455 -10.20241 Alpha occ. eigenvalues -- -10.20217 -8.07966 -6.04363 -6.04309 -6.03831 Alpha occ. eigenvalues -- -1.09014 -0.99919 -0.87072 -0.79344 -0.78465 Alpha occ. eigenvalues -- -0.71122 -0.66176 -0.60844 -0.60392 -0.57607 Alpha occ. eigenvalues -- -0.51460 -0.49620 -0.47877 -0.45206 -0.45006 Alpha occ. eigenvalues -- -0.44598 -0.43549 -0.43141 -0.41890 -0.40195 Alpha occ. eigenvalues -- -0.38342 -0.36247 -0.34722 -0.32560 -0.31113 Alpha occ. eigenvalues -- -0.30508 -0.29188 -0.28209 -0.20650 Alpha virt. eigenvalues -- -0.10038 -0.07059 0.01269 0.03256 0.08354 Alpha virt. eigenvalues -- 0.08873 0.09086 0.10494 0.11299 0.14758 Alpha virt. eigenvalues -- 0.15908 0.16156 0.17097 0.19162 0.20437 Alpha virt. eigenvalues -- 0.23423 0.27366 0.28501 0.31078 0.31890 Alpha virt. eigenvalues -- 0.33865 0.35426 0.37829 0.40611 0.43222 Alpha virt. eigenvalues -- 0.47581 0.47912 0.48728 0.51143 0.51858 Alpha virt. eigenvalues -- 0.55059 0.55890 0.57559 0.58851 0.60111 Alpha virt. eigenvalues -- 0.60873 0.61995 0.62816 0.63800 0.64718 Alpha virt. eigenvalues -- 0.65236 0.67870 0.68004 0.70282 0.75869 Alpha virt. eigenvalues -- 0.79577 0.80600 0.81187 0.81429 0.82112 Alpha virt. eigenvalues -- 0.83420 0.84016 0.84933 0.86491 0.89274 Alpha virt. eigenvalues -- 0.92747 0.93246 0.94975 0.96756 0.97959 Alpha virt. eigenvalues -- 0.99802 1.00275 1.02678 1.03341 1.05099 Alpha virt. eigenvalues -- 1.07399 1.09639 1.11092 1.14603 1.16556 Alpha virt. eigenvalues -- 1.18426 1.21417 1.23545 1.26373 1.28434 Alpha virt. eigenvalues -- 1.31191 1.33793 1.37471 1.42190 1.44339 Alpha virt. eigenvalues -- 1.46909 1.48002 1.49016 1.52745 1.60774 Alpha virt. eigenvalues -- 1.66423 1.69997 1.72582 1.73641 1.78552 Alpha virt. eigenvalues -- 1.79334 1.80478 1.81666 1.84969 1.86851 Alpha virt. eigenvalues -- 1.88097 1.88567 1.91634 1.95984 1.96529 Alpha virt. eigenvalues -- 1.96891 2.02520 2.03718 2.04845 2.07611 Alpha virt. eigenvalues -- 2.11752 2.16353 2.19548 2.19610 2.22878 Alpha virt. eigenvalues -- 2.25082 2.28672 2.30733 2.32979 2.34265 Alpha virt. eigenvalues -- 2.37153 2.50912 2.52282 2.59791 2.60794 Alpha virt. eigenvalues -- 2.64558 2.70436 2.71274 2.76950 2.79711 Alpha virt. eigenvalues -- 2.81191 2.82194 2.95541 3.15412 3.36314 Alpha virt. eigenvalues -- 3.64178 3.73784 3.93940 4.07096 4.10839 Alpha virt. eigenvalues -- 4.13705 4.17562 4.25497 4.36944 4.39358 Alpha virt. eigenvalues -- 4.70683 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.04034 -19.16684 -19.16305 -10.22437 -10.21731 1 1 C 1S 0.00001 -0.00003 -0.00002 0.99253 -0.02036 2 2S 0.00006 -0.00011 -0.00007 0.04984 -0.00135 3 2PX -0.00001 -0.00003 -0.00003 0.00008 0.00013 4 2PY 0.00000 -0.00001 -0.00002 -0.00001 -0.00027 5 2PZ 0.00000 0.00003 0.00002 -0.00022 0.00014 6 3S -0.00031 0.00056 0.00022 -0.02021 0.00683 7 3PX -0.00027 -0.00018 -0.00020 0.00226 -0.00216 8 3PY 0.00007 -0.00001 0.00018 -0.00069 0.00283 9 3PZ -0.00022 -0.00028 -0.00036 0.00279 -0.00264 10 4XX -0.00001 -0.00005 -0.00004 -0.00897 -0.00004 11 4YY 0.00002 -0.00006 -0.00004 -0.00911 -0.00020 12 4ZZ 0.00002 -0.00006 -0.00003 -0.00908 -0.00007 13 4XY 0.00000 0.00000 -0.00001 0.00003 0.00009 14 4XZ 0.00001 0.00001 -0.00001 0.00021 -0.00009 15 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00016 16 2 C 1S 0.00001 -0.00001 -0.00001 0.02005 0.99180 17 2S 0.00003 -0.00006 -0.00003 0.00065 0.04968 18 2PX 0.00003 -0.00001 -0.00003 -0.00002 -0.00001 19 2PY -0.00001 0.00001 0.00001 0.00026 -0.00016 20 2PZ -0.00001 0.00001 0.00002 -0.00019 -0.00001 21 3S -0.00019 0.00046 0.00009 0.00618 -0.01930 22 3PX -0.00001 0.00043 0.00007 -0.00024 0.00091 23 3PY 0.00019 0.00054 0.00031 -0.00480 0.00299 24 3PZ 0.00003 -0.00009 -0.00017 0.00156 -0.00012 25 4XX 0.00003 0.00001 -0.00003 -0.00038 -0.00917 26 4YY 0.00002 -0.00003 -0.00003 -0.00061 -0.00901 27 4ZZ 0.00004 -0.00002 -0.00003 -0.00045 -0.00930 28 4XY 0.00000 0.00002 0.00001 0.00003 0.00018 29 4XZ 0.00000 -0.00001 0.00000 -0.00004 0.00009 30 4YZ 0.00001 -0.00002 0.00000 0.00016 0.00000 31 3 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00008 32 2S -0.00001 -0.00002 -0.00005 0.00066 -0.00045 33 4 C 1S 0.00001 0.00000 0.00001 0.00813 -0.00025 34 2S 0.00001 0.00002 0.00001 -0.00009 0.00003 35 2PX 0.00002 0.00000 0.00002 -0.00011 -0.00001 36 2PY 0.00000 -0.00001 0.00001 -0.00028 -0.00003 37 2PZ -0.00001 0.00000 -0.00001 -0.00002 0.00001 38 3S -0.00016 -0.00028 -0.00015 0.00758 -0.00261 39 3PX 0.00000 -0.00009 -0.00007 0.00026 0.00106 40 3PY -0.00005 -0.00016 -0.00014 0.00366 -0.00132 41 3PZ 0.00010 0.00004 0.00008 -0.00102 0.00119 42 4XX 0.00003 0.00000 0.00002 -0.00035 0.00004 43 4YY 0.00001 0.00000 0.00001 -0.00049 0.00005 44 4ZZ 0.00002 0.00000 0.00002 -0.00031 0.00004 45 4XY 0.00000 0.00000 0.00000 -0.00015 0.00003 46 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00002 47 4YZ 0.00000 0.00001 0.00001 -0.00009 -0.00001 48 5 C 1S 0.00000 0.00000 0.00000 0.00017 0.01337 49 2S -0.00001 -0.00001 0.00001 0.00004 0.00020 50 2PX 0.00000 -0.00001 0.00000 -0.00004 -0.00022 51 2PY 0.00000 0.00000 0.00000 0.00001 0.00006 52 2PZ 0.00000 0.00001 0.00000 -0.00004 -0.00019 53 3S 0.00012 0.00018 -0.00006 -0.00252 0.00711 54 3PX 0.00004 0.00000 -0.00010 0.00010 0.00174 55 3PY -0.00008 -0.00016 -0.00008 0.00214 -0.00223 56 3PZ 0.00001 0.00007 -0.00001 -0.00063 0.00201 57 4XX 0.00000 -0.00001 0.00000 0.00003 -0.00053 58 4YY 0.00000 -0.00001 0.00000 0.00002 -0.00033 59 4ZZ -0.00001 0.00000 0.00001 0.00000 -0.00047 60 4XY 0.00000 0.00000 0.00000 0.00002 -0.00002 61 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00018 62 4YZ 0.00000 -0.00001 0.00000 0.00000 -0.00001 63 6 C 1S 0.00000 0.00000 0.00000 -0.00015 0.00034 64 2S 0.00001 0.00000 0.00000 -0.00021 0.00010 65 2PX 0.00000 0.00000 0.00000 -0.00003 -0.00004 66 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00004 67 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 68 3S -0.00011 -0.00019 -0.00011 0.00352 -0.00350 69 3PX -0.00007 -0.00007 -0.00001 0.00153 -0.00165 70 3PY 0.00000 0.00001 -0.00002 0.00024 -0.00017 71 3PZ -0.00002 -0.00003 -0.00001 0.00112 -0.00126 72 4XX 0.00000 0.00000 0.00000 -0.00005 0.00004 73 4YY 0.00000 0.00000 0.00000 0.00000 0.00005 74 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00002 75 4XY 0.00000 0.00000 0.00000 0.00001 0.00002 76 4XZ 0.00000 0.00000 0.00000 0.00003 0.00001 77 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00001 78 7 C 1S 0.00000 0.00000 0.00000 0.00020 -0.00029 79 2S -0.00001 -0.00001 0.00000 0.00009 -0.00021 80 2PX -0.00001 0.00000 0.00000 -0.00004 -0.00003 81 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00002 82 2PZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 83 3S 0.00013 0.00010 0.00003 -0.00347 0.00332 84 3PX 0.00007 0.00003 0.00002 -0.00112 0.00111 85 3PY 0.00004 0.00009 0.00005 -0.00178 0.00142 86 3PZ -0.00001 -0.00003 -0.00004 -0.00030 0.00047 87 4XX 0.00000 0.00000 0.00000 0.00005 -0.00004 88 4YY 0.00000 0.00000 0.00000 0.00003 -0.00002 89 4ZZ -0.00001 0.00000 0.00000 0.00004 -0.00005 90 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 91 4XZ 0.00000 0.00000 -0.00001 0.00003 0.00004 92 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 93 8 H 1S 0.00000 0.00001 0.00001 -0.00009 0.00002 94 2S 0.00003 0.00005 0.00002 -0.00051 0.00061 95 9 H 1S 0.00000 0.00000 0.00000 0.00004 -0.00006 96 2S -0.00001 -0.00001 0.00000 0.00046 -0.00040 97 10 H 1S 0.00000 0.00001 0.00000 -0.00007 0.00004 98 2S 0.00001 0.00002 0.00001 -0.00040 0.00045 99 11 S 1S 0.99612 0.00001 0.00001 -0.00001 0.00000 100 2S 0.01485 -0.00006 -0.00006 -0.00007 -0.00002 101 2PX -0.00005 0.00000 0.00001 -0.00003 -0.00002 102 2PY 0.00003 -0.00002 0.00002 -0.00002 0.00001 103 2PZ -0.00006 -0.00002 -0.00001 0.00005 0.00002 104 3S -0.02420 0.00056 0.00060 -0.00031 -0.00018 105 3PX 0.00008 -0.00002 -0.00013 0.00023 0.00011 106 3PY -0.00001 0.00030 -0.00025 0.00013 -0.00006 107 3PZ -0.00003 0.00008 -0.00007 -0.00036 -0.00013 108 4S 0.00282 -0.00226 -0.00232 0.00257 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4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 178 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 182 18 H 1S 0.00000 0.00000 -0.00002 0.00047 0.00000 183 2S 0.00001 -0.00001 0.00070 0.00397 -0.00001 184 19 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 185 2S 0.00000 0.00000 0.00001 -0.00007 0.00000 166 167 168 169 170 166 2S 0.12266 167 17 C 1S 0.00000 2.05420 168 2S 0.00000 -0.01350 0.31658 169 2PX 0.00000 0.00000 0.00000 0.38335 170 2PY 0.00001 0.00000 0.00000 0.00000 0.41504 171 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 3S 0.00007 -0.03570 0.25785 0.00000 0.00000 173 3PX -0.00006 0.00000 0.00000 0.12721 0.00000 174 3PY 0.00018 0.00000 0.00000 0.00000 0.09863 175 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 176 4XX 0.00000 -0.00119 -0.00526 0.00000 0.00000 177 4YY 0.00000 -0.00163 0.00275 0.00000 0.00000 178 4ZZ 0.00000 -0.00118 -0.00573 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00000 -0.00203 0.03239 0.02557 0.06433 183 2S -0.00012 -0.00099 0.01445 0.01361 0.03668 184 19 H 1S 0.00000 -0.00201 0.03256 0.00384 0.07289 185 2S 0.00000 -0.00118 0.01657 0.00188 0.04182 171 172 173 174 175 171 2PZ 0.37177 172 3S 0.00000 0.39078 173 3PX 0.00000 0.00000 0.14838 174 3PY 0.00000 0.00000 0.00000 0.07987 175 3PZ 0.13152 0.00000 0.00000 0.00000 0.16388 176 4XX 0.00000 -0.00430 0.00000 0.00000 0.00000 177 4YY 0.00000 0.00056 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00353 0.00000 0.00000 0.00000 179 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S 0.00916 0.03440 0.01587 0.03518 0.00601 183 2S 0.00550 0.00147 0.01192 0.03062 0.00613 184 19 H 1S 0.02132 0.03446 0.00268 0.04017 0.01335 185 2S 0.01260 0.00850 0.00167 0.03453 0.01269 176 177 178 179 180 176 4XX 0.00096 177 4YY -0.00010 0.00122 178 4ZZ 0.00000 -0.00004 0.00074 179 4XY 0.00000 0.00000 0.00000 0.00090 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00057 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 18 H 1S -0.00040 0.00243 -0.00086 0.00277 0.00021 183 2S 0.00009 0.00188 -0.00123 0.00054 0.00001 184 19 H 1S -0.00097 0.00349 -0.00046 0.00054 0.00001 185 2S -0.00172 0.00276 -0.00020 0.00015 -0.00002 181 182 183 184 185 181 4YZ 0.00090 182 18 H 1S 0.00115 0.21374 183 2S 0.00027 0.09834 0.12234 184 19 H 1S 0.00264 -0.00051 -0.00738 0.21283 185 2S 0.00053 -0.00747 -0.02119 0.10001 0.12382 Gross orbital populations: 1 1 1 C 1S 1.99208 2 2S 0.71695 3 2PX 0.68113 4 2PY 0.72808 5 2PZ 0.65456 6 3S 0.47493 7 3PX 0.17331 8 3PY 0.14325 9 3PZ 0.23403 10 4XX -0.00659 11 4YY -0.00048 12 4ZZ -0.01139 13 4XY 0.01040 14 4XZ 0.00586 15 4YZ 0.00915 16 2 C 1S 1.99193 17 2S 0.71465 18 2PX 0.69528 19 2PY 0.74291 20 2PZ 0.64134 21 3S 0.45669 22 3PX 0.20016 23 3PY 0.09354 24 3PZ 0.27429 25 4XX -0.00627 26 4YY 0.00222 27 4ZZ -0.01315 28 4XY 0.00922 29 4XZ 0.00640 30 4YZ 0.00885 31 3 H 1S 0.53252 32 2S 0.32846 33 4 C 1S 1.99189 34 2S 0.71083 35 2PX 0.69500 36 2PY 0.72418 37 2PZ 0.65759 38 3S 0.51502 39 3PX 0.28115 40 3PY 0.23969 41 3PZ 0.33323 42 4XX -0.00734 43 4YY 0.00706 44 4ZZ -0.01138 45 4XY 0.00883 46 4XZ 0.00526 47 4YZ 0.00811 48 5 C 1S 1.99191 49 2S 0.71272 50 2PX 0.67810 51 2PY 0.75907 52 2PZ 0.63144 53 3S 0.52118 54 3PX 0.28570 55 3PY 0.23035 56 3PZ 0.34086 57 4XX -0.00742 58 4YY 0.00861 59 4ZZ -0.01272 60 4XY 0.00783 61 4XZ 0.00589 62 4YZ 0.00870 63 6 C 1S 1.99189 64 2S 0.71005 65 2PX 0.68897 66 2PY 0.74792 67 2PZ 0.64068 68 3S 0.51653 69 3PX 0.30505 70 3PY 0.18302 71 3PZ 0.33946 72 4XX -0.00172 73 4YY -0.00044 74 4ZZ -0.01096 75 4XY 0.00836 76 4XZ 0.00704 77 4YZ 0.00782 78 7 C 1S 1.99191 79 2S 0.71409 80 2PX 0.69116 81 2PY 0.73541 82 2PZ 0.63983 83 3S 0.52137 84 3PX 0.28020 85 3PY 0.22711 86 3PZ 0.31264 87 4XX -0.00589 88 4YY 0.00701 89 4ZZ -0.01296 90 4XY 0.01068 91 4XZ 0.00507 92 4YZ 0.00652 93 8 H 1S 0.53255 94 2S 0.32817 95 9 H 1S 0.53209 96 2S 0.32761 97 10 H 1S 0.53233 98 2S 0.32462 99 11 S 1S 1.99865 100 2S 1.98946 101 2PX 1.98869 102 2PY 1.98784 103 2PZ 1.98921 104 3S 1.47372 105 3PX 0.83455 106 3PY 0.79278 107 3PZ 0.91416 108 4S 0.45694 109 4PX 0.25151 110 4PY 0.07247 111 4PZ 0.16835 112 5XX 0.00068 113 5YY 0.05904 114 5ZZ 0.01666 115 5XY 0.07964 116 5XZ 0.02624 117 5YZ 0.10653 118 12 O 1S 1.99283 119 2S 0.93813 120 2PX 0.90386 121 2PY 0.95616 122 2PZ 0.96513 123 3S 0.98003 124 3PX 0.60252 125 3PY 0.55826 126 3PZ 0.55144 127 4XX -0.00444 128 4YY 0.00187 129 4ZZ 0.00235 130 4XY 0.00500 131 4XZ 0.00493 132 4YZ 0.00741 133 13 O 1S 1.99282 134 2S 0.93696 135 2PX 0.90816 136 2PY 0.88838 137 2PZ 1.02559 138 3S 0.98568 139 3PX 0.63938 140 3PY 0.41011 141 3PZ 0.67777 142 4XX -0.00818 143 4YY 0.01577 144 4ZZ -0.00930 145 4XY 0.00904 146 4XZ 0.00064 147 4YZ 0.00780 148 14 C 1S 1.99179 149 2S 0.71330 150 2PX 0.67814 151 2PY 0.74076 152 2PZ 0.62133 153 3S 0.62588 154 3PX 0.33147 155 3PY 0.29100 156 3PZ 0.37703 157 4XX -0.00204 158 4YY 0.00534 159 4ZZ -0.01041 160 4XY 0.00643 161 4XZ 0.00629 162 4YZ 0.00738 163 15 H 1S 0.52860 164 2S 0.29827 165 16 H 1S 0.52843 166 2S 0.30895 167 17 C 1S 1.99196 168 2S 0.69838 169 2PX 0.67218 170 2PY 0.73409 171 2PZ 0.64792 172 3S 0.66641 173 3PX 0.36027 174 3PY 0.32690 175 3PZ 0.38807 176 4XX -0.00841 177 4YY 0.01079 178 4ZZ -0.01090 179 4XY 0.00708 180 4XZ 0.00505 181 4YZ 0.00697 182 18 H 1S 0.52785 183 2S 0.29926 184 19 H 1S 0.52650 185 2S 0.30768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.654195 0.408904 -0.041612 0.422306 -0.015635 -0.034768 2 C 0.408904 4.637171 0.004456 -0.012772 0.411422 -0.014912 3 H -0.041612 0.004456 0.586199 0.357923 0.000299 0.004568 4 C 0.422306 -0.012772 0.357923 5.018095 -0.059824 -0.024319 5 C -0.015635 0.411422 0.000299 -0.059824 5.023795 0.572756 6 C -0.034768 -0.014912 0.004568 -0.024319 0.572756 4.900262 7 C -0.011504 -0.034239 -0.042026 0.569355 -0.022489 0.447663 8 H 0.004404 -0.041275 0.000016 0.000324 0.356819 -0.042429 9 H 0.000753 0.003499 -0.000174 0.004318 -0.036137 0.358233 10 H 0.003614 0.000778 -0.006024 -0.036336 0.004408 -0.041457 11 S 0.002765 -0.002553 0.000120 -0.002386 0.000107 0.000113 12 O -0.000438 -0.000231 0.000022 0.001932 -0.000058 -0.000021 13 O -0.005415 0.003069 -0.000001 -0.000053 -0.000088 -0.000003 14 C -0.059511 0.559115 -0.000127 0.011927 -0.081810 0.008555 15 H -0.010819 -0.011849 -0.000007 -0.000139 0.005025 -0.000256 16 H 0.004213 -0.022480 0.000002 -0.000188 -0.008003 0.000221 17 C 0.523441 -0.065387 -0.009874 -0.088219 0.011886 -0.000571 18 H -0.016679 -0.008868 0.000056 0.004840 -0.000092 0.000015 19 H -0.022928 0.004196 0.007165 -0.007676 -0.000165 0.000018 7 8 9 10 11 12 1 C -0.011504 0.004404 0.000753 0.003614 0.002765 -0.000438 2 C -0.034239 -0.041275 0.003499 0.000778 -0.002553 -0.000231 3 H -0.042026 0.000016 -0.000174 -0.006024 0.000120 0.000022 4 C 0.569355 0.000324 0.004318 -0.036336 -0.002386 0.001932 5 C -0.022489 0.356819 -0.036137 0.004408 0.000107 -0.000058 6 C 0.447663 -0.042429 0.358233 -0.041457 0.000113 -0.000021 7 C 4.889298 0.004630 -0.041348 0.357144 -0.000324 0.000087 8 H 0.004630 0.586716 -0.005890 -0.000180 0.000000 0.000000 9 H -0.041348 -0.005890 0.581149 -0.004480 0.000000 0.000000 10 H 0.357144 -0.000180 -0.004480 0.579709 -0.000001 -0.000001 11 S -0.000324 0.000000 0.000000 -0.000001 14.721070 0.250928 12 O 0.000087 0.000000 0.000000 -0.000001 0.250928 8.257865 13 O 0.000011 0.000000 0.000000 0.000000 0.217425 -0.038462 14 C -0.000605 -0.009651 -0.000222 0.000008 -0.002960 0.000076 15 H 0.000020 0.000061 0.000002 0.000000 -0.000338 0.000020 16 H 0.000022 0.007295 -0.000017 0.000000 0.000021 0.000000 17 C 0.008484 -0.000123 0.000008 -0.000223 0.031822 -0.006368 18 H -0.000249 -0.000007 0.000000 0.000003 -0.006574 0.000188 19 H 0.000214 0.000002 0.000000 -0.000016 -0.002124 -0.000044 13 14 15 16 17 18 1 C -0.005415 -0.059511 -0.010819 0.004213 0.523441 -0.016679 2 C 0.003069 0.559115 -0.011849 -0.022480 -0.065387 -0.008868 3 H -0.000001 -0.000127 -0.000007 0.000002 -0.009874 0.000056 4 C -0.000053 0.011927 -0.000139 -0.000188 -0.088219 0.004840 5 C -0.000088 -0.081810 0.005025 -0.008003 0.011886 -0.000092 6 C -0.000003 0.008555 -0.000256 0.000221 -0.000571 0.000015 7 C 0.000011 -0.000605 0.000020 0.000022 0.008484 -0.000249 8 H 0.000000 -0.009651 0.000061 0.007295 -0.000123 -0.000007 9 H 0.000000 -0.000222 0.000002 -0.000017 0.000008 0.000000 10 H 0.000000 0.000008 0.000000 0.000000 -0.000223 0.000003 11 S 0.217425 -0.002960 -0.000338 0.000021 0.031822 -0.006574 12 O -0.038462 0.000076 0.000020 0.000000 -0.006368 0.000188 13 O 8.296918 0.005140 0.004586 -0.000048 -0.003173 0.000469 14 C 0.005140 5.284190 0.344099 0.355045 -0.035379 0.005654 15 H 0.004586 0.344099 0.521544 -0.036280 0.006147 0.005126 16 H -0.000048 0.355045 -0.036280 0.537545 0.000149 -0.000117 17 C -0.003173 -0.035379 0.006147 0.000149 5.421890 0.347136 18 H 0.000469 0.005654 0.005126 -0.000117 0.347136 0.532755 19 H 0.000233 0.000146 -0.000068 0.000002 0.355106 -0.036544 19 1 C -0.022928 2 C 0.004196 3 H 0.007165 4 C -0.007676 5 C -0.000165 6 C 0.000018 7 C 0.000214 8 H 0.000002 9 H 0.000000 10 H -0.000016 11 S -0.002124 12 O -0.000044 13 O 0.000233 14 C 0.000146 15 H -0.000068 16 H 0.000002 17 C 0.355106 18 H -0.036544 19 H 0.536659 Mulliken charges: 1 1 C 0.194715 2 C 0.181957 3 H 0.139021 4 C -0.159110 5 C -0.162217 6 C -0.133668 7 C -0.124144 8 H 0.139286 9 H 0.140305 10 H 0.143055 11 S 0.792888 12 O -0.465496 13 O -0.480609 14 C -0.383688 15 H 0.173125 16 H 0.162618 17 C -0.496754 18 H 0.172889 19 H 0.165825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194715 2 C 0.181957 4 C -0.020089 5 C -0.022931 6 C 0.006637 7 C 0.018911 11 S 0.792888 12 O -0.465496 13 O -0.480609 14 C -0.047945 17 C -0.158040 APT charges: 1 1 C 0.195461 2 C -0.039954 3 H 0.021307 4 C -0.137162 5 C -0.000817 6 C -0.038043 7 C 0.152659 8 H 0.019630 9 H 0.017236 10 H 0.018222 11 S 0.902565 12 O -0.465445 13 O -0.428167 14 C -0.048791 15 H 0.058515 16 H 0.039144 17 C -0.377438 18 H 0.055142 19 H 0.055938 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.195461 2 C -0.039954 4 C -0.115856 5 C 0.018813 6 C -0.020807 7 C 0.170881 11 S 0.902565 12 O -0.465445 13 O -0.428167 14 C 0.048867 17 C -0.266358 Electronic spatial extent (au): = 1978.6749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0448 Y= 0.2176 Z= 2.1130 Tot= 2.9484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1514 YY= -66.6753 ZZ= -70.8986 XY= 0.0288 XZ= 7.9339 YZ= -2.9831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7571 YY= 1.2331 ZZ= -2.9902 XY= 0.0288 XZ= 7.9339 YZ= -2.9831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.1725 YYY= 4.7215 ZZZ= -3.8033 XYY= -7.5781 XXY= -12.1331 XXZ= -10.5214 XZZ= 7.3786 YZZ= 1.0000 YYZ= 2.8232 XYZ= 1.0182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1487.5152 YYYY= -594.7203 ZZZZ= -386.5972 XXXY= -2.0883 XXXZ= 34.6813 YYYX= 7.3529 YYYZ= -14.8516 ZZZX= 4.0890 ZZZY= -3.6160 XXYY= -365.6833 XXZZ= -319.1288 YYZZ= -167.5761 XXYZ= 0.6524 YYXZ= 16.6011 ZZXY= 2.2518 N-N= 6.692530374976D+02 E-N=-3.355165021082D+03 KE= 8.524635751328D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.040339 120.980980 2 O -19.166839 29.030325 3 O -19.163055 29.030617 4 O -10.224372 15.882497 5 O -10.217314 15.881174 6 O -10.208005 15.880018 7 O -10.207548 15.879371 8 O -10.204964 15.880893 9 O -10.204549 15.878269 10 O -10.202412 15.880966 11 O -10.202171 15.882902 12 O -8.079663 18.518159 13 O -6.043632 17.500070 14 O -6.043088 17.526163 15 O -6.038308 17.523353 16 O -1.090145 2.749167 17 O -0.999192 2.942667 18 O -0.870723 1.483871 19 O -0.793441 1.561674 20 O -0.784646 1.582270 21 O -0.711217 1.623312 22 O -0.661763 1.456676 23 O -0.608437 2.829297 24 O -0.603924 1.519583 25 O -0.576072 1.514951 26 O -0.514597 1.078609 27 O -0.496203 1.165609 28 O -0.478767 1.376233 29 O -0.452056 1.971467 30 O -0.450056 2.465021 31 O -0.445979 2.079448 32 O -0.435488 1.271062 33 O -0.431414 1.417917 34 O -0.418898 1.183926 35 O -0.401952 1.292980 36 O -0.383423 1.048786 37 O -0.362473 1.493172 38 O -0.347222 1.387423 39 O -0.325598 2.159310 40 O -0.311127 2.357967 41 O -0.305084 1.554654 42 O -0.291884 1.197371 43 O -0.282091 1.997010 44 O -0.206499 1.314595 45 V -0.100384 1.972901 46 V -0.070586 1.905073 47 V 0.012691 1.392343 48 V 0.032555 1.519576 49 V 0.083545 2.338333 50 V 0.088732 1.033929 51 V 0.090864 1.576314 52 V 0.104944 1.123384 53 V 0.112992 1.146706 54 V 0.147583 1.189528 55 V 0.159085 1.630947 56 V 0.161556 1.206461 57 V 0.170969 1.173966 58 V 0.191620 1.256014 59 V 0.204372 1.310452 60 V 0.234229 1.803799 61 V 0.273662 1.584285 62 V 0.285013 1.996838 63 V 0.310779 1.519993 64 V 0.318898 1.653533 65 V 0.338652 1.728919 66 V 0.354260 2.268661 67 V 0.378293 2.152314 68 V 0.406110 1.938606 69 V 0.432221 2.674210 70 V 0.475806 2.041641 71 V 0.479117 2.509534 72 V 0.487280 1.786788 73 V 0.511433 1.928008 74 V 0.518584 2.081960 75 V 0.550590 2.081421 76 V 0.558897 2.154238 77 V 0.575587 2.199301 78 V 0.588513 1.680076 79 V 0.601110 2.265382 80 V 0.608729 2.232531 81 V 0.619948 2.082588 82 V 0.628155 2.179650 83 V 0.637995 2.346115 84 V 0.647183 2.401180 85 V 0.652356 2.301417 86 V 0.678702 2.465960 87 V 0.680043 2.561604 88 V 0.702824 2.366908 89 V 0.758692 2.405617 90 V 0.795773 2.668549 91 V 0.805997 2.426437 92 V 0.811871 2.683858 93 V 0.814285 2.520142 94 V 0.821116 2.812008 95 V 0.834199 2.746288 96 V 0.840165 2.697957 97 V 0.849335 2.630213 98 V 0.864913 2.622030 99 V 0.892740 2.586727 100 V 0.927474 2.686840 101 V 0.932457 2.691949 102 V 0.949752 2.472675 103 V 0.967564 2.757572 104 V 0.979589 2.550763 105 V 0.998017 2.907005 106 V 1.002755 2.920865 107 V 1.026784 3.104568 108 V 1.033409 2.725090 109 V 1.050988 2.962763 110 V 1.073991 2.660743 111 V 1.096391 2.393750 112 V 1.110920 2.714541 113 V 1.146025 2.791905 114 V 1.165564 2.762997 115 V 1.184264 2.990616 116 V 1.214173 3.216288 117 V 1.235452 2.564840 118 V 1.263732 2.541469 119 V 1.284337 2.578236 120 V 1.311907 2.710837 121 V 1.337929 2.593690 122 V 1.374715 2.568959 123 V 1.421899 2.605053 124 V 1.443395 2.575596 125 V 1.469088 2.636190 126 V 1.480018 2.704814 127 V 1.490160 2.707873 128 V 1.527450 2.763358 129 V 1.607745 2.810230 130 V 1.664235 2.849141 131 V 1.699966 2.961230 132 V 1.725820 3.161243 133 V 1.736409 2.958873 134 V 1.785522 2.818493 135 V 1.793342 2.842280 136 V 1.804777 2.881528 137 V 1.816656 2.925834 138 V 1.849693 3.012059 139 V 1.868511 3.249015 140 V 1.880968 3.079107 141 V 1.885669 3.162730 142 V 1.916340 3.374207 143 V 1.959836 3.456709 144 V 1.965290 3.491523 145 V 1.968910 3.460576 146 V 2.025205 3.358115 147 V 2.037183 3.256443 148 V 2.048452 3.335773 149 V 2.076109 3.438236 150 V 2.117516 3.507091 151 V 2.163526 3.569437 152 V 2.195483 3.574934 153 V 2.196101 3.442567 154 V 2.228777 3.641688 155 V 2.250816 3.512209 156 V 2.286716 3.558991 157 V 2.307325 3.778742 158 V 2.329791 3.605113 159 V 2.342647 3.773419 160 V 2.371533 3.829957 161 V 2.509121 4.037573 162 V 2.522824 4.006939 163 V 2.597911 4.104191 164 V 2.607938 3.918906 165 V 2.645575 4.450213 166 V 2.704360 4.463942 167 V 2.712743 4.799107 168 V 2.769495 4.570875 169 V 2.797105 4.985320 170 V 2.811909 4.629538 171 V 2.821940 4.646149 172 V 2.955412 4.795728 173 V 3.154124 4.957304 174 V 3.363141 5.211305 175 V 3.641781 10.014319 176 V 3.737844 10.184821 177 V 3.939404 12.725579 178 V 4.070958 10.184780 179 V 4.108388 10.181232 180 V 4.137053 10.169764 181 V 4.175625 10.095492 182 V 4.254973 10.392234 183 V 4.369442 10.243000 184 V 4.393584 10.153558 185 V 4.706829 10.436730 Total kinetic energy from orbitals= 8.524635751328D+02 Exact polarizability: 152.251 2.999 124.763 18.966 -6.266 82.708 Approx polarizability: 257.903 10.444 256.930 42.296 -9.735 148.349 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 --- -2.6463 -1.1083 -0.0008 0.0010 0.0019 1.9910 Low frequencies --- 35.1999 42.8846 65.4941 Diagonal vibrational polarizability: 61.6081577 39.9218793 19.0037349 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 -- 35.1972 42.8820 65.4937 Red. masses -- 6.8784 7.5355 5.9376 Frc consts -- 0.0050 0.0082 0.0150 IR Inten -- 0.8622 0.8505 1.5044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.08 0.03 0.03 -0.04 -0.04 0.07 2 6 -0.09 0.04 0.03 0.03 0.05 0.09 0.06 -0.03 0.03 3 1 0.12 -0.06 -0.31 0.25 -0.03 -0.18 -0.31 0.04 0.26 4 6 0.03 -0.02 -0.18 0.20 -0.01 -0.11 -0.17 0.03 0.15 5 6 -0.21 0.10 0.17 0.07 0.04 0.05 0.18 -0.02 -0.12 6 6 -0.19 0.10 0.12 0.18 0.00 -0.09 0.09 0.03 -0.10 7 6 -0.06 0.03 -0.07 0.25 -0.03 -0.18 -0.11 0.06 0.07 8 1 -0.29 0.15 0.30 0.02 0.06 0.11 0.31 -0.03 -0.22 9 1 -0.26 0.15 0.22 0.21 -0.02 -0.13 0.17 0.05 -0.19 10 1 -0.03 0.03 -0.12 0.35 -0.06 -0.30 -0.20 0.11 0.12 11 16 0.11 0.03 0.05 -0.12 0.01 -0.01 0.01 0.07 -0.05 12 8 0.30 -0.20 0.18 -0.23 -0.16 0.21 0.25 -0.09 -0.01 13 8 -0.04 -0.04 -0.18 -0.22 -0.04 -0.21 -0.30 0.04 -0.12 14 6 -0.05 0.02 -0.01 -0.01 0.07 0.15 0.05 -0.03 0.14 15 1 0.07 -0.05 -0.16 -0.02 0.07 0.17 -0.08 -0.01 0.31 16 1 -0.13 0.06 0.09 -0.03 0.09 0.20 0.14 -0.03 0.08 17 6 -0.02 -0.03 -0.09 0.05 0.05 0.07 -0.01 -0.11 0.03 18 1 -0.09 -0.02 0.01 -0.03 0.06 0.15 0.10 -0.15 -0.03 19 1 0.03 -0.06 -0.17 0.09 0.03 0.02 -0.08 -0.11 0.05 4 5 6 A A A Frequencies -- 93.6853 127.9906 149.8700 Red. masses -- 6.2840 6.5849 5.2680 Frc consts -- 0.0325 0.0636 0.0697 IR Inten -- 8.0301 9.5088 4.2091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.11 -0.09 -0.08 0.09 0.02 -0.04 -0.08 2 6 -0.13 0.09 0.10 0.03 -0.07 0.03 -0.02 -0.02 -0.01 3 1 -0.03 0.07 0.12 -0.14 -0.09 -0.01 -0.14 0.01 0.09 4 6 -0.03 0.05 0.07 -0.09 -0.07 -0.01 -0.09 0.00 0.04 5 6 -0.05 0.00 -0.02 0.02 -0.01 0.03 0.04 -0.04 -0.10 6 6 0.07 -0.05 -0.10 -0.01 0.02 -0.01 -0.01 -0.01 -0.05 7 6 0.07 -0.03 -0.04 -0.06 -0.01 -0.05 -0.12 0.02 0.07 8 1 -0.06 -0.02 -0.04 0.07 0.02 0.04 0.10 -0.05 -0.16 9 1 0.15 -0.12 -0.20 0.00 0.07 -0.03 0.02 -0.01 -0.09 10 1 0.14 -0.06 -0.09 -0.07 0.01 -0.10 -0.20 0.06 0.17 11 16 0.10 -0.10 -0.11 0.09 0.12 -0.07 0.07 0.04 0.02 12 8 0.10 -0.06 -0.13 -0.14 0.05 0.13 -0.17 -0.01 0.20 13 8 0.17 -0.10 -0.06 0.20 0.08 -0.23 0.19 0.03 -0.10 14 6 -0.26 0.15 0.20 0.16 -0.15 -0.06 -0.17 0.05 0.18 15 1 -0.30 0.20 0.25 0.22 -0.23 -0.13 -0.26 0.09 0.31 16 1 -0.31 0.16 0.23 0.23 -0.14 -0.07 -0.19 0.08 0.24 17 6 -0.15 0.13 0.17 -0.25 -0.07 0.27 0.16 -0.10 -0.24 18 1 -0.10 0.13 0.08 -0.30 -0.07 0.34 0.22 -0.12 -0.28 19 1 -0.14 0.15 0.19 -0.25 -0.09 0.24 0.17 -0.11 -0.26 7 8 9 A A A Frequencies -- 235.1881 259.2147 380.9278 Red. masses -- 12.6935 4.1292 2.6807 Frc consts -- 0.4137 0.1635 0.2292 IR Inten -- 29.1254 4.2618 2.2606 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.09 0.09 -0.04 -0.12 0.05 0.01 0.03 2 6 0.06 -0.01 -0.13 0.12 -0.04 -0.13 0.05 0.04 0.02 3 1 0.13 -0.03 -0.19 0.21 -0.08 -0.23 0.01 0.04 0.00 4 6 0.08 -0.01 -0.12 0.14 -0.06 -0.15 0.01 0.04 0.00 5 6 0.04 -0.02 -0.10 0.13 -0.05 -0.14 0.04 -0.02 0.03 6 6 -0.10 0.04 0.09 -0.08 0.03 0.14 0.02 0.01 0.01 7 6 -0.06 0.03 0.05 -0.08 0.02 0.12 0.01 0.02 0.01 8 1 0.05 -0.03 -0.13 0.18 -0.08 -0.22 0.04 -0.02 0.02 9 1 -0.20 0.07 0.21 -0.20 0.08 0.28 0.03 0.03 0.00 10 1 -0.11 0.05 0.13 -0.18 0.06 0.25 0.01 0.01 0.03 11 16 0.39 -0.05 -0.15 -0.10 0.01 0.03 -0.01 0.01 0.00 12 8 -0.27 -0.01 0.14 0.06 0.00 -0.04 0.00 0.00 0.00 13 8 -0.38 0.00 0.29 0.06 -0.01 -0.06 0.01 0.00 -0.01 14 6 -0.07 0.05 -0.01 -0.06 0.05 0.13 -0.12 0.16 -0.16 15 1 -0.16 0.12 0.11 -0.16 0.09 0.26 -0.09 0.40 -0.25 16 1 -0.10 0.05 0.00 -0.12 0.10 0.23 -0.34 0.02 -0.28 17 6 -0.11 0.05 0.11 -0.11 0.04 0.13 -0.01 -0.25 0.08 18 1 -0.11 0.05 0.10 -0.20 0.08 0.19 0.13 -0.39 0.24 19 1 -0.21 0.07 0.21 -0.15 0.07 0.18 -0.18 -0.39 -0.09 10 11 12 A A A Frequencies -- 422.4407 448.9302 458.1020 Red. masses -- 2.5628 2.2407 2.8285 Frc consts -- 0.2695 0.2661 0.3497 IR Inten -- 1.2425 0.7716 4.7861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 -0.06 -0.08 0.03 0.12 -0.07 0.05 0.16 2 6 -0.05 0.14 -0.06 0.06 -0.04 -0.08 -0.17 0.02 0.16 3 1 0.18 0.14 0.07 0.04 -0.01 -0.07 0.29 -0.09 -0.40 4 6 0.05 0.07 0.01 -0.05 0.03 0.06 0.12 0.01 -0.12 5 6 -0.07 -0.01 -0.06 0.05 -0.03 -0.07 0.04 -0.03 -0.12 6 6 0.01 -0.10 0.04 -0.12 0.04 0.13 -0.07 0.03 -0.01 7 6 0.04 -0.08 0.06 0.10 -0.03 -0.13 -0.04 0.08 0.07 8 1 -0.17 -0.09 -0.14 0.00 0.00 0.00 0.31 -0.10 -0.39 9 1 0.00 -0.17 0.06 -0.30 0.11 0.35 0.05 -0.05 -0.16 10 1 0.10 -0.12 0.10 0.32 -0.11 -0.40 0.03 0.04 0.03 11 16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 12 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 13 8 0.00 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 14 6 0.13 0.03 0.08 -0.01 0.00 0.01 -0.01 -0.08 -0.04 15 1 0.08 -0.26 0.20 -0.27 0.14 0.34 -0.06 -0.07 0.04 16 1 0.41 0.17 0.15 0.15 -0.08 -0.19 0.21 -0.18 -0.29 17 6 -0.09 -0.12 -0.05 0.03 -0.02 -0.02 0.08 -0.01 0.01 18 1 0.05 -0.30 0.18 0.23 -0.07 -0.21 0.01 -0.02 0.14 19 1 -0.28 -0.27 -0.25 -0.04 0.01 0.07 0.22 -0.09 -0.20 13 14 15 A A A Frequencies -- 492.0186 502.6751 594.4874 Red. masses -- 5.9291 8.8510 6.4068 Frc consts -- 0.8457 1.3177 1.3341 IR Inten -- 11.8993 14.9050 1.1300 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.03 0.02 -0.17 -0.01 -0.01 0.12 0.10 0.05 2 6 -0.04 -0.13 -0.13 0.04 0.12 0.11 0.14 0.06 0.09 3 1 -0.13 0.14 0.13 0.13 -0.11 -0.12 -0.13 0.22 -0.18 4 6 0.05 0.17 0.07 -0.06 -0.13 -0.04 -0.12 0.22 -0.19 5 6 -0.16 0.02 -0.08 0.15 -0.02 0.05 0.02 -0.29 0.13 6 6 -0.12 0.02 -0.13 0.09 -0.02 0.14 -0.20 -0.16 -0.13 7 6 0.10 0.16 -0.01 -0.08 -0.15 -0.01 -0.23 -0.12 -0.13 8 1 -0.17 0.11 0.10 0.15 -0.12 -0.11 -0.01 -0.28 0.16 9 1 -0.20 -0.10 -0.02 0.15 0.10 0.07 -0.16 0.12 -0.19 10 1 0.15 0.10 0.13 -0.07 -0.12 -0.19 -0.08 -0.26 0.08 11 16 0.05 -0.04 0.11 0.11 -0.07 0.18 0.00 0.00 0.00 12 8 -0.02 0.20 -0.07 -0.05 0.34 -0.10 0.00 0.00 0.00 13 8 -0.08 -0.12 -0.17 -0.14 -0.21 -0.26 0.00 0.00 0.00 14 6 -0.07 -0.16 0.04 0.06 0.16 -0.02 0.13 0.11 0.06 15 1 -0.07 -0.37 0.07 0.05 0.33 -0.03 0.11 0.11 0.09 16 1 -0.02 -0.01 0.25 0.03 0.03 -0.20 0.17 0.12 0.04 17 6 0.11 -0.07 0.14 -0.09 0.04 -0.15 0.14 0.06 0.10 18 1 0.20 -0.18 0.29 -0.18 0.13 -0.25 0.13 0.08 0.08 19 1 -0.13 -0.13 0.13 0.03 0.11 -0.08 0.15 0.08 0.14 16 17 18 A A A Frequencies -- 653.6710 704.2183 735.9569 Red. masses -- 1.1203 1.1443 4.0407 Frc consts -- 0.2820 0.3343 1.2895 IR Inten -- 16.2663 7.3431 2.3542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 0.00 -0.06 0.12 -0.12 2 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.16 0.07 3 1 0.09 -0.03 -0.12 0.22 -0.09 -0.27 0.16 0.32 0.01 4 6 -0.03 0.02 0.04 0.01 -0.01 -0.01 0.03 0.24 -0.03 5 6 0.02 -0.01 -0.03 -0.05 0.02 0.04 0.15 -0.11 0.16 6 6 -0.05 0.01 0.05 0.02 -0.01 -0.03 0.06 0.01 0.05 7 6 0.01 -0.01 -0.02 -0.04 0.01 0.05 0.04 0.05 0.01 8 1 0.22 -0.09 -0.28 0.03 -0.01 -0.07 0.29 -0.06 0.19 9 1 0.08 -0.03 -0.11 0.16 -0.07 -0.21 0.11 0.15 -0.02 10 1 0.17 -0.07 -0.21 0.09 -0.03 -0.11 0.16 -0.02 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.09 -0.18 0.00 15 1 0.36 -0.19 -0.45 -0.07 0.03 0.10 -0.11 -0.01 -0.01 16 1 -0.35 0.19 0.45 0.06 -0.01 -0.05 -0.24 -0.31 -0.10 17 6 0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.14 0.03 -0.14 18 1 0.03 -0.01 -0.03 0.38 -0.09 -0.44 -0.07 -0.06 -0.02 19 1 -0.03 0.00 0.03 -0.38 0.14 0.47 -0.45 -0.02 -0.12 19 20 21 A A A Frequencies -- 757.6787 808.6232 856.3754 Red. masses -- 3.0135 1.3022 1.4285 Frc consts -- 1.0193 0.5017 0.6172 IR Inten -- 0.6699 12.6865 2.8207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.07 0.20 -0.04 0.02 0.05 -0.05 0.02 0.06 2 6 0.15 -0.08 -0.18 -0.04 0.02 0.06 0.03 -0.02 -0.05 3 1 0.29 -0.09 -0.34 -0.12 0.05 0.15 -0.35 0.13 0.42 4 6 0.04 -0.01 -0.06 0.04 -0.01 -0.05 0.06 -0.02 -0.08 5 6 -0.02 0.01 0.05 0.05 -0.02 -0.07 -0.04 0.02 0.06 6 6 0.09 -0.03 -0.10 0.03 -0.01 -0.03 -0.03 0.02 0.06 7 6 -0.08 0.03 0.10 0.02 -0.01 -0.02 0.04 -0.02 -0.06 8 1 -0.25 0.11 0.35 -0.19 0.08 0.24 0.27 -0.11 -0.34 9 1 -0.01 0.02 0.03 -0.32 0.12 0.40 0.22 -0.07 -0.26 10 1 -0.02 0.01 0.03 -0.23 0.08 0.30 -0.26 0.09 0.30 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 15 1 0.01 -0.01 -0.02 0.21 -0.10 -0.27 -0.08 0.01 0.10 16 1 -0.27 0.12 0.32 -0.10 0.03 0.11 -0.06 0.04 0.10 17 6 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.01 0.02 18 1 0.01 -0.02 0.06 0.25 -0.06 -0.30 0.24 -0.07 -0.22 19 1 0.27 -0.11 -0.36 -0.20 0.08 0.24 0.09 -0.03 -0.09 22 23 24 A A A Frequencies -- 875.4729 883.2822 928.7825 Red. masses -- 3.7255 1.3806 1.4102 Frc consts -- 1.6824 0.6346 0.7168 IR Inten -- 1.3564 109.8655 49.2447 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.10 0.01 -0.06 0.01 0.06 -0.01 0.01 0.01 2 6 -0.11 0.00 -0.08 0.02 -0.01 -0.03 0.05 -0.02 -0.06 3 1 0.04 0.07 -0.05 -0.07 0.01 0.08 -0.04 0.02 0.05 4 6 -0.09 0.02 -0.07 0.02 -0.01 -0.02 0.01 0.00 -0.01 5 6 0.05 0.11 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.21 0.03 0.14 -0.01 0.00 0.01 -0.01 0.01 0.02 7 6 -0.15 -0.20 -0.06 0.01 0.00 -0.02 0.00 0.00 0.00 8 1 -0.06 0.05 -0.04 0.04 -0.03 -0.08 -0.02 0.01 0.04 9 1 0.19 0.25 0.15 0.04 -0.04 -0.05 0.11 -0.03 -0.13 10 1 -0.27 -0.10 -0.20 -0.09 0.04 0.11 0.02 -0.01 -0.02 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 -0.11 -0.10 -0.05 0.00 0.02 0.01 -0.10 0.05 0.13 15 1 -0.15 -0.43 0.05 0.01 0.02 0.00 0.38 -0.21 -0.49 16 1 0.09 0.05 0.08 0.01 0.01 -0.01 0.42 -0.22 -0.52 17 6 0.14 0.05 0.09 0.10 -0.04 -0.10 0.00 0.00 0.01 18 1 0.28 -0.14 0.35 -0.48 0.12 0.46 0.05 -0.01 -0.04 19 1 -0.16 -0.05 0.03 -0.45 0.15 0.48 0.03 -0.02 -0.04 25 26 27 A A A Frequencies -- 975.7093 977.2913 980.4927 Red. masses -- 1.3092 1.8668 1.9969 Frc consts -- 0.7343 1.0505 1.1311 IR Inten -- 1.9024 1.1713 1.9905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 -0.07 0.01 -0.01 -0.04 0.01 2 6 -0.02 0.01 0.01 -0.05 0.04 -0.05 0.03 -0.02 0.02 3 1 -0.28 0.10 0.32 -0.12 -0.01 -0.15 0.06 0.23 0.00 4 6 0.04 -0.01 -0.06 -0.03 0.08 -0.03 -0.02 0.16 -0.06 5 6 0.06 -0.03 -0.07 0.03 -0.08 0.06 -0.07 0.12 -0.09 6 6 -0.04 0.01 0.07 0.09 -0.05 0.07 0.06 -0.03 0.06 7 6 -0.04 0.02 0.05 0.03 0.12 -0.02 -0.02 -0.07 0.01 8 1 -0.36 0.13 0.44 -0.03 -0.18 -0.06 -0.17 0.04 -0.17 9 1 0.30 -0.12 -0.36 0.03 -0.04 0.15 0.05 -0.18 0.08 10 1 0.26 -0.08 -0.33 0.00 0.15 -0.02 0.07 -0.14 0.07 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.02 -0.06 0.04 -0.06 0.04 -0.05 0.06 15 1 -0.04 -0.02 0.04 -0.10 -0.44 0.08 0.08 0.38 -0.08 16 1 -0.04 0.06 0.10 0.34 0.31 0.13 -0.28 -0.28 -0.12 17 6 0.00 -0.01 0.00 -0.02 -0.08 0.01 0.00 -0.09 0.03 18 1 -0.02 0.01 -0.02 -0.26 0.18 -0.26 -0.29 0.20 -0.27 19 1 -0.01 0.02 0.06 0.36 0.12 0.21 0.38 0.11 0.22 28 29 30 A A A Frequencies -- 998.5009 1039.8251 1089.8767 Red. masses -- 1.2991 1.7430 16.3745 Frc consts -- 0.7631 1.1104 11.4597 IR Inten -- 0.1545 3.6323 113.2738 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 0.01 0.03 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 3 1 0.29 -0.10 -0.35 0.29 0.17 0.19 -0.11 -0.05 -0.07 4 6 -0.05 0.02 0.05 0.06 0.02 0.04 -0.03 0.01 -0.02 5 6 0.04 -0.02 -0.05 0.05 0.05 0.02 -0.02 -0.02 -0.01 6 6 -0.05 0.02 0.07 -0.08 0.09 -0.09 0.02 0.00 0.02 7 6 0.06 -0.02 -0.08 -0.01 -0.15 0.04 0.02 0.02 0.01 8 1 -0.23 0.09 0.29 0.28 0.20 0.15 -0.07 -0.06 -0.06 9 1 0.30 -0.11 -0.37 -0.05 0.36 -0.15 0.02 -0.05 0.03 10 1 -0.37 0.14 0.46 0.16 -0.29 0.21 0.02 0.02 -0.01 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.14 -0.28 12 8 0.00 0.00 0.00 0.00 0.01 0.01 0.20 0.36 0.41 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.64 0.17 14 6 0.00 0.00 -0.01 -0.05 0.01 -0.05 0.00 -0.03 0.00 15 1 -0.02 0.00 0.02 -0.08 -0.27 0.05 -0.01 0.01 0.02 16 1 -0.01 0.01 0.02 0.19 0.18 0.08 -0.01 -0.06 -0.03 17 6 0.00 0.00 0.00 -0.02 -0.07 0.00 0.02 0.00 -0.06 18 1 0.00 0.01 -0.02 -0.22 0.13 -0.18 -0.12 0.03 0.12 19 1 0.03 0.00 0.00 0.23 0.08 0.16 -0.15 0.03 0.06 31 32 33 A A A Frequencies -- 1195.5127 1202.9204 1283.4842 Red. masses -- 1.3395 1.1027 1.8760 Frc consts -- 1.1280 0.9401 1.8208 IR Inten -- 2.5623 1.6002 16.8442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 0.00 -0.06 0.02 0.02 0.15 -0.03 2 6 -0.04 0.04 -0.05 -0.01 0.02 -0.02 -0.10 0.08 -0.11 3 1 0.22 0.07 0.16 -0.37 -0.21 -0.24 -0.41 -0.31 -0.24 4 6 0.05 -0.04 0.05 -0.02 0.02 -0.02 -0.02 -0.05 0.00 5 6 -0.01 -0.08 0.02 0.00 0.00 0.00 0.04 -0.02 0.04 6 6 0.01 0.04 -0.01 0.02 0.02 0.01 -0.01 -0.02 0.00 7 6 -0.01 0.02 -0.01 0.03 -0.01 0.03 0.02 0.00 0.02 8 1 -0.36 -0.31 -0.19 -0.23 -0.14 -0.14 0.46 0.24 0.29 9 1 0.08 0.61 -0.12 0.07 0.43 -0.07 -0.01 -0.08 0.01 10 1 -0.18 0.17 -0.20 0.41 -0.31 0.42 0.06 -0.03 0.05 11 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.04 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 14 6 0.02 -0.04 0.03 0.00 0.00 0.00 0.03 -0.05 0.04 15 1 0.04 0.13 -0.02 0.01 0.03 0.00 0.04 0.18 -0.03 16 1 -0.16 -0.17 -0.06 -0.02 -0.02 -0.01 -0.20 -0.20 -0.07 17 6 0.01 -0.04 0.02 0.00 0.03 -0.01 0.01 -0.06 0.03 18 1 -0.07 0.04 -0.06 0.05 -0.03 0.05 -0.12 0.07 -0.08 19 1 0.15 0.04 0.11 -0.11 -0.03 -0.07 0.23 0.06 0.17 34 35 36 A A A Frequencies -- 1288.6711 1336.8030 1387.9152 Red. masses -- 11.6359 2.5471 1.4504 Frc consts -- 11.3850 2.6818 1.6462 IR Inten -- 111.8935 20.7101 2.3171 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.01 0.13 0.20 0.05 -0.06 0.04 -0.06 2 6 -0.05 0.06 -0.06 0.17 -0.02 0.13 0.04 0.07 0.00 3 1 -0.30 -0.22 -0.16 -0.36 -0.29 -0.21 0.22 0.11 0.15 4 6 -0.01 -0.04 0.00 -0.01 -0.06 0.01 -0.06 -0.07 -0.02 5 6 0.02 -0.02 0.02 -0.05 0.02 -0.04 0.07 0.01 0.05 6 6 -0.01 -0.01 0.00 -0.01 0.05 -0.02 -0.02 0.05 -0.03 7 6 0.02 -0.01 0.01 0.02 -0.05 0.03 -0.01 0.04 -0.02 8 1 0.31 0.16 0.19 -0.32 -0.16 -0.21 -0.26 -0.20 -0.14 9 1 -0.01 -0.07 0.01 -0.03 -0.08 0.00 -0.08 -0.44 0.07 10 1 0.01 0.00 0.01 -0.12 0.06 -0.11 0.28 -0.20 0.28 11 16 0.07 0.35 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 -0.16 -0.31 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.02 -0.39 0.09 0.00 0.02 0.00 0.00 0.00 0.00 14 6 0.02 -0.04 0.03 -0.07 -0.04 -0.04 -0.02 -0.03 0.00 15 1 0.04 0.10 -0.03 -0.11 -0.37 0.07 -0.06 -0.27 0.07 16 1 -0.13 -0.15 -0.05 0.01 0.00 0.01 -0.22 -0.18 -0.10 17 6 0.00 -0.05 0.01 -0.07 -0.05 -0.05 0.03 -0.01 0.02 18 1 -0.08 0.05 -0.09 -0.32 0.19 -0.29 0.14 -0.12 0.17 19 1 0.13 0.05 0.13 -0.03 -0.02 -0.05 0.25 0.12 0.19 37 38 39 A A A Frequencies -- 1456.2104 1474.0136 1504.5134 Red. masses -- 2.1537 1.4360 1.7202 Frc consts -- 2.6908 1.8383 2.2942 IR Inten -- 11.3848 7.8081 5.8703 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.12 0.11 0.06 0.07 0.03 -0.06 0.00 -0.05 2 6 -0.04 0.16 -0.09 -0.07 -0.07 -0.03 -0.05 -0.07 -0.01 3 1 -0.03 -0.01 -0.02 0.21 0.09 0.14 -0.34 -0.19 -0.22 4 6 0.06 0.06 0.03 -0.04 -0.07 -0.02 0.07 0.08 0.04 5 6 0.10 0.02 0.07 0.03 -0.02 0.02 0.09 0.02 0.06 6 6 -0.04 0.03 -0.04 0.02 0.06 0.00 -0.04 0.09 -0.06 7 6 -0.04 -0.05 -0.02 -0.03 0.04 -0.04 0.02 -0.10 0.05 8 1 -0.12 -0.11 -0.06 -0.12 -0.11 -0.05 -0.33 -0.24 -0.18 9 1 -0.09 -0.35 0.03 -0.01 -0.23 0.06 -0.10 -0.32 0.02 10 1 -0.13 0.02 -0.11 0.21 -0.16 0.22 -0.23 0.09 -0.21 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.04 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 15 1 -0.03 -0.20 0.07 0.07 0.47 -0.15 0.04 0.30 -0.10 16 1 -0.30 -0.26 -0.13 0.33 0.23 0.18 0.24 0.17 0.12 17 6 -0.01 0.02 -0.02 0.01 -0.02 0.02 0.00 0.00 0.00 18 1 -0.21 0.22 -0.27 -0.21 0.21 -0.25 0.13 -0.13 0.15 19 1 -0.41 -0.22 -0.31 -0.20 -0.16 -0.16 0.18 0.10 0.14 40 41 42 A A A Frequencies -- 1590.1710 1608.5353 1641.1000 Red. masses -- 7.1800 2.4419 3.3667 Frc consts -- 10.6970 3.7225 5.3423 IR Inten -- 38.1848 52.5771 0.4472 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.07 -0.17 0.03 -0.15 -0.08 -0.04 -0.06 2 6 -0.01 0.09 -0.04 0.00 -0.08 0.03 0.15 0.23 0.03 3 1 0.15 0.32 0.04 -0.07 -0.02 -0.05 0.02 0.06 0.00 4 6 -0.27 0.02 -0.22 -0.02 0.00 -0.02 -0.06 -0.01 -0.04 5 6 -0.17 -0.28 -0.04 0.00 0.00 0.00 0.04 0.06 0.02 6 6 0.09 0.37 -0.04 -0.01 0.01 -0.01 -0.07 -0.12 -0.02 7 6 0.27 -0.15 0.26 0.06 -0.02 0.05 0.08 0.01 0.06 8 1 0.25 -0.05 0.20 -0.04 -0.02 -0.02 0.01 0.05 -0.01 9 1 0.03 -0.23 0.09 -0.01 0.04 -0.02 -0.04 0.18 -0.08 10 1 -0.15 0.23 -0.18 -0.04 0.07 -0.05 -0.07 0.15 -0.10 11 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.02 0.04 0.08 0.00 -0.15 -0.24 -0.02 15 1 0.03 0.06 0.00 0.00 -0.29 0.12 -0.09 0.50 -0.27 16 1 -0.04 -0.05 -0.02 -0.19 -0.07 -0.11 0.46 0.16 0.29 17 6 0.00 0.03 -0.02 0.17 -0.01 0.16 0.08 0.01 0.06 18 1 0.07 -0.06 0.12 -0.21 0.44 -0.37 -0.01 0.11 -0.03 19 1 -0.02 0.03 0.00 -0.35 -0.37 -0.25 -0.11 -0.12 -0.07 43 44 45 A A A Frequencies -- 1704.7680 3182.0629 3185.9270 Red. masses -- 5.3709 1.0608 1.0823 Frc consts -- 9.1966 6.3285 6.4726 IR Inten -- 12.9901 1.0617 0.4012 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.05 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.20 0.25 0.09 -0.06 0.20 -0.11 -0.10 0.32 -0.17 4 6 -0.22 -0.05 -0.16 0.01 -0.02 0.01 0.01 -0.03 0.01 5 6 0.19 0.22 0.08 0.00 -0.01 0.00 0.01 -0.04 0.02 6 6 -0.15 -0.23 -0.04 -0.01 0.00 0.00 -0.03 0.00 -0.02 7 6 0.21 0.00 0.16 0.01 0.01 0.00 0.02 0.03 0.01 8 1 -0.30 -0.06 -0.21 -0.03 0.08 -0.05 -0.14 0.48 -0.27 9 1 -0.10 0.33 -0.17 0.07 0.00 0.06 0.36 0.01 0.28 10 1 -0.12 0.31 -0.19 -0.08 -0.13 -0.03 -0.24 -0.38 -0.08 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.09 0.01 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.04 -0.12 0.08 -0.08 -0.01 -0.06 -0.05 0.00 -0.04 16 1 -0.14 -0.03 -0.09 0.04 -0.11 0.08 0.04 -0.10 0.07 17 6 -0.05 0.00 -0.05 -0.04 0.02 -0.05 0.01 -0.01 0.02 18 1 0.00 -0.07 0.04 0.28 0.46 0.16 -0.10 -0.16 -0.06 19 1 0.07 0.09 0.04 0.14 -0.64 0.34 -0.05 0.21 -0.11 46 47 48 A A A Frequencies -- 3189.6536 3193.4016 3203.8290 Red. masses -- 1.0787 1.0708 1.0950 Frc consts -- 6.4658 6.4339 6.6223 IR Inten -- 0.1042 3.9076 28.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.14 0.45 -0.24 0.08 -0.26 0.14 -0.15 0.49 -0.27 4 6 0.01 -0.04 0.02 -0.01 0.02 -0.01 0.02 -0.04 0.03 5 6 -0.01 0.03 -0.02 0.01 -0.03 0.02 0.01 -0.03 0.02 6 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.02 7 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.01 8 1 0.11 -0.38 0.21 -0.11 0.35 -0.20 -0.10 0.34 -0.19 9 1 -0.08 0.00 -0.07 0.20 0.00 0.16 -0.36 -0.01 -0.28 10 1 -0.20 -0.33 -0.06 0.08 0.14 0.03 0.28 0.44 0.09 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 15 1 0.24 0.02 0.18 0.31 0.03 0.23 0.03 0.00 0.02 16 1 -0.14 0.41 -0.28 -0.19 0.53 -0.36 -0.01 0.04 -0.03 17 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.02 -0.03 -0.01 0.05 0.08 0.03 -0.02 -0.03 -0.01 19 1 -0.01 0.02 -0.01 0.03 -0.13 0.07 -0.01 0.03 -0.01 49 50 51 A A A Frequencies -- 3214.5031 3268.7243 3287.4904 Red. masses -- 1.0977 1.1159 1.1126 Frc consts -- 6.6826 7.0247 7.0845 IR Inten -- 22.5272 4.0840 2.6210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.08 0.25 -0.14 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 -0.29 0.16 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 0.55 0.01 0.43 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.28 0.46 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 0.02 -0.06 15 1 -0.02 0.00 -0.01 0.09 0.01 0.07 0.69 0.09 0.50 16 1 0.01 -0.03 0.02 0.02 -0.07 0.04 0.12 -0.39 0.26 17 6 0.00 0.00 0.00 0.02 0.10 0.00 0.00 -0.01 0.00 18 1 -0.01 -0.01 -0.01 -0.40 -0.63 -0.24 0.06 0.10 0.04 19 1 0.00 0.02 -0.01 0.12 -0.51 0.28 -0.01 0.06 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1171.662012609.640722961.41524 X 0.99962 0.01236 0.02457 Y -0.01141 0.99920 -0.03832 Z -0.02502 0.03803 0.99896 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07392 0.03319 0.02925 Rotational constants (GHZ): 1.54033 0.69157 0.60942 Zero-point vibrational energy 370693.2 (Joules/Mol) 88.59781 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.64 61.70 94.23 134.79 184.15 (Kelvin) 215.63 338.38 372.95 548.07 607.80 645.91 659.11 707.90 723.24 855.33 940.49 1013.21 1058.88 1090.13 1163.43 1232.13 1259.61 1270.84 1336.31 1403.83 1406.10 1410.71 1436.62 1496.07 1568.09 1720.07 1730.73 1846.65 1854.11 1923.36 1996.90 2095.16 2120.77 2164.66 2287.90 2314.32 2361.17 2452.78 4578.27 4583.83 4589.19 4594.59 4609.59 4624.95 4702.96 4729.96 Zero-point correction= 0.141190 (Hartree/Particle) Thermal correction to Energy= 0.152405 Thermal correction to Enthalpy= 0.153349 Thermal correction to Gibbs Free Energy= 0.102249 Sum of electronic and zero-point Energies= -858.060165 Sum of electronic and thermal Energies= -858.048950 Sum of electronic and thermal Enthalpies= -858.048005 Sum of electronic and thermal Free Energies= -858.099106 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.635 39.952 107.549 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.583 Vibrational 93.858 33.990 35.701 Vibration 1 0.594 1.982 5.513 Vibration 2 0.595 1.980 5.121 Vibration 3 0.597 1.971 4.284 Vibration 4 0.603 1.954 3.582 Vibration 5 0.611 1.925 2.976 Vibration 6 0.618 1.903 2.674 Vibration 7 0.655 1.787 1.839 Vibration 8 0.668 1.747 1.667 Vibration 9 0.751 1.511 1.035 Vibration 10 0.785 1.421 0.884 Vibration 11 0.808 1.363 0.799 Vibration 12 0.816 1.343 0.772 Vibration 13 0.848 1.268 0.678 Vibration 14 0.858 1.244 0.651 Vibration 15 0.952 1.044 0.459 Q Log10(Q) Ln(Q) Total Bot 0.930734D-47 -47.031175 -108.293282 Total V=0 0.815444D+18 17.911394 41.242509 Vib (Bot) 0.100931D-60 -60.995976 -140.448426 Vib (Bot) 1 0.588048D+01 0.769412 1.771638 Vib (Bot) 2 0.482383D+01 0.683392 1.573569 Vib (Bot) 3 0.315091D+01 0.498437 1.147693 Vib (Bot) 4 0.219320D+01 0.341078 0.785361 Vib (Bot) 5 0.159361D+01 0.202383 0.466003 Vib (Bot) 6 0.135302D+01 0.131303 0.302336 Vib (Bot) 7 0.835532D+00 -0.078037 -0.179687 Vib (Bot) 8 0.749597D+00 -0.125172 -0.288219 Vib (Bot) 9 0.474337D+00 -0.323913 -0.745837 Vib (Bot) 10 0.414878D+00 -0.382080 -0.879771 Vib (Bot) 11 0.382323D+00 -0.417570 -0.961491 Vib (Bot) 12 0.371871D+00 -0.429608 -0.989209 Vib (Bot) 13 0.336397D+00 -0.473148 -1.089463 Vib (Bot) 14 0.326180D+00 -0.486543 -1.120306 Vib (Bot) 15 0.252597D+00 -0.597572 -1.375960 Vib (V=0) 0.884285D+04 3.946592 9.087365 Vib (V=0) 1 0.640169D+01 0.806295 1.856563 Vib (V=0) 2 0.534968D+01 0.728328 1.677036 Vib (V=0) 3 0.369034D+01 0.567066 1.305718 Vib (V=0) 4 0.274947D+01 0.439249 1.011409 Vib (V=0) 5 0.217021D+01 0.336502 0.774824 Vib (V=0) 6 0.194245D+01 0.288349 0.663948 Vib (V=0) 7 0.147371D+01 0.168412 0.387784 Vib (V=0) 8 0.140105D+01 0.146454 0.337224 Vib (V=0) 9 0.118920D+01 0.075255 0.173280 Vib (V=0) 10 0.114971D+01 0.060589 0.139510 Vib (V=0) 11 0.112942D+01 0.052856 0.121705 Vib (V=0) 12 0.112313D+01 0.050429 0.116117 Vib (V=0) 13 0.110263D+01 0.042430 0.097698 Vib (V=0) 14 0.109699D+01 0.040201 0.092567 Vib (V=0) 15 0.106018D+01 0.025381 0.058442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.107718D+07 6.032288 13.889856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013214 -0.000002037 -0.000022034 2 6 0.000023168 -0.000002734 0.000017210 3 1 0.000004857 -0.000000852 -0.000002094 4 6 -0.000019267 0.000009897 0.000007636 5 6 -0.000003161 -0.000000746 -0.000010487 6 6 0.000001430 0.000005599 -0.000005977 7 6 -0.000000405 -0.000007084 0.000002702 8 1 -0.000003969 -0.000000230 0.000004184 9 1 -0.000000207 0.000004695 0.000002853 10 1 0.000004019 -0.000000565 -0.000000446 11 16 0.000100464 -0.000058694 0.000008758 12 8 -0.000028180 0.000052350 0.000005875 13 8 -0.000052218 -0.000013774 0.000001298 14 6 -0.000013769 0.000011621 0.000011295 15 1 -0.000015196 0.000000317 -0.000010642 16 1 0.000006227 0.000000767 -0.000013009 17 6 0.000007764 -0.000001373 0.000023911 18 1 -0.000001178 0.000005327 -0.000014823 19 1 0.000002834 -0.000002483 -0.000006211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100464 RMS 0.000020703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135392 RMS 0.000024745 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00179 0.00403 0.00519 0.01226 0.01383 Eigenvalues --- 0.01590 0.02008 0.02073 0.02124 0.02216 Eigenvalues --- 0.02370 0.02580 0.02705 0.02916 0.03261 Eigenvalues --- 0.04442 0.06211 0.10044 0.10924 0.11220 Eigenvalues --- 0.11615 0.11918 0.12522 0.12595 0.13107 Eigenvalues --- 0.17694 0.18700 0.18829 0.20363 0.20716 Eigenvalues --- 0.23538 0.30608 0.32727 0.34198 0.35907 Eigenvalues --- 0.36086 0.36145 0.36296 0.36532 0.36565 Eigenvalues --- 0.36874 0.37055 0.37251 0.40990 0.47601 Eigenvalues --- 0.53142 0.54513 0.54977 0.57544 0.59119 Eigenvalues --- 0.60779 Angle between quadratic step and forces= 74.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246951 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80965 -0.00001 0.00000 0.00002 0.00002 2.80967 R2 2.74132 0.00000 0.00000 0.00003 0.00003 2.74135 R3 2.58603 0.00001 0.00000 0.00002 0.00002 2.58605 R4 2.75283 0.00001 0.00000 0.00004 0.00004 2.75287 R5 2.56674 -0.00001 0.00000 0.00000 0.00000 2.56674 R6 2.05331 0.00000 0.00000 0.00001 0.00001 2.05333 R7 2.56452 0.00000 0.00000 -0.00002 -0.00002 2.56450 R8 2.55904 0.00000 0.00000 -0.00002 -0.00002 2.55903 R9 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R10 2.72820 0.00001 0.00000 0.00001 0.00001 2.72821 R11 2.05239 0.00000 0.00000 0.00000 0.00000 2.05239 R12 2.05333 0.00000 0.00000 0.00000 0.00000 2.05332 R13 2.78198 -0.00002 0.00000 -0.00005 -0.00005 2.78192 R14 2.79300 0.00001 0.00000 -0.00001 -0.00001 2.79299 R15 4.83445 0.00001 0.00000 0.00002 0.00002 4.83447 R16 2.04450 0.00001 0.00000 -0.00004 -0.00004 2.04446 R17 2.05219 0.00000 0.00000 0.00001 0.00001 2.05219 R18 2.04774 0.00000 0.00000 -0.00003 -0.00003 2.04771 R19 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 A1 2.04396 0.00000 0.00000 -0.00001 -0.00001 2.04395 A2 2.15579 -0.00002 0.00000 0.00002 0.00002 2.15581 A3 2.08239 0.00001 0.00000 -0.00002 -0.00001 2.08238 A4 2.05246 0.00000 0.00000 -0.00002 -0.00002 2.05244 A5 2.15016 0.00002 0.00000 0.00018 0.00018 2.15034 A6 2.07985 -0.00001 0.00000 -0.00014 -0.00014 2.07971 A7 2.05146 0.00000 0.00000 -0.00007 -0.00007 2.05138 A8 2.12898 0.00000 0.00000 0.00009 0.00009 2.12908 A9 2.10265 0.00000 0.00000 -0.00001 -0.00001 2.10264 A10 2.12984 0.00000 0.00000 0.00008 0.00008 2.12991 A11 2.04659 0.00000 0.00000 -0.00003 -0.00003 2.04656 A12 2.10667 0.00000 0.00000 -0.00004 -0.00004 2.10663 A13 2.09774 0.00000 0.00000 -0.00002 -0.00002 2.09772 A14 2.10431 0.00000 0.00000 -0.00003 -0.00003 2.10429 A15 2.08106 0.00001 0.00000 0.00005 0.00005 2.08111 A16 2.11186 0.00000 0.00000 -0.00004 -0.00004 2.11183 A17 2.09415 0.00000 0.00000 -0.00001 -0.00001 2.09414 A18 2.07717 0.00000 0.00000 0.00004 0.00004 2.07721 A19 2.05674 -0.00014 0.00000 -0.00035 -0.00035 2.05640 A20 1.98664 0.00012 0.00000 0.00235 0.00235 1.98899 A21 2.15606 0.00003 0.00000 0.00003 0.00003 2.15609 A22 2.09891 -0.00001 0.00000 -0.00002 -0.00002 2.09889 A23 2.02817 -0.00001 0.00000 -0.00001 -0.00001 2.02816 A24 1.72455 0.00006 0.00000 -0.00038 -0.00038 1.72418 A25 2.14420 -0.00001 0.00000 -0.00004 -0.00004 2.14416 A26 2.09600 0.00001 0.00000 0.00002 0.00002 2.09601 A27 2.03053 0.00001 0.00000 0.00011 0.00011 2.03064 D1 0.06003 -0.00001 0.00000 -0.00183 -0.00183 0.05820 D2 -3.04032 -0.00001 0.00000 -0.00238 -0.00238 -3.04270 D3 -3.13116 -0.00001 0.00000 -0.00192 -0.00192 -3.13308 D4 0.05168 -0.00001 0.00000 -0.00247 -0.00247 0.04920 D5 3.10536 0.00000 0.00000 0.00077 0.00077 3.10613 D6 -0.05056 0.00000 0.00000 0.00134 0.00134 -0.04921 D7 0.01119 0.00000 0.00000 0.00086 0.00086 0.01204 D8 3.13846 0.00001 0.00000 0.00143 0.00143 3.13989 D9 0.16673 -0.00001 0.00000 -0.00076 -0.00076 0.16596 D10 3.13305 0.00001 0.00000 -0.00015 -0.00015 3.13290 D11 -3.02550 -0.00001 0.00000 -0.00085 -0.00085 -3.02635 D12 -0.05918 0.00001 0.00000 -0.00024 -0.00024 -0.05942 D13 -0.03424 0.00000 0.00000 0.00131 0.00131 -0.03293 D14 3.12126 0.00000 0.00000 0.00064 0.00064 3.12190 D15 3.06783 0.00001 0.00000 0.00185 0.00185 3.06968 D16 -0.05986 0.00000 0.00000 0.00118 0.00118 -0.05868 D17 -0.03325 -0.00001 0.00000 -0.00067 -0.00067 -0.03392 D18 3.09882 -0.00001 0.00000 -0.00069 -0.00069 3.09813 D19 -3.13298 -0.00002 0.00000 -0.00123 -0.00123 -3.13421 D20 -0.00092 -0.00001 0.00000 -0.00125 -0.00125 -0.00217 D21 0.01203 0.00000 0.00000 -0.00023 -0.00023 0.01180 D22 -3.12919 0.00000 0.00000 -0.00039 -0.00039 -3.12958 D23 3.13889 0.00000 0.00000 0.00036 0.00036 3.13924 D24 -0.00233 0.00000 0.00000 0.00020 0.00020 -0.00214 D25 -0.00497 0.00000 0.00000 -0.00019 -0.00019 -0.00516 D26 -3.13333 0.00000 0.00000 -0.00047 -0.00047 -3.13380 D27 3.12225 0.00001 0.00000 0.00050 0.00050 3.12275 D28 -0.00611 0.00000 0.00000 0.00022 0.00022 -0.00589 D29 0.01744 0.00000 0.00000 -0.00039 -0.00039 0.01704 D30 -3.12452 0.00000 0.00000 -0.00024 -0.00024 -3.12476 D31 -3.13721 0.00000 0.00000 -0.00011 -0.00011 -3.13733 D32 0.00401 0.00000 0.00000 0.00004 0.00004 0.00405 D33 1.94237 -0.00007 0.00000 -0.00434 -0.00434 1.93804 D34 -1.57209 -0.00006 0.00000 0.00395 0.00395 -1.56814 D35 1.32184 0.00001 0.00000 0.00056 0.00056 1.32241 D36 -1.81058 0.00001 0.00000 0.00058 0.00058 -1.80999 Item Value Threshold Converged? 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COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 8 minutes 11.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 15 15:50:26 2016.