Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8900. 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 01-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\D iels Alder\ENDO adduct and TS\ENDO TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.45692 -1.26416 -0.21848 C 1.3549 -1.41913 0.54727 C 0.48148 -0.2907 0.88051 C 0.82777 1.02445 0.31487 C 2.03679 1.11416 -0.51015 C 2.81278 0.0375 -0.75789 H -1.21394 0.31104 2.06953 H 3.10923 -2.10375 -0.45904 H 1.07434 -2.39309 0.94823 C -0.66223 -0.4927 1.59528 C 0.0118 2.09722 0.4539 H 2.28125 2.09711 -0.91419 H 3.71313 0.1034 -1.3655 H 0.17329 3.02619 -0.07819 O -1.81884 1.11787 -0.52778 S -2.1085 -0.26715 -0.2617 O -1.8752 -1.40275 -1.09097 H -0.83752 2.14095 1.12483 H -0.93271 -1.46822 1.97971 Add virtual bond connecting atoms C11 and O15 Dist= 4.34D+00. Add virtual bond connecting atoms H18 and O15 Dist= 4.11D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3509 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4532 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4654 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4729 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3637 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4664 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.355 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3501 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0882 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0829 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.2965 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4398 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1773 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4254 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8582 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6619 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.4794 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7911 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8088 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.3946 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.3325 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.0533 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.6788 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.7313 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.3832 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.8927 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.642 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4651 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.3603 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6517 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9867 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.1112 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9369 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6738 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.6209 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 95.6554 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.5876 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 105.9458 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.7501 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 119.4455 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 113.7285 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 128.7516 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6919 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3894 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.544 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3747 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.592 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8135 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.1817 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.4128 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.7243 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 176.4494 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.3534 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -3.6283 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.5068 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.286 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.1349 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.342 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 164.8604 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 3.2686 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -20.6661 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 177.7421 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.3215 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.5592 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.5449 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.5745 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -170.4389 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -57.4123 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 12.0749 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 4.2153 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 117.2419 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -173.2709 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.7552 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.6683 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3698 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2067 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.3684 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 165.6452 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.7824 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) -133.3712 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.456924 -1.264162 -0.218481 2 6 0 1.354903 -1.419127 0.547269 3 6 0 0.481476 -0.290703 0.880507 4 6 0 0.827770 1.024445 0.314868 5 6 0 2.036785 1.114155 -0.510152 6 6 0 2.812781 0.037503 -0.757888 7 1 0 -1.213935 0.311042 2.069528 8 1 0 3.109232 -2.103753 -0.459036 9 1 0 1.074337 -2.393091 0.948229 10 6 0 -0.662233 -0.492696 1.595283 11 6 0 0.011799 2.097221 0.453896 12 1 0 2.281253 2.097109 -0.914191 13 1 0 3.713125 0.103404 -1.365499 14 1 0 0.173290 3.026191 -0.078189 15 8 0 -1.818844 1.117872 -0.527780 16 16 0 -2.108500 -0.267153 -0.261698 17 8 0 -1.875195 -1.402747 -1.090974 18 1 0 -0.837515 2.140946 1.124832 19 1 0 -0.932707 -1.468222 1.979711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350865 0.000000 3 C 2.461258 1.465354 0.000000 4 C 2.859428 2.510562 1.472916 0.000000 5 C 2.432690 2.828537 2.515262 1.466432 0.000000 6 C 1.453247 2.439388 2.868282 2.462748 1.350082 7 H 4.603418 3.451041 2.156452 2.785020 4.226928 8 H 1.090085 2.135189 3.462171 3.948369 3.392298 9 H 2.132426 1.089996 2.185430 3.484465 3.918412 10 C 3.689721 2.454678 1.363736 2.482194 3.781471 11 C 4.210656 3.765282 2.470784 1.354986 2.448750 12 H 3.437007 3.918916 3.487375 2.184904 1.090509 13 H 2.182642 3.396762 3.955176 3.463701 2.136200 14 H 4.862283 4.642010 3.466390 2.142388 2.704642 15 O 4.904278 4.202947 3.042832 2.779092 3.855671 16 S 4.673221 3.738533 2.830753 3.259192 4.376429 17 O 4.421279 3.621828 3.267610 3.895340 4.687829 18 H 4.924691 4.220710 2.777112 2.162358 3.462524 19 H 4.045156 2.699530 2.143528 3.476258 4.656820 6 7 8 9 10 6 C 0.000000 7 H 4.927834 0.000000 8 H 2.182240 5.560094 0.000000 9 H 3.441048 3.715620 2.490965 0.000000 10 C 4.230159 1.084102 4.586903 2.654403 0.000000 11 C 3.681896 2.702430 5.298653 4.640717 2.909425 12 H 2.132822 4.930411 4.305805 5.008707 4.654961 13 H 1.088188 6.009862 2.461281 4.306858 5.316514 14 H 4.044893 3.729493 5.922932 5.588742 3.985119 15 O 4.761523 2.786198 5.888083 4.782882 2.905009 16 S 4.955606 2.563039 5.535049 4.014223 2.364516 17 O 4.915525 3.655559 5.072994 3.720063 3.084712 18 H 4.614517 2.093488 6.008570 4.923805 2.681067 19 H 4.877534 1.803590 4.763261 2.438763 1.082863 11 12 13 14 15 11 C 0.000000 12 H 2.649921 0.000000 13 H 4.580974 2.495756 0.000000 14 H 1.082672 2.450633 4.767629 0.000000 15 O 2.296533 4.233086 5.686264 2.795069 0.000000 16 S 3.255458 5.028460 5.936919 4.010780 1.439790 17 O 4.265811 5.436571 5.794236 4.983725 2.583386 18 H 1.083236 3.726426 5.573298 1.803509 2.177341 19 H 3.991564 5.604979 5.936682 5.065366 3.709533 16 17 18 19 16 S 0.000000 17 O 1.425378 0.000000 18 H 3.055619 4.306314 0.000000 19 H 2.801601 3.212737 3.710252 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 2.456924 -1.264162 -0.218481 2 6 0 1.354903 -1.419127 0.547269 3 6 0 0.481476 -0.290703 0.880507 4 6 0 0.827770 1.024445 0.314868 5 6 0 2.036785 1.114155 -0.510152 6 6 0 2.812781 0.037503 -0.757888 7 1 0 -1.213935 0.311042 2.069528 8 1 0 3.109232 -2.103753 -0.459036 9 1 0 1.074337 -2.393091 0.948229 10 6 0 -0.662233 -0.492696 1.595283 11 6 0 0.011799 2.097221 0.453896 12 1 0 2.281253 2.097109 -0.914191 13 1 0 3.713125 0.103404 -1.365499 14 1 0 0.173290 3.026191 -0.078189 15 8 0 -1.818844 1.117872 -0.527780 16 16 0 -2.108500 -0.267153 -0.261698 17 8 0 -1.875195 -1.402747 -1.090974 18 1 0 -0.837515 2.140946 1.124832 19 1 0 -0.932707 -1.468222 1.979711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6389233 0.7943135 0.6719393 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.642913561822 -2.388919781305 -0.412869190817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.560395682757 -2.681761217257 1.034188595441 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.909857829303 -0.549348915905 1.663917152511 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.564258620012 1.935920636405 0.595014352432 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.848965858465 2.105447996057 -0.964047501721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.315385803856 0.070870593779 -1.432200694978 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.294004657449 0.587784296284 3.910841208761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.875597055745 -3.975516819688 -0.867452260713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.030202803333 -4.522286447107 1.791893185683 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.251438951690 -0.931060393408 3.014648038871 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.022296872550 3.963173459257 0.857739197235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.310943403735 3.962961862998 -1.727570558726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.016789387701 0.195405456715 -2.580419080307 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.327470613754 5.718672348700 -0.147755732182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.437117021633 2.112472017936 -0.997359593992 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.984487501994 -0.504845926037 -0.494537485101 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.543604920007 -2.650807578730 -2.061642013676 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.582673989298 4.045801714558 2.125624489929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.762560714945 -2.774537375242 3.741111676684 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4457704667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649753518491E-02 A.U. after 22 cycles NFock= 21 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.29D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.04D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.13D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.06D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=2.00D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.04D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17307 -1.09663 -1.08383 -1.01736 -0.99235 Alpha occ. eigenvalues -- -0.90504 -0.84462 -0.77271 -0.74147 -0.71515 Alpha occ. eigenvalues -- -0.63326 -0.61133 -0.59373 -0.55978 -0.54020 Alpha occ. eigenvalues -- -0.53505 -0.52856 -0.51921 -0.50920 -0.49560 Alpha occ. eigenvalues -- -0.48165 -0.45333 -0.43565 -0.43257 -0.42427 Alpha occ. eigenvalues -- -0.40288 -0.38669 -0.34554 -0.31429 Alpha virt. eigenvalues -- -0.03774 -0.00635 0.02538 0.03375 0.04297 Alpha virt. eigenvalues -- 0.09195 0.10074 0.13786 0.14091 0.15398 Alpha virt. eigenvalues -- 0.16676 0.18203 0.18910 0.19467 0.20621 Alpha virt. eigenvalues -- 0.20858 0.21325 0.21608 0.21742 0.22253 Alpha virt. eigenvalues -- 0.22335 0.22506 0.23215 0.28564 0.29568 Alpha virt. eigenvalues -- 0.30194 0.30527 0.33883 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17307 -1.09663 -1.08383 -1.01736 -0.99235 1 1 C 1S 0.01322 0.29055 -0.14909 0.37248 -0.17538 2 1PX -0.00747 -0.07370 0.03287 -0.00854 0.09217 3 1PY 0.00449 0.07864 -0.03633 0.06933 0.06912 4 1PZ 0.00302 0.03066 -0.01341 -0.00938 -0.07770 5 2 C 1S 0.03045 0.31374 -0.14616 0.13848 -0.36985 6 1PX -0.01240 0.01581 -0.01782 0.15833 0.02966 7 1PY 0.01332 0.10431 -0.03968 -0.01823 -0.01938 8 1PZ 0.00087 -0.03435 0.02122 -0.09846 -0.01567 9 3 C 1S 0.08223 0.38623 -0.12033 -0.29020 -0.29263 10 1PX -0.03146 0.03832 -0.03811 0.15052 0.04594 11 1PY 0.00491 0.02753 0.01187 -0.08243 0.18705 12 1PZ -0.00678 -0.04143 0.02182 -0.06768 -0.06682 13 4 C 1S 0.05333 0.38211 -0.10603 -0.26737 0.31595 14 1PX -0.01981 0.01226 -0.03654 0.16265 0.03996 15 1PY -0.01357 -0.05976 0.03231 -0.04958 0.18728 16 1PZ 0.00496 -0.00296 0.00998 -0.08352 -0.08451 17 5 C 1S 0.01717 0.31258 -0.13539 0.16045 0.37468 18 1PX -0.00837 -0.03641 0.00099 0.12420 -0.03923 19 1PY -0.00529 -0.09062 0.04662 -0.11904 0.01981 20 1PZ 0.00509 0.04546 -0.01319 -0.05064 0.01989 21 6 C 1S 0.01093 0.28640 -0.14417 0.37468 0.15854 22 1PX -0.00649 -0.09510 0.04190 -0.04428 -0.03985 23 1PY 0.00010 0.00344 0.00209 -0.03953 0.13928 24 1PZ 0.00364 0.06138 -0.02823 0.03896 -0.00763 25 7 H 1S 0.04066 0.07466 0.00493 -0.14730 -0.08832 26 8 H 1S 0.00269 0.08398 -0.04557 0.14233 -0.07091 27 9 H 1S 0.01154 0.09619 -0.04593 0.03134 -0.16832 28 10 C 1S 0.08612 0.19081 -0.03157 -0.33220 -0.29525 29 1PX -0.00255 0.08536 -0.03272 -0.07692 -0.08908 30 1PY 0.01073 0.02860 0.01463 -0.04829 0.03725 31 1PZ -0.04130 -0.05527 0.01383 0.05149 0.04305 32 11 C 1S 0.03437 0.19873 -0.01608 -0.31788 0.32994 33 1PX -0.00133 0.05180 -0.03164 -0.03320 0.09262 34 1PY -0.02237 -0.08863 0.01183 0.09001 -0.04834 35 1PZ 0.00070 -0.00709 0.00323 -0.01575 -0.03795 36 12 H 1S 0.00474 0.09752 -0.04089 0.04137 0.17430 37 13 H 1S 0.00207 0.08204 -0.04356 0.14182 0.06299 38 14 H 1S 0.00828 0.06566 -0.00621 -0.10758 0.14964 39 15 O 1S 0.41658 0.15170 0.58253 0.12819 0.02389 40 1PX -0.03090 0.00880 -0.04506 -0.04491 0.01329 41 1PY -0.24600 -0.02968 -0.17204 -0.05037 0.00894 42 1PZ 0.02392 0.03134 0.05385 -0.02144 -0.00011 43 16 S 1S 0.62665 -0.05009 0.03687 0.02652 -0.00509 44 1PX 0.11437 0.02333 0.01053 -0.03491 -0.01815 45 1PY 0.02169 0.15688 0.43631 0.06245 -0.00109 46 1PZ -0.19571 0.08342 0.08222 -0.05719 -0.04247 47 1D 0 -0.02977 -0.00618 -0.02930 -0.00852 -0.00152 48 1D+1 -0.01152 0.00599 0.00499 -0.00496 -0.00404 49 1D-1 0.03836 -0.02855 -0.06478 -0.00669 0.00593 50 1D+2 -0.08584 0.00787 -0.01988 -0.01645 -0.00533 51 1D-2 0.00523 0.01235 0.03374 0.00365 0.00124 52 17 O 1S 0.45951 -0.25813 -0.51220 -0.01210 0.05018 53 1PX -0.02736 0.02365 0.03284 -0.00892 -0.00872 54 1PY 0.22801 -0.07009 -0.10537 0.00894 0.01228 55 1PZ 0.13576 -0.05179 -0.10691 -0.01246 -0.00225 56 18 H 1S 0.02253 0.07779 0.01189 -0.14256 0.10044 57 19 H 1S 0.03106 0.06055 -0.01791 -0.11499 -0.13620 6 7 8 9 10 O O O O O Eigenvalues -- -0.90504 -0.84462 -0.77271 -0.74147 -0.71515 1 1 C 1S 0.29074 0.28744 0.09276 0.14694 0.18691 2 1PX -0.10130 0.17308 0.14840 0.00162 0.03584 3 1PY -0.13965 0.03202 0.14189 -0.09702 -0.12888 4 1PZ 0.10068 -0.12279 -0.13033 0.01905 0.00880 5 2 C 1S 0.28667 -0.19855 -0.29092 -0.07156 -0.12105 6 1PX 0.15435 0.12698 0.02086 0.15043 0.18098 7 1PY -0.06084 -0.08511 0.19366 -0.05756 -0.07535 8 1PZ -0.08620 -0.06804 -0.05736 -0.09501 -0.09575 9 3 C 1S -0.12656 -0.19029 0.22014 -0.14198 -0.13360 10 1PX 0.15253 -0.21580 0.03435 -0.03854 -0.08094 11 1PY 0.01318 0.02438 0.29432 0.12008 0.13594 12 1PZ -0.09688 0.12813 -0.08812 -0.03530 0.05630 13 4 C 1S 0.12982 -0.18293 0.20916 0.15555 0.15549 14 1PX -0.12671 -0.17407 -0.11557 0.09250 0.12740 15 1PY 0.14477 0.16325 -0.25596 0.02395 0.02490 16 1PZ 0.03443 0.06121 0.14966 -0.06340 -0.08117 17 5 C 1S -0.29832 -0.18549 -0.28536 0.06657 0.11006 18 1PX -0.14664 0.13229 -0.05937 -0.15458 -0.17620 19 1PY 0.08355 -0.04918 -0.17325 0.07253 0.10104 20 1PZ 0.07267 -0.07921 0.08381 0.08483 0.09494 21 6 C 1S -0.28353 0.28781 0.11416 -0.16388 -0.18658 22 1PX 0.01699 0.11268 0.05004 -0.06407 -0.07925 23 1PY -0.20335 -0.17374 -0.22575 -0.06814 -0.07883 24 1PZ 0.03663 -0.03389 0.02242 0.05743 0.07225 25 7 H 1S -0.13722 0.20539 -0.07773 0.10579 0.17871 26 8 H 1S 0.14353 0.19039 0.04742 0.10939 0.15847 27 9 H 1S 0.11790 -0.07603 -0.25055 -0.04590 -0.06320 28 10 C 1S -0.33650 0.30338 -0.16737 0.08716 0.23578 29 1PX -0.02625 -0.09919 0.09583 -0.16025 -0.10728 30 1PY 0.00556 0.03255 0.13758 0.02988 0.01920 31 1PZ 0.01084 0.05967 -0.08977 0.02787 0.13912 32 11 C 1S 0.35589 0.28668 -0.15098 -0.15137 -0.20683 33 1PX 0.02398 -0.08588 0.00470 0.12977 0.10812 34 1PY -0.01472 0.05809 -0.17177 -0.09462 -0.11934 35 1PZ -0.00521 0.04307 0.05388 -0.02773 -0.05177 36 12 H 1S -0.12413 -0.07257 -0.25033 0.02935 0.06029 37 13 H 1S -0.13728 0.18792 0.06134 -0.12771 -0.15278 38 14 H 1S 0.15901 0.14063 -0.17344 -0.10326 -0.13573 39 15 O 1S 0.04816 -0.05275 0.00160 -0.41261 0.30734 40 1PX 0.01973 0.03933 0.00277 -0.06450 0.02140 41 1PY 0.02279 0.02415 -0.00943 -0.23698 0.16263 42 1PZ 0.00010 0.04722 -0.01180 0.04598 -0.04783 43 16 S 1S -0.03345 0.03668 -0.03209 0.41381 -0.31457 44 1PX -0.01909 0.02832 0.00425 -0.01659 0.02138 45 1PY 0.00490 -0.02403 0.01095 -0.00361 0.00381 46 1PZ -0.05134 0.07243 -0.03202 0.08697 -0.00755 47 1D 0 -0.00258 0.00524 -0.00166 0.00340 0.00095 48 1D+1 -0.00483 0.00484 -0.00154 0.00463 0.00092 49 1D-1 0.00552 0.00476 0.00114 -0.00912 -0.00058 50 1D+2 -0.00506 0.00853 -0.00005 0.00947 -0.00695 51 1D-2 0.00186 -0.00004 0.00194 -0.00073 -0.00067 52 17 O 1S 0.05189 -0.01990 0.02367 -0.39736 0.32119 53 1PX -0.00694 0.00779 0.00065 -0.03233 0.03471 54 1PY 0.00502 -0.00407 -0.00058 0.15365 -0.15848 55 1PZ -0.01135 0.02097 -0.01758 0.13668 -0.11020 56 18 H 1S 0.14453 0.19530 -0.06476 -0.14220 -0.15781 57 19 H 1S -0.15084 0.14937 -0.18397 0.05701 0.14794 11 12 13 14 15 O O O O O Eigenvalues -- -0.63326 -0.61133 -0.59373 -0.55978 -0.54020 1 1 C 1S 0.04294 -0.02494 0.18625 -0.00233 -0.00866 2 1PX 0.25188 -0.14028 0.08964 -0.00763 0.10567 3 1PY -0.25086 -0.24403 -0.11827 0.01159 -0.10853 4 1PZ 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1PY 1.42123 42 1PZ 0.00000 1.71343 43 16 S 1S 0.00000 0.00000 1.87607 44 1PX 0.00000 0.00000 0.00000 0.81117 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76571 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.86985 47 1D 0 0.00000 0.07283 48 1D+1 0.00000 0.00000 0.01317 49 1D-1 0.00000 0.00000 0.00000 0.11985 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.19395 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.08226 52 17 O 1S 0.00000 1.87459 53 1PX 0.00000 0.00000 1.63613 54 1PY 0.00000 0.00000 0.00000 1.46894 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64190 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84093 57 19 H 1S 0.00000 0.82727 Gross orbital populations: 1 1 1 C 1S 1.10886 2 1PX 0.99287 3 1PY 1.01754 4 1PZ 0.94803 5 2 C 1S 1.11294 6 1PX 1.01305 7 1PY 1.06036 8 1PZ 1.04758 9 3 C 1S 1.09280 10 1PX 0.90197 11 1PY 0.93779 12 1PZ 0.89427 13 4 C 1S 1.08827 14 1PX 0.99411 15 1PY 0.97400 16 1PZ 1.02930 17 5 C 1S 1.11113 18 1PX 0.96795 19 1PY 1.04737 20 1PZ 0.97254 21 6 C 1S 1.10663 22 1PX 1.05983 23 1PY 0.98204 24 1PZ 1.04582 25 7 H 1S 0.82586 26 8 H 1S 0.85591 27 9 H 1S 0.83838 28 10 C 1S 1.12759 29 1PX 1.08743 30 1PY 1.17040 31 1PZ 1.12199 32 11 C 1S 1.13384 33 1PX 0.99869 34 1PY 1.04000 35 1PZ 1.00195 36 12 H 1S 0.85340 37 13 H 1S 0.84684 38 14 H 1S 0.85015 39 15 O 1S 1.88100 40 1PX 1.63028 41 1PY 1.42123 42 1PZ 1.71343 43 16 S 1S 1.87607 44 1PX 0.81117 45 1PY 0.76571 46 1PZ 0.86985 47 1D 0 0.07283 48 1D+1 0.01317 49 1D-1 0.11985 50 1D+2 0.19395 51 1D-2 0.08226 52 17 O 1S 1.87459 53 1PX 1.63613 54 1PY 1.46894 55 1PZ 1.64190 56 18 H 1S 0.84093 57 19 H 1S 0.82727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.067300 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.233933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.826825 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.085679 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.098988 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.194307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825859 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855911 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838375 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.507401 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174478 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846838 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850148 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645928 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.804873 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621563 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840925 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.827266 Mulliken charges: 1 1 C -0.067300 2 C -0.233933 3 C 0.173175 4 C -0.085679 5 C -0.098988 6 C -0.194307 7 H 0.174141 8 H 0.144089 9 H 0.161625 10 C -0.507401 11 C -0.174478 12 H 0.146596 13 H 0.153162 14 H 0.149852 15 O -0.645928 16 S 1.195127 17 O -0.621563 18 H 0.159075 19 H 0.172734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.076790 2 C -0.072308 3 C 0.173175 4 C -0.085679 5 C 0.047608 6 C -0.041145 10 C -0.160526 11 C 0.134449 15 O -0.645928 16 S 1.195127 17 O -0.621563 APT charges: 1 1 C -0.067300 2 C -0.233933 3 C 0.173175 4 C -0.085679 5 C -0.098988 6 C -0.194307 7 H 0.174141 8 H 0.144089 9 H 0.161625 10 C -0.507401 11 C -0.174478 12 H 0.146596 13 H 0.153162 14 H 0.149852 15 O -0.645928 16 S 1.195127 17 O -0.621563 18 H 0.159075 19 H 0.172734 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.076790 2 C -0.072308 3 C 0.173175 4 C -0.085679 5 C 0.047608 6 C -0.041145 10 C -0.160526 11 C 0.134449 15 O -0.645928 16 S 1.195127 17 O -0.621563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5905 Y= 1.0422 Z= 2.5449 Tot= 2.8127 N-N= 3.394457704667D+02 E-N=-6.074582722300D+02 KE=-3.435621575098D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173072 -0.909195 2 O -1.096633 -1.077417 3 O -1.083826 -0.894363 4 O -1.017355 -1.018382 5 O -0.992355 -1.005645 6 O -0.905040 -0.911565 7 O -0.844616 -0.858652 8 O -0.772707 -0.776989 9 O -0.741471 -0.662528 10 O -0.715153 -0.676924 11 O -0.633262 -0.623871 12 O -0.611333 -0.581371 13 O -0.593727 -0.611030 14 O -0.559779 -0.443651 15 O -0.540204 -0.400759 16 O -0.535051 -0.452162 17 O -0.528556 -0.520789 18 O -0.519208 -0.423396 19 O -0.509204 -0.520273 20 O -0.495604 -0.485539 21 O -0.481647 -0.451973 22 O -0.453326 -0.443889 23 O -0.435651 -0.342774 24 O -0.432573 -0.387936 25 O -0.424275 -0.300862 26 O -0.402876 -0.389784 27 O -0.386695 -0.380711 28 O -0.345538 -0.289779 29 O -0.314288 -0.335899 30 V -0.037739 -0.294617 31 V -0.006347 -0.165489 32 V 0.025384 -0.155831 33 V 0.033751 -0.263007 34 V 0.042971 -0.192813 35 V 0.091951 -0.231016 36 V 0.100736 -0.041130 37 V 0.137863 -0.219475 38 V 0.140912 -0.213624 39 V 0.153980 -0.231195 40 V 0.166765 -0.198233 41 V 0.182032 -0.206526 42 V 0.189096 -0.207178 43 V 0.194666 -0.213823 44 V 0.206210 -0.223615 45 V 0.208577 -0.235573 46 V 0.213252 -0.241662 47 V 0.216078 -0.235220 48 V 0.217415 -0.260536 49 V 0.222532 -0.218822 50 V 0.223353 -0.227040 51 V 0.225063 -0.231252 52 V 0.232146 -0.241372 53 V 0.285639 -0.063970 54 V 0.295679 -0.119809 55 V 0.301939 -0.093212 56 V 0.305273 -0.102990 57 V 0.338827 -0.035088 Total kinetic energy from orbitals=-3.435621575098D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.629 -8.285 123.233 -23.471 0.900 47.210 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004337 0.000004600 -0.000000367 2 6 -0.000011351 0.000006021 0.000003272 3 6 0.000005129 0.000000070 0.000005571 4 6 -0.000008802 -0.000007994 0.000012856 5 6 -0.000006872 0.000001250 -0.000000781 6 6 0.000004131 -0.000005099 -0.000005726 7 1 -0.000008068 0.000001711 -0.000007264 8 1 -0.000000482 -0.000001784 0.000002134 9 1 0.000001501 -0.000001052 -0.000000541 10 6 0.003138664 -0.000493411 0.003991440 11 6 0.003006357 0.001609235 0.001602024 12 1 0.000005437 0.000000958 -0.000001138 13 1 -0.000000491 0.000002834 0.000002487 14 1 0.000000926 -0.000001454 0.000000147 15 8 -0.003739881 -0.001127435 0.000174050 16 16 -0.001619409 0.001250716 -0.007143559 17 8 -0.000768105 -0.001244489 0.001370153 18 1 -0.000000310 0.000002678 -0.000000445 19 1 -0.000002712 0.000002646 -0.000004314 ------------------------------------------------------------------- Cartesian Forces: Max 0.007143559 RMS 0.001418814 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 0.012223322 RMS 0.002683934 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00369 0.00233 0.00411 0.00797 0.00996 Eigenvalues --- 0.01227 0.01819 0.01902 0.02237 0.02293 Eigenvalues --- 0.02461 0.02598 0.02821 0.02988 0.03048 Eigenvalues --- 0.03395 0.05421 0.06952 0.08271 0.08757 Eigenvalues --- 0.10202 0.10388 0.10815 0.10933 0.11141 Eigenvalues --- 0.11281 0.12855 0.14693 0.14844 0.16489 Eigenvalues --- 0.17722 0.23638 0.25991 0.26224 0.26581 Eigenvalues --- 0.26865 0.27376 0.27462 0.27870 0.28006 Eigenvalues --- 0.35006 0.39514 0.41119 0.44953 0.46595 Eigenvalues --- 0.49826 0.61259 0.65169 0.70530 0.71553 Eigenvalues --- 0.86778 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 0.74684 0.27611 -0.27486 -0.21414 0.19532 R19 D15 A25 D25 D10 1 0.15978 -0.15618 0.14616 -0.13354 0.12034 RFO step: Lambda0=4.151044417D-03 Lambda=-2.02961900D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.06261703 RMS(Int)= 0.00840021 Iteration 2 RMS(Cart)= 0.02168362 RMS(Int)= 0.00042941 Iteration 3 RMS(Cart)= 0.00014724 RMS(Int)= 0.00041895 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00041895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55277 -0.00027 0.00000 0.00276 0.00280 2.55556 R2 2.74624 -0.00045 0.00000 -0.00429 -0.00424 2.74200 R3 2.05996 0.00000 0.00000 0.00005 0.00005 2.06001 R4 2.76912 0.00014 0.00000 -0.00390 -0.00392 2.76520 R5 2.05979 0.00000 0.00000 -0.00046 -0.00046 2.05934 R6 2.78341 0.00169 0.00000 -0.01153 -0.01158 2.77183 R7 2.57709 -0.00046 0.00000 0.00907 0.00907 2.58616 R8 2.77116 0.00026 0.00000 -0.00632 -0.00635 2.76480 R9 2.56055 0.00186 0.00000 0.01199 0.01199 2.57254 R10 2.55129 -0.00019 0.00000 0.00309 0.00311 2.55439 R11 2.06076 0.00000 0.00000 -0.00007 -0.00007 2.06069 R12 2.05638 0.00000 0.00000 -0.00044 -0.00044 2.05594 R13 2.04866 0.00000 0.00000 -0.00060 -0.00060 2.04806 R14 2.04631 0.00000 0.00000 -0.00022 -0.00022 2.04609 R15 2.04595 0.00000 0.00000 0.00017 0.00017 2.04613 R16 4.33982 0.00663 0.00000 -0.27943 -0.27979 4.06003 R17 2.04702 0.00020 0.00000 0.00086 0.00143 2.04845 R18 2.72081 -0.00059 0.00000 0.01067 0.01067 2.73148 R19 4.11458 0.00109 0.00000 -0.01580 -0.01574 4.09884 R20 2.69357 0.00007 0.00000 0.00029 0.00029 2.69387 A1 2.10937 -0.00010 0.00000 -0.00016 -0.00024 2.10914 A2 2.12340 0.00005 0.00000 -0.00133 -0.00129 2.12212 A3 2.05040 0.00005 0.00000 0.00149 0.00152 2.05193 A4 2.12566 0.00048 0.00000 -0.00073 -0.00088 2.12477 A5 2.11883 -0.00025 0.00000 -0.00076 -0.00068 2.11815 A6 2.03870 -0.00024 0.00000 0.00149 0.00157 2.04027 A7 2.04892 -0.00022 0.00000 0.00056 0.00020 2.04912 A8 2.10020 -0.00179 0.00000 -0.00008 -0.00005 2.10015 A9 2.13023 0.00216 0.00000 -0.00271 -0.00269 2.12754 A10 2.05388 -0.00092 0.00000 0.00461 0.00423 2.05812 A11 2.12461 0.00501 0.00000 -0.00693 -0.00689 2.11772 A12 2.10108 -0.00398 0.00000 0.00021 0.00023 2.10131 A13 2.12743 0.00073 0.00000 -0.00162 -0.00181 2.12562 A14 2.03579 -0.00036 0.00000 0.00261 0.00269 2.03848 A15 2.11997 -0.00037 0.00000 -0.00100 -0.00092 2.11905 A16 2.10068 0.00000 0.00000 -0.00154 -0.00163 2.09905 A17 2.05341 0.00000 0.00000 0.00226 0.00230 2.05571 A18 2.12907 -0.00001 0.00000 -0.00071 -0.00067 2.12840 A19 2.14870 0.00000 0.00000 -0.00161 -0.00185 2.14685 A20 2.12820 0.00000 0.00000 -0.00590 -0.00614 2.12206 A21 1.96653 0.00000 0.00000 -0.00312 -0.00337 1.96316 A22 2.14014 -0.00110 0.00000 -0.00015 -0.00086 2.13928 A23 1.66950 0.01222 0.00000 0.01514 0.01524 1.68474 A24 2.17446 -0.00095 0.00000 -0.00446 -0.00483 2.16963 A25 1.84910 -0.00921 0.00000 -0.09292 -0.09315 1.75595 A26 1.96786 0.00196 0.00000 0.00309 0.00337 1.97123 A27 2.08472 0.00856 0.00000 0.03355 0.03212 2.11684 A28 1.98494 0.00550 0.00000 -0.00456 -0.00243 1.98251 A29 2.24714 0.00539 0.00000 0.01392 0.01392 2.26106 D1 -0.01208 0.00052 0.00000 0.00017 0.00016 -0.01191 D2 3.13094 0.00110 0.00000 0.00082 0.00085 3.13179 D3 3.13363 -0.00015 0.00000 -0.00011 -0.00015 3.13348 D4 -0.00654 0.00042 0.00000 0.00054 0.00054 -0.00600 D5 -0.01033 -0.00048 0.00000 0.01555 0.01549 0.00516 D6 3.13834 -0.00054 0.00000 0.01515 0.01510 -3.12975 D7 3.12731 0.00017 0.00000 0.01581 0.01579 -3.14009 D8 -0.00720 0.00011 0.00000 0.01541 0.01539 0.00819 D9 0.03010 0.00042 0.00000 -0.03606 -0.03600 -0.00591 D10 3.07962 0.00227 0.00000 -0.06282 -0.06278 3.01685 D11 -3.11285 -0.00013 0.00000 -0.03668 -0.03666 3.13367 D12 -0.06333 0.00172 0.00000 -0.06344 -0.06344 -0.12676 D13 -0.02630 -0.00134 0.00000 0.05542 0.05548 0.02918 D14 3.02441 -0.00013 0.00000 0.02892 0.02897 3.05339 D15 -3.07413 -0.00300 0.00000 0.08252 0.08255 -2.99159 D16 -0.02342 -0.00179 0.00000 0.05602 0.05604 0.03262 D17 2.87736 -0.00089 0.00000 -0.05554 -0.05551 2.82184 D18 0.05705 -0.00090 0.00000 -0.01313 -0.01317 0.04388 D19 -0.36069 0.00091 0.00000 -0.08339 -0.08335 -0.44405 D20 3.10219 0.00089 0.00000 -0.04098 -0.04101 3.06118 D21 0.00561 0.00145 0.00000 -0.04261 -0.04264 -0.03703 D22 -3.13390 0.00091 0.00000 -0.03597 -0.03603 3.11326 D23 -3.04638 -0.00023 0.00000 -0.01609 -0.01600 -3.06238 D24 0.09729 -0.00078 0.00000 -0.00944 -0.00939 0.08790 D25 -2.97472 -0.00440 0.00000 0.05740 0.05738 -2.91734 D26 -1.00203 -0.00728 0.00000 -0.04732 -0.04716 -1.04919 D27 0.21075 -0.00149 0.00000 0.10345 0.10326 0.31400 D28 0.07357 -0.00298 0.00000 0.03040 0.03042 0.10399 D29 2.04626 -0.00587 0.00000 -0.07431 -0.07412 1.97214 D30 -3.02415 -0.00007 0.00000 0.07646 0.07629 -2.94785 D31 0.01318 -0.00055 0.00000 0.00683 0.00678 0.01996 D32 -3.13580 -0.00049 0.00000 0.00726 0.00721 -3.12860 D33 -3.13059 0.00003 0.00000 -0.00013 -0.00013 -3.13072 D34 0.00361 0.00009 0.00000 0.00030 0.00030 0.00390 D35 0.68711 -0.00070 0.00000 0.03240 0.03208 0.71919 D36 2.89105 0.00026 0.00000 0.00781 0.00876 2.89981 D37 -1.79389 0.00030 0.00000 -0.01450 -0.01619 -1.81008 D38 -2.32777 -0.00030 0.00000 -0.03771 -0.03602 -2.36379 Item Value Threshold Converged? Maximum Force 0.012223 0.000450 NO RMS Force 0.002684 0.000300 NO Maximum Displacement 0.205529 0.001800 NO RMS Displacement 0.063988 0.001200 NO Predicted change in Energy= 1.106606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476120 -1.261506 -0.189916 2 6 0 1.385542 -1.417948 0.594307 3 6 0 0.488417 -0.302207 0.896760 4 6 0 0.819624 1.005610 0.321102 5 6 0 1.997462 1.095732 -0.542118 6 6 0 2.791312 0.027268 -0.777391 7 1 0 -1.233688 0.269771 2.067458 8 1 0 3.146928 -2.092765 -0.407562 9 1 0 1.135895 -2.384027 1.032410 10 6 0 -0.682723 -0.520158 1.570422 11 6 0 -0.011777 2.073832 0.465660 12 1 0 2.211106 2.070372 -0.982076 13 1 0 3.674432 0.094224 -1.409264 14 1 0 0.102571 2.983613 -0.110187 15 8 0 -1.710083 1.196019 -0.514726 16 16 0 -2.073972 -0.185130 -0.292693 17 8 0 -1.880327 -1.321016 -1.131982 18 1 0 -0.796386 2.141046 1.210585 19 1 0 -0.955707 -1.504495 1.929446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352346 0.000000 3 C 2.460098 1.463280 0.000000 4 C 2.853933 2.503705 1.466787 0.000000 5 C 2.430994 2.825686 2.510343 1.463070 0.000000 6 C 1.451004 2.438524 2.866123 2.459958 1.351727 7 H 4.604695 3.446583 2.159476 2.794156 4.234670 8 H 1.090112 2.135790 3.460496 3.942996 3.392034 9 H 2.133152 1.089755 2.184400 3.477877 3.915375 10 C 3.691432 2.456938 1.368537 2.479075 3.775887 11 C 4.212350 3.763187 2.466090 1.361331 2.451395 12 H 3.434990 3.915982 3.482357 2.183624 1.090472 13 H 2.181918 3.397055 3.952922 3.460451 2.137098 14 H 4.864270 4.638541 3.458241 2.147713 2.709478 15 O 4.865102 4.200675 3.011706 2.671007 3.709002 16 S 4.676803 3.778207 2.827428 3.188652 4.275442 17 O 4.457540 3.695317 3.280963 3.848945 4.607154 18 H 4.924232 4.219840 2.778253 2.166076 3.459803 19 H 4.040813 2.696578 2.144162 3.469754 4.646614 6 7 8 9 10 6 C 0.000000 7 H 4.934835 0.000000 8 H 2.181233 5.558515 0.000000 9 H 3.439496 3.705252 2.490503 0.000000 10 C 4.228572 1.083787 4.588217 2.659105 0.000000 11 C 3.686585 2.704341 5.300987 4.637981 2.898181 12 H 2.133731 4.940488 4.305524 5.005587 4.647616 13 H 1.087955 6.017313 2.462639 4.306701 5.314207 14 H 4.051477 3.727286 5.926732 5.584339 3.964536 15 O 4.658060 2.784342 5.866697 4.828038 2.889390 16 S 4.893980 2.546237 5.559682 4.110267 2.349259 17 O 4.875225 3.631138 5.137477 3.861630 3.062453 18 H 4.614291 2.104076 6.007768 4.923591 2.687827 19 H 4.869642 1.801205 4.758075 2.439887 1.082745 11 12 13 14 15 11 C 0.000000 12 H 2.652765 0.000000 13 H 4.585011 2.495791 0.000000 14 H 1.082763 2.457666 4.774344 0.000000 15 O 2.148477 4.044581 5.568406 2.577762 0.000000 16 S 3.151295 4.891261 5.862501 3.848582 1.445436 17 O 4.191531 5.316372 5.738914 4.848276 2.597201 18 H 1.083993 3.722602 5.571472 1.806233 2.169013 19 H 3.979710 5.593330 5.927991 5.042139 3.719655 16 17 18 19 16 S 0.000000 17 O 1.425532 0.000000 18 H 3.050109 4.318382 0.000000 19 H 2.815873 3.203269 3.719155 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 2.509425 -1.183764 -0.237885 2 6 0 1.430165 -1.405452 0.546266 3 6 0 0.494552 -0.333865 0.889074 4 6 0 0.773970 1.003099 0.354363 5 6 0 1.942380 1.164305 -0.511319 6 6 0 2.773468 0.133969 -0.784943 7 1 0 -1.240170 0.136276 2.086173 8 1 0 3.208954 -1.982284 -0.485614 9 1 0 1.218857 -2.393660 0.954139 10 6 0 -0.663635 -0.616410 1.561134 11 6 0 -0.095191 2.034721 0.537500 12 1 0 2.117385 2.159794 -0.920591 13 1 0 3.649635 0.253730 -1.418691 14 1 0 -0.017866 2.966131 -0.009194 15 8 0 -1.766109 1.126789 -0.462324 16 16 0 -2.077668 -0.273265 -0.283257 17 8 0 -1.847604 -1.373684 -1.159780 18 1 0 -0.877147 2.048974 1.288087 19 1 0 -0.898080 -1.621174 1.889496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6463229 0.8048285 0.6860455 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5705225495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.020817 0.000039 -0.012281 Ang= -2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.548213008619E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333857 0.000339812 -0.000193989 2 6 -0.000402929 0.000099692 0.000117986 3 6 0.001427080 0.000465066 -0.001517440 4 6 0.001515303 -0.002124162 0.000170792 5 6 -0.000387841 0.000212028 0.000558308 6 6 0.000098736 -0.000567467 0.000035611 7 1 -0.000074647 0.000019553 -0.000112909 8 1 -0.000013143 0.000012435 -0.000018133 9 1 -0.000042190 0.000004655 -0.000050064 10 6 0.000414383 0.000217337 0.002572427 11 6 -0.000265063 0.001849179 0.000613062 12 1 0.000012959 -0.000003717 0.000033061 13 1 -0.000026135 -0.000013743 0.000000733 14 1 0.000539319 0.000265780 0.000109145 15 8 -0.002490265 0.000890594 -0.000325619 16 16 -0.000458333 -0.000964578 -0.003042464 17 8 -0.000363300 -0.000718242 0.000715019 18 1 0.000227331 0.000004646 0.000399229 19 1 -0.000045123 0.000011134 -0.000064756 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042464 RMS 0.000865104 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 0.004602600 RMS 0.001053659 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00870 0.00232 0.00483 0.00798 0.00997 Eigenvalues --- 0.01224 0.01819 0.01902 0.02238 0.02292 Eigenvalues --- 0.02476 0.02619 0.02839 0.03003 0.03050 Eigenvalues --- 0.03405 0.05426 0.06948 0.08264 0.08738 Eigenvalues --- 0.10207 0.10387 0.10815 0.10933 0.11141 Eigenvalues --- 0.11281 0.12843 0.14692 0.14838 0.16480 Eigenvalues --- 0.17712 0.23616 0.25967 0.26223 0.26581 Eigenvalues --- 0.26862 0.27356 0.27461 0.27867 0.28006 Eigenvalues --- 0.34991 0.39510 0.41112 0.44934 0.46575 Eigenvalues --- 0.49825 0.61251 0.65164 0.70525 0.71549 Eigenvalues --- 0.86751 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.73963 0.30142 -0.29425 0.23721 -0.21595 R19 D15 D25 A25 D10 1 -0.16841 0.14150 0.12486 -0.11820 -0.10910 RFO step: Lambda0=9.798828975D-04 Lambda=-3.04338004D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04323082 RMS(Int)= 0.00324837 Iteration 2 RMS(Cart)= 0.00783448 RMS(Int)= 0.00030232 Iteration 3 RMS(Cart)= 0.00001538 RMS(Int)= 0.00030197 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55556 0.00013 0.00000 0.00459 0.00459 2.56016 R2 2.74200 -0.00050 0.00000 -0.00652 -0.00653 2.73547 R3 2.06001 -0.00001 0.00000 0.00010 0.00010 2.06011 R4 2.76520 -0.00020 0.00000 -0.00744 -0.00743 2.75777 R5 2.05934 -0.00001 0.00000 -0.00057 -0.00057 2.05877 R6 2.77183 -0.00062 0.00000 -0.01889 -0.01888 2.75294 R7 2.58616 0.00089 0.00000 0.01680 0.01680 2.60296 R8 2.76480 -0.00036 0.00000 -0.00893 -0.00893 2.75587 R9 2.57254 0.00260 0.00000 0.01875 0.01875 2.59129 R10 2.55439 0.00028 0.00000 0.00484 0.00483 2.55923 R11 2.06069 -0.00001 0.00000 -0.00017 -0.00017 2.06052 R12 2.05594 -0.00002 0.00000 -0.00046 -0.00046 2.05547 R13 2.04806 0.00000 0.00000 0.00077 0.00077 2.04883 R14 2.04609 -0.00002 0.00000 0.00059 0.00059 2.04668 R15 2.04613 0.00022 0.00000 0.00154 0.00154 2.04767 R16 4.06003 0.00337 0.00000 -0.22860 -0.22864 3.83139 R17 2.04845 0.00007 0.00000 0.00103 0.00125 2.04970 R18 2.73148 0.00146 0.00000 0.02026 0.02026 2.75174 R19 4.09884 0.00080 0.00000 -0.04871 -0.04878 4.05006 R20 2.69387 0.00010 0.00000 0.00368 0.00368 2.69754 A1 2.10914 -0.00015 0.00000 -0.00076 -0.00079 2.10834 A2 2.12212 0.00009 0.00000 -0.00174 -0.00172 2.12040 A3 2.05193 0.00007 0.00000 0.00249 0.00251 2.05443 A4 2.12477 0.00003 0.00000 -0.00302 -0.00305 2.12172 A5 2.11815 0.00000 0.00000 -0.00033 -0.00031 2.11783 A6 2.04027 -0.00003 0.00000 0.00335 0.00336 2.04363 A7 2.04912 0.00019 0.00000 0.00333 0.00322 2.05235 A8 2.10015 -0.00013 0.00000 0.00224 0.00218 2.10233 A9 2.12754 0.00003 0.00000 -0.00788 -0.00793 2.11961 A10 2.05812 -0.00015 0.00000 0.00407 0.00392 2.06203 A11 2.11772 0.00108 0.00000 -0.00706 -0.00713 2.11059 A12 2.10131 -0.00088 0.00000 0.00021 0.00011 2.10143 A13 2.12562 0.00018 0.00000 -0.00263 -0.00267 2.12295 A14 2.03848 -0.00009 0.00000 0.00412 0.00414 2.04262 A15 2.11905 -0.00009 0.00000 -0.00153 -0.00152 2.11753 A16 2.09905 -0.00008 0.00000 -0.00182 -0.00186 2.09719 A17 2.05571 0.00003 0.00000 0.00307 0.00309 2.05881 A18 2.12840 0.00005 0.00000 -0.00126 -0.00124 2.12716 A19 2.14685 0.00001 0.00000 -0.00629 -0.00687 2.13997 A20 2.12206 0.00004 0.00000 -0.00927 -0.00986 2.11220 A21 1.96316 0.00000 0.00000 -0.00327 -0.00390 1.95926 A22 2.13928 -0.00031 0.00000 -0.00831 -0.00865 2.13063 A23 1.68474 0.00460 0.00000 0.03507 0.03523 1.71998 A24 2.16963 -0.00056 0.00000 -0.00615 -0.00738 2.16225 A25 1.75595 -0.00291 0.00000 -0.05244 -0.05235 1.70360 A26 1.97123 0.00077 0.00000 0.00940 0.00882 1.98004 A27 2.11684 0.00273 0.00000 0.01057 0.00938 2.12622 A28 1.98251 0.00197 0.00000 0.01653 0.01803 2.00054 A29 2.26106 0.00287 0.00000 0.00433 0.00433 2.26539 D1 -0.01191 0.00018 0.00000 -0.00183 -0.00188 -0.01379 D2 3.13179 0.00043 0.00000 -0.00134 -0.00136 3.13043 D3 3.13348 -0.00007 0.00000 -0.00122 -0.00127 3.13221 D4 -0.00600 0.00018 0.00000 -0.00073 -0.00075 -0.00675 D5 0.00516 -0.00020 0.00000 0.00817 0.00812 0.01328 D6 -3.12975 -0.00020 0.00000 0.00910 0.00908 -3.12067 D7 -3.14009 0.00004 0.00000 0.00757 0.00753 -3.13256 D8 0.00819 0.00004 0.00000 0.00850 0.00848 0.01667 D9 -0.00591 0.00024 0.00000 -0.01809 -0.01804 -0.02394 D10 3.01685 0.00098 0.00000 -0.04010 -0.04012 2.97673 D11 3.13367 0.00000 0.00000 -0.01856 -0.01854 3.11513 D12 -0.12676 0.00075 0.00000 -0.04057 -0.04062 -0.16738 D13 0.02918 -0.00062 0.00000 0.03122 0.03127 0.06045 D14 3.05339 -0.00016 0.00000 0.00431 0.00437 3.05776 D15 -2.99159 -0.00137 0.00000 0.05285 0.05284 -2.93875 D16 0.03262 -0.00090 0.00000 0.02594 0.02594 0.05856 D17 2.82184 -0.00028 0.00000 -0.06488 -0.06481 2.75703 D18 0.04388 -0.00046 0.00000 0.00056 0.00042 0.04430 D19 -0.44405 0.00051 0.00000 -0.08708 -0.08695 -0.53099 D20 3.06118 0.00033 0.00000 -0.02164 -0.02171 3.03946 D21 -0.03703 0.00063 0.00000 -0.02629 -0.02630 -0.06333 D22 3.11326 0.00038 0.00000 -0.02108 -0.02111 3.09215 D23 -3.06238 0.00003 0.00000 0.00087 0.00096 -3.06142 D24 0.08790 -0.00022 0.00000 0.00608 0.00615 0.09405 D25 -2.91734 -0.00193 0.00000 0.04779 0.04780 -2.86954 D26 -1.04919 -0.00236 0.00000 0.00543 0.00542 -1.04377 D27 0.31400 -0.00058 0.00000 0.12176 0.12166 0.43567 D28 0.10399 -0.00140 0.00000 0.02046 0.02054 0.12453 D29 1.97214 -0.00183 0.00000 -0.02190 -0.02185 1.95029 D30 -2.94785 -0.00005 0.00000 0.09443 0.09440 -2.85346 D31 0.01996 -0.00022 0.00000 0.00637 0.00636 0.02632 D32 -3.12860 -0.00022 0.00000 0.00542 0.00539 -3.12321 D33 -3.13072 0.00005 0.00000 0.00095 0.00098 -3.12974 D34 0.00390 0.00004 0.00000 0.00000 0.00000 0.00391 D35 0.71919 -0.00054 0.00000 -0.04675 -0.04588 0.67330 D36 2.89981 -0.00023 0.00000 -0.05887 -0.05909 2.84072 D37 -1.81008 0.00020 0.00000 0.05342 0.05314 -1.75694 D38 -2.36379 0.00001 0.00000 0.02745 0.02773 -2.33606 Item Value Threshold Converged? Maximum Force 0.004603 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.123247 0.001800 NO RMS Displacement 0.045808 0.001200 NO Predicted change in Energy= 3.838205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.485057 -1.260974 -0.173919 2 6 0 1.396170 -1.417831 0.616741 3 6 0 0.489610 -0.309135 0.897167 4 6 0 0.812318 0.988874 0.319859 5 6 0 1.971557 1.081360 -0.560128 6 6 0 2.778887 0.017658 -0.785610 7 1 0 -1.240673 0.248536 2.070884 8 1 0 3.166222 -2.087893 -0.375608 9 1 0 1.160961 -2.378678 1.073203 10 6 0 -0.708441 -0.532192 1.539218 11 6 0 -0.041323 2.053186 0.457237 12 1 0 2.168781 2.050244 -1.019795 13 1 0 3.654039 0.086678 -1.427840 14 1 0 0.044569 2.942574 -0.155752 15 8 0 -1.667141 1.255056 -0.454029 16 16 0 -2.031932 -0.144581 -0.285695 17 8 0 -1.815108 -1.256186 -1.154610 18 1 0 -0.757283 2.153763 1.265790 19 1 0 -0.981523 -1.522225 1.883120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354778 0.000000 3 C 2.456630 1.459348 0.000000 4 C 2.846698 2.494244 1.456794 0.000000 5 C 2.428861 2.821710 2.500670 1.458344 0.000000 6 C 1.447550 2.437032 2.859951 2.456159 1.354284 7 H 4.604218 3.441548 2.163906 2.798027 4.234883 8 H 1.090164 2.137012 3.456614 3.935864 3.391966 9 H 2.134902 1.089453 2.182822 3.468355 3.911099 10 C 3.696537 2.462662 1.377429 2.472485 3.767385 11 C 4.214809 3.760291 2.460892 1.371254 2.455843 12 H 3.432158 3.911870 3.472899 2.182011 1.090380 13 H 2.180597 3.397327 3.946635 3.455978 2.138471 14 H 4.860672 4.629979 3.446783 2.152345 2.709413 15 O 4.863088 4.204135 2.987307 2.611029 3.644387 16 S 4.654248 3.766622 2.790056 3.121085 4.195971 17 O 4.410578 3.670983 3.227757 3.757355 4.489583 18 H 4.924019 4.220771 2.785048 2.171497 3.454069 19 H 4.039410 2.695929 2.146607 3.459373 4.633443 6 7 8 9 10 6 C 0.000000 7 H 4.936570 0.000000 8 H 2.179787 5.555622 0.000000 9 H 3.437338 3.696683 2.490919 0.000000 10 C 4.227128 1.084194 4.593449 2.668585 0.000000 11 C 3.693458 2.701677 5.303820 4.633176 2.880956 12 H 2.135060 4.941945 4.305118 5.001170 4.636370 13 H 1.087710 6.018759 2.464532 4.306812 5.312029 14 H 4.053190 3.723922 5.924411 5.574261 3.938775 15 O 4.626907 2.751390 5.877317 4.851250 2.843659 16 S 4.839444 2.516763 5.550257 4.127028 2.287395 17 O 4.781592 3.605271 5.110012 3.883313 3.000931 18 H 4.612558 2.124084 6.006640 4.925421 2.700278 19 H 4.861485 1.799447 4.756639 2.445345 1.083055 11 12 13 14 15 11 C 0.000000 12 H 2.658231 0.000000 13 H 4.590901 2.495613 0.000000 14 H 1.083580 2.460711 4.775209 0.000000 15 O 2.027487 3.958120 5.534291 2.422115 0.000000 16 S 3.056902 4.796056 5.804157 3.722804 1.456157 17 O 4.086111 5.178998 5.638218 4.699543 2.611330 18 H 1.084653 3.714360 5.566709 1.812725 2.143197 19 H 3.962408 5.577980 5.919413 5.014409 3.693999 16 17 18 19 16 S 0.000000 17 O 1.427478 0.000000 18 H 3.051920 4.313361 0.000000 19 H 2.775792 3.161241 3.734202 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 2.545188 -1.113448 -0.226998 2 6 0 1.469315 -1.383624 0.550772 3 6 0 0.489441 -0.354612 0.883453 4 6 0 0.723301 0.989833 0.373526 5 6 0 1.873756 1.205160 -0.496448 6 6 0 2.751561 0.211469 -0.772349 7 1 0 -1.274987 0.024276 2.077492 8 1 0 3.281021 -1.880971 -0.467653 9 1 0 1.299860 -2.380068 0.957332 10 6 0 -0.690813 -0.690645 1.509069 11 6 0 -0.200731 1.985445 0.561297 12 1 0 2.004768 2.207198 -0.905943 13 1 0 3.620131 0.372112 -1.407087 14 1 0 -0.175358 2.908468 -0.005739 15 8 0 -1.768356 1.125916 -0.394981 16 16 0 -2.037210 -0.301968 -0.298781 17 8 0 -1.745156 -1.350932 -1.221859 18 1 0 -0.922039 1.996185 1.371280 19 1 0 -0.896046 -1.713049 1.801604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6677158 0.8212808 0.7008339 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0697603283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 -0.013180 0.004323 -0.012681 Ang= -2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.577329924459E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001185029 0.001243165 -0.000987165 2 6 -0.001451448 0.000779706 0.000981551 3 6 0.005398137 0.001788990 -0.003434927 4 6 0.004550098 -0.006596472 -0.000768341 5 6 -0.001469363 0.000907755 0.001691021 6 6 0.000439412 -0.002024381 0.000270117 7 1 0.000462553 0.000037793 0.000894018 8 1 -0.000047410 -0.000002475 -0.000055391 9 1 -0.000089889 -0.000022651 -0.000134328 10 6 -0.005729007 0.000570008 -0.000839983 11 6 -0.008597340 0.001867000 -0.002864270 12 1 0.000036441 -0.000005822 0.000047342 13 1 -0.000033956 -0.000010069 0.000001951 14 1 0.000814796 0.000811224 0.000335365 15 8 0.004466110 0.006235614 0.001109729 16 16 -0.000735900 -0.005253250 0.002645971 17 8 0.000245957 -0.000569722 -0.000334103 18 1 0.000480722 0.000326053 0.001244458 19 1 0.000075058 -0.000082464 0.000196986 ------------------------------------------------------------------- Cartesian Forces: Max 0.008597340 RMS 0.002464951 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 0.005986953 RMS 0.001724177 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03464 0.00413 0.00493 0.00806 0.00998 Eigenvalues --- 0.01236 0.01830 0.01931 0.02238 0.02296 Eigenvalues --- 0.02475 0.02643 0.02873 0.03024 0.03055 Eigenvalues --- 0.03480 0.05415 0.06959 0.08235 0.08708 Eigenvalues --- 0.10249 0.10386 0.10815 0.10933 0.11140 Eigenvalues --- 0.11281 0.12822 0.14692 0.14828 0.16460 Eigenvalues --- 0.17691 0.23569 0.25928 0.26221 0.26580 Eigenvalues --- 0.26856 0.27321 0.27461 0.27860 0.28006 Eigenvalues --- 0.34707 0.39499 0.41098 0.44873 0.46354 Eigenvalues --- 0.49810 0.61194 0.65158 0.70507 0.71530 Eigenvalues --- 0.86672 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.72893 0.31650 -0.29907 0.26392 -0.23441 R19 R18 D15 A29 R7 1 -0.15652 0.11959 0.10747 -0.10443 0.09859 RFO step: Lambda0=1.581716027D-03 Lambda=-7.14706012D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03907528 RMS(Int)= 0.00051355 Iteration 2 RMS(Cart)= 0.00079285 RMS(Int)= 0.00011922 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00011922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56016 0.00109 0.00000 -0.00169 -0.00167 2.55849 R2 2.73547 -0.00111 0.00000 0.00226 0.00228 2.73776 R3 2.06011 -0.00002 0.00000 -0.00014 -0.00014 2.05998 R4 2.75777 -0.00122 0.00000 0.00270 0.00269 2.76046 R5 2.05877 -0.00002 0.00000 0.00024 0.00024 2.05901 R6 2.75294 -0.00402 0.00000 0.00727 0.00725 2.76019 R7 2.60296 0.00455 0.00000 -0.00683 -0.00683 2.59613 R8 2.75587 -0.00158 0.00000 0.00303 0.00302 2.75889 R9 2.59129 0.00494 0.00000 -0.00611 -0.00611 2.58518 R10 2.55923 0.00124 0.00000 -0.00157 -0.00156 2.55766 R11 2.06052 -0.00002 0.00000 0.00000 0.00000 2.06052 R12 2.05547 -0.00003 0.00000 0.00021 0.00021 2.05569 R13 2.04883 0.00024 0.00000 -0.00093 -0.00093 2.04789 R14 2.04668 0.00012 0.00000 -0.00076 -0.00076 2.04592 R15 2.04767 0.00054 0.00000 -0.00032 -0.00032 2.04735 R16 3.83139 -0.00459 0.00000 0.15791 0.15801 3.98940 R17 2.04970 0.00060 0.00000 -0.00084 -0.00068 2.04901 R18 2.75174 0.00599 0.00000 -0.00902 -0.00902 2.74272 R19 4.05006 -0.00026 0.00000 0.02754 0.02737 4.07743 R20 2.69754 0.00068 0.00000 -0.00347 -0.00347 2.69407 A1 2.10834 -0.00033 0.00000 0.00020 0.00017 2.10852 A2 2.12040 0.00017 0.00000 0.00072 0.00073 2.12113 A3 2.05443 0.00016 0.00000 -0.00092 -0.00090 2.05353 A4 2.12172 -0.00051 0.00000 0.00077 0.00071 2.12242 A5 2.11783 0.00026 0.00000 0.00040 0.00043 2.11827 A6 2.04363 0.00025 0.00000 -0.00117 -0.00114 2.04249 A7 2.05235 0.00076 0.00000 0.00004 -0.00012 2.05223 A8 2.10233 0.00173 0.00000 -0.00002 -0.00003 2.10230 A9 2.11961 -0.00257 0.00000 0.00244 0.00243 2.12204 A10 2.06203 0.00088 0.00000 -0.00164 -0.00180 2.06024 A11 2.11059 -0.00378 0.00000 0.00317 0.00318 2.11377 A12 2.10143 0.00282 0.00000 0.00079 0.00079 2.10222 A13 2.12295 -0.00051 0.00000 0.00124 0.00116 2.12411 A14 2.04262 0.00026 0.00000 -0.00149 -0.00146 2.04116 A15 2.11753 0.00025 0.00000 0.00030 0.00034 2.11787 A16 2.09719 -0.00031 0.00000 0.00121 0.00117 2.09836 A17 2.05881 0.00015 0.00000 -0.00140 -0.00138 2.05743 A18 2.12716 0.00016 0.00000 0.00019 0.00021 2.12737 A19 2.13997 -0.00030 0.00000 0.00378 0.00353 2.14350 A20 2.11220 -0.00005 0.00000 0.00650 0.00624 2.11844 A21 1.95926 0.00000 0.00000 0.00450 0.00423 1.96349 A22 2.13063 0.00024 0.00000 0.00153 0.00142 2.13204 A23 1.71998 -0.00574 0.00000 -0.01173 -0.01189 1.70809 A24 2.16225 0.00012 0.00000 0.00242 0.00223 2.16448 A25 1.70360 0.00463 0.00000 0.04936 0.04931 1.75290 A26 1.98004 -0.00038 0.00000 -0.00097 -0.00091 1.97914 A27 2.12622 -0.00305 0.00000 -0.00756 -0.00803 2.11819 A28 2.00054 -0.00246 0.00000 -0.00527 -0.00464 1.99591 A29 2.26539 0.00003 0.00000 0.01183 0.01183 2.27722 D1 -0.01379 -0.00027 0.00000 -0.00014 -0.00015 -0.01394 D2 3.13043 -0.00045 0.00000 0.00014 0.00015 3.13058 D3 3.13221 0.00003 0.00000 -0.00013 -0.00015 3.13207 D4 -0.00675 -0.00015 0.00000 0.00015 0.00015 -0.00660 D5 0.01328 0.00009 0.00000 -0.01015 -0.01017 0.00312 D6 -3.12067 0.00021 0.00000 -0.01034 -0.01036 -3.13103 D7 -3.13256 -0.00019 0.00000 -0.01015 -0.01016 3.14046 D8 0.01667 -0.00007 0.00000 -0.01035 -0.01036 0.00631 D9 -0.02394 0.00007 0.00000 0.02365 0.02367 -0.00027 D10 2.97673 -0.00075 0.00000 0.04317 0.04318 3.01991 D11 3.11513 0.00024 0.00000 0.02338 0.02339 3.13852 D12 -0.16738 -0.00058 0.00000 0.04290 0.04289 -0.12449 D13 0.06045 0.00031 0.00000 -0.03650 -0.03648 0.02397 D14 3.05776 -0.00004 0.00000 -0.01822 -0.01820 3.03956 D15 -2.93875 0.00076 0.00000 -0.05600 -0.05600 -2.99475 D16 0.05856 0.00042 0.00000 -0.03773 -0.03773 0.02084 D17 2.75703 -0.00055 0.00000 0.04196 0.04200 2.79903 D18 0.04430 0.00045 0.00000 -0.00121 -0.00125 0.04305 D19 -0.53099 -0.00112 0.00000 0.06204 0.06208 -0.46891 D20 3.03946 -0.00011 0.00000 0.01886 0.01883 3.05829 D21 -0.06333 -0.00045 0.00000 0.02780 0.02780 -0.03553 D22 3.09215 -0.00034 0.00000 0.02394 0.02392 3.11607 D23 -3.06142 0.00047 0.00000 0.00942 0.00944 -3.05199 D24 0.09405 0.00057 0.00000 0.00555 0.00556 0.09961 D25 -2.86954 0.00130 0.00000 -0.03748 -0.03749 -2.90703 D26 -1.04377 0.00310 0.00000 0.01529 0.01518 -1.02859 D27 0.43567 0.00152 0.00000 -0.06097 -0.06087 0.37480 D28 0.12453 0.00077 0.00000 -0.01898 -0.01899 0.10554 D29 1.95029 0.00257 0.00000 0.03379 0.03369 1.98398 D30 -2.85346 0.00099 0.00000 -0.04247 -0.04236 -2.89581 D31 0.02632 0.00023 0.00000 -0.00415 -0.00416 0.02216 D32 -3.12321 0.00010 0.00000 -0.00395 -0.00397 -3.12718 D33 -3.12974 0.00012 0.00000 -0.00013 -0.00013 -3.12988 D34 0.00391 0.00000 0.00000 0.00007 0.00006 0.00397 D35 0.67330 0.00030 0.00000 0.00439 0.00447 0.67777 D36 2.84072 0.00029 0.00000 0.01635 0.01651 2.85724 D37 -1.75694 0.00003 0.00000 -0.00578 -0.00601 -1.76295 D38 -2.33606 0.00031 0.00000 0.00678 0.00702 -2.32904 Item Value Threshold Converged? Maximum Force 0.005987 0.000450 NO RMS Force 0.001724 0.000300 NO Maximum Displacement 0.114369 0.001800 NO RMS Displacement 0.039061 0.001200 NO Predicted change in Energy= 4.633224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477586 -1.262092 -0.190652 2 6 0 1.382394 -1.419650 0.589577 3 6 0 0.489167 -0.303415 0.889612 4 6 0 0.818292 0.999117 0.316439 5 6 0 1.996459 1.093997 -0.540503 6 6 0 2.794394 0.025879 -0.773461 7 1 0 -1.224535 0.275299 2.074375 8 1 0 3.148157 -2.093955 -0.406614 9 1 0 1.129955 -2.386392 1.024171 10 6 0 -0.689166 -0.516165 1.563132 11 6 0 -0.028465 2.065077 0.451377 12 1 0 2.211649 2.069032 -0.978597 13 1 0 3.680315 0.096327 -1.400789 14 1 0 0.084585 2.969130 -0.134869 15 8 0 -1.718159 1.211991 -0.483462 16 16 0 -2.065716 -0.183496 -0.287668 17 8 0 -1.852476 -1.316707 -1.126008 18 1 0 -0.785127 2.144680 1.223914 19 1 0 -0.964562 -1.500421 1.920261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353893 0.000000 3 C 2.457609 1.460773 0.000000 4 C 2.850169 2.498650 1.460630 0.000000 5 C 2.430028 2.823576 2.503980 1.459941 0.000000 6 C 1.448759 2.437451 2.861523 2.457652 1.353457 7 H 4.604304 3.445802 2.162255 2.790590 4.228789 8 H 1.090092 2.136587 3.457812 3.939311 3.392252 9 H 2.134468 1.089582 2.183463 3.472707 3.913074 10 C 3.696009 2.460784 1.373813 2.474420 3.772332 11 C 4.214564 3.762040 2.463686 1.368019 2.455023 12 H 3.433362 3.913789 3.476443 2.182495 1.090379 13 H 2.180892 3.397084 3.948310 3.457611 2.137945 14 H 4.861359 4.633630 3.452941 2.150106 2.708491 15 O 4.879661 4.205993 3.008999 2.668096 3.716929 16 S 4.670586 3.766577 2.815635 3.175062 4.265815 17 O 4.430272 3.663089 3.251581 3.817944 4.579150 18 H 4.924671 4.219595 2.780063 2.169511 3.457502 19 H 4.044890 2.699156 2.146716 3.463885 4.642629 6 7 8 9 10 6 C 0.000000 7 H 4.931953 0.000000 8 H 2.180234 5.557796 0.000000 9 H 3.438152 3.705556 2.491146 0.000000 10 C 4.229500 1.083699 4.592861 2.664100 0.000000 11 C 3.691489 2.695925 5.303265 4.635257 2.887098 12 H 2.134514 4.934114 4.305192 5.003195 4.643099 13 H 1.087823 6.013846 2.463516 4.306816 5.315292 14 H 4.051369 3.721731 5.924031 5.578333 3.953376 15 O 4.674836 2.768318 5.883554 4.830431 2.869476 16 S 4.888814 2.548985 5.554140 4.097071 2.330455 17 O 4.849766 3.629220 5.111553 3.829150 3.037372 18 H 4.614303 2.100226 6.007942 4.923216 2.684097 19 H 4.869853 1.801254 4.762466 2.444365 1.082655 11 12 13 14 15 11 C 0.000000 12 H 2.657622 0.000000 13 H 4.589285 2.495354 0.000000 14 H 1.083410 2.458954 4.773345 0.000000 15 O 2.111100 4.052539 5.588355 2.541445 0.000000 16 S 3.122925 4.883351 5.859540 3.819188 1.451383 17 O 4.153508 5.291699 5.716988 4.806555 2.612512 18 H 1.084291 3.719872 5.570007 1.811742 2.157681 19 H 3.968207 5.588622 5.929068 5.030025 3.701752 16 17 18 19 16 S 0.000000 17 O 1.425641 0.000000 18 H 3.056990 4.317704 0.000000 19 H 2.796746 3.178348 3.715354 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 2.518087 -1.168686 -0.228734 2 6 0 1.432032 -1.398663 0.546264 3 6 0 0.491681 -0.332501 0.882262 4 6 0 0.763027 1.000847 0.351228 5 6 0 1.934575 1.174306 -0.502479 6 6 0 2.777744 0.149896 -0.769865 7 1 0 -1.243605 0.132851 2.085415 8 1 0 3.223784 -1.963265 -0.471504 9 1 0 1.222498 -2.388926 0.949579 10 6 0 -0.675215 -0.617771 1.548848 11 6 0 -0.128983 2.024131 0.520587 12 1 0 2.106529 2.171345 -0.909017 13 1 0 3.658755 0.278885 -1.394798 14 1 0 -0.056231 2.950617 -0.036288 15 8 0 -1.781565 1.128942 -0.440845 16 16 0 -2.067903 -0.285896 -0.289982 17 8 0 -1.807033 -1.381245 -1.164401 18 1 0 -0.887135 2.045922 1.295453 19 1 0 -0.907047 -1.624028 1.874181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561492 0.8093677 0.6883258 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9653794026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.012612 -0.002282 0.009284 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540438989111E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039172 -0.000076293 0.000108426 2 6 0.000083836 -0.000042401 -0.000032511 3 6 -0.000379243 -0.000083798 0.000332991 4 6 -0.000444113 0.000361094 -0.000411570 5 6 0.000138692 -0.000050178 -0.000099064 6 6 -0.000033643 0.000133556 -0.000051138 7 1 -0.000071073 0.000002601 -0.000142103 8 1 -0.000007853 -0.000011323 -0.000017991 9 1 -0.000037052 -0.000021316 -0.000054350 10 6 0.000332224 -0.000183563 0.000122888 11 6 0.000773412 0.000049399 0.000448767 12 1 0.000017542 0.000010059 0.000014891 13 1 0.000018029 0.000007348 0.000015983 14 1 -0.000161167 -0.000065989 0.000027586 15 8 -0.000183160 -0.000532611 -0.000355754 16 16 0.000136051 0.000533795 0.000045980 17 8 -0.000059095 -0.000030484 -0.000023968 18 1 -0.000145064 -0.000016905 -0.000017307 19 1 0.000060849 0.000017009 0.000088242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773412 RMS 0.000215728 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 0.000499387 RMS 0.000125681 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03993 0.00501 0.00732 0.00811 0.00994 Eigenvalues --- 0.01253 0.01838 0.01955 0.02237 0.02305 Eigenvalues --- 0.02462 0.02670 0.02871 0.03046 0.03086 Eigenvalues --- 0.03474 0.05412 0.06968 0.08263 0.08736 Eigenvalues --- 0.10228 0.10384 0.10815 0.10933 0.11140 Eigenvalues --- 0.11281 0.12838 0.14692 0.14837 0.16478 Eigenvalues --- 0.17708 0.23603 0.25960 0.26223 0.26580 Eigenvalues --- 0.26860 0.27347 0.27462 0.27866 0.28006 Eigenvalues --- 0.34715 0.39504 0.41111 0.44906 0.46362 Eigenvalues --- 0.49809 0.61203 0.65165 0.70509 0.71531 Eigenvalues --- 0.86716 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.71532 0.31922 -0.30582 0.26293 -0.24087 R19 R18 A29 D15 R7 1 -0.16664 0.12570 -0.11038 0.10941 0.10292 RFO step: Lambda0=8.060616423D-06 Lambda=-1.50517516D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491737 RMS(Int)= 0.00003766 Iteration 2 RMS(Cart)= 0.00007386 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55849 -0.00005 0.00000 0.00009 0.00009 2.55857 R2 2.73776 0.00008 0.00000 -0.00005 -0.00005 2.73770 R3 2.05998 0.00001 0.00000 0.00003 0.00003 2.06001 R4 2.76046 0.00008 0.00000 -0.00006 -0.00006 2.76040 R5 2.05901 0.00001 0.00000 0.00003 0.00003 2.05904 R6 2.76019 0.00044 0.00000 -0.00010 -0.00010 2.76009 R7 2.59613 -0.00022 0.00000 0.00034 0.00034 2.59647 R8 2.75889 0.00014 0.00000 -0.00027 -0.00027 2.75862 R9 2.58518 -0.00026 0.00000 0.00033 0.00033 2.58551 R10 2.55766 -0.00008 0.00000 0.00008 0.00008 2.55774 R11 2.06052 0.00001 0.00000 -0.00001 -0.00001 2.06050 R12 2.05569 0.00001 0.00000 -0.00002 -0.00002 2.05567 R13 2.04789 -0.00003 0.00000 -0.00011 -0.00011 2.04779 R14 2.04592 0.00000 0.00000 0.00005 0.00005 2.04597 R15 2.04735 -0.00009 0.00000 -0.00023 -0.00023 2.04711 R16 3.98940 0.00016 0.00000 -0.01780 -0.01780 3.97160 R17 2.04901 0.00004 0.00000 0.00038 0.00039 2.04940 R18 2.74272 -0.00050 0.00000 0.00013 0.00013 2.74284 R19 4.07743 0.00011 0.00000 0.00516 0.00515 4.08258 R20 2.69407 0.00003 0.00000 0.00029 0.00029 2.69436 A1 2.10852 0.00004 0.00000 0.00011 0.00011 2.10863 A2 2.12113 -0.00002 0.00000 -0.00012 -0.00012 2.12101 A3 2.05353 -0.00002 0.00000 0.00001 0.00001 2.05354 A4 2.12242 0.00006 0.00000 -0.00001 -0.00001 2.12242 A5 2.11827 -0.00003 0.00000 -0.00007 -0.00007 2.11820 A6 2.04249 -0.00003 0.00000 0.00008 0.00008 2.04257 A7 2.05223 -0.00010 0.00000 -0.00026 -0.00026 2.05197 A8 2.10230 -0.00025 0.00000 -0.00021 -0.00021 2.10209 A9 2.12204 0.00036 0.00000 0.00026 0.00026 2.12231 A10 2.06024 -0.00006 0.00000 0.00045 0.00045 2.06069 A11 2.11377 0.00026 0.00000 -0.00098 -0.00098 2.11279 A12 2.10222 -0.00019 0.00000 0.00072 0.00072 2.10294 A13 2.12411 0.00004 0.00000 -0.00020 -0.00020 2.12391 A14 2.04116 -0.00002 0.00000 0.00013 0.00013 2.04129 A15 2.11787 -0.00002 0.00000 0.00006 0.00006 2.11793 A16 2.09836 0.00002 0.00000 -0.00007 -0.00007 2.09829 A17 2.05743 -0.00001 0.00000 0.00008 0.00008 2.05751 A18 2.12737 -0.00001 0.00000 -0.00001 -0.00001 2.12736 A19 2.14350 0.00002 0.00000 0.00004 0.00004 2.14354 A20 2.11844 -0.00002 0.00000 -0.00045 -0.00046 2.11799 A21 1.96349 0.00001 0.00000 -0.00042 -0.00042 1.96307 A22 2.13204 0.00002 0.00000 0.00064 0.00063 2.13267 A23 1.70809 0.00008 0.00000 -0.00325 -0.00326 1.70483 A24 2.16448 0.00003 0.00000 -0.00006 -0.00006 2.16443 A25 1.75290 -0.00023 0.00000 -0.00701 -0.00701 1.74589 A26 1.97914 -0.00003 0.00000 -0.00056 -0.00055 1.97859 A27 2.11819 0.00004 0.00000 0.00127 0.00126 2.11944 A28 1.99591 -0.00002 0.00000 -0.00706 -0.00703 1.98887 A29 2.27722 0.00007 0.00000 0.00030 0.00030 2.27753 D1 -0.01394 0.00002 0.00000 -0.00067 -0.00067 -0.01461 D2 3.13058 0.00001 0.00000 -0.00197 -0.00197 3.12861 D3 3.13207 0.00001 0.00000 0.00023 0.00023 3.13229 D4 -0.00660 0.00000 0.00000 -0.00107 -0.00107 -0.00768 D5 0.00312 -0.00002 0.00000 -0.00180 -0.00180 0.00132 D6 -3.13103 -0.00003 0.00000 -0.00194 -0.00194 -3.13297 D7 3.14046 -0.00001 0.00000 -0.00267 -0.00267 3.13780 D8 0.00631 -0.00002 0.00000 -0.00280 -0.00281 0.00351 D9 -0.00027 0.00001 0.00000 0.00336 0.00336 0.00309 D10 3.01991 0.00009 0.00000 0.00152 0.00152 3.02143 D11 3.13852 0.00003 0.00000 0.00460 0.00460 -3.14007 D12 -0.12449 0.00011 0.00000 0.00276 0.00277 -0.12173 D13 0.02397 -0.00005 0.00000 -0.00360 -0.00360 0.02037 D14 3.03956 0.00004 0.00000 -0.00181 -0.00181 3.03775 D15 -2.99475 -0.00009 0.00000 -0.00171 -0.00171 -2.99646 D16 0.02084 0.00001 0.00000 0.00009 0.00009 0.02092 D17 2.79903 0.00011 0.00000 0.00021 0.00021 2.79924 D18 0.04305 0.00007 0.00000 0.00297 0.00297 0.04601 D19 -0.46891 0.00016 0.00000 -0.00174 -0.00174 -0.47065 D20 3.05829 0.00012 0.00000 0.00101 0.00101 3.05930 D21 -0.03553 0.00006 0.00000 0.00132 0.00132 -0.03421 D22 3.11607 0.00007 0.00000 0.00242 0.00242 3.11848 D23 -3.05199 -0.00007 0.00000 -0.00033 -0.00033 -3.05232 D24 0.09961 -0.00006 0.00000 0.00076 0.00076 0.10037 D25 -2.90703 -0.00004 0.00000 0.00410 0.00410 -2.90292 D26 -1.02859 -0.00027 0.00000 -0.00658 -0.00659 -1.03518 D27 0.37480 -0.00024 0.00000 0.00392 0.00393 0.37873 D28 0.10554 0.00006 0.00000 0.00592 0.00592 0.11146 D29 1.98398 -0.00016 0.00000 -0.00477 -0.00477 1.97920 D30 -2.89581 -0.00013 0.00000 0.00574 0.00574 -2.89007 D31 0.02216 -0.00002 0.00000 0.00142 0.00142 0.02358 D32 -3.12718 0.00000 0.00000 0.00156 0.00156 -3.12562 D33 -3.12988 -0.00003 0.00000 0.00027 0.00027 -3.12960 D34 0.00397 -0.00001 0.00000 0.00042 0.00042 0.00439 D35 0.67777 0.00014 0.00000 0.01793 0.01792 0.69569 D36 2.85724 0.00012 0.00000 0.01549 0.01551 2.87275 D37 -1.76295 -0.00007 0.00000 -0.01431 -0.01435 -1.77730 D38 -2.32904 -0.00005 0.00000 -0.01197 -0.01193 -2.34097 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.025922 0.001800 NO RMS Displacement 0.004905 0.001200 NO Predicted change in Energy=-3.505868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477024 -1.261623 -0.191495 2 6 0 1.381128 -1.419780 0.587704 3 6 0 0.488763 -0.303354 0.889436 4 6 0 0.817408 0.998906 0.315508 5 6 0 1.996427 1.094750 -0.539908 6 6 0 2.795089 0.026971 -0.772167 7 1 0 -1.224321 0.274589 2.075718 8 1 0 3.146786 -2.093801 -0.408827 9 1 0 1.126899 -2.387492 1.019127 10 6 0 -0.689465 -0.516446 1.563396 11 6 0 -0.030554 2.064092 0.450776 12 1 0 2.212312 2.070256 -0.976592 13 1 0 3.682540 0.098284 -1.397216 14 1 0 0.078431 2.966932 -0.137875 15 8 0 -1.704441 1.212049 -0.492191 16 16 0 -2.062592 -0.179373 -0.286328 17 8 0 -1.858539 -1.320497 -1.116445 18 1 0 -0.784723 2.144489 1.225955 19 1 0 -0.963425 -1.500719 1.921658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353940 0.000000 3 C 2.457616 1.460741 0.000000 4 C 2.849802 2.498382 1.460576 0.000000 5 C 2.429991 2.823643 2.504150 1.459797 0.000000 6 C 1.448730 2.437544 2.861675 2.457421 1.353498 7 H 4.604363 3.445786 2.162392 2.791349 4.229347 8 H 1.090108 2.136569 3.457785 3.938972 3.392251 9 H 2.134486 1.089600 2.183499 3.472544 3.913142 10 C 3.696158 2.460761 1.373991 2.474709 3.772778 11 C 4.214361 3.761510 2.463110 1.368195 2.455551 12 H 3.433346 3.913851 3.476594 2.182445 1.090372 13 H 2.180912 3.397193 3.948456 3.457388 2.137967 14 H 4.861769 4.633220 3.452320 2.150528 2.710241 15 O 4.867661 4.196836 3.002580 2.656602 3.703034 16 S 4.667802 3.763211 2.811976 3.169377 4.261846 17 O 4.433521 3.661888 3.250841 3.819792 4.585474 18 H 4.924404 4.219276 2.779739 2.169815 3.457603 19 H 4.044660 2.698688 2.146629 3.463988 4.642896 6 7 8 9 10 6 C 0.000000 7 H 4.932284 0.000000 8 H 2.180225 5.557771 0.000000 9 H 3.438202 3.705577 2.491035 0.000000 10 C 4.229926 1.083643 4.592879 2.663873 0.000000 11 C 3.691844 2.695892 5.303064 4.634579 2.886393 12 H 2.134580 4.934719 4.305226 5.003252 4.643584 13 H 1.087815 6.014120 2.463571 4.306867 5.315783 14 H 4.052892 3.721003 5.924461 5.577437 3.951950 15 O 4.661391 2.775518 5.871116 4.822579 2.871117 16 S 4.886275 2.547163 5.551366 4.093025 2.328213 17 O 4.857000 3.624422 5.113903 3.822563 3.032290 18 H 4.614264 2.100445 6.007694 4.923000 2.683937 19 H 4.870006 1.800978 4.762011 2.443436 1.082681 11 12 13 14 15 11 C 0.000000 12 H 2.658545 0.000000 13 H 4.589831 2.495430 0.000000 14 H 1.083286 2.461894 4.775425 0.000000 15 O 2.101682 4.038826 5.574864 2.526616 0.000000 16 S 3.115388 4.879764 5.858132 3.808577 1.451450 17 O 4.153692 5.299867 5.726721 4.805362 2.612896 18 H 1.084498 3.720072 5.569957 1.811485 2.160406 19 H 3.967571 5.589008 5.929311 5.028623 3.706060 16 17 18 19 16 S 0.000000 17 O 1.425796 0.000000 18 H 3.052914 4.318107 0.000000 19 H 2.798093 3.172346 3.715304 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 2.515957 -1.169808 -0.231747 2 6 0 1.428735 -1.401674 0.541129 3 6 0 0.489823 -0.335590 0.881237 4 6 0 0.761838 0.998700 0.353069 5 6 0 1.934681 1.174552 -0.498119 6 6 0 2.777978 0.150619 -0.767134 7 1 0 -1.245008 0.126982 2.086363 8 1 0 3.220420 -1.964529 -0.477688 9 1 0 1.216602 -2.393788 0.938542 10 6 0 -0.677432 -0.622168 1.547001 11 6 0 -0.130716 2.021309 0.525045 12 1 0 2.108165 2.172990 -0.900531 13 1 0 3.660839 0.281501 -1.389041 14 1 0 -0.061107 2.947906 -0.031804 15 8 0 -1.767760 1.131785 -0.447528 16 16 0 -2.065874 -0.279994 -0.290313 17 8 0 -1.814207 -1.381793 -1.159564 18 1 0 -0.886725 2.042384 1.302311 19 1 0 -0.908655 -1.629117 1.870714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572543 0.8108639 0.6890611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0717805684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000865 0.000158 0.000593 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540717253102E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043616 0.000042067 -0.000036427 2 6 -0.000057520 0.000042986 0.000030983 3 6 0.000184717 0.000111074 -0.000093100 4 6 0.000207587 -0.000341579 -0.000054036 5 6 -0.000079469 0.000030643 0.000049896 6 6 0.000018380 -0.000080955 0.000005688 7 1 -0.000016682 0.000012073 -0.000020560 8 1 0.000001012 0.000001090 -0.000001323 9 1 -0.000001034 -0.000000315 -0.000003067 10 6 -0.000148785 0.000002396 0.000036015 11 6 -0.000129788 0.000188417 0.000038356 12 1 -0.000006016 -0.000000840 -0.000005722 13 1 -0.000001391 -0.000002567 -0.000001506 14 1 0.000037936 0.000062073 0.000049039 15 8 -0.000042958 0.000223530 -0.000097412 16 16 0.000087817 -0.000241217 0.000138584 17 8 -0.000057916 -0.000013886 -0.000040615 18 1 -0.000040304 -0.000038502 -0.000009681 19 1 0.000000798 0.000003512 0.000014890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341579 RMS 0.000092388 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 0.000251070 RMS 0.000063563 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04190 0.00480 0.00705 0.00800 0.01005 Eigenvalues --- 0.01286 0.01832 0.01944 0.02241 0.02305 Eigenvalues --- 0.02488 0.02679 0.02865 0.03047 0.03117 Eigenvalues --- 0.03441 0.05416 0.06969 0.08268 0.08722 Eigenvalues --- 0.10202 0.10381 0.10815 0.10933 0.11140 Eigenvalues --- 0.11281 0.12835 0.14692 0.14838 0.16478 Eigenvalues --- 0.17702 0.23599 0.25953 0.26223 0.26579 Eigenvalues --- 0.26858 0.27344 0.27461 0.27867 0.28006 Eigenvalues --- 0.34731 0.39509 0.41116 0.44937 0.46373 Eigenvalues --- 0.49799 0.61176 0.65165 0.70506 0.71526 Eigenvalues --- 0.86691 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.71275 0.31643 -0.30759 0.26504 -0.24098 R19 R18 A29 R7 D15 1 -0.16729 0.13264 -0.11526 0.10814 0.10261 RFO step: Lambda0=8.566490090D-08 Lambda=-1.87008156D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098448 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55857 0.00004 0.00000 0.00011 0.00011 2.55869 R2 2.73770 -0.00004 0.00000 -0.00013 -0.00013 2.73758 R3 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 R4 2.76040 -0.00005 0.00000 -0.00020 -0.00020 2.76020 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.76009 -0.00018 0.00000 -0.00040 -0.00040 2.75969 R7 2.59647 0.00015 0.00000 0.00034 0.00034 2.59681 R8 2.75862 -0.00007 0.00000 -0.00024 -0.00024 2.75838 R9 2.58551 0.00024 0.00000 0.00039 0.00039 2.58591 R10 2.55774 0.00005 0.00000 0.00012 0.00012 2.55786 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R13 2.04779 0.00001 0.00000 0.00011 0.00011 2.04790 R14 2.04597 0.00000 0.00000 0.00002 0.00002 2.04600 R15 2.04711 0.00003 0.00000 0.00002 0.00002 2.04713 R16 3.97160 0.00004 0.00000 0.00161 0.00161 3.97321 R17 2.04940 0.00000 0.00000 0.00005 0.00005 2.04945 R18 2.74284 0.00025 0.00000 0.00050 0.00050 2.74334 R19 4.08258 -0.00001 0.00000 -0.00094 -0.00094 4.08164 R20 2.69436 0.00003 0.00000 0.00005 0.00005 2.69441 A1 2.10863 -0.00001 0.00000 0.00000 0.00000 2.10863 A2 2.12101 0.00001 0.00000 -0.00003 -0.00003 2.12097 A3 2.05354 0.00000 0.00000 0.00004 0.00004 2.05357 A4 2.12242 -0.00001 0.00000 -0.00007 -0.00007 2.12235 A5 2.11820 0.00001 0.00000 -0.00005 -0.00005 2.11815 A6 2.04257 0.00001 0.00000 0.00011 0.00011 2.04268 A7 2.05197 0.00002 0.00000 0.00003 0.00003 2.05200 A8 2.10209 0.00007 0.00000 0.00012 0.00012 2.10221 A9 2.12231 -0.00009 0.00000 -0.00017 -0.00017 2.12214 A10 2.06069 0.00005 0.00000 0.00018 0.00018 2.06087 A11 2.11279 -0.00018 0.00000 -0.00037 -0.00037 2.11242 A12 2.10294 0.00013 0.00000 0.00023 0.00023 2.10316 A13 2.12391 -0.00003 0.00000 -0.00012 -0.00012 2.12379 A14 2.04129 0.00001 0.00000 0.00010 0.00010 2.04139 A15 2.11793 0.00002 0.00000 0.00002 0.00002 2.11795 A16 2.09829 -0.00002 0.00000 -0.00003 -0.00003 2.09827 A17 2.05751 0.00001 0.00000 0.00005 0.00005 2.05756 A18 2.12736 0.00001 0.00000 -0.00002 -0.00002 2.12734 A19 2.14354 -0.00001 0.00000 -0.00024 -0.00024 2.14330 A20 2.11799 0.00001 0.00000 -0.00008 -0.00008 2.11790 A21 1.96307 0.00000 0.00000 -0.00011 -0.00011 1.96296 A22 2.13267 0.00006 0.00000 0.00017 0.00017 2.13284 A23 1.70483 -0.00010 0.00000 0.00023 0.00023 1.70506 A24 2.16443 -0.00003 0.00000 -0.00032 -0.00032 2.16410 A25 1.74589 0.00012 0.00000 0.00116 0.00116 1.74705 A26 1.97859 -0.00002 0.00000 0.00011 0.00012 1.97871 A27 2.11944 -0.00013 0.00000 -0.00141 -0.00141 2.11804 A28 1.98887 -0.00009 0.00000 -0.00171 -0.00171 1.98716 A29 2.27753 0.00002 0.00000 -0.00019 -0.00019 2.27734 D1 -0.01461 -0.00001 0.00000 -0.00010 -0.00010 -0.01471 D2 3.12861 -0.00001 0.00000 -0.00017 -0.00017 3.12843 D3 3.13229 0.00000 0.00000 -0.00001 -0.00001 3.13228 D4 -0.00768 -0.00001 0.00000 -0.00008 -0.00008 -0.00776 D5 0.00132 0.00001 0.00000 0.00012 0.00012 0.00144 D6 -3.13297 0.00001 0.00000 0.00014 0.00014 -3.13284 D7 3.13780 0.00000 0.00000 0.00004 0.00004 3.13783 D8 0.00351 0.00000 0.00000 0.00005 0.00005 0.00356 D9 0.00309 0.00000 0.00000 -0.00003 -0.00003 0.00306 D10 3.02143 -0.00003 0.00000 -0.00016 -0.00016 3.02126 D11 -3.14007 0.00000 0.00000 0.00004 0.00004 -3.14002 D12 -0.12173 -0.00002 0.00000 -0.00009 -0.00009 -0.12182 D13 0.02037 0.00001 0.00000 0.00013 0.00013 0.02050 D14 3.03775 0.00003 0.00000 0.00048 0.00048 3.03823 D15 -2.99646 0.00002 0.00000 0.00024 0.00024 -2.99621 D16 0.02092 0.00003 0.00000 0.00059 0.00059 0.02152 D17 2.79924 0.00003 0.00000 -0.00054 -0.00054 2.79870 D18 0.04601 0.00002 0.00000 0.00086 0.00086 0.04687 D19 -0.47065 0.00002 0.00000 -0.00067 -0.00067 -0.47132 D20 3.05930 0.00001 0.00000 0.00073 0.00073 3.06004 D21 -0.03421 -0.00001 0.00000 -0.00011 -0.00011 -0.03432 D22 3.11848 -0.00001 0.00000 -0.00034 -0.00034 3.11814 D23 -3.05232 0.00000 0.00000 -0.00041 -0.00041 -3.05273 D24 0.10037 0.00000 0.00000 -0.00064 -0.00064 0.09973 D25 -2.90292 -0.00002 0.00000 -0.00192 -0.00192 -2.90485 D26 -1.03518 0.00007 0.00000 -0.00028 -0.00028 -1.03546 D27 0.37873 -0.00003 0.00000 -0.00159 -0.00159 0.37714 D28 0.11146 -0.00002 0.00000 -0.00157 -0.00157 0.10989 D29 1.97920 0.00008 0.00000 0.00008 0.00008 1.97928 D30 -2.89007 -0.00002 0.00000 -0.00124 -0.00124 -2.89131 D31 0.02358 0.00000 0.00000 -0.00002 -0.00002 0.02356 D32 -3.12562 0.00000 0.00000 -0.00003 -0.00003 -3.12565 D33 -3.12960 0.00000 0.00000 0.00022 0.00022 -3.12938 D34 0.00439 0.00000 0.00000 0.00021 0.00021 0.00460 D35 0.69569 -0.00007 0.00000 0.00075 0.00075 0.69644 D36 2.87275 -0.00001 0.00000 0.00134 0.00134 2.87408 D37 -1.77730 -0.00008 0.00000 -0.00450 -0.00450 -1.78180 D38 -2.34097 -0.00006 0.00000 -0.00394 -0.00394 -2.34491 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006431 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-8.922039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477573 -1.261497 -0.191244 2 6 0 1.381459 -1.419660 0.587750 3 6 0 0.489055 -0.303295 0.889069 4 6 0 0.817740 0.998727 0.315160 5 6 0 1.996735 1.094743 -0.540051 6 6 0 2.795586 0.026970 -0.772058 7 1 0 -1.224176 0.275064 2.075070 8 1 0 3.147440 -2.093669 -0.408297 9 1 0 1.127209 -2.387377 1.019147 10 6 0 -0.689615 -0.516204 1.562679 11 6 0 -0.030504 2.063903 0.450842 12 1 0 2.212432 2.070169 -0.977007 13 1 0 3.683099 0.098311 -1.397016 14 1 0 0.079076 2.967619 -0.136372 15 8 0 -1.705238 1.211991 -0.492639 16 16 0 -2.062441 -0.179730 -0.285282 17 8 0 -1.861942 -1.320617 -1.116634 18 1 0 -0.785350 2.143089 1.225519 19 1 0 -0.963388 -1.500303 1.921600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353999 0.000000 3 C 2.457526 1.460633 0.000000 4 C 2.849580 2.498136 1.460366 0.000000 5 C 2.429967 2.823601 2.503996 1.459669 0.000000 6 C 1.448663 2.437534 2.861556 2.457281 1.353561 7 H 4.604361 3.445800 2.162465 2.791127 4.229066 8 H 1.090112 2.136607 3.457688 3.938757 3.392264 9 H 2.134511 1.089598 2.183474 3.472330 3.913098 10 C 3.696321 2.460907 1.374170 2.474559 3.772678 11 C 4.214381 3.761328 2.462846 1.368402 2.455776 12 H 3.433325 3.913807 3.476435 2.182395 1.090372 13 H 2.180884 3.397217 3.948340 3.457250 2.138011 14 H 4.862224 4.633441 3.452317 2.150823 2.710727 15 O 4.868767 4.197681 3.003353 2.657713 3.704133 16 S 4.668061 3.762986 2.811494 3.169343 4.262170 17 O 4.437481 3.665295 3.253455 3.822314 4.588659 18 H 4.923930 4.218411 2.778867 2.169842 3.457783 19 H 4.044917 2.698883 2.146751 3.463845 4.642879 6 7 8 9 10 6 C 0.000000 7 H 4.932157 0.000000 8 H 2.180191 5.557790 0.000000 9 H 3.438164 3.705749 2.491023 0.000000 10 C 4.229972 1.083700 4.593053 2.664126 0.000000 11 C 3.692067 2.694980 5.303098 4.634346 2.885752 12 H 2.134650 4.934354 4.305255 5.003205 4.643405 13 H 1.087815 6.013981 2.463589 4.306863 5.315830 14 H 4.053510 3.720053 5.924985 5.577616 3.951542 15 O 4.662592 2.775316 5.872221 4.823246 2.870972 16 S 4.886727 2.545739 5.551681 4.092568 2.326548 17 O 4.860791 3.624902 5.117935 3.825515 3.033174 18 H 4.614258 2.098528 6.007188 4.921950 2.682290 19 H 4.870138 1.800970 4.762291 2.443751 1.082694 11 12 13 14 15 11 C 0.000000 12 H 2.658863 0.000000 13 H 4.590095 2.495494 0.000000 14 H 1.083296 2.462376 4.776101 0.000000 15 O 2.102534 4.039706 5.576052 2.528425 0.000000 16 S 3.115211 4.880069 5.858711 3.809734 1.451715 17 O 4.155252 5.302589 5.730572 4.808059 2.613049 18 H 1.084523 3.720637 5.570085 1.811583 2.159909 19 H 3.966985 5.588921 5.929471 5.028351 3.706134 16 17 18 19 16 S 0.000000 17 O 1.425822 0.000000 18 H 3.051060 4.317636 0.000000 19 H 2.796812 3.173413 3.713560 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 2.516317 -1.170348 -0.231689 2 6 0 1.428850 -1.401892 0.541045 3 6 0 0.490240 -0.335572 0.880784 4 6 0 0.762676 0.998396 0.352603 5 6 0 1.935493 1.174055 -0.498442 6 6 0 2.778656 0.149873 -0.767245 7 1 0 -1.244548 0.127945 2.085739 8 1 0 3.220631 -1.965281 -0.477385 9 1 0 1.216422 -2.393944 0.938449 10 6 0 -0.677513 -0.621621 1.546271 11 6 0 -0.129842 2.021237 0.525037 12 1 0 2.109069 2.172361 -0.901143 13 1 0 3.661582 0.280514 -1.389111 14 1 0 -0.059428 2.948660 -0.030354 15 8 0 -1.768060 1.132311 -0.447947 16 16 0 -2.065627 -0.279687 -0.289225 17 8 0 -1.817902 -1.381438 -1.159710 18 1 0 -0.886427 2.041323 1.301803 19 1 0 -0.908839 -1.628340 1.870668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576083 0.8104910 0.6887634 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0515384932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000100 0.000158 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540812124075E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015905 0.000012629 -0.000011948 2 6 -0.000018249 0.000008061 0.000008444 3 6 0.000067908 0.000012975 -0.000055307 4 6 0.000016636 -0.000069954 -0.000028031 5 6 -0.000011860 0.000008863 0.000010466 6 6 0.000005214 -0.000022336 0.000003861 7 1 -0.000003977 0.000008302 -0.000000500 8 1 0.000000852 0.000000763 0.000000580 9 1 0.000000105 0.000000233 0.000001255 10 6 -0.000061710 -0.000008097 0.000027710 11 6 -0.000017141 0.000067260 0.000003894 12 1 -0.000000872 0.000000302 -0.000000285 13 1 -0.000002115 -0.000001622 -0.000003564 14 1 0.000010273 0.000013484 0.000023995 15 8 0.000039360 0.000046709 -0.000002693 16 16 -0.000037476 -0.000062111 0.000017385 17 8 0.000015546 -0.000010450 0.000006416 18 1 -0.000016824 -0.000001610 -0.000003745 19 1 -0.000001574 -0.000003401 0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069954 RMS 0.000025183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104618 RMS 0.000021725 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04139 0.00484 0.00681 0.00803 0.00997 Eigenvalues --- 0.01153 0.01814 0.01917 0.02246 0.02301 Eigenvalues --- 0.02497 0.02780 0.02966 0.03031 0.03086 Eigenvalues --- 0.03390 0.05660 0.07058 0.08246 0.08699 Eigenvalues --- 0.10153 0.10378 0.10815 0.10933 0.11140 Eigenvalues --- 0.11280 0.12850 0.14692 0.14833 0.16478 Eigenvalues --- 0.17699 0.23594 0.25952 0.26223 0.26574 Eigenvalues --- 0.26854 0.27343 0.27461 0.27866 0.28006 Eigenvalues --- 0.34261 0.39507 0.41121 0.44926 0.46127 Eigenvalues --- 0.49780 0.61123 0.65165 0.70498 0.71512 Eigenvalues --- 0.86661 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70708 -0.31956 0.30530 0.25799 -0.24976 R19 R18 A29 D18 R7 1 -0.17944 0.13345 -0.11974 0.10940 0.10876 RFO step: Lambda0=3.096646311D-08 Lambda=-3.56453403D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081807 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 0.00001 0.00000 0.00004 0.00004 2.55873 R2 2.73758 -0.00001 0.00000 -0.00004 -0.00004 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76020 -0.00001 0.00000 -0.00008 -0.00008 2.76011 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75969 -0.00003 0.00000 -0.00005 -0.00005 2.75964 R7 2.59681 0.00007 0.00000 0.00020 0.00020 2.59701 R8 2.75838 -0.00001 0.00000 -0.00002 -0.00002 2.75836 R9 2.58591 0.00005 0.00000 0.00006 0.00006 2.58597 R10 2.55786 0.00001 0.00000 0.00003 0.00003 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04790 0.00001 0.00000 0.00005 0.00005 2.04794 R14 2.04600 0.00000 0.00000 0.00003 0.00003 2.04602 R15 2.04713 0.00000 0.00000 -0.00003 -0.00003 2.04710 R16 3.97321 -0.00002 0.00000 0.00043 0.00043 3.97364 R17 2.04945 0.00001 0.00000 0.00003 0.00003 2.04948 R18 2.74334 0.00008 0.00000 0.00020 0.00020 2.74354 R19 4.08164 0.00001 0.00000 -0.00011 -0.00011 4.08153 R20 2.69441 0.00001 0.00000 0.00008 0.00008 2.69450 A1 2.10863 0.00000 0.00000 0.00000 0.00000 2.10863 A2 2.12097 0.00000 0.00000 -0.00002 -0.00002 2.12096 A3 2.05357 0.00000 0.00000 0.00002 0.00002 2.05359 A4 2.12235 0.00000 0.00000 -0.00002 -0.00002 2.12233 A5 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A6 2.04268 0.00000 0.00000 0.00003 0.00003 2.04272 A7 2.05200 0.00001 0.00000 0.00004 0.00004 2.05204 A8 2.10221 0.00001 0.00000 0.00003 0.00003 2.10224 A9 2.12214 -0.00002 0.00000 -0.00005 -0.00005 2.12209 A10 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 A11 2.11242 -0.00003 0.00000 0.00001 0.00001 2.11243 A12 2.10316 0.00002 0.00000 0.00002 0.00002 2.10318 A13 2.12379 0.00000 0.00000 -0.00002 -0.00002 2.12376 A14 2.04139 0.00000 0.00000 0.00002 0.00002 2.04141 A15 2.11795 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A18 2.12734 0.00000 0.00000 -0.00002 -0.00002 2.12732 A19 2.14330 0.00000 0.00000 -0.00014 -0.00014 2.14316 A20 2.11790 0.00000 0.00000 -0.00007 -0.00007 2.11784 A21 1.96296 0.00000 0.00000 -0.00001 -0.00001 1.96296 A22 2.13284 0.00001 0.00000 0.00007 0.00007 2.13291 A23 1.70506 -0.00010 0.00000 -0.00121 -0.00121 1.70385 A24 2.16410 0.00001 0.00000 0.00009 0.00009 2.16419 A25 1.74705 0.00008 0.00000 0.00142 0.00142 1.74847 A26 1.97871 -0.00001 0.00000 -0.00013 -0.00013 1.97857 A27 2.11804 -0.00003 0.00000 0.00048 0.00048 2.11852 A28 1.98716 -0.00002 0.00000 -0.00057 -0.00057 1.98659 A29 2.27734 0.00001 0.00000 -0.00013 -0.00013 2.27721 D1 -0.01471 0.00000 0.00000 -0.00007 -0.00007 -0.01479 D2 3.12843 0.00000 0.00000 -0.00007 -0.00007 3.12836 D3 3.13228 0.00000 0.00000 -0.00008 -0.00008 3.13220 D4 -0.00776 0.00000 0.00000 -0.00008 -0.00008 -0.00784 D5 0.00144 0.00000 0.00000 0.00018 0.00018 0.00162 D6 -3.13284 0.00000 0.00000 0.00026 0.00026 -3.13258 D7 3.13783 0.00000 0.00000 0.00018 0.00018 3.13802 D8 0.00356 0.00000 0.00000 0.00027 0.00027 0.00382 D9 0.00306 0.00000 0.00000 0.00001 0.00001 0.00306 D10 3.02126 0.00000 0.00000 0.00022 0.00022 3.02148 D11 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14002 D12 -0.12182 0.00000 0.00000 0.00022 0.00022 -0.12160 D13 0.02050 0.00000 0.00000 -0.00003 -0.00003 0.02046 D14 3.03823 0.00000 0.00000 0.00028 0.00028 3.03850 D15 -2.99621 0.00000 0.00000 -0.00026 -0.00026 -2.99647 D16 0.02152 0.00000 0.00000 0.00005 0.00005 0.02157 D17 2.79870 0.00000 0.00000 -0.00037 -0.00037 2.79834 D18 0.04687 0.00000 0.00000 0.00031 0.00031 0.04718 D19 -0.47132 0.00000 0.00000 -0.00014 -0.00014 -0.47146 D20 3.06004 0.00000 0.00000 0.00054 0.00054 3.06058 D21 -0.03432 0.00000 0.00000 0.00014 0.00014 -0.03418 D22 3.11814 0.00000 0.00000 -0.00011 -0.00011 3.11803 D23 -3.05273 0.00000 0.00000 -0.00017 -0.00017 -3.05290 D24 0.09973 0.00000 0.00000 -0.00042 -0.00042 0.09931 D25 -2.90485 0.00001 0.00000 -0.00149 -0.00149 -2.90634 D26 -1.03546 0.00003 0.00000 -0.00057 -0.00057 -1.03602 D27 0.37714 -0.00002 0.00000 -0.00167 -0.00167 0.37547 D28 0.10989 0.00001 0.00000 -0.00117 -0.00117 0.10872 D29 1.97928 0.00003 0.00000 -0.00025 -0.00025 1.97903 D30 -2.89131 -0.00002 0.00000 -0.00135 -0.00135 -2.89266 D31 0.02356 0.00000 0.00000 -0.00021 -0.00021 0.02334 D32 -3.12565 0.00000 0.00000 -0.00030 -0.00030 -3.12595 D33 -3.12938 0.00000 0.00000 0.00006 0.00006 -3.12933 D34 0.00460 0.00000 0.00000 -0.00003 -0.00003 0.00456 D35 0.69644 0.00002 0.00000 0.00243 0.00244 0.69888 D36 2.87408 0.00002 0.00000 0.00254 0.00254 2.87662 D37 -1.78180 0.00002 0.00000 -0.00118 -0.00118 -1.78298 D38 -2.34491 0.00002 0.00000 -0.00085 -0.00085 -2.34576 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002945 0.001800 NO RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-1.627417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477377 -1.261403 -0.191453 2 6 0 1.381135 -1.419577 0.587400 3 6 0 0.488854 -0.303182 0.888753 4 6 0 0.817709 0.998879 0.315092 5 6 0 1.996822 1.094942 -0.539933 6 6 0 2.795533 0.027078 -0.772100 7 1 0 -1.224096 0.275397 2.075118 8 1 0 3.147217 -2.093605 -0.408482 9 1 0 1.126746 -2.387342 1.018619 10 6 0 -0.689902 -0.515982 1.562465 11 6 0 -0.030317 2.064227 0.451116 12 1 0 2.212605 2.070383 -0.976811 13 1 0 3.682993 0.098377 -1.397144 14 1 0 0.080126 2.968585 -0.134917 15 8 0 -1.703849 1.211065 -0.493874 16 16 0 -2.062399 -0.180210 -0.285115 17 8 0 -1.862165 -1.322175 -1.115125 18 1 0 -0.786072 2.142814 1.224989 19 1 0 -0.963570 -1.500036 1.921635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460588 0.000000 4 C 2.849555 2.498106 1.460341 0.000000 5 C 2.429965 2.823607 2.503969 1.459659 0.000000 6 C 1.448640 2.437534 2.861516 2.457270 1.353578 7 H 4.604346 3.445791 2.162502 2.791072 4.229002 8 H 1.090113 2.136619 3.457648 3.938735 3.392273 9 H 2.134530 1.089602 2.183459 3.472311 3.913108 10 C 3.696423 2.460982 1.374277 2.474598 3.772750 11 C 4.214409 3.761338 2.462862 1.368435 2.455807 12 H 3.433321 3.913811 3.476414 2.182400 1.090372 13 H 2.180872 3.397226 3.948303 3.457240 2.138018 14 H 4.862387 4.633609 3.452451 2.150878 2.710775 15 O 4.866951 4.196017 3.002090 2.656633 3.702779 16 S 4.667690 3.762346 2.811046 3.169467 4.262420 17 O 4.437171 3.664297 3.252870 3.822896 4.589671 18 H 4.923932 4.218286 2.778738 2.169934 3.457960 19 H 4.045023 2.698945 2.146821 3.463887 4.642968 6 7 8 9 10 6 C 0.000000 7 H 4.932112 0.000000 8 H 2.180182 5.557771 0.000000 9 H 3.438160 3.705783 2.491024 0.000000 10 C 4.230055 1.083724 4.593148 2.664201 0.000000 11 C 3.692108 2.694884 5.303131 4.634363 2.885763 12 H 2.134669 4.934284 4.305264 5.003213 4.643464 13 H 1.087818 6.013939 2.463593 4.306867 5.315913 14 H 4.053629 3.720015 5.925171 5.577814 3.951741 15 O 4.660866 2.775852 5.870347 4.821663 2.870420 16 S 4.886679 2.545787 5.551253 4.091675 2.325950 17 O 4.861306 3.624503 5.117456 3.823746 3.032101 18 H 4.614391 2.098053 6.007182 4.921765 2.681853 19 H 4.870231 1.800999 4.762389 2.443803 1.082710 11 12 13 14 15 11 C 0.000000 12 H 2.658893 0.000000 13 H 4.590130 2.495502 0.000000 14 H 1.083280 2.462320 4.776187 0.000000 15 O 2.102760 4.038597 5.574229 2.529880 0.000000 16 S 3.115909 4.880499 5.858647 3.811546 1.451821 17 O 4.156500 5.303992 5.731167 4.810813 2.613106 18 H 1.084538 3.720918 5.570264 1.811503 2.159852 19 H 3.967034 5.589005 5.929567 5.028647 3.705775 16 17 18 19 16 S 0.000000 17 O 1.425867 0.000000 18 H 3.050551 4.317436 0.000000 19 H 2.796268 3.171911 3.713109 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 2.515470 -1.171402 -0.231421 2 6 0 1.427670 -1.402262 0.541090 3 6 0 0.489700 -0.335363 0.880584 4 6 0 0.763057 0.998413 0.352462 5 6 0 1.936177 1.173365 -0.498294 6 6 0 2.778699 0.148607 -0.766999 7 1 0 -1.244707 0.129478 2.085643 8 1 0 3.219371 -1.966774 -0.476886 9 1 0 1.214544 -2.394185 0.938456 10 6 0 -0.678365 -0.620591 1.546096 11 6 0 -0.128735 2.021917 0.524976 12 1 0 2.110403 2.171530 -0.901064 13 1 0 3.661709 0.278644 -1.388876 14 1 0 -0.056939 2.949847 -0.029358 15 8 0 -1.766057 1.132538 -0.449592 16 16 0 -2.065740 -0.278937 -0.289253 17 8 0 -1.818712 -1.382096 -1.158225 18 1 0 -0.886278 2.041917 1.300830 19 1 0 -0.910149 -1.627094 1.870885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575419 0.8106917 0.6887962 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0597413514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 0.000047 0.000221 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540819644743E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003776 0.000002806 -0.000002103 2 6 -0.000003907 0.000001494 0.000000345 3 6 0.000007218 0.000002896 -0.000018705 4 6 0.000022443 -0.000021715 0.000012883 5 6 -0.000004805 0.000000891 0.000004685 6 6 0.000000874 -0.000004726 0.000000743 7 1 -0.000004385 -0.000000230 -0.000008783 8 1 -0.000000502 0.000000274 -0.000000935 9 1 -0.000000409 0.000000590 0.000000001 10 6 -0.000006695 0.000003389 0.000018178 11 6 -0.000009058 0.000002746 -0.000009388 12 1 0.000001613 0.000000600 0.000002933 13 1 -0.000000033 -0.000000343 0.000000215 14 1 -0.000006367 -0.000003462 -0.000007613 15 8 -0.000031587 0.000021528 0.000002455 16 16 0.000024208 -0.000007566 0.000003878 17 8 0.000002334 -0.000002759 -0.000000321 18 1 0.000008096 0.000003595 0.000006753 19 1 -0.000002817 -0.000000008 -0.000005220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031587 RMS 0.000009127 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 0.000047009 RMS 0.000009211 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04303 0.00514 0.00720 0.00816 0.01009 Eigenvalues --- 0.01330 0.01810 0.01923 0.02245 0.02305 Eigenvalues --- 0.02481 0.02775 0.02935 0.03043 0.03094 Eigenvalues --- 0.03411 0.05761 0.07113 0.08235 0.08689 Eigenvalues --- 0.10126 0.10375 0.10815 0.10933 0.11139 Eigenvalues --- 0.11279 0.12833 0.14692 0.14829 0.16478 Eigenvalues --- 0.17698 0.23587 0.25947 0.26223 0.26568 Eigenvalues --- 0.26850 0.27342 0.27460 0.27865 0.28006 Eigenvalues --- 0.33861 0.39508 0.41126 0.44927 0.45930 Eigenvalues --- 0.49766 0.61068 0.65165 0.70495 0.71499 Eigenvalues --- 0.86647 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.70210 -0.32787 0.29024 -0.26020 0.24501 R19 R18 A29 D18 R7 1 -0.19366 0.13907 -0.12336 0.11634 0.11371 RFO step: Lambda0=2.695870804D-09 Lambda=-1.00745408D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038533 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73754 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00001 0.00001 2.76012 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 -0.00001 0.00000 0.00000 0.00000 2.75964 R7 2.59701 0.00001 0.00000 -0.00002 -0.00002 2.59699 R8 2.75836 -0.00001 0.00000 0.00000 0.00000 2.75835 R9 2.58597 0.00002 0.00000 0.00000 0.00000 2.58597 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97364 0.00000 0.00000 0.00033 0.00033 3.97397 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74354 0.00000 0.00000 -0.00002 -0.00002 2.74352 R19 4.08153 0.00000 0.00000 -0.00004 -0.00004 4.08149 R20 2.69450 0.00000 0.00000 0.00000 0.00000 2.69450 A1 2.10863 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 A8 2.10224 0.00001 0.00000 0.00000 0.00000 2.10224 A9 2.12209 -0.00001 0.00000 -0.00001 -0.00001 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00002 0.00000 0.00000 0.00000 2.11243 A12 2.10318 0.00002 0.00000 0.00000 0.00000 2.10318 A13 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A14 2.04141 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A20 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A21 1.96296 0.00000 0.00000 0.00002 0.00002 1.96298 A22 2.13291 0.00001 0.00000 0.00000 0.00000 2.13291 A23 1.70385 -0.00001 0.00000 0.00043 0.00043 1.70428 A24 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A25 1.74847 0.00001 0.00000 -0.00031 -0.00031 1.74816 A26 1.97857 -0.00001 0.00000 0.00002 0.00002 1.97859 A27 2.11852 -0.00005 0.00000 -0.00037 -0.00037 2.11815 A28 1.98659 -0.00003 0.00000 0.00029 0.00029 1.98687 A29 2.27721 0.00000 0.00000 -0.00002 -0.00002 2.27719 D1 -0.01479 0.00000 0.00000 0.00004 0.00004 -0.01475 D2 3.12836 0.00000 0.00000 0.00001 0.00001 3.12837 D3 3.13220 0.00000 0.00000 0.00004 0.00004 3.13225 D4 -0.00784 0.00000 0.00000 0.00002 0.00002 -0.00782 D5 0.00162 0.00000 0.00000 -0.00006 -0.00006 0.00155 D6 -3.13258 0.00000 0.00000 -0.00008 -0.00008 -3.13266 D7 3.13802 0.00000 0.00000 -0.00007 -0.00007 3.13795 D8 0.00382 0.00000 0.00000 -0.00009 -0.00009 0.00374 D9 0.00306 0.00000 0.00000 0.00002 0.00002 0.00308 D10 3.02148 0.00000 0.00000 -0.00003 -0.00003 3.02145 D11 -3.14002 0.00000 0.00000 0.00004 0.00004 -3.13998 D12 -0.12160 0.00000 0.00000 -0.00001 -0.00001 -0.12160 D13 0.02046 0.00000 0.00000 -0.00004 -0.00004 0.02042 D14 3.03850 0.00000 0.00000 -0.00006 -0.00006 3.03845 D15 -2.99647 0.00000 0.00000 0.00001 0.00001 -2.99646 D16 0.02157 0.00000 0.00000 -0.00001 -0.00001 0.02156 D17 2.79834 0.00001 0.00000 0.00021 0.00021 2.79854 D18 0.04718 0.00000 0.00000 -0.00002 -0.00002 0.04716 D19 -0.47146 0.00001 0.00000 0.00016 0.00016 -0.47130 D20 3.06058 -0.00001 0.00000 -0.00007 -0.00007 3.06051 D21 -0.03418 0.00000 0.00000 0.00002 0.00002 -0.03416 D22 3.11803 0.00000 0.00000 0.00011 0.00011 3.11814 D23 -3.05290 0.00000 0.00000 0.00003 0.00003 -3.05287 D24 0.09931 0.00000 0.00000 0.00012 0.00012 0.09943 D25 -2.90634 0.00001 0.00000 0.00040 0.00040 -2.90594 D26 -1.03602 0.00002 0.00000 0.00032 0.00032 -1.03570 D27 0.37547 0.00001 0.00000 0.00041 0.00041 0.37588 D28 0.10872 0.00001 0.00000 0.00039 0.00039 0.10911 D29 1.97903 0.00001 0.00000 0.00031 0.00031 1.97934 D30 -2.89266 0.00001 0.00000 0.00039 0.00039 -2.89226 D31 0.02334 0.00000 0.00000 0.00003 0.00003 0.02338 D32 -3.12595 0.00000 0.00000 0.00005 0.00005 -3.12590 D33 -3.12933 0.00000 0.00000 -0.00006 -0.00006 -3.12938 D34 0.00456 0.00000 0.00000 -0.00004 -0.00004 0.00452 D35 0.69888 -0.00003 0.00000 -0.00141 -0.00141 0.69747 D36 2.87662 -0.00002 0.00000 -0.00136 -0.00136 2.87526 D37 -1.78298 0.00000 0.00000 0.00111 0.00111 -1.78187 D38 -2.34576 0.00001 0.00000 0.00095 0.00095 -2.34481 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.902482D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477335 -1.261476 -0.191444 2 6 0 1.381135 -1.419611 0.587474 3 6 0 0.488871 -0.303198 0.888825 4 6 0 0.817684 0.998835 0.315076 5 6 0 1.996773 1.094858 -0.539986 6 6 0 2.795486 0.026991 -0.772126 7 1 0 -1.224151 0.275438 2.075073 8 1 0 3.147139 -2.093697 -0.408509 9 1 0 1.126748 -2.387358 1.018730 10 6 0 -0.689859 -0.515970 1.562572 11 6 0 -0.030365 2.064170 0.451045 12 1 0 2.212583 2.070301 -0.976848 13 1 0 3.682953 0.098278 -1.397160 14 1 0 0.079825 2.968354 -0.135306 15 8 0 -1.704708 1.211353 -0.493206 16 16 0 -2.062193 -0.180288 -0.285140 17 8 0 -1.861102 -1.321665 -1.115751 18 1 0 -0.785859 2.142927 1.225153 19 1 0 -0.963550 -1.500007 1.921762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457492 1.460592 0.000000 4 C 2.849563 2.498111 1.460340 0.000000 5 C 2.429965 2.823602 2.503963 1.459658 0.000000 6 C 1.448642 2.437532 2.861513 2.457273 1.353577 7 H 4.604368 3.445818 2.162510 2.791054 4.228988 8 H 1.090113 2.136619 3.457652 3.938742 3.392272 9 H 2.134529 1.089600 2.183458 3.472312 3.913102 10 C 3.696413 2.460976 1.374268 2.474584 3.772733 11 C 4.214412 3.761340 2.462861 1.368435 2.455809 12 H 3.433321 3.913808 3.476408 2.182395 1.090372 13 H 2.180872 3.397223 3.948300 3.457242 2.138018 14 H 4.862373 4.633580 3.452422 2.150881 2.710802 15 O 4.867795 4.196697 3.002609 2.657244 3.703610 16 S 4.667447 3.762165 2.810912 3.169272 4.262177 17 O 4.436214 3.663696 3.252379 3.822025 4.588495 18 H 4.923935 4.218314 2.778772 2.169916 3.457919 19 H 4.045024 2.698951 2.146820 3.463877 4.642956 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180183 5.557802 0.000000 9 H 3.438159 3.705816 2.491030 0.000000 10 C 4.230042 1.083722 4.593140 2.664192 0.000000 11 C 3.692110 2.694839 5.303133 4.634359 2.885750 12 H 2.134666 4.934257 4.305262 5.003208 4.643449 13 H 1.087818 6.013939 2.463591 4.306867 5.315901 14 H 4.053637 3.719936 5.925152 5.577769 3.951673 15 O 4.661787 2.775415 5.871197 4.822221 2.870503 16 S 4.886427 2.545703 5.550991 4.091525 2.325945 17 O 4.860119 3.624610 5.116513 3.823475 3.032221 18 H 4.614362 2.098089 6.007188 4.921804 2.681940 19 H 4.870227 1.801006 4.762394 2.443809 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590133 2.495501 0.000000 14 H 1.083281 2.462388 4.776207 0.000000 15 O 2.102934 4.039415 5.575209 2.529763 0.000000 16 S 3.115748 4.880300 5.858404 3.811121 1.451810 17 O 4.155758 5.302795 5.729919 4.809650 2.613083 18 H 1.084536 3.720851 5.570224 1.811515 2.159831 19 H 3.967014 5.588994 5.929566 5.028559 3.705786 16 17 18 19 16 S 0.000000 17 O 1.425866 0.000000 18 H 3.050794 4.317334 0.000000 19 H 2.796263 3.172363 3.713193 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 2.515660 -1.170956 -0.231262 2 6 0 1.427927 -1.401973 0.541294 3 6 0 0.489723 -0.335243 0.880688 4 6 0 0.762757 0.998532 0.352399 5 6 0 1.935842 1.173654 -0.498369 6 6 0 2.778606 0.149065 -0.766953 7 1 0 -1.244903 0.129343 2.085545 8 1 0 3.219714 -1.966205 -0.476688 9 1 0 1.215013 -2.393901 0.938755 10 6 0 -0.678275 -0.620664 1.546216 11 6 0 -0.129294 2.021836 0.524762 12 1 0 2.109884 2.171834 -0.901181 13 1 0 3.661615 0.279248 -1.388800 14 1 0 -0.057934 2.949573 -0.029953 15 8 0 -1.767208 1.132311 -0.449052 16 16 0 -2.065501 -0.279520 -0.289335 17 8 0 -1.817365 -1.382034 -1.158808 18 1 0 -0.886613 2.041889 1.300831 19 1 0 -0.909867 -1.627182 1.871082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575214 0.8107297 0.6888595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0612513007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000025 -0.000121 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824920347E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002695 0.000002205 -0.000002272 2 6 -0.000003474 0.000001686 0.000001028 3 6 0.000011228 0.000002412 -0.000012099 4 6 0.000007200 -0.000013331 0.000001977 5 6 -0.000002909 0.000001767 0.000002102 6 6 0.000000868 -0.000003919 0.000000699 7 1 -0.000002065 0.000001385 -0.000002572 8 1 -0.000000019 0.000000147 -0.000000222 9 1 0.000000226 0.000000242 0.000000591 10 6 -0.000006622 -0.000000319 0.000009284 11 6 -0.000003515 0.000010230 -0.000002093 12 1 0.000000329 0.000000272 0.000000794 13 1 -0.000000160 -0.000000268 -0.000000267 14 1 -0.000001015 0.000000126 -0.000000186 15 8 0.000002393 0.000009500 0.000001272 16 16 -0.000007337 -0.000010218 0.000001601 17 8 0.000003171 -0.000002249 -0.000000018 18 1 0.000000472 0.000001061 0.000002221 19 1 -0.000001465 -0.000000731 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013331 RMS 0.000004453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013201 RMS 0.000002982 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04358 0.00531 0.00711 0.00819 0.01020 Eigenvalues --- 0.01340 0.01813 0.01917 0.02246 0.02304 Eigenvalues --- 0.02471 0.02771 0.02888 0.03063 0.03104 Eigenvalues --- 0.03412 0.05999 0.07219 0.08216 0.08679 Eigenvalues --- 0.10100 0.10373 0.10815 0.10933 0.11139 Eigenvalues --- 0.11279 0.12817 0.14692 0.14824 0.16479 Eigenvalues --- 0.17706 0.23573 0.25941 0.26223 0.26559 Eigenvalues --- 0.26843 0.27339 0.27458 0.27865 0.28006 Eigenvalues --- 0.33374 0.39507 0.41130 0.44909 0.45762 Eigenvalues --- 0.49750 0.60995 0.65165 0.70488 0.71484 Eigenvalues --- 0.86628 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69319 -0.33583 0.28113 -0.26797 0.23916 R19 R18 A29 D18 R7 1 -0.20892 0.14158 -0.12906 0.12454 0.11648 RFO step: Lambda0=6.618139994D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007923 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 -0.00001 0.00000 -0.00001 -0.00001 2.75963 R7 2.59699 0.00001 0.00000 0.00002 0.00002 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97397 0.00000 0.00000 0.00015 0.00015 3.97412 R17 2.04948 0.00000 0.00000 0.00001 0.00001 2.04948 R18 2.74352 0.00001 0.00000 0.00002 0.00002 2.74355 R19 4.08149 0.00000 0.00000 -0.00003 -0.00003 4.08146 R20 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06086 A11 2.11243 0.00000 0.00000 0.00001 0.00001 2.11245 A12 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10317 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A23 1.70428 -0.00001 0.00000 0.00002 0.00002 1.70430 A24 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16415 A25 1.74816 0.00001 0.00000 0.00004 0.00004 1.74820 A26 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A27 2.11815 0.00000 0.00000 0.00005 0.00005 2.11820 A28 1.98687 0.00000 0.00000 0.00015 0.00015 1.98702 A29 2.27719 0.00000 0.00000 -0.00004 -0.00004 2.27715 D1 -0.01475 0.00000 0.00000 0.00003 0.00003 -0.01472 D2 3.12837 0.00000 0.00000 0.00003 0.00003 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00782 0.00000 0.00000 0.00002 0.00002 -0.00780 D5 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00154 D6 -3.13266 0.00000 0.00000 -0.00001 -0.00001 -3.13267 D7 3.13795 0.00000 0.00000 0.00000 0.00000 3.13794 D8 0.00374 0.00000 0.00000 -0.00001 -0.00001 0.00373 D9 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D10 3.02145 0.00000 0.00000 -0.00001 -0.00001 3.02144 D11 -3.13998 0.00000 0.00000 -0.00002 -0.00002 -3.14000 D12 -0.12160 0.00000 0.00000 -0.00001 -0.00001 -0.12161 D13 0.02042 0.00000 0.00000 -0.00001 -0.00001 0.02041 D14 3.03845 0.00000 0.00000 -0.00001 -0.00001 3.03844 D15 -2.99646 0.00000 0.00000 -0.00002 -0.00002 -2.99648 D16 0.02156 0.00000 0.00000 -0.00002 -0.00002 0.02154 D17 2.79854 0.00000 0.00000 0.00007 0.00007 2.79861 D18 0.04716 0.00000 0.00000 0.00000 0.00000 0.04716 D19 -0.47130 0.00000 0.00000 0.00008 0.00008 -0.47122 D20 3.06051 0.00000 0.00000 0.00002 0.00002 3.06052 D21 -0.03416 0.00000 0.00000 0.00003 0.00003 -0.03413 D22 3.11814 0.00000 0.00000 0.00004 0.00004 3.11817 D23 -3.05287 0.00000 0.00000 0.00002 0.00002 -3.05284 D24 0.09943 0.00000 0.00000 0.00003 0.00003 0.09946 D25 -2.90594 0.00000 0.00000 0.00006 0.00006 -2.90588 D26 -1.03570 0.00001 0.00000 0.00012 0.00012 -1.03559 D27 0.37588 0.00000 0.00000 0.00003 0.00003 0.37591 D28 0.10911 0.00000 0.00000 0.00006 0.00006 0.10917 D29 1.97934 0.00000 0.00000 0.00012 0.00012 1.97946 D30 -2.89226 0.00000 0.00000 0.00003 0.00003 -2.89223 D31 0.02338 0.00000 0.00000 -0.00002 -0.00002 0.02336 D32 -3.12590 0.00000 0.00000 -0.00001 -0.00001 -3.12591 D33 -3.12938 0.00000 0.00000 -0.00003 -0.00003 -3.12941 D34 0.00452 0.00000 0.00000 -0.00003 -0.00003 0.00450 D35 0.69747 0.00000 0.00000 -0.00024 -0.00024 0.69723 D36 2.87526 0.00000 0.00000 -0.00022 -0.00022 2.87505 D37 -1.78187 0.00000 0.00000 0.00037 0.00037 -1.78150 D38 -2.34481 0.00000 0.00000 0.00032 0.00032 -2.34449 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-2.297444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5735 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5864 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0334 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5036 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.796 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3442 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4702 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.207 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6483 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9974 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1623 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3651 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.361 -DE/DX = 0.0 ! ! A28 A(16,15,18) 113.8395 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4732 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.845 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2425 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.089 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.488 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.791 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2141 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1765 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1165 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9074 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9674 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1701 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0903 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6847 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2354 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3446 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.702 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0034 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.354 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9572 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.656 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9164 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6968 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4979 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3414 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5364 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2513 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4078 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7145 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3396 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1008 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3004 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2592 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.962 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7405 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0939 -DE/DX = 0.0 ! ! D38 D(18,15,16,17) -134.3477 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477335 -1.261476 -0.191444 2 6 0 1.381135 -1.419611 0.587474 3 6 0 0.488871 -0.303198 0.888825 4 6 0 0.817684 0.998835 0.315076 5 6 0 1.996773 1.094858 -0.539986 6 6 0 2.795486 0.026991 -0.772126 7 1 0 -1.224151 0.275438 2.075073 8 1 0 3.147139 -2.093697 -0.408509 9 1 0 1.126748 -2.387358 1.018730 10 6 0 -0.689859 -0.515970 1.562572 11 6 0 -0.030365 2.064170 0.451045 12 1 0 2.212583 2.070301 -0.976848 13 1 0 3.682953 0.098278 -1.397160 14 1 0 0.079825 2.968354 -0.135306 15 8 0 -1.704708 1.211353 -0.493206 16 16 0 -2.062193 -0.180288 -0.285140 17 8 0 -1.861102 -1.321665 -1.115751 18 1 0 -0.785859 2.142927 1.225153 19 1 0 -0.963550 -1.500007 1.921762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457492 1.460592 0.000000 4 C 2.849563 2.498111 1.460340 0.000000 5 C 2.429965 2.823602 2.503963 1.459658 0.000000 6 C 1.448642 2.437532 2.861513 2.457273 1.353577 7 H 4.604368 3.445818 2.162510 2.791054 4.228988 8 H 1.090113 2.136619 3.457652 3.938742 3.392272 9 H 2.134529 1.089600 2.183458 3.472312 3.913102 10 C 3.696413 2.460976 1.374268 2.474584 3.772733 11 C 4.214412 3.761340 2.462861 1.368435 2.455809 12 H 3.433321 3.913808 3.476408 2.182395 1.090372 13 H 2.180872 3.397223 3.948300 3.457242 2.138018 14 H 4.862373 4.633580 3.452422 2.150881 2.710802 15 O 4.867795 4.196697 3.002609 2.657244 3.703610 16 S 4.667447 3.762165 2.810912 3.169272 4.262177 17 O 4.436214 3.663696 3.252379 3.822025 4.588495 18 H 4.923935 4.218314 2.778772 2.169916 3.457919 19 H 4.045024 2.698951 2.146820 3.463877 4.642956 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180183 5.557802 0.000000 9 H 3.438159 3.705816 2.491030 0.000000 10 C 4.230042 1.083722 4.593140 2.664192 0.000000 11 C 3.692110 2.694839 5.303133 4.634359 2.885750 12 H 2.134666 4.934257 4.305262 5.003208 4.643449 13 H 1.087818 6.013939 2.463591 4.306867 5.315901 14 H 4.053637 3.719936 5.925152 5.577769 3.951673 15 O 4.661787 2.775415 5.871197 4.822221 2.870503 16 S 4.886427 2.545703 5.550991 4.091525 2.325945 17 O 4.860119 3.624610 5.116513 3.823475 3.032221 18 H 4.614362 2.098089 6.007188 4.921804 2.681940 19 H 4.870227 1.801006 4.762394 2.443809 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590133 2.495501 0.000000 14 H 1.083281 2.462388 4.776207 0.000000 15 O 2.102934 4.039415 5.575209 2.529763 0.000000 16 S 3.115748 4.880300 5.858404 3.811121 1.451810 17 O 4.155758 5.302795 5.729919 4.809650 2.613083 18 H 1.084536 3.720851 5.570224 1.811515 2.159831 19 H 3.967014 5.588994 5.929566 5.028559 3.705786 16 17 18 19 16 S 0.000000 17 O 1.425866 0.000000 18 H 3.050794 4.317334 0.000000 19 H 2.796263 3.172363 3.713193 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 2.515660 -1.170956 -0.231262 2 6 0 1.427927 -1.401973 0.541294 3 6 0 0.489723 -0.335243 0.880688 4 6 0 0.762757 0.998532 0.352399 5 6 0 1.935842 1.173654 -0.498369 6 6 0 2.778606 0.149065 -0.766953 7 1 0 -1.244903 0.129343 2.085545 8 1 0 3.219714 -1.966205 -0.476688 9 1 0 1.215013 -2.393901 0.938755 10 6 0 -0.678275 -0.620664 1.546216 11 6 0 -0.129294 2.021836 0.524762 12 1 0 2.109884 2.171834 -0.901181 13 1 0 3.661615 0.279248 -1.388800 14 1 0 -0.057934 2.949573 -0.029953 15 8 0 -1.767208 1.132311 -0.449052 16 16 0 -2.065501 -0.279520 -0.289335 17 8 0 -1.817365 -1.382034 -1.158808 18 1 0 -0.886613 2.041889 1.300831 19 1 0 -0.909867 -1.627182 1.871082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575214 0.8107297 0.6888595 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28013 -0.16943 0.37493 -0.15799 2 1PX -0.00948 -0.07613 0.03875 -0.01536 0.08769 3 1PY 0.00541 0.07246 -0.03902 0.06649 0.07889 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07868 5 2 C 1S 0.03678 0.30293 -0.16241 0.15001 -0.36708 6 1PX -0.01453 0.00723 -0.01903 0.15422 0.04001 7 1PY 0.01570 0.10458 -0.04559 -0.00650 -0.01962 8 1PZ 0.00064 -0.03298 0.02464 -0.09604 -0.01961 9 3 C 1S 0.09722 0.38043 -0.12691 -0.27199 -0.30995 10 1PX -0.03425 0.03683 -0.04714 0.15043 0.04022 11 1PY 0.00677 0.03571 0.01150 -0.08260 0.18564 12 1PZ -0.00917 -0.04391 0.02571 -0.06013 -0.06058 13 4 C 1S 0.06816 0.38379 -0.10982 -0.27888 0.29210 14 1PX -0.02353 0.01060 -0.04870 0.16612 0.03748 15 1PY -0.01770 -0.05938 0.03625 -0.04585 0.19156 16 1PZ 0.00482 -0.00585 0.01388 -0.08310 -0.08853 17 5 C 1S 0.02353 0.30719 -0.15156 0.14490 0.38239 18 1PX -0.01036 -0.03228 -0.00477 0.13181 -0.03105 19 1PY -0.00766 -0.09032 0.05331 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01385 -0.05438 0.01746 21 6 C 1S 0.01504 0.27688 -0.16410 0.36626 0.17673 22 1PX -0.00850 -0.09258 0.04632 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-0.15399 -0.22695 0.06318 -0.09171 24 1PZ 0.03405 -0.03767 0.02125 -0.05287 0.07414 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11609 -0.07447 -0.25268 0.02459 -0.06670 28 10 C 1S -0.33200 0.31789 -0.16510 -0.09025 0.23976 29 1PX -0.02960 -0.09550 0.07813 0.16668 -0.10617 30 1PY 0.00326 0.02338 0.14303 -0.01676 0.00500 31 1PZ 0.01045 0.05889 -0.08026 -0.02335 0.13811 32 11 C 1S 0.36728 0.27446 -0.15001 0.12077 -0.20912 33 1PX 0.01727 -0.09133 0.02569 -0.14433 0.10423 34 1PY -0.00272 0.05760 -0.17512 0.07430 -0.11820 35 1PZ -0.00293 0.05002 0.04925 0.02347 -0.07161 36 12 H 1S -0.12569 -0.06556 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12726 0.19353 0.05821 0.12449 -0.15392 38 14 H 1S 0.16776 0.13580 -0.17390 0.08563 -0.13451 39 15 O 1S 0.05731 -0.05197 -0.03153 0.41805 0.29725 40 1PX 0.03522 0.04909 -0.00430 0.07436 0.01833 41 1PY 0.03716 0.03395 -0.03245 0.25308 0.15717 42 1PZ 0.00897 0.05785 -0.01114 -0.02187 -0.04157 43 16 S 1S -0.04023 0.03297 -0.00694 -0.41635 -0.31012 44 1PX -0.01674 0.03053 0.00519 0.01561 0.02092 45 1PY 0.00275 -0.03433 0.01493 -0.00276 -0.00061 46 1PZ -0.05379 0.07897 -0.02597 -0.08777 -0.00341 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 49 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 50 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00643 51 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 52 17 O 1S 0.06568 -0.01845 -0.00129 0.40033 0.31363 53 1PX -0.00669 0.00849 0.00029 0.03157 0.03580 54 1PY 0.00565 -0.00715 0.00759 -0.14193 -0.15212 55 1PZ -0.01140 0.02218 -0.01047 -0.13651 -0.11188 56 18 H 1S 0.15464 0.19283 -0.06937 0.12475 -0.16431 57 19 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03727 -0.02564 0.18477 -0.01428 -0.02108 2 1PX 0.25917 -0.12187 0.10275 -0.04041 0.13824 3 1PY -0.22777 -0.24831 -0.12711 0.01218 -0.11629 4 1PZ -0.11136 0.14842 -0.04243 -0.07614 -0.02688 5 2 C 1S 0.00619 0.07845 -0.18115 0.00658 -0.00803 6 1PX -0.11176 0.19915 0.05140 -0.07878 -0.04881 7 1PY -0.22486 -0.20048 0.18750 -0.05285 -0.05404 8 1PZ 0.12767 -0.07265 -0.10219 -0.08093 0.08923 9 3 C 1S 0.10236 -0.02696 0.20188 -0.05863 0.02354 10 1PX -0.15140 -0.08172 -0.16005 -0.10872 0.12604 11 1PY -0.05271 0.27298 -0.03032 -0.07569 0.08705 12 1PZ 0.09880 -0.01191 0.05992 -0.20843 -0.02681 13 4 C 1S 0.09190 -0.02706 -0.21227 0.01082 0.06878 14 1PX -0.11644 -0.17190 0.10946 -0.11267 0.09376 15 1PY 0.15452 -0.16602 -0.14000 -0.01966 -0.13599 16 1PZ 0.02313 0.17008 -0.05930 -0.21459 0.02848 17 5 C 1S 0.00557 0.08366 0.17286 -0.01085 0.01848 18 1PX -0.00725 0.23842 0.00775 -0.08596 -0.04004 19 1PY 0.27423 0.02788 0.20117 -0.05546 0.01576 20 1PZ -0.07676 -0.16297 -0.07574 -0.05893 0.05471 21 6 C 1S 0.03858 -0.03063 -0.19098 0.01700 -0.01867 22 1PX 0.30359 -0.01606 -0.14047 -0.04011 0.10131 23 1PY -0.00763 0.30611 -0.03168 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0.05277 -0.02532 44 1PX -0.04414 -0.00838 -0.24948 -0.12798 0.11595 45 1PY 0.07942 -0.05549 -0.06343 -0.05512 -0.05340 46 1PZ 0.34098 -0.00657 0.24284 0.13847 -0.02362 47 1D 0 -0.04886 0.00613 -0.04651 -0.01240 0.00822 48 1D+1 0.01743 -0.00050 0.03382 0.02079 -0.01473 49 1D-1 0.01011 0.00269 0.02946 0.00883 0.02581 50 1D+2 -0.04063 0.00252 -0.05451 -0.01551 0.00853 51 1D-2 0.00599 -0.00169 -0.00103 -0.00289 -0.00701 52 17 O 1S 0.20936 -0.04083 0.06794 0.02769 -0.06067 53 1PX 0.03611 -0.02994 -0.24979 -0.14093 0.10622 54 1PY -0.37236 0.03601 -0.27032 -0.14036 0.12731 55 1PZ 0.02246 0.05638 0.17386 0.10481 0.08066 56 18 H 1S 0.12416 -0.11246 -0.01230 -0.27503 0.09302 57 19 H 1S 0.00472 0.02794 0.00577 -0.28430 -0.27236 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 1 1 C 1S -0.00163 0.03049 0.00689 0.01486 0.00819 2 1PX 0.11075 0.28662 -0.07794 0.02811 0.05027 3 1PY -0.03929 -0.07554 -0.01359 0.31417 0.07635 4 1PZ 0.32501 -0.08950 -0.24445 -0.01780 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058305 2 C -0.243015 3 C 0.191541 4 C -0.141895 5 C -0.079285 6 C -0.209051 7 H 0.173324 8 H 0.142547 9 H 0.161783 10 C -0.529607 11 C -0.101520 12 H 0.143518 13 H 0.153602 14 H 0.147420 15 O -0.645424 16 S 1.191521 17 O -0.621882 18 H 0.151136 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084242 2 C -0.081233 3 C 0.191541 4 C -0.141895 5 C 0.064233 6 C -0.055449 10 C -0.182692 11 C 0.197036 15 O -0.645424 16 S 1.191521 17 O -0.621882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3977 Z= 2.4958 Tot= 2.8932 N-N= 3.410612513007D+02 E-N=-6.107025772221D+02 KE=-3.438853659891D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910243 2 O -1.097433 -1.073293 3 O -1.081550 -0.901521 4 O -1.015900 -1.014813 5 O -0.989766 -1.004421 6 O -0.902936 -0.910541 7 O -0.846320 -0.860949 8 O -0.773031 -0.778207 9 O -0.746392 -0.663235 10 O -0.713355 -0.678526 11 O -0.633003 -0.623530 12 O -0.610605 -0.581179 13 O -0.591272 -0.608800 14 O -0.564096 -0.457031 15 O -0.542228 -0.411860 16 O -0.534582 -0.438509 17 O -0.527145 -0.524049 18 O -0.517159 -0.439403 19 O -0.510290 -0.510929 20 O -0.496218 -0.483938 21 O -0.478663 -0.444145 22 O -0.454124 -0.442668 23 O -0.439607 -0.332762 24 O -0.433485 -0.429619 25 O -0.424433 -0.287708 26 O -0.399860 -0.381539 27 O -0.378277 -0.372100 28 O -0.341874 -0.293111 29 O -0.310619 -0.335639 30 V -0.035465 -0.293179 31 V -0.008136 -0.172456 32 V 0.022669 -0.138768 33 V 0.031841 -0.272281 34 V 0.045124 -0.197324 35 V 0.093211 -0.224270 36 V 0.104196 -0.046664 37 V 0.140923 -0.216702 38 V 0.143111 -0.210925 39 V 0.158657 -0.229718 40 V 0.169283 -0.198196 41 V 0.181690 -0.213872 42 V 0.187316 -0.207648 43 V 0.193706 -0.211954 44 V 0.206815 -0.223418 45 V 0.208169 -0.236791 46 V 0.212831 -0.253324 47 V 0.214351 -0.248333 48 V 0.214705 -0.242263 49 V 0.223194 -0.221076 50 V 0.224977 -0.220831 51 V 0.226758 -0.233530 52 V 0.233131 -0.242231 53 V 0.284579 -0.064569 54 V 0.294016 -0.120917 55 V 0.300057 -0.096020 56 V 0.305209 -0.103162 57 V 0.335985 -0.038829 Total kinetic energy from orbitals=-3.438853659891D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|RLJ15|01-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.4773346709,- 1.2614764646,-0.1914435817|C,1.3811351395,-1.419611497,0.5874735092|C, 0.4888707804,-0.3031975223,0.8888250312|C,0.8176841485,0.9988345389,0. 3150760291|C,1.996773404,1.0948577844,-0.5399858525|C,2.7954859343,0.0 269914403,-0.7721264655|H,-1.2241511544,0.2754382843,2.0750729753|H,3. 1471394689,-2.0936966277,-0.4085085638|H,1.1267481053,-2.387358257,1.0 187302832|C,-0.6898590062,-0.5159704322,1.5625721542|C,-0.0303645819,2 .0641699845,0.4510446422|H,2.2125830512,2.0703006139,-0.9768479015|H,3 .6829529513,0.0982780621,-1.39716049|H,0.0798245148,2.9683544398,-0.13 53056943|O,-1.7047079312,1.2113529565,-0.4932056342|S,-2.0621932168,-0 .180288424,-0.2851395002|O,-1.8611016683,-1.3216648665,-1.1157508338|H ,-0.7858585522,2.1429267563,1.2251532581|H,-0.9635500582,-1.5000067697 ,1.921761635||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=8. 361e-009|RMSF=4.453e-006|Dipole=0.194091,0.5758142,0.9625137|PG=C01 [X (C8H8O2S1)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 16:30:06 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4773346709,-1.2614764646,-0.1914435817 C,0,1.3811351395,-1.419611497,0.5874735092 C,0,0.4888707804,-0.3031975223,0.8888250312 C,0,0.8176841485,0.9988345389,0.3150760291 C,0,1.996773404,1.0948577844,-0.5399858525 C,0,2.7954859343,0.0269914403,-0.7721264655 H,0,-1.2241511544,0.2754382843,2.0750729753 H,0,3.1471394689,-2.0936966277,-0.4085085638 H,0,1.1267481053,-2.387358257,1.0187302832 C,0,-0.6898590062,-0.5159704322,1.5625721542 C,0,-0.0303645819,2.0641699845,0.4510446422 H,0,2.2125830512,2.0703006139,-0.9768479015 H,0,3.6829529513,0.0982780621,-1.39716049 H,0,0.0798245148,2.9683544398,-0.1353056943 O,0,-1.7047079312,1.2113529565,-0.4932056342 S,0,-2.0621932168,-0.180288424,-0.2851395002 O,0,-1.8611016683,-1.3216648665,-1.1157508338 H,0,-0.7858585522,2.1429267563,1.2251532581 H,0,-0.9635500582,-1.5000067697,1.921761635 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1598 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8152 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.662 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5735 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5864 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0334 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5036 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8899 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.796 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3442 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4702 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.207 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6483 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.9974 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 100.1623 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3651 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.361 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 113.8395 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4732 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.845 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2425 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4646 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4479 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.089 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.488 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.791 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2141 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1765 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1165 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9074 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9674 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1701 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0903 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6847 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2354 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3446 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.702 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0034 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.354 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9572 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.656 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9164 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6968 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4979 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -59.3414 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5364 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2513 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 113.4078 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.7145 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3396 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1008 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3004 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2592 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.962 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.7405 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.0939 calculate D2E/DX2 analytically ! ! D38 D(18,15,16,17) -134.3477 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477335 -1.261476 -0.191444 2 6 0 1.381135 -1.419611 0.587474 3 6 0 0.488871 -0.303198 0.888825 4 6 0 0.817684 0.998835 0.315076 5 6 0 1.996773 1.094858 -0.539986 6 6 0 2.795486 0.026991 -0.772126 7 1 0 -1.224151 0.275438 2.075073 8 1 0 3.147139 -2.093697 -0.408509 9 1 0 1.126748 -2.387358 1.018730 10 6 0 -0.689859 -0.515970 1.562572 11 6 0 -0.030365 2.064170 0.451045 12 1 0 2.212583 2.070301 -0.976848 13 1 0 3.682953 0.098278 -1.397160 14 1 0 0.079825 2.968354 -0.135306 15 8 0 -1.704708 1.211353 -0.493206 16 16 0 -2.062193 -0.180288 -0.285140 17 8 0 -1.861102 -1.321665 -1.115751 18 1 0 -0.785859 2.142927 1.225153 19 1 0 -0.963550 -1.500007 1.921762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457492 1.460592 0.000000 4 C 2.849563 2.498111 1.460340 0.000000 5 C 2.429965 2.823602 2.503963 1.459658 0.000000 6 C 1.448642 2.437532 2.861513 2.457273 1.353577 7 H 4.604368 3.445818 2.162510 2.791054 4.228988 8 H 1.090113 2.136619 3.457652 3.938742 3.392272 9 H 2.134529 1.089600 2.183458 3.472312 3.913102 10 C 3.696413 2.460976 1.374268 2.474584 3.772733 11 C 4.214412 3.761340 2.462861 1.368435 2.455809 12 H 3.433321 3.913808 3.476408 2.182395 1.090372 13 H 2.180872 3.397223 3.948300 3.457242 2.138018 14 H 4.862373 4.633580 3.452422 2.150881 2.710802 15 O 4.867795 4.196697 3.002609 2.657244 3.703610 16 S 4.667447 3.762165 2.810912 3.169272 4.262177 17 O 4.436214 3.663696 3.252379 3.822025 4.588495 18 H 4.923935 4.218314 2.778772 2.169916 3.457919 19 H 4.045024 2.698951 2.146820 3.463877 4.642956 6 7 8 9 10 6 C 0.000000 7 H 4.932114 0.000000 8 H 2.180183 5.557802 0.000000 9 H 3.438159 3.705816 2.491030 0.000000 10 C 4.230042 1.083722 4.593140 2.664192 0.000000 11 C 3.692110 2.694839 5.303133 4.634359 2.885750 12 H 2.134666 4.934257 4.305262 5.003208 4.643449 13 H 1.087818 6.013939 2.463591 4.306867 5.315901 14 H 4.053637 3.719936 5.925152 5.577769 3.951673 15 O 4.661787 2.775415 5.871197 4.822221 2.870503 16 S 4.886427 2.545703 5.550991 4.091525 2.325945 17 O 4.860119 3.624610 5.116513 3.823475 3.032221 18 H 4.614362 2.098089 6.007188 4.921804 2.681940 19 H 4.870227 1.801006 4.762394 2.443809 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590133 2.495501 0.000000 14 H 1.083281 2.462388 4.776207 0.000000 15 O 2.102934 4.039415 5.575209 2.529763 0.000000 16 S 3.115748 4.880300 5.858404 3.811121 1.451810 17 O 4.155758 5.302795 5.729919 4.809650 2.613083 18 H 1.084536 3.720851 5.570224 1.811515 2.159831 19 H 3.967014 5.588994 5.929566 5.028559 3.705786 16 17 18 19 16 S 0.000000 17 O 1.425866 0.000000 18 H 3.050794 4.317334 0.000000 19 H 2.796263 3.172363 3.713193 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 2.515660 -1.170956 -0.231262 2 6 0 1.427927 -1.401973 0.541294 3 6 0 0.489723 -0.335243 0.880688 4 6 0 0.762757 0.998532 0.352399 5 6 0 1.935842 1.173654 -0.498369 6 6 0 2.778606 0.149065 -0.766953 7 1 0 -1.244903 0.129343 2.085545 8 1 0 3.219714 -1.966205 -0.476688 9 1 0 1.215013 -2.393901 0.938755 10 6 0 -0.678275 -0.620664 1.546216 11 6 0 -0.129294 2.021836 0.524762 12 1 0 2.109884 2.171834 -0.901181 13 1 0 3.661615 0.279248 -1.388800 14 1 0 -0.057934 2.949573 -0.029953 15 8 0 -1.767208 1.132311 -0.449052 16 16 0 -2.065501 -0.279520 -0.289335 17 8 0 -1.817365 -1.382034 -1.158808 18 1 0 -0.886613 2.041889 1.300831 19 1 0 -0.909867 -1.627182 1.871082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575214 0.8107297 0.6888595 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753907660245 -2.212786877298 -0.437021365105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698391848513 -2.649345182877 1.022897017274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925442454996 -0.633517803008 1.664258987686 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441402541859 1.886952650421 0.665938361429 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658212026536 2.217884615070 -0.941780636396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250803617732 0.281692256569 -1.449330914516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352525590226 0.244422965158 3.941108488729 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084377404452 -3.715588138412 -0.900809605384 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.296041252373 -4.523817269135 1.773989562378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281753756397 -1.172884138392 2.921924549004 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244329621806 3.820715794794 0.991656394009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987102523476 4.104170994724 -1.702985542614 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919449084119 0.527701801333 -2.624452427460 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109480299410 5.573885622040 -0.056603243875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -3.339539054273 2.139757082222 -0.848584791667 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.903230356124 -0.528215762166 -0.546764309740 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.434321668420 -2.611666357417 -2.189830307640 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675454978864 3.858610102385 2.458215190453 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719398546458 -3.074927573536 3.535832967773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0612513007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\ENDO adduct and TS\ENDO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824920716E-02 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 1 1 C 1S 0.01744 0.28013 -0.16943 0.37493 -0.15799 2 1PX -0.00948 -0.07613 0.03875 -0.01536 0.08769 3 1PY 0.00541 0.07246 -0.03902 0.06649 0.07889 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07868 5 2 C 1S 0.03678 0.30293 -0.16241 0.15001 -0.36708 6 1PX -0.01453 0.00723 -0.01903 0.15422 0.04001 7 1PY 0.01570 0.10458 -0.04559 -0.00650 -0.01962 8 1PZ 0.00064 -0.03298 0.02464 -0.09604 -0.01961 9 3 C 1S 0.09722 0.38043 -0.12691 -0.27199 -0.30995 10 1PX -0.03425 0.03683 -0.04714 0.15043 0.04022 11 1PY 0.00677 0.03571 0.01150 -0.08260 0.18564 12 1PZ -0.00917 -0.04391 0.02571 -0.06013 -0.06058 13 4 C 1S 0.06816 0.38379 -0.10982 -0.27888 0.29210 14 1PX -0.02353 0.01060 -0.04870 0.16612 0.03748 15 1PY -0.01770 -0.05938 0.03625 -0.04585 0.19156 16 1PZ 0.00482 -0.00585 0.01388 -0.08310 -0.08853 17 5 C 1S 0.02353 0.30719 -0.15156 0.14490 0.38239 18 1PX -0.01036 -0.03228 -0.00477 0.13181 -0.03105 19 1PY -0.00766 -0.09032 0.05331 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01385 -0.05438 0.01746 21 6 C 1S 0.01504 0.27688 -0.16410 0.36626 0.17673 22 1PX -0.00850 -0.09258 0.04632 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-0.15399 -0.22695 0.06318 -0.09171 24 1PZ 0.03405 -0.03767 0.02125 -0.05287 0.07414 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15052 0.18170 0.05571 -0.11079 0.16354 27 9 H 1S 0.11609 -0.07447 -0.25268 0.02459 -0.06670 28 10 C 1S -0.33200 0.31789 -0.16510 -0.09025 0.23976 29 1PX -0.02960 -0.09550 0.07813 0.16668 -0.10617 30 1PY 0.00326 0.02338 0.14303 -0.01676 0.00500 31 1PZ 0.01045 0.05889 -0.08026 -0.02335 0.13811 32 11 C 1S 0.36728 0.27446 -0.15001 0.12077 -0.20912 33 1PX 0.01727 -0.09133 0.02569 -0.14433 0.10423 34 1PY -0.00272 0.05760 -0.17512 0.07430 -0.11820 35 1PZ -0.00293 0.05002 0.04925 0.02347 -0.07161 36 12 H 1S -0.12569 -0.06556 -0.24986 -0.04252 0.05752 37 13 H 1S -0.12726 0.19353 0.05821 0.12449 -0.15392 38 14 H 1S 0.16776 0.13580 -0.17390 0.08563 -0.13451 39 15 O 1S 0.05731 -0.05197 -0.03153 0.41805 0.29725 40 1PX 0.03522 0.04909 -0.00430 0.07436 0.01833 41 1PY 0.03716 0.03395 -0.03245 0.25308 0.15717 42 1PZ 0.00897 0.05785 -0.01114 -0.02187 -0.04157 43 16 S 1S -0.04023 0.03297 -0.00694 -0.41635 -0.31012 44 1PX -0.01674 0.03053 0.00519 0.01561 0.02092 45 1PY 0.00275 -0.03433 0.01493 -0.00276 -0.00061 46 1PZ -0.05379 0.07897 -0.02597 -0.08777 -0.00341 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 49 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 50 1D+2 -0.00409 0.01051 0.00029 -0.00766 -0.00643 51 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 52 17 O 1S 0.06568 -0.01845 -0.00129 0.40033 0.31363 53 1PX -0.00669 0.00849 0.00029 0.03157 0.03580 54 1PY 0.00565 -0.00715 0.00759 -0.14193 -0.15212 55 1PZ -0.01140 0.02218 -0.01047 -0.13651 -0.11188 56 18 H 1S 0.15464 0.19283 -0.06937 0.12475 -0.16431 57 19 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03727 -0.02564 0.18477 -0.01428 -0.02108 2 1PX 0.25917 -0.12187 0.10275 -0.04041 0.13824 3 1PY -0.22777 -0.24831 -0.12711 0.01218 -0.11629 4 1PZ -0.11136 0.14842 -0.04243 -0.07614 -0.02688 5 2 C 1S 0.00619 0.07845 -0.18115 0.00658 -0.00803 6 1PX -0.11176 0.19915 0.05140 -0.07878 -0.04881 7 1PY -0.22486 -0.20048 0.18750 -0.05285 -0.05404 8 1PZ 0.12767 -0.07265 -0.10219 -0.08093 0.08923 9 3 C 1S 0.10236 -0.02696 0.20188 -0.05863 0.02354 10 1PX -0.15140 -0.08172 -0.16005 -0.10872 0.12604 11 1PY -0.05271 0.27298 -0.03032 -0.07569 0.08705 12 1PZ 0.09880 -0.01191 0.05992 -0.20843 -0.02681 13 4 C 1S 0.09190 -0.02706 -0.21227 0.01082 0.06878 14 1PX -0.11644 -0.17190 0.10946 -0.11267 0.09376 15 1PY 0.15452 -0.16602 -0.14000 -0.01966 -0.13599 16 1PZ 0.02313 0.17008 -0.05930 -0.21459 0.02848 17 5 C 1S 0.00557 0.08366 0.17286 -0.01085 0.01848 18 1PX -0.00725 0.23842 0.00775 -0.08596 -0.04004 19 1PY 0.27423 0.02788 0.20117 -0.05546 0.01576 20 1PZ -0.07676 -0.16297 -0.07574 -0.05893 0.05471 21 6 C 1S 0.03858 -0.03063 -0.19098 0.01700 -0.01867 22 1PX 0.30359 -0.01606 -0.14047 -0.04011 0.10131 23 1PY -0.00763 0.30611 -0.03168 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0.05277 -0.02532 44 1PX -0.04414 -0.00838 -0.24948 -0.12798 0.11595 45 1PY 0.07942 -0.05549 -0.06343 -0.05512 -0.05340 46 1PZ 0.34098 -0.00657 0.24284 0.13847 -0.02362 47 1D 0 -0.04886 0.00613 -0.04651 -0.01240 0.00822 48 1D+1 0.01743 -0.00050 0.03382 0.02079 -0.01473 49 1D-1 0.01011 0.00269 0.02946 0.00883 0.02581 50 1D+2 -0.04063 0.00252 -0.05451 -0.01551 0.00853 51 1D-2 0.00599 -0.00169 -0.00103 -0.00289 -0.00701 52 17 O 1S 0.20936 -0.04083 0.06794 0.02769 -0.06067 53 1PX 0.03611 -0.02994 -0.24979 -0.14093 0.10622 54 1PY -0.37236 0.03601 -0.27032 -0.14036 0.12731 55 1PZ 0.02246 0.05638 0.17386 0.10481 0.08066 56 18 H 1S 0.12416 -0.11246 -0.01230 -0.27503 0.09302 57 19 H 1S 0.00472 0.02794 0.00577 -0.28430 -0.27236 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 1 1 C 1S -0.00163 0.03049 0.00689 0.01486 0.00819 2 1PX 0.11075 0.28662 -0.07794 0.02811 0.05027 3 1PY -0.03929 -0.07554 -0.01359 0.31417 0.07635 4 1PZ 0.32501 -0.08950 -0.24445 -0.01780 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058305 2 C -0.243015 3 C 0.191541 4 C -0.141895 5 C -0.079285 6 C -0.209051 7 H 0.173324 8 H 0.142547 9 H 0.161783 10 C -0.529607 11 C -0.101520 12 H 0.143518 13 H 0.153602 14 H 0.147420 15 O -0.645424 16 S 1.191521 17 O -0.621882 18 H 0.151136 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084242 2 C -0.081233 3 C 0.191541 4 C -0.141895 5 C 0.064233 6 C -0.055449 10 C -0.182692 11 C 0.197036 15 O -0.645424 16 S 1.191521 17 O -0.621882 APT charges: 1 1 C 0.092168 2 C -0.377270 3 C 0.421744 4 C -0.389271 5 C 0.002274 6 C -0.388828 7 H 0.186400 8 H 0.172865 9 H 0.181019 10 C -0.820233 11 C 0.035362 12 H 0.161266 13 H 0.194629 14 H 0.187671 15 O -0.518848 16 S 1.084097 17 O -0.584866 18 H 0.133646 19 H 0.226163 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265034 2 C -0.196252 3 C 0.421744 4 C -0.389271 5 C 0.163540 6 C -0.194199 10 C -0.407669 11 C 0.356679 15 O -0.518848 16 S 1.084097 17 O -0.584866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4338 Y= 1.3977 Z= 2.4958 Tot= 2.8932 N-N= 3.410612513007D+02 E-N=-6.107025772147D+02 KE=-3.438853659730D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166877 -0.910243 2 O -1.097433 -1.073293 3 O -1.081550 -0.901521 4 O -1.015900 -1.014813 5 O -0.989766 -1.004421 6 O -0.902936 -0.910541 7 O -0.846320 -0.860949 8 O -0.773031 -0.778207 9 O -0.746392 -0.663235 10 O -0.713355 -0.678526 11 O -0.633003 -0.623530 12 O -0.610605 -0.581179 13 O -0.591272 -0.608800 14 O -0.564096 -0.457031 15 O -0.542228 -0.411860 16 O -0.534582 -0.438509 17 O -0.527145 -0.524049 18 O -0.517159 -0.439403 19 O -0.510290 -0.510929 20 O -0.496218 -0.483938 21 O -0.478663 -0.444145 22 O -0.454124 -0.442668 23 O -0.439607 -0.332762 24 O -0.433485 -0.429619 25 O -0.424433 -0.287708 26 O -0.399860 -0.381539 27 O -0.378277 -0.372100 28 O -0.341874 -0.293111 29 O -0.310619 -0.335639 30 V -0.035465 -0.293179 31 V -0.008136 -0.172456 32 V 0.022669 -0.138768 33 V 0.031841 -0.272281 34 V 0.045124 -0.197324 35 V 0.093211 -0.224270 36 V 0.104196 -0.046664 37 V 0.140923 -0.216702 38 V 0.143111 -0.210925 39 V 0.158657 -0.229718 40 V 0.169283 -0.198196 41 V 0.181690 -0.213872 42 V 0.187316 -0.207648 43 V 0.193706 -0.211954 44 V 0.206815 -0.223418 45 V 0.208169 -0.236791 46 V 0.212831 -0.253324 47 V 0.214351 -0.248333 48 V 0.214705 -0.242263 49 V 0.223194 -0.221076 50 V 0.224977 -0.220831 51 V 0.226758 -0.233530 52 V 0.233131 -0.242231 53 V 0.284579 -0.064569 54 V 0.294016 -0.120917 55 V 0.300057 -0.096020 56 V 0.305209 -0.103162 57 V 0.335985 -0.038829 Total kinetic energy from orbitals=-3.438853659730D+01 Exact polarizability: 132.265 -0.512 127.161 -18.904 -2.747 59.993 Approx polarizability: 99.475 -5.270 124.267 -19.026 1.583 50.909 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 --- -333.5709 -1.5065 -0.7509 -0.2601 0.0283 0.8032 Low frequencies --- 1.5729 63.4635 84.1238 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2394116 16.0779452 44.7108691 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 -- -333.5709 63.4635 84.1238 Red. masses -- 7.0653 7.4418 5.2913 Frc consts -- 0.4632 0.0177 0.0221 IR Inten -- 32.7041 1.6150 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1313 176.7593 224.0053 Red. masses -- 6.5557 8.9260 4.8684 Frc consts -- 0.0512 0.1643 0.1439 IR Inten -- 2.6432 1.3582 19.2282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6837 295.1645 304.7022 Red. masses -- 3.9088 14.1892 9.0936 Frc consts -- 0.1356 0.7283 0.4974 IR Inten -- 0.1971 60.0596 71.1986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 0.00 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7826 420.3117 434.7301 Red. masses -- 2.7517 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2779 2.7066 9.3368 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0462 490.0980 558.0272 Red. masses -- 2.8207 4.8935 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1162 0.6697 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9079 711.0929 747.7947 Red. masses -- 1.1929 2.2595 1.1285 Frc consts -- 0.3473 0.6732 0.3718 IR Inten -- 23.6151 0.2194 5.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5985 821.9255 853.9936 Red. masses -- 1.2638 5.8126 2.9232 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5130 3.1834 32.6308 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0878 898.2654 948.7394 Red. masses -- 2.8661 1.9799 1.5131 Frc consts -- 1.3499 0.9413 0.8024 IR Inten -- 59.2296 44.2133 4.0296 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9891 962.0430 985.2732 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9138 2.9373 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4632 1054.7944 1106.1925 Red. masses -- 1.3557 1.2913 1.7958 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2290 6.1893 5.1996 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2162 1185.7766 1194.5098 Red. masses -- 1.3588 13.5015 1.0618 Frc consts -- 1.0907 11.1851 0.8927 IR Inten -- 6.2913 185.3656 2.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7768 1307.3455 1322.7612 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4716 20.4121 25.6450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2579 1382.5824 1446.7126 Red. masses -- 1.8924 1.9371 6.5335 Frc consts -- 2.0600 2.1816 8.0568 IR Inten -- 5.7115 10.9739 22.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2670 1650.1580 1661.8628 Red. masses -- 8.4148 9.6651 9.8384 Frc consts -- 12.3027 15.5063 16.0090 IR Inten -- 116.1745 76.1454 9.7585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5591 2708.0703 2717.0967 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0525 4.7361 4.7625 IR Inten -- 37.1680 39.7835 50.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2744 2747.3621 2756.1456 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8593 53.2145 80.6425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7823 2765.5207 2775.9089 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2710 203.0659 125.4360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 1088.819282226.070082619.89742 X 0.99948 -0.01443 -0.02897 Y 0.01346 0.99936 -0.03328 Z 0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81073 0.68886 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.0 (Joules/Mol) 82.82958 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.04 165.65 254.32 322.29 (Kelvin) 349.17 424.68 438.40 501.82 604.73 625.48 644.64 705.14 802.88 1011.33 1023.10 1075.91 1169.15 1182.57 1228.70 1286.39 1292.40 1365.02 1379.77 1384.16 1417.59 1492.68 1517.61 1591.56 1679.36 1706.07 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.49 2266.45 2374.21 2391.05 2497.08 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721565D-44 -44.141724 -101.640077 Total V=0 0.373861D+17 16.572710 38.160075 Vib (Bot) 0.934384D-58 -58.029474 -133.617803 Vib (Bot) 1 0.325253D+01 0.512222 1.179435 Vib (Bot) 2 0.244650D+01 0.388545 0.894657 Vib (Bot) 3 0.177696D+01 0.249677 0.574903 Vib (Bot) 4 0.113756D+01 0.055972 0.128881 Vib (Bot) 5 0.881537D+00 -0.054759 -0.126088 Vib (Bot) 6 0.806976D+00 -0.093139 -0.214461 Vib (Bot) 7 0.646050D+00 -0.189734 -0.436878 Vib (Bot) 8 0.622478D+00 -0.205876 -0.474047 Vib (Bot) 9 0.529399D+00 -0.276217 -0.636013 Vib (Bot) 10 0.417660D+00 -0.379177 -0.873086 Vib (Bot) 11 0.399314D+00 -0.398685 -0.918006 Vib (Bot) 12 0.383351D+00 -0.416403 -0.958804 Vib (Bot) 13 0.338283D+00 -0.470720 -1.083872 Vib (Bot) 14 0.279056D+00 -0.554308 -1.276342 Vib (V=0) 0.484128D+03 2.684960 6.182349 Vib (V=0) 1 0.379074D+01 0.578724 1.332562 Vib (V=0) 2 0.299707D+01 0.476697 1.097634 Vib (V=0) 3 0.234596D+01 0.370321 0.852696 Vib (V=0) 4 0.174259D+01 0.241195 0.555373 Vib (V=0) 5 0.151346D+01 0.179972 0.414401 Vib (V=0) 6 0.144932D+01 0.161165 0.371095 Vib (V=0) 7 0.131693D+01 0.119564 0.275306 Vib (V=0) 8 0.129842D+01 0.113416 0.261150 Vib (V=0) 9 0.122819D+01 0.089266 0.205543 Vib (V=0) 10 0.115149D+01 0.061260 0.141057 Vib (V=0) 11 0.113988D+01 0.056861 0.130927 Vib (V=0) 12 0.113005D+01 0.053096 0.122258 Vib (V=0) 13 0.110368D+01 0.042845 0.098654 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902061D+06 5.955236 13.712437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002691 0.000002199 -0.000002267 2 6 -0.000003469 0.000001682 0.000001024 3 6 0.000011216 0.000002411 -0.000012093 4 6 0.000007192 -0.000013320 0.000001978 5 6 -0.000002902 0.000001765 0.000002100 6 6 0.000000867 -0.000003911 0.000000697 7 1 -0.000002066 0.000001386 -0.000002573 8 1 -0.000000019 0.000000147 -0.000000221 9 1 0.000000226 0.000000242 0.000000591 10 6 -0.000006609 -0.000000320 0.000009288 11 6 -0.000003503 0.000010228 -0.000002089 12 1 0.000000329 0.000000272 0.000000794 13 1 -0.000000160 -0.000000268 -0.000000267 14 1 -0.000001014 0.000000127 -0.000000185 15 8 0.000002386 0.000009495 0.000001271 16 16 -0.000007340 -0.000010214 0.000001594 17 8 0.000003171 -0.000002249 -0.000000018 18 1 0.000000470 0.000001060 0.000002219 19 1 -0.000001466 -0.000000731 -0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013320 RMS 0.000004450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013198 RMS 0.000002980 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03912 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03059 0.03299 Eigenvalues --- 0.03445 0.06440 0.07425 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40346 0.41841 0.44153 0.46894 Eigenvalues --- 0.49351 0.60786 0.64173 0.67702 0.70873 Eigenvalues --- 0.89970 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70899 -0.30532 0.29619 0.25693 -0.23905 R19 R18 A29 R7 D18 1 -0.17502 0.14837 -0.13240 0.12584 0.11687 Angle between quadratic step and forces= 74.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008231 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R2 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75964 -0.00001 0.00000 -0.00001 -0.00001 2.75963 R7 2.59699 0.00001 0.00000 0.00002 0.00002 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58597 0.00001 0.00000 0.00001 0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97397 0.00000 0.00000 0.00016 0.00016 3.97413 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74352 0.00001 0.00000 0.00003 0.00003 2.74355 R19 4.08149 0.00000 0.00000 0.00004 0.00004 4.08153 R20 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11243 0.00000 0.00000 0.00001 0.00001 2.11244 A12 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11786 0.00000 0.00000 0.00001 0.00001 2.11786 A21 1.96298 0.00000 0.00000 0.00003 0.00003 1.96300 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A23 1.70428 -0.00001 0.00000 0.00000 0.00000 1.70428 A24 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A25 1.74816 0.00001 0.00000 0.00003 0.00003 1.74819 A26 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.11815 0.00000 0.00000 0.00002 0.00002 2.11817 A28 1.98687 0.00000 0.00000 0.00010 0.00010 1.98698 A29 2.27719 0.00000 0.00000 -0.00004 -0.00004 2.27715 D1 -0.01475 0.00000 0.00000 0.00003 0.00003 -0.01472 D2 3.12837 0.00000 0.00000 0.00003 0.00003 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00782 0.00000 0.00000 0.00002 0.00002 -0.00780 D5 0.00155 0.00000 0.00000 -0.00001 -0.00001 0.00155 D6 -3.13266 0.00000 0.00000 -0.00001 -0.00001 -3.13267 D7 3.13795 0.00000 0.00000 0.00000 0.00000 3.13795 D8 0.00374 0.00000 0.00000 0.00000 0.00000 0.00373 D9 0.00308 0.00000 0.00000 -0.00002 -0.00002 0.00306 D10 3.02145 0.00000 0.00000 0.00000 0.00000 3.02145 D11 -3.13998 0.00000 0.00000 -0.00002 -0.00002 -3.14000 D12 -0.12160 0.00000 0.00000 0.00000 0.00000 -0.12161 D13 0.02042 0.00000 0.00000 -0.00001 -0.00001 0.02041 D14 3.03845 0.00000 0.00000 0.00000 0.00000 3.03844 D15 -2.99646 0.00000 0.00000 -0.00003 -0.00003 -2.99649 D16 0.02156 0.00000 0.00000 -0.00002 -0.00002 0.02154 D17 2.79854 0.00000 0.00000 0.00008 0.00008 2.79862 D18 0.04716 0.00000 0.00000 0.00000 0.00000 0.04716 D19 -0.47130 0.00000 0.00000 0.00010 0.00010 -0.47120 D20 3.06051 0.00000 0.00000 0.00002 0.00002 3.06052 D21 -0.03416 0.00000 0.00000 0.00003 0.00003 -0.03413 D22 3.11814 0.00000 0.00000 0.00004 0.00004 3.11818 D23 -3.05287 0.00000 0.00000 0.00003 0.00003 -3.05284 D24 0.09943 0.00000 0.00000 0.00004 0.00004 0.09946 D25 -2.90594 0.00000 0.00000 0.00006 0.00006 -2.90588 D26 -1.03570 0.00001 0.00000 0.00009 0.00009 -1.03562 D27 0.37588 0.00000 0.00000 0.00002 0.00002 0.37590 D28 0.10911 0.00000 0.00000 0.00006 0.00006 0.10917 D29 1.97934 0.00000 0.00000 0.00009 0.00009 1.97943 D30 -2.89226 0.00000 0.00000 0.00003 0.00003 -2.89224 D31 0.02338 0.00000 0.00000 -0.00002 -0.00002 0.02336 D32 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D33 -3.12938 0.00000 0.00000 -0.00004 -0.00004 -3.12942 D34 0.00452 0.00000 0.00000 -0.00003 -0.00003 0.00449 D35 0.69747 0.00000 0.00000 -0.00019 -0.00019 0.69728 D36 2.87526 0.00000 0.00000 -0.00017 -0.00017 2.87509 D37 -1.78187 0.00000 0.00000 0.00033 0.00033 -1.78155 D38 -2.34481 0.00000 0.00000 0.00029 0.00029 -2.34451 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.283595D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.662 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5735 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5864 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0334 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5036 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.796 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3442 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4702 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.207 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6483 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.9974 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1623 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3651 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.361 -DE/DX = 0.0 ! ! A28 A(16,15,18) 113.8395 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4732 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.845 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2425 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.089 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.488 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.791 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2141 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1765 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1165 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9074 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9674 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1701 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0903 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6847 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2354 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3446 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.702 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0034 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.354 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9572 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.656 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9164 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6968 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4979 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3414 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5364 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2513 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4078 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.7145 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3396 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1008 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3004 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2592 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.962 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7405 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0939 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 16:30:10 2017.