Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6712. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 3\DA\Endo\endo_TS_pm6_freeze.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 2.5571 -1.10494 0.26574 C 1.49351 -1.39026 -0.5234 C 0.51734 -0.36771 -0.88954 C 0.72738 0.97824 -0.37472 C 1.87007 1.21339 0.49643 C 2.75281 0.22867 0.79198 H -0.82493 -1.72948 -1.86587 H 3.29001 -1.86696 0.53077 H 1.33105 -2.39343 -0.91541 C -0.62637 -0.70906 -1.57024 C -0.21324 1.96247 -0.57457 H 1.9935 2.2217 0.89235 H 3.61725 0.40448 1.42787 H -0.91267 1.96214 -1.40494 S -2.06531 -0.28903 0.30782 O -1.76011 1.13293 0.38409 O -1.80346 -1.35088 1.21918 H -0.18752 2.8988 -0.02853 H -1.22484 0.00595 -2.11753 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O16 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4563 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.374 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.376 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1462 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4236 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4855 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7076 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5582 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3794 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0622 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5241 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4418 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6549 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2926 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7404 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5221 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6267 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0957 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2731 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.154 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9822 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8626 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5331 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.1775 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.5965 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.453 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.3468 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8936 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.6242 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 97.7667 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.0111 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.8172 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 114.6027 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8889 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3055 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4277 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3779 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1539 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4602 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.849 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2349 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0223 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.025 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7913 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1613 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.586 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.9715 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.3717 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0138 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.0955 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -161.112 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.8506 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.1329 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.3701 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.3901 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7728 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.9874 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.8499 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.2078 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4997 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 161.9346 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -111.0077 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.7159 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.5066 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8947 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2852 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3135 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9667 calculate D2E/DX2 analytically ! ! D36 D(18,11,16,15) -164.2204 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 100.7545 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,14) 133.9294 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 2.557096 -1.104937 0.265743 2 6 0 1.493514 -1.390257 -0.523402 3 6 0 0.517338 -0.367706 -0.889538 4 6 0 0.727377 0.978243 -0.374716 5 6 0 1.870074 1.213387 0.496431 6 6 0 2.752807 0.228665 0.791977 7 1 0 -0.824925 -1.729476 -1.865867 8 1 0 3.290009 -1.866959 0.530773 9 1 0 1.331053 -2.393427 -0.915413 10 6 0 -0.626368 -0.709058 -1.570241 11 6 0 -0.213238 1.962472 -0.574574 12 1 0 1.993501 2.221698 0.892346 13 1 0 3.617251 0.404483 1.427869 14 1 0 -0.912665 1.962143 -1.404939 15 16 0 -2.065306 -0.289026 0.307817 16 8 0 -1.760111 1.132927 0.384090 17 8 0 -1.803460 -1.350883 1.219178 18 1 0 -0.187516 2.898799 -0.028530 19 1 0 -1.224838 0.005952 -2.117534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354756 0.000000 3 C 2.457396 1.460338 0.000000 4 C 2.845645 2.493765 1.456275 0.000000 5 C 2.428959 2.821492 2.500132 1.456004 0.000000 6 C 1.446969 2.436586 2.860153 2.454670 1.355080 7 H 4.046218 2.700452 2.146929 3.459034 4.637231 8 H 1.089991 2.136802 3.457275 3.934739 3.392039 9 H 2.135068 1.089227 2.183197 3.467699 3.910621 10 C 3.696214 2.460448 1.374024 2.471617 3.768176 11 C 4.217805 3.762501 2.462250 1.376011 2.459343 12 H 3.431730 3.911592 3.472633 2.180527 1.090263 13 H 2.180095 3.396882 3.946658 3.453967 2.138815 14 H 4.923149 4.219643 2.781860 2.172362 3.452460 15 S 4.694047 3.816914 2.847789 3.141799 4.216638 16 O 4.864187 4.216168 3.010117 2.605247 3.632814 17 O 4.470344 3.729366 3.286248 3.790839 4.537918 18 H 4.863064 4.633224 3.450827 2.155321 2.711065 19 H 4.606203 3.446751 2.163971 2.791757 4.227197 6 7 8 9 10 6 C 0.000000 7 H 4.868123 0.000000 8 H 2.179095 4.763976 0.000000 9 H 3.436849 2.447945 2.491211 0.000000 10 C 4.228265 1.080774 4.592712 2.664094 0.000000 11 C 3.697428 3.958798 5.306512 4.634098 2.880816 12 H 2.135135 5.582387 4.304507 5.000621 4.638683 13 H 1.087444 5.927513 2.464004 4.306503 5.313844 14 H 4.611623 3.721317 6.005953 4.923911 2.691580 15 S 4.869972 2.887619 5.587395 4.178522 2.402930 16 O 4.620659 3.759020 5.875759 4.866125 2.915080 17 O 4.841182 3.258583 5.165623 3.933008 3.094890 18 H 4.055656 5.020262 5.926082 5.576762 3.947923 19 H 4.933205 1.798604 5.559242 3.706035 1.081173 11 12 13 14 15 11 C 0.000000 12 H 2.662471 0.000000 13 H 4.594535 2.495119 0.000000 14 H 1.085681 3.713582 5.565181 0.000000 15 S 3.045983 4.808256 5.833260 3.054485 0.000000 16 O 1.999999 3.941237 5.525950 2.146250 1.456335 17 O 4.089581 5.223702 5.701664 4.319218 1.423616 18 H 1.084220 2.462380 4.776920 1.815948 3.715031 19 H 2.689244 4.932202 6.014527 2.105214 2.583743 16 17 18 19 16 O 0.000000 17 O 2.620794 0.000000 18 H 2.400336 4.714642 0.000000 19 H 2.795481 3.648212 3.715984 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 -2.557096 -1.104937 -0.265743 2 6 0 -1.493514 -1.390257 0.523402 3 6 0 -0.517338 -0.367706 0.889538 4 6 0 -0.727377 0.978243 0.374716 5 6 0 -1.870074 1.213387 -0.496431 6 6 0 -2.752807 0.228665 -0.791977 7 1 0 0.824925 -1.729476 1.865867 8 1 0 -3.290009 -1.866959 -0.530773 9 1 0 -1.331053 -2.393427 0.915413 10 6 0 0.626368 -0.709058 1.570241 11 6 0 0.213238 1.962472 0.574574 12 1 0 -1.993501 2.221698 -0.892346 13 1 0 -3.617251 0.404483 -1.427869 14 1 0 0.912665 1.962143 1.404939 15 16 0 2.065306 -0.289026 -0.307817 16 8 0 1.760111 1.132927 -0.384090 17 8 0 1.803460 -1.350883 -1.219178 18 1 0 0.187516 2.898799 0.028530 19 1 0 1.224838 0.005952 2.117534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6533558 0.8074133 0.6944304 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.832210822668 -2.088028814300 -0.502181470257 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 -2.822332075292 -2.627205297437 0.989086458879 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 -0.977626948063 -0.694863787984 1.680983226269 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 -1.374543359403 1.848611175873 0.708110639085 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 -3.533927781428 2.292968747393 -0.938118612400 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 -5.202051235921 0.432113703380 -1.496619612070 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 1.558882746993 -3.268235920462 3.525977651863 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 -6.217215545014 -3.528041823572 -1.003015587256 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 -2.515325110978 -4.522921835112 1.729879889957 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 1.183664225314 -1.339925392457 2.967325474103 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 0.402961223196 3.708534594540 1.085787524551 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 -3.767171176726 4.198400373617 -1.686289534302 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 -6.835613682413 0.764361428672 -2.698281342163 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 1.724686703196 3.707912991105 2.654949964884 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 S15 Shell 15 SPD 6 bf 39 - 47 3.902862897577 -0.546179705809 -0.581689807572 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 O16 Shell 16 SP 6 bf 48 - 51 3.326127693679 2.140921987208 -0.725824888906 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 O17 Shell 17 SP 6 bf 52 - 55 3.408045845396 -2.552798671697 -2.303912505765 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 0.354353531696 5.477936191084 0.053913908045 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 2.314608505005 0.011247789470 4.001559358548 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 341.1964900204 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) = -0.500756882553E-02 A.U. after 22 cycles NFock= 21 Conv=0.85D-08 -V/T= 0.9999 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=5.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.05D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.85D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.96D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.79D-09 Max=5.20D-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 -- -1.16918 -1.09749 -1.08430 -1.01328 -0.98673 Alpha occ. eigenvalues -- -0.90044 -0.84429 -0.77134 -0.75026 -0.71333 Alpha occ. eigenvalues -- -0.63107 -0.60879 -0.58882 -0.56833 -0.54592 Alpha occ. eigenvalues -- -0.53571 -0.52458 -0.51725 -0.50972 -0.49435 Alpha occ. eigenvalues -- -0.47793 -0.45349 -0.44427 -0.43180 -0.42732 Alpha occ. eigenvalues -- -0.39681 -0.37454 -0.34300 -0.30778 Alpha virt. eigenvalues -- -0.03020 -0.01406 0.01942 0.03321 0.04589 Alpha virt. eigenvalues -- 0.09477 0.10292 0.14433 0.14611 0.16293 Alpha virt. eigenvalues -- 0.17253 0.18432 0.18891 0.19567 0.20834 Alpha virt. eigenvalues -- 0.21003 0.21221 0.21608 0.21713 0.22561 Alpha virt. eigenvalues -- 0.22803 0.22948 0.23683 0.27954 0.28932 Alpha virt. eigenvalues -- 0.29481 0.30108 0.33102 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16918 -1.09749 -1.08430 -1.01328 -0.98673 1 1 C 1S 0.01440 -0.23151 -0.23110 0.37705 -0.14627 2 1PX 0.00815 -0.06660 -0.05787 0.01978 -0.08295 3 1PY 0.00430 -0.05804 -0.05292 0.06432 0.08529 4 1PZ 0.00327 -0.02713 -0.02308 -0.00485 -0.07993 5 2 C 1S 0.03061 -0.25472 -0.23011 0.15729 -0.36417 6 1PX 0.01301 -0.00190 0.01615 -0.15045 -0.04601 7 1PY 0.01308 -0.09085 -0.07111 0.00148 -0.01875 8 1PZ 0.00072 0.02552 0.03121 -0.09753 -0.02367 9 3 C 1S 0.08429 -0.33852 -0.21692 -0.26306 -0.32218 10 1PX 0.03062 0.02211 0.05375 -0.15047 -0.03495 11 1PY 0.00675 -0.03952 -0.00114 -0.08107 0.18356 12 1PZ -0.00871 0.03764 0.03632 -0.06093 -0.05977 13 4 C 1S 0.06187 -0.34773 -0.20041 -0.28577 0.27663 14 1PX 0.02259 -0.00141 0.05324 -0.16811 -0.03308 15 1PY -0.01648 0.04906 0.04867 -0.04306 0.19467 16 1PZ 0.00354 0.00421 0.01603 -0.08496 -0.09135 17 5 C 1S 0.02055 -0.26262 -0.22217 0.13644 0.38584 18 1PX 0.00936 -0.02899 0.00005 -0.13636 0.02581 19 1PY -0.00706 0.07659 0.07382 -0.10343 0.00993 20 1PZ 0.00599 -0.04171 -0.02454 -0.05860 0.01526 21 6 C 1S 0.01256 -0.22952 -0.22558 0.36217 0.18792 22 1PX 0.00731 -0.07777 -0.06634 0.03500 0.05534 23 1PY -0.00057 0.00550 0.01007 -0.05244 0.13107 24 1PZ 0.00429 -0.05349 -0.04795 0.03961 -0.00172 25 7 H 1S 0.02909 -0.05144 -0.02966 -0.10012 -0.14246 26 8 H 1S 0.00293 -0.06577 -0.06949 0.14432 -0.05943 27 9 H 1S 0.01086 -0.07705 -0.07067 0.04120 -0.16713 28 10 C 1S 0.08355 -0.16967 -0.07159 -0.29678 -0.31485 29 1PX 0.00208 0.06944 0.05359 0.06590 0.09923 30 1PY 0.01571 -0.04155 0.00133 -0.05897 0.02047 31 1PZ -0.03985 0.04596 0.02526 0.04104 0.04556 32 11 C 1S 0.04128 -0.20414 -0.04977 -0.35300 0.30501 33 1PX 0.00174 0.04166 0.05697 0.05044 -0.08532 34 1PY -0.02963 0.08104 0.01984 0.08236 -0.02126 35 1PZ -0.00323 0.01289 0.00132 -0.01338 -0.04198 36 12 H 1S 0.00585 -0.08272 -0.06760 0.03104 0.17904 37 13 H 1S 0.00242 -0.06456 -0.06703 0.13698 0.07573 38 14 H 1S 0.02412 -0.08630 -0.00204 -0.15684 0.09355 39 15 S 1S 0.62333 0.02604 0.07695 0.04004 -0.00965 40 1PX -0.12280 0.02811 -0.00913 0.03348 0.01424 41 1PY 0.00577 -0.25913 0.36176 0.08204 -0.00104 42 1PZ -0.18718 -0.12569 0.08778 -0.04399 -0.04250 43 1D 0 -0.02092 0.02002 -0.03376 -0.01139 -0.00004 44 1D+1 0.01237 0.01000 -0.00685 0.00380 0.00401 45 1D-1 0.05882 0.03761 -0.03883 -0.00501 0.00737 46 1D+2 -0.07935 0.00241 -0.02812 -0.01921 -0.00341 47 1D-2 -0.00292 0.02238 -0.02993 -0.00457 -0.00162 48 16 O 1S 0.38322 -0.32653 0.54221 0.14464 0.03002 49 1PX 0.02321 0.00794 0.04518 0.06707 -0.02942 50 1PY -0.22876 0.08066 -0.16724 -0.06688 0.02120 51 1PZ -0.00670 -0.03923 0.02123 -0.03841 0.00630 52 17 O 1S 0.49467 0.37200 -0.38825 -0.03113 0.05539 53 1PX 0.03373 0.03401 -0.02627 0.00769 0.00784 54 1PY 0.22217 0.08396 -0.06295 0.00866 0.01188 55 1PZ 0.16161 0.08099 -0.08324 -0.01294 -0.00125 56 18 H 1S 0.00984 -0.06893 -0.01706 -0.12466 0.14485 57 19 H 1S 0.03959 -0.07214 -0.01134 -0.13605 -0.09926 6 7 8 9 10 O O O O O Eigenvalues -- -0.90044 -0.84429 -0.77134 -0.75026 -0.71333 1 1 C 1S 0.31324 0.26140 0.11800 0.12491 0.20602 2 1PX 0.07200 -0.16471 -0.13252 0.00534 -0.05594 3 1PY -0.14462 0.06670 0.14115 -0.11568 -0.13224 4 1PZ 0.09170 -0.13118 -0.12833 0.03600 0.00348 5 2 C 1S 0.27608 -0.20363 -0.30050 -0.00677 -0.13465 6 1PX -0.16799 -0.11176 -0.02652 -0.13978 -0.19851 7 1PY -0.04843 -0.06557 0.18073 -0.08034 -0.05536 8 1PZ -0.09383 -0.06087 -0.06748 -0.07658 -0.11267 9 3 C 1S -0.14727 -0.17040 0.18248 -0.17276 -0.14349 10 1PX -0.14022 0.22399 0.00360 0.04964 0.10427 11 1PY 0.02223 -0.01757 0.31438 0.05085 0.13732 12 1PZ -0.08275 0.13574 -0.07989 -0.01145 0.04929 13 4 C 1S 0.09052 -0.21297 0.23147 0.10588 0.17651 14 1PX 0.14519 0.17351 0.08670 -0.06447 -0.11990 15 1PY 0.13829 0.12636 -0.24905 0.10643 0.04519 16 1PZ 0.04613 0.07056 0.14019 -0.06674 -0.09917 17 5 C 1S -0.30386 -0.16263 -0.28122 0.08675 0.10873 18 1PX 0.13170 -0.15459 0.05651 0.12471 0.20311 19 1PY 0.05918 -0.03970 -0.16800 0.08503 0.08336 20 1PZ 0.06803 -0.09704 0.09165 0.06171 0.11440 21 6 C 1S -0.24761 0.31556 0.09476 -0.15391 -0.20262 22 1PX -0.04630 -0.12411 -0.07304 0.04290 0.06890 23 1PY -0.20778 -0.13844 -0.22947 -0.03673 -0.10550 24 1PZ 0.03024 -0.04359 0.02105 0.03993 0.07931 25 7 H 1S -0.14386 0.16237 -0.17522 0.07038 0.15374 26 8 H 1S 0.15712 0.17333 0.06648 0.09726 0.17385 27 9 H 1S 0.11520 -0.07641 -0.25220 0.01229 -0.07240 28 10 C 1S -0.32415 0.33149 -0.16156 0.09499 0.24583 29 1PX 0.03319 0.08933 -0.05454 0.15530 0.12402 30 1PY 0.00043 0.01783 0.14707 -0.00346 -0.00021 31 1PZ 0.01377 0.05915 -0.07590 0.03073 0.13400 32 11 C 1S 0.37490 0.26053 -0.14944 -0.06543 -0.21973 33 1PX -0.00955 0.09770 -0.05055 -0.14200 -0.11507 34 1PY 0.00531 0.05602 -0.17896 -0.03701 -0.12155 35 1PZ -0.00167 0.05480 0.04616 -0.01230 -0.08656 36 12 H 1S -0.12703 -0.06180 -0.24576 0.06471 0.05751 37 13 H 1S -0.11893 0.20059 0.04877 -0.10745 -0.16479 38 14 H 1S 0.16212 0.18910 -0.07528 -0.08729 -0.17925 39 15 S 1S -0.04436 0.02148 0.04430 0.44077 -0.27378 40 1PX 0.01122 -0.03043 -0.00414 0.02043 -0.01969 41 1PY -0.00229 -0.03931 0.01789 0.00692 0.00143 42 1PZ -0.04526 0.07154 -0.01153 0.08290 -0.00121 43 1D 0 0.00022 0.00730 -0.00238 -0.00034 0.00053 44 1D+1 0.00428 -0.00487 0.00012 -0.00455 -0.00091 45 1D-1 0.00892 0.00412 -0.00196 -0.01376 -0.00281 46 1D+2 -0.00142 0.01062 0.00058 0.00583 -0.00616 47 1D-2 -0.00216 0.00085 -0.00234 -0.00051 0.00126 48 16 O 1S 0.05746 -0.03748 -0.08517 -0.43809 0.25308 49 1PX -0.04912 -0.05570 0.01677 0.08328 -0.00821 50 1PY 0.05016 0.04203 -0.06916 -0.27295 0.12687 51 1PZ 0.01950 0.06341 -0.01207 0.00527 -0.04002 52 17 O 1S 0.06782 -0.00662 -0.05139 -0.42227 0.27468 53 1PX 0.00502 -0.00856 0.00211 0.03651 -0.03492 54 1PY 0.00349 -0.00908 0.02175 0.14635 -0.13302 55 1PZ -0.01011 0.01976 0.00617 0.14759 -0.10620 56 18 H 1S 0.17396 0.12976 -0.17625 -0.04770 -0.14014 57 19 H 1S -0.13073 0.21424 -0.06693 0.10329 0.18812 11 12 13 14 15 O O O O O Eigenvalues -- -0.63107 -0.60879 -0.58882 -0.56833 -0.54592 1 1 C 1S -0.03343 -0.02664 0.18301 0.02300 -0.02904 2 1PX 0.26329 0.10493 -0.11346 -0.03973 -0.11094 3 1PY 0.20928 -0.25240 -0.13318 -0.01371 -0.09851 4 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0.82818 26 8 H 1S 0.85883 27 9 H 1S 0.83941 28 10 C 1S 1.12677 29 1PX 1.09806 30 1PY 1.16672 31 1PZ 1.14542 32 11 C 1S 1.13762 33 1PX 0.91877 34 1PY 1.02203 35 1PZ 0.99275 36 12 H 1S 0.85888 37 13 H 1S 0.84702 38 14 H 1S 0.85336 39 15 S 1S 1.88006 40 1PX 0.83356 41 1PY 0.77705 42 1PZ 0.85169 43 1D 0 0.06877 44 1D+1 0.01776 45 1D-1 0.13808 46 1D+2 0.17726 47 1D-2 0.07564 48 16 O 1S 1.88427 49 1PX 1.61327 50 1PY 1.42744 51 1PZ 1.70568 52 17 O 1S 1.87417 53 1PX 1.63862 54 1PY 1.48065 55 1PZ 1.61358 56 18 H 1S 0.85419 57 19 H 1S 0.83007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246036 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171602 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070388 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216708 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.828180 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858834 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.071167 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858877 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 0.847024 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853363 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.819864 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.630653 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.607016 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854188 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.830066 Mulliken charges: 1 1 C -0.057479 2 C -0.246036 3 C 0.197838 4 C -0.171602 5 C -0.070388 6 C -0.216708 7 H 0.171820 8 H 0.141166 9 H 0.160587 10 C -0.536980 11 C -0.071167 12 H 0.141123 13 H 0.152976 14 H 0.146637 15 S 1.180136 16 O -0.630653 17 O -0.607016 18 H 0.145812 19 H 0.169934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083687 2 C -0.085449 3 C 0.197838 4 C -0.171602 5 C 0.070735 6 C -0.063733 10 C -0.195225 11 C 0.221282 15 S 1.180136 16 O -0.630653 17 O -0.607016 APT charges: 1 1 C -0.057479 2 C -0.246036 3 C 0.197838 4 C -0.171602 5 C -0.070388 6 C -0.216708 7 H 0.171820 8 H 0.141166 9 H 0.160587 10 C -0.536980 11 C -0.071167 12 H 0.141123 13 H 0.152976 14 H 0.146637 15 S 1.180136 16 O -0.630653 17 O -0.607016 18 H 0.145812 19 H 0.169934 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083687 2 C -0.085449 3 C 0.197838 4 C -0.171602 5 C 0.070735 6 C -0.063733 10 C -0.195225 11 C 0.221282 15 S 1.180136 16 O -0.630653 17 O -0.607016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0209 Y= 1.5088 Z= 2.2562 Tot= 2.7143 N-N= 3.411964900204D+02 E-N=-6.109783284396D+02 KE=-3.440039827220D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169185 -0.906402 2 O -1.097493 -1.030225 3 O -1.084297 -0.948039 4 O -1.013279 -1.014809 5 O -0.986730 -1.004286 6 O -0.900442 -0.909909 7 O -0.844289 -0.861778 8 O -0.771342 -0.776595 9 O -0.750257 -0.652835 10 O -0.713330 -0.690996 11 O -0.631074 -0.622606 12 O -0.608795 -0.580392 13 O -0.588819 -0.605320 14 O -0.568328 -0.457427 15 O -0.545922 -0.405923 16 O -0.535710 -0.429510 17 O -0.524578 -0.526205 18 O -0.517245 -0.450759 19 O -0.509716 -0.515612 20 O -0.494354 -0.485228 21 O -0.477933 -0.438774 22 O -0.453494 -0.429233 23 O -0.444271 -0.350739 24 O -0.431803 -0.404394 25 O -0.427318 -0.318207 26 O -0.396807 -0.382540 27 O -0.374543 -0.369889 28 O -0.343001 -0.289679 29 O -0.307780 -0.341888 30 V -0.030202 -0.297049 31 V -0.014059 -0.159916 32 V 0.019416 -0.126311 33 V 0.033207 -0.274790 34 V 0.045887 -0.211873 35 V 0.094773 -0.192298 36 V 0.102920 -0.079893 37 V 0.144327 -0.215890 38 V 0.146106 -0.210378 39 V 0.162927 -0.227655 40 V 0.172528 -0.198371 41 V 0.184324 -0.224476 42 V 0.188910 -0.202208 43 V 0.195667 -0.213478 44 V 0.208337 -0.227035 45 V 0.210033 -0.232049 46 V 0.212207 -0.259093 47 V 0.216076 -0.240495 48 V 0.217135 -0.243086 49 V 0.225605 -0.220662 50 V 0.228032 -0.215052 51 V 0.229482 -0.234089 52 V 0.236834 -0.245615 53 V 0.279540 -0.062646 54 V 0.289317 -0.120868 55 V 0.294805 -0.097849 56 V 0.301083 -0.102316 57 V 0.331023 -0.038954 Total kinetic energy from orbitals=-3.440039827220D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.368 4.449 122.554 18.184 2.146 54.296 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 0.000037945 -0.000002054 0.000034024 2 6 -0.000051883 0.000010268 -0.000034639 3 6 0.000073714 0.000059297 0.000065001 4 6 -0.000032078 -0.000080592 -0.000063711 5 6 -0.000029806 0.000030080 -0.000015027 6 6 0.000047482 -0.000028500 0.000011919 7 1 0.000004350 -0.000011513 0.000021789 8 1 0.000003065 -0.000006678 -0.000003003 9 1 0.000015631 -0.000006980 -0.000004101 10 6 -0.003538400 0.000994719 0.004475317 11 6 -0.000416140 -0.000106564 0.000286994 12 1 0.000014722 0.000005649 0.000015338 13 1 0.000000827 0.000003499 0.000013328 14 1 -0.000007155 -0.000030416 -0.000012788 15 16 0.003486120 -0.001067478 -0.004571164 16 8 0.000355684 0.000228930 -0.000212240 17 8 -0.000014465 -0.000001950 0.000026321 18 1 0.000049951 -0.000014857 -0.000031616 19 1 0.000000437 0.000025141 -0.000001743 ------------------------------------------------------------------- Cartesian Forces: Max 0.004571164 RMS 0.001094338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012976622 RMS 0.002863558 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 --- -0.07758 0.00686 0.00835 0.00900 0.01110 Eigenvalues --- 0.01647 0.01666 0.01984 0.02261 0.02310 Eigenvalues --- 0.02468 0.02700 0.02908 0.03043 0.03306 Eigenvalues --- 0.03705 0.06381 0.07563 0.07879 0.08560 Eigenvalues --- 0.09450 0.10295 0.10798 0.10943 0.11158 Eigenvalues --- 0.11258 0.13773 0.14835 0.14985 0.16489 Eigenvalues --- 0.19166 0.20685 0.24369 0.26265 0.26365 Eigenvalues --- 0.26797 0.27164 0.27485 0.27947 0.28064 Eigenvalues --- 0.29594 0.40511 0.41362 0.43013 0.45986 Eigenvalues --- 0.48806 0.57056 0.63843 0.66598 0.70487 Eigenvalues --- 0.80475 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65409 0.29188 -0.28165 -0.23799 0.22315 R19 R18 R7 A27 R9 1 0.20359 -0.16487 0.16219 -0.13900 0.13576 RFO step: Lambda0=1.545773342D-03 Lambda=-2.43798954D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04066147 RMS(Int)= 0.00081816 Iteration 2 RMS(Cart)= 0.00126483 RMS(Int)= 0.00027001 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00027001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56012 0.00040 0.00000 -0.00151 -0.00151 2.55861 R2 2.73438 0.00062 0.00000 0.00330 0.00329 2.73767 R3 2.05978 0.00001 0.00000 0.00024 0.00024 2.06002 R4 2.75964 -0.00024 0.00000 0.00061 0.00061 2.76025 R5 2.05834 0.00001 0.00000 0.00075 0.00075 2.05909 R6 2.75196 -0.00270 0.00000 0.00776 0.00777 2.75973 R7 2.59653 0.00046 0.00000 0.00086 0.00086 2.59739 R8 2.75145 -0.00030 0.00000 0.00763 0.00763 2.75908 R9 2.60028 -0.00242 0.00000 -0.01557 -0.01557 2.58471 R10 2.56073 0.00033 0.00000 -0.00311 -0.00311 2.55762 R11 2.06030 0.00001 0.00000 0.00022 0.00022 2.06052 R12 2.05497 0.00001 0.00000 0.00077 0.00077 2.05574 R13 2.04237 0.00000 0.00000 0.00354 0.00354 2.04590 R14 2.04312 0.00002 0.00000 0.00499 0.00499 2.04811 R15 2.05164 -0.00014 0.00000 -0.00295 -0.00273 2.04891 R16 3.77945 -0.00400 0.00000 0.19217 0.19216 3.97161 R17 2.04888 -0.00003 0.00000 -0.00235 -0.00235 2.04653 R18 4.05582 -0.00075 0.00000 0.02500 0.02490 4.08072 R19 2.75207 0.00055 0.00000 -0.00945 -0.00945 2.74263 R20 2.69024 0.00002 0.00000 0.00466 0.00466 2.69490 A1 2.10846 0.00005 0.00000 0.00004 0.00004 2.10850 A2 2.12032 -0.00003 0.00000 0.00077 0.00077 2.12109 A3 2.05439 -0.00002 0.00000 -0.00081 -0.00081 2.05357 A4 2.12159 -0.00076 0.00000 0.00092 0.00092 2.12251 A5 2.11847 0.00037 0.00000 -0.00033 -0.00033 2.11814 A6 2.04312 0.00039 0.00000 -0.00059 -0.00059 2.04253 A7 2.05118 0.00056 0.00000 0.00093 0.00093 2.05211 A8 2.10211 0.00267 0.00000 -0.00049 -0.00049 2.10162 A9 2.12328 -0.00343 0.00000 -0.00087 -0.00088 2.12240 A10 2.06460 0.00108 0.00000 -0.00415 -0.00415 2.06044 A11 2.10732 -0.00653 0.00000 0.00595 0.00595 2.11327 A12 2.10351 0.00527 0.00000 -0.00114 -0.00114 2.10236 A13 2.12279 -0.00097 0.00000 0.00117 0.00117 2.12396 A14 2.04371 0.00050 0.00000 -0.00258 -0.00258 2.04112 A15 2.11661 0.00046 0.00000 0.00143 0.00143 2.11804 A16 2.09708 -0.00001 0.00000 0.00121 0.00120 2.09829 A17 2.05918 0.00001 0.00000 -0.00171 -0.00171 2.05747 A18 2.12690 0.00000 0.00000 0.00050 0.00050 2.12741 A19 2.12115 -0.00001 0.00000 -0.00301 -0.00323 2.11792 A20 2.14985 -0.00001 0.00000 -0.00644 -0.00665 2.14320 A21 1.96518 0.00002 0.00000 -0.00150 -0.00173 1.96345 A22 2.15466 0.00141 0.00000 0.01263 0.01123 2.16589 A23 1.73393 -0.01298 0.00000 -0.03337 -0.03322 1.70071 A24 2.12744 0.00091 0.00000 0.00581 0.00523 2.13267 A25 1.98312 -0.00172 0.00000 -0.00390 -0.00492 1.97820 A26 1.70635 0.00968 0.00000 0.03640 0.03653 1.74288 A27 2.28657 -0.00002 0.00000 -0.00953 -0.00953 2.27704 A28 2.14356 -0.00946 0.00000 -0.02218 -0.02294 2.12062 A29 2.00020 -0.00688 0.00000 -0.01019 -0.00917 1.99102 D1 0.01551 0.00062 0.00000 -0.00066 -0.00066 0.01485 D2 -3.12947 0.00122 0.00000 0.00114 0.00114 -3.12833 D3 -3.13160 -0.00013 0.00000 -0.00074 -0.00074 -3.13234 D4 0.00660 0.00047 0.00000 0.00106 0.00106 0.00765 D5 -0.00269 -0.00050 0.00000 0.00007 0.00008 -0.00261 D6 3.13217 -0.00061 0.00000 -0.00052 -0.00052 3.13165 D7 -3.13896 0.00023 0.00000 0.00015 0.00015 -3.13881 D8 -0.00410 0.00012 0.00000 -0.00044 -0.00044 -0.00454 D9 0.00039 0.00038 0.00000 -0.00099 -0.00100 -0.00061 D10 -3.01986 0.00254 0.00000 0.00300 0.00300 -3.01686 D11 -3.13795 -0.00019 0.00000 -0.00272 -0.00272 -3.14067 D12 0.12499 0.00197 0.00000 0.00128 0.00128 0.12626 D13 -0.02768 -0.00148 0.00000 0.00324 0.00323 -0.02445 D14 -3.03638 -0.00031 0.00000 -0.00233 -0.00234 -3.03871 D15 2.99100 -0.00322 0.00000 -0.00078 -0.00078 2.99022 D16 -0.01769 -0.00204 0.00000 -0.00635 -0.00636 -0.02405 D17 -0.01912 -0.00096 0.00000 -0.02535 -0.02532 -0.04444 D18 -2.81193 -0.00097 0.00000 0.01429 0.01426 -2.79767 D19 -3.03427 0.00099 0.00000 -0.02131 -0.02128 -3.05555 D20 0.45610 0.00097 0.00000 0.01833 0.01829 0.47440 D21 0.04137 0.00164 0.00000 -0.00395 -0.00395 0.03742 D22 -3.11350 0.00107 0.00000 -0.00217 -0.00216 -3.11566 D23 3.05036 -0.00047 0.00000 0.00217 0.00215 3.05251 D24 -0.10450 -0.00104 0.00000 0.00395 0.00393 -0.10057 D25 -0.45117 -0.00152 0.00000 0.07212 0.07215 -0.37902 D26 1.06828 -0.00805 0.00000 -0.03718 -0.03714 1.03114 D27 2.90597 -0.00483 0.00000 -0.01360 -0.01365 2.89232 D28 2.82629 0.00003 0.00000 0.06664 0.06666 2.89295 D29 -1.93745 -0.00651 0.00000 -0.04266 -0.04263 -1.98008 D30 -0.09976 -0.00328 0.00000 -0.01908 -0.01914 -0.11890 D31 -0.02630 -0.00064 0.00000 0.00222 0.00222 -0.02408 D32 3.12230 -0.00052 0.00000 0.00284 0.00285 3.12515 D33 3.12912 -0.00004 0.00000 0.00039 0.00039 3.12951 D34 -0.00547 0.00007 0.00000 0.00102 0.00102 -0.00446 D35 -0.69755 0.00015 0.00000 0.00305 0.00227 -0.69528 D36 -2.86619 -0.00003 0.00000 -0.00444 -0.00404 -2.87023 D37 1.75850 0.00085 0.00000 0.02175 0.02218 1.78068 D38 2.33751 -0.00080 0.00000 0.00808 0.00765 2.34516 Item Value Threshold Converged? Maximum Force 0.012977 0.000450 NO RMS Force 0.002864 0.000300 NO Maximum Displacement 0.140933 0.001800 NO RMS Displacement 0.041496 0.001200 NO Predicted change in Energy=-4.770188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.544125 -1.103868 0.279645 2 6 0 1.473375 -1.385289 -0.499778 3 6 0 0.508381 -0.355326 -0.875931 4 6 0 0.737011 0.998951 -0.379560 5 6 0 1.892901 1.228357 0.482425 6 6 0 2.761348 0.235808 0.786448 7 1 0 -0.845358 -1.714399 -1.840259 8 1 0 3.268134 -1.871776 0.552565 9 1 0 1.294648 -2.392265 -0.875727 10 6 0 -0.644811 -0.692751 -1.543377 11 6 0 -0.181133 1.991352 -0.586804 12 1 0 2.032404 2.240624 0.862933 13 1 0 3.631862 0.406648 1.416083 14 1 0 -0.928971 1.973282 -1.371652 15 16 0 -2.053397 -0.352449 0.257248 16 8 0 -1.801058 1.070993 0.385748 17 8 0 -1.781456 -1.425461 1.156357 18 1 0 -0.148913 2.929260 -0.046309 19 1 0 -1.227500 0.025348 -2.108586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353959 0.000000 3 C 2.457626 1.460660 0.000000 4 C 2.849923 2.498256 1.460385 0.000000 5 C 2.429915 2.823450 2.504013 1.460044 0.000000 6 C 1.448712 2.437460 2.861609 2.457622 1.353434 7 H 4.044173 2.698467 2.147001 3.464073 4.642493 8 H 1.090117 2.136646 3.457811 3.939100 3.392198 9 H 2.134489 1.089624 2.183423 3.472389 3.912977 10 C 3.696179 2.460776 1.374479 2.475027 3.772866 11 C 4.214043 3.761207 2.462910 1.367772 2.455001 12 H 3.433324 3.913661 3.476386 2.182564 1.090382 13 H 2.180899 3.397150 3.948426 3.457646 2.137968 14 H 4.925244 4.220359 2.781032 2.170038 3.457669 15 S 4.658577 3.752062 2.801216 3.165152 4.257102 16 O 4.860236 4.188005 2.993281 2.651921 3.698573 17 O 4.425234 3.652167 3.243261 3.818311 4.582340 18 H 4.860538 4.631715 3.450915 2.149886 2.709545 19 H 4.604773 3.445706 2.162784 2.792264 4.230541 6 7 8 9 10 6 C 0.000000 7 H 4.869417 0.000000 8 H 2.180239 4.761427 0.000000 9 H 3.438139 2.443246 2.491099 0.000000 10 C 4.229921 1.082645 4.592844 2.663758 0.000000 11 C 3.691335 3.967989 5.302770 4.634383 2.886944 12 H 2.134596 5.588467 4.305251 5.003087 4.643545 13 H 1.087851 5.928583 2.463570 4.306840 5.315733 14 H 4.614615 3.718276 6.008558 4.924269 2.686629 15 S 4.879331 2.777373 5.542045 4.080918 2.311314 16 O 4.655496 3.691460 5.863823 4.813406 2.858186 17 O 4.851157 3.152692 5.105108 3.811364 3.019502 18 H 4.051887 5.026615 5.923243 5.575879 3.950455 19 H 4.933197 1.801319 5.558015 3.704866 1.083815 11 12 13 14 15 11 C 0.000000 12 H 2.657748 0.000000 13 H 4.589311 2.495538 0.000000 14 H 1.084238 3.719487 5.570188 0.000000 15 S 3.116280 4.876951 5.851606 3.053960 0.000000 16 O 2.101684 4.036233 5.569521 2.159425 1.451335 17 O 4.156231 5.298284 5.720848 4.320766 1.426080 18 H 1.082979 2.461521 4.774560 1.810778 3.806417 19 H 2.697384 4.936026 6.015154 2.103958 2.534168 16 17 18 19 16 O 0.000000 17 O 2.612759 0.000000 18 H 2.523769 4.803665 0.000000 19 H 2.764787 3.615462 3.721430 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 -2.511175 -1.173941 -0.225746 2 6 0 -1.421468 -1.401584 0.544916 3 6 0 -0.484246 -0.332696 0.880504 4 6 0 -0.762164 1.000455 0.353064 5 6 0 -1.936463 1.171334 -0.497553 6 6 0 -2.777378 0.144705 -0.763406 7 1 0 0.924717 -1.623503 1.859409 8 1 0 -3.214373 -1.970815 -0.468359 9 1 0 -1.206004 -2.392402 0.943835 10 6 0 0.688073 -0.616648 1.539466 11 6 0 0.127090 2.025965 0.521459 12 1 0 -2.112956 2.168539 -0.901736 13 1 0 -3.661426 0.271977 -1.384438 14 1 0 0.885869 2.051561 1.295521 15 16 0 2.060318 -0.279675 -0.289623 16 8 0 1.761599 1.131414 -0.450773 17 8 0 1.809888 -1.383640 -1.156947 18 1 0 0.057951 2.948045 -0.042306 19 1 0 1.255627 0.133669 2.077575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590203 0.8138281 0.6904378 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 341.2595524338 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.017398 -0.003849 -0.010927 Ang= 2.40 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) = -0.539003322007E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-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 0.000160408 0.000226002 0.000177117 2 6 -0.000264958 0.000141289 -0.000224479 3 6 0.001181014 0.000354144 0.000292190 4 6 0.001053256 -0.001202520 0.000257178 5 6 -0.000284713 0.000120401 -0.000323752 6 6 0.000119841 -0.000330075 -0.000012433 7 1 0.000219674 -0.000150383 -0.000369568 8 1 -0.000003870 -0.000003558 -0.000001851 9 1 -0.000000946 -0.000004818 0.000012721 10 6 -0.000861067 -0.000114764 0.000051597 11 6 -0.001527348 0.000170469 0.000544352 12 1 0.000003001 -0.000004926 0.000001869 13 1 -0.000015030 -0.000001087 0.000005850 14 1 0.000052199 -0.000009986 -0.000286845 15 16 -0.000625319 -0.000841317 0.000181409 16 8 0.000269181 0.001338462 0.000105330 17 8 0.000048708 -0.000155647 0.000200269 18 1 0.000252822 0.000387201 -0.000164954 19 1 0.000223147 0.000081115 -0.000445999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001527348 RMS 0.000460321 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 0.001960212 RMS 0.000459585 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 --- -0.08119 0.00685 0.00834 0.00898 0.01110 Eigenvalues --- 0.01651 0.01674 0.01973 0.02275 0.02310 Eigenvalues --- 0.02632 0.02698 0.02882 0.03045 0.03272 Eigenvalues --- 0.03700 0.06371 0.07627 0.07880 0.08539 Eigenvalues --- 0.09454 0.10295 0.10799 0.10943 0.11158 Eigenvalues --- 0.11258 0.13772 0.14835 0.14989 0.16489 Eigenvalues --- 0.19191 0.20950 0.24385 0.26265 0.26363 Eigenvalues --- 0.26797 0.27157 0.27487 0.27952 0.28064 Eigenvalues --- 0.29588 0.40517 0.41394 0.43034 0.45984 Eigenvalues --- 0.48919 0.57270 0.63843 0.66599 0.70498 Eigenvalues --- 0.80877 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.66309 -0.28537 0.28148 -0.23816 0.21208 R19 R18 R7 A27 R9 1 0.19993 -0.16480 0.16017 -0.13439 0.13220 RFO step: Lambda0=8.504548408D-07 Lambda=-5.02589030D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00631878 RMS(Int)= 0.00001864 Iteration 2 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55861 0.00012 0.00000 0.00028 0.00028 2.55889 R2 2.73767 -0.00029 0.00000 -0.00034 -0.00034 2.73733 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76025 -0.00020 0.00000 -0.00037 -0.00037 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75973 -0.00013 0.00000 -0.00067 -0.00067 2.75906 R7 2.59739 0.00077 0.00000 0.00004 0.00004 2.59742 R8 2.75908 -0.00023 0.00000 -0.00111 -0.00111 2.75797 R9 2.58471 0.00158 0.00000 0.00199 0.00199 2.58670 R10 2.55762 0.00016 0.00000 0.00046 0.00046 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04590 0.00020 0.00000 0.00016 0.00016 2.04606 R14 2.04811 0.00017 0.00000 -0.00016 -0.00016 2.04795 R15 2.04891 0.00018 0.00000 0.00082 0.00082 2.04973 R16 3.97161 0.00024 0.00000 -0.00674 -0.00674 3.96486 R17 2.04653 0.00026 0.00000 0.00058 0.00058 2.04711 R18 4.08072 0.00007 0.00000 0.00045 0.00045 4.08118 R19 2.74263 0.00104 0.00000 0.00177 0.00177 2.74440 R20 2.69490 0.00025 0.00000 -0.00033 -0.00033 2.69457 A1 2.10850 -0.00006 0.00000 0.00014 0.00014 2.10864 A2 2.12109 0.00002 0.00000 -0.00020 -0.00020 2.12089 A3 2.05357 0.00004 0.00000 0.00007 0.00007 2.05364 A4 2.12251 0.00006 0.00000 -0.00030 -0.00030 2.12221 A5 2.11814 -0.00004 0.00000 0.00001 0.00001 2.11814 A6 2.04253 -0.00002 0.00000 0.00029 0.00029 2.04283 A7 2.05211 0.00002 0.00000 -0.00003 -0.00003 2.05208 A8 2.10162 -0.00021 0.00000 0.00091 0.00091 2.10253 A9 2.12240 0.00022 0.00000 -0.00069 -0.00069 2.12171 A10 2.06044 -0.00006 0.00000 0.00070 0.00069 2.06114 A11 2.11327 0.00065 0.00000 -0.00123 -0.00123 2.11204 A12 2.10236 -0.00056 0.00000 0.00097 0.00096 2.10333 A13 2.12396 0.00010 0.00000 -0.00036 -0.00036 2.12360 A14 2.04112 -0.00005 0.00000 0.00045 0.00045 2.04157 A15 2.11804 -0.00006 0.00000 -0.00008 -0.00008 2.11796 A16 2.09829 -0.00006 0.00000 -0.00007 -0.00007 2.09821 A17 2.05747 0.00003 0.00000 0.00019 0.00019 2.05766 A18 2.12741 0.00003 0.00000 -0.00012 -0.00012 2.12729 A19 2.11792 -0.00013 0.00000 -0.00042 -0.00042 2.11750 A20 2.14320 -0.00015 0.00000 -0.00031 -0.00031 2.14289 A21 1.96345 0.00005 0.00000 -0.00056 -0.00056 1.96289 A22 2.16589 -0.00030 0.00000 -0.00239 -0.00241 2.16348 A23 1.70071 0.00196 0.00000 0.00491 0.00492 1.70563 A24 2.13267 -0.00008 0.00000 0.00077 0.00075 2.13342 A25 1.97820 0.00028 0.00000 0.00031 0.00029 1.97849 A26 1.74288 -0.00123 0.00000 0.00203 0.00203 1.74491 A27 2.27704 -0.00013 0.00000 -0.00048 -0.00048 2.27656 A28 2.12062 0.00110 0.00000 -0.00249 -0.00249 2.11813 A29 1.99102 0.00069 0.00000 -0.00500 -0.00499 1.98603 D1 0.01485 -0.00010 0.00000 -0.00013 -0.00013 0.01472 D2 -3.12833 -0.00019 0.00000 0.00001 0.00001 -3.12832 D3 -3.13234 0.00002 0.00000 0.00006 0.00006 -3.13228 D4 0.00765 -0.00007 0.00000 0.00020 0.00020 0.00786 D5 -0.00261 0.00008 0.00000 0.00072 0.00072 -0.00189 D6 3.13165 0.00009 0.00000 0.00064 0.00064 3.13229 D7 -3.13881 -0.00003 0.00000 0.00053 0.00053 -3.13827 D8 -0.00454 -0.00002 0.00000 0.00046 0.00046 -0.00409 D9 -0.00061 -0.00007 0.00000 -0.00170 -0.00170 -0.00230 D10 -3.01686 -0.00038 0.00000 -0.00332 -0.00332 -3.02018 D11 -3.14067 0.00001 0.00000 -0.00184 -0.00183 3.14068 D12 0.12626 -0.00030 0.00000 -0.00346 -0.00346 0.12280 D13 -0.02445 0.00025 0.00000 0.00287 0.00287 -0.02158 D14 -3.03871 0.00000 0.00000 -0.00109 -0.00109 -3.03980 D15 2.99022 0.00053 0.00000 0.00464 0.00464 2.99486 D16 -0.02405 0.00029 0.00000 0.00068 0.00068 -0.02337 D17 -0.04444 -0.00020 0.00000 -0.00361 -0.00361 -0.04805 D18 -2.79767 0.00057 0.00000 0.00062 0.00062 -2.79706 D19 -3.05555 -0.00051 0.00000 -0.00536 -0.00536 -3.06091 D20 0.47440 0.00025 0.00000 -0.00113 -0.00113 0.47327 D21 0.03742 -0.00027 0.00000 -0.00242 -0.00242 0.03500 D22 -3.11566 -0.00017 0.00000 -0.00174 -0.00174 -3.11740 D23 3.05251 0.00006 0.00000 0.00135 0.00135 3.05387 D24 -0.10057 0.00017 0.00000 0.00203 0.00203 -0.09854 D25 -0.37902 0.00002 0.00000 0.00070 0.00071 -0.37831 D26 1.03114 0.00119 0.00000 0.00766 0.00766 1.03880 D27 2.89232 0.00102 0.00000 0.01382 0.01382 2.90614 D28 2.89295 -0.00027 0.00000 -0.00333 -0.00332 2.88963 D29 -1.98008 0.00090 0.00000 0.00363 0.00363 -1.97645 D30 -0.11890 0.00073 0.00000 0.00979 0.00979 -0.10911 D31 -0.02408 0.00011 0.00000 0.00061 0.00061 -0.02346 D32 3.12515 0.00010 0.00000 0.00069 0.00069 3.12584 D33 3.12951 0.00000 0.00000 -0.00010 -0.00009 3.12941 D34 -0.00446 -0.00001 0.00000 -0.00002 -0.00002 -0.00447 D35 -0.69528 0.00015 0.00000 -0.00273 -0.00273 -0.69801 D36 -2.87023 -0.00002 0.00000 -0.00558 -0.00558 -2.87582 D37 1.78068 -0.00008 0.00000 0.00057 0.00058 1.78126 D38 2.34516 0.00012 0.00000 -0.00067 -0.00067 2.34449 Item Value Threshold Converged? Maximum Force 0.001960 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.021707 0.001800 NO RMS Displacement 0.006311 0.001200 NO Predicted change in Energy=-2.471837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546412 -1.104190 0.278189 2 6 0 1.475977 -1.386361 -0.501651 3 6 0 0.509834 -0.357246 -0.876418 4 6 0 0.735626 0.995880 -0.376659 5 6 0 1.891504 1.226743 0.483957 6 6 0 2.761879 0.235056 0.786363 7 1 0 -0.838144 -1.713935 -1.851745 8 1 0 3.271456 -1.871464 0.550120 9 1 0 1.298670 -2.393173 -0.878587 10 6 0 -0.641477 -0.693552 -1.547705 11 6 0 -0.185016 1.987260 -0.584655 12 1 0 2.029655 2.238736 0.865633 13 1 0 3.632404 0.406670 1.415688 14 1 0 -0.930682 1.966153 -1.372088 15 16 0 -2.060116 -0.345815 0.265879 16 8 0 -1.804048 1.078112 0.392216 17 8 0 -1.789469 -1.417672 1.166479 18 1 0 -0.149590 2.929775 -0.051820 19 1 0 -1.223283 0.026064 -2.111726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354106 0.000000 3 C 2.457375 1.460466 0.000000 4 C 2.849222 2.497762 1.460032 0.000000 5 C 2.429916 2.823543 2.503728 1.459456 0.000000 6 C 1.448533 2.437523 2.861359 2.457067 1.353679 7 H 4.045199 2.699114 2.146838 3.463485 4.642636 8 H 1.090112 2.136654 3.457517 3.938403 3.392275 9 H 2.134589 1.089582 2.183407 3.471978 3.913025 10 C 3.696640 2.461265 1.374497 2.474255 3.772422 11 C 4.214530 3.761264 2.462652 1.368823 2.456065 12 H 3.433261 3.913739 3.476165 2.182313 1.090363 13 H 2.180821 3.397253 3.948135 3.457023 2.138078 14 H 4.923475 4.217703 2.778302 2.169998 3.457798 15 S 4.668552 3.765075 2.812404 3.166886 4.258613 16 O 4.868464 4.198951 3.003953 2.654783 3.699676 17 O 4.437025 3.666985 3.253417 3.818718 4.583484 18 H 4.863148 4.633989 3.452436 2.151529 2.711723 19 H 4.604321 3.445764 2.162546 2.790757 4.228605 6 7 8 9 10 6 C 0.000000 7 H 4.870149 0.000000 8 H 2.180116 4.762624 0.000000 9 H 3.438114 2.444254 2.491038 0.000000 10 C 4.230014 1.082728 4.593407 2.664695 0.000000 11 C 3.692439 3.966225 5.303269 4.634211 2.884887 12 H 2.134752 5.588562 4.305271 5.003121 4.643001 13 H 1.087803 5.929494 2.463613 4.306871 5.315849 14 H 4.614176 3.712369 6.006676 4.921106 2.681140 15 S 4.884665 2.801660 5.552842 4.096696 2.328635 16 O 4.659805 3.709968 5.872450 4.826139 2.872918 17 O 4.857033 3.178438 5.118475 3.830208 3.034638 18 H 4.054715 5.027712 5.926026 5.578063 3.950712 19 H 4.931949 1.800977 5.557762 3.705886 1.083728 11 12 13 14 15 11 C 0.000000 12 H 2.659200 0.000000 13 H 4.590462 2.495562 0.000000 14 H 1.084672 3.720927 5.570049 0.000000 15 S 3.111695 4.875021 5.856029 3.050205 0.000000 16 O 2.098116 4.033416 5.572552 2.159665 1.452274 17 O 4.151421 5.295803 5.725997 4.316492 1.425906 18 H 1.083284 2.463405 4.777355 1.811569 3.805330 19 H 2.693740 4.933781 6.013752 2.096813 2.547859 16 17 18 19 16 O 0.000000 17 O 2.613165 0.000000 18 H 2.522510 4.803515 0.000000 19 H 2.777376 3.626509 3.718544 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 -2.518542 -1.166381 -0.232728 2 6 0 -1.432308 -1.400857 0.541042 3 6 0 -0.491257 -0.337091 0.881314 4 6 0 -0.760073 0.997430 0.353598 5 6 0 -1.931152 1.176412 -0.498783 6 6 0 -2.776742 0.154360 -0.768659 7 1 0 0.904470 -1.633225 1.871714 8 1 0 -3.224795 -1.959449 -0.478888 9 1 0 -1.222937 -2.393452 0.938671 10 6 0 0.676155 -0.625927 1.546870 11 6 0 0.134751 2.018394 0.528528 12 1 0 -2.101580 2.175157 -0.901715 13 1 0 -3.658449 0.287335 -1.391736 14 1 0 0.889162 2.036012 1.307673 15 16 0 2.064909 -0.280911 -0.290212 16 8 0 1.767881 1.132114 -0.445888 17 8 0 1.814566 -1.380262 -1.163117 18 1 0 0.067310 2.947069 -0.025112 19 1 0 1.243713 0.122270 2.087743 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572650 0.8106974 0.6893652 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 341.0742730712 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001900 0.000999 0.001212 Ang= -0.28 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) = -0.540707086691E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 -0.000006478 -0.000004507 -0.000008506 2 6 0.000010428 -0.000016548 0.000018397 3 6 -0.000164225 -0.000025895 0.000020118 4 6 0.000030343 0.000096869 -0.000029928 5 6 0.000001330 -0.000011227 -0.000001011 6 6 -0.000004869 0.000006148 0.000000614 7 1 -0.000071105 0.000049990 0.000106858 8 1 -0.000000382 -0.000000080 -0.000000035 9 1 0.000000436 0.000001777 -0.000001644 10 6 0.000028702 0.000072532 0.000098815 11 6 -0.000141964 -0.000040406 0.000049333 12 1 0.000001063 -0.000000567 0.000000403 13 1 0.000000448 0.000001075 -0.000001187 14 1 0.000031540 0.000010825 0.000002934 15 16 0.000195897 -0.000023338 -0.000201324 16 8 0.000085190 -0.000083162 -0.000113397 17 8 -0.000002104 0.000029444 -0.000050356 18 1 0.000048365 -0.000018850 0.000021234 19 1 -0.000042613 -0.000044081 0.000088683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201324 RMS 0.000062846 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 0.000866243 RMS 0.000191426 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08633 0.00318 0.00794 0.00864 0.01111 Eigenvalues --- 0.01355 0.01682 0.01904 0.02221 0.02279 Eigenvalues --- 0.02435 0.02712 0.02860 0.03038 0.03210 Eigenvalues --- 0.03635 0.06295 0.07832 0.07944 0.08540 Eigenvalues --- 0.09544 0.10294 0.10799 0.10943 0.11158 Eigenvalues --- 0.11258 0.13772 0.14837 0.15014 0.16491 Eigenvalues --- 0.19263 0.22450 0.24715 0.26265 0.26364 Eigenvalues --- 0.26807 0.27157 0.27493 0.28006 0.28067 Eigenvalues --- 0.29607 0.40558 0.41521 0.43175 0.45984 Eigenvalues --- 0.49301 0.58300 0.63843 0.66598 0.70551 Eigenvalues --- 0.82843 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 R19 1 -0.67150 -0.25149 0.25076 -0.24173 0.20134 D18 A29 R7 R18 A26 1 0.19251 -0.16800 0.15426 -0.15414 0.15024 RFO step: Lambda0=4.644574949D-06 Lambda=-7.06368311D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232570 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R2 2.73733 0.00004 0.00000 0.00018 0.00018 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00020 0.00020 2.76009 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75906 -0.00014 0.00000 0.00051 0.00051 2.75957 R7 2.59742 -0.00009 0.00000 -0.00034 -0.00034 2.59708 R8 2.75797 -0.00002 0.00000 0.00035 0.00035 2.75832 R9 2.58670 -0.00019 0.00000 -0.00068 -0.00068 2.58602 R10 2.55808 0.00001 0.00000 -0.00017 -0.00017 2.55791 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 -0.00006 0.00000 -0.00004 -0.00004 2.04602 R14 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R15 2.04973 -0.00002 0.00000 -0.00023 -0.00023 2.04950 R16 3.96486 -0.00028 0.00000 0.00770 0.00770 3.97257 R17 2.04711 0.00000 0.00000 -0.00004 -0.00004 2.04707 R18 4.08118 -0.00007 0.00000 0.00044 0.00044 4.08161 R19 2.74440 -0.00002 0.00000 -0.00080 -0.00080 2.74360 R20 2.69457 -0.00005 0.00000 -0.00003 -0.00003 2.69454 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12221 -0.00005 0.00000 0.00011 0.00011 2.12233 A5 2.11814 0.00002 0.00000 -0.00001 -0.00001 2.11814 A6 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A7 2.05208 0.00003 0.00000 -0.00004 -0.00004 2.05204 A8 2.10253 0.00015 0.00000 -0.00028 -0.00028 2.10225 A9 2.12171 -0.00020 0.00000 0.00035 0.00035 2.12206 A10 2.06114 0.00006 0.00000 -0.00024 -0.00024 2.06090 A11 2.11204 -0.00040 0.00000 0.00035 0.00035 2.11238 A12 2.10333 0.00033 0.00000 -0.00013 -0.00013 2.10320 A13 2.12360 -0.00005 0.00000 0.00015 0.00015 2.12375 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00000 0.00000 2.11796 A16 2.09821 0.00000 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11750 0.00004 0.00000 0.00033 0.00033 2.11783 A20 2.14289 0.00005 0.00000 0.00027 0.00027 2.14316 A21 1.96289 -0.00003 0.00000 0.00006 0.00006 1.96294 A22 2.16348 0.00010 0.00000 0.00065 0.00065 2.16413 A23 1.70563 -0.00087 0.00000 -0.00139 -0.00139 1.70424 A24 2.13342 0.00000 0.00000 -0.00036 -0.00037 2.13305 A25 1.97849 -0.00008 0.00000 0.00001 0.00001 1.97849 A26 1.74491 0.00069 0.00000 0.00257 0.00257 1.74748 A27 2.27656 0.00004 0.00000 0.00051 0.00051 2.27708 A28 2.11813 -0.00054 0.00000 0.00017 0.00017 2.11830 A29 1.98603 -0.00038 0.00000 0.00087 0.00087 1.98690 D1 0.01472 0.00005 0.00000 0.00004 0.00004 0.01476 D2 -3.12832 0.00009 0.00000 0.00000 0.00000 -3.12831 D3 -3.13228 -0.00001 0.00000 0.00002 0.00002 -3.13227 D4 0.00786 0.00003 0.00000 -0.00001 -0.00001 0.00784 D5 -0.00189 -0.00003 0.00000 0.00024 0.00024 -0.00166 D6 3.13229 -0.00004 0.00000 0.00025 0.00025 3.13254 D7 -3.13827 0.00002 0.00000 0.00025 0.00025 -3.13802 D8 -0.00409 0.00001 0.00000 0.00026 0.00026 -0.00382 D9 -0.00230 0.00002 0.00000 -0.00055 -0.00055 -0.00286 D10 -3.02018 0.00018 0.00000 -0.00085 -0.00085 -3.02103 D11 3.14068 -0.00001 0.00000 -0.00052 -0.00052 3.14016 D12 0.12280 0.00014 0.00000 -0.00082 -0.00082 0.12199 D13 -0.02158 -0.00010 0.00000 0.00079 0.00079 -0.02078 D14 -3.03980 0.00000 0.00000 0.00101 0.00101 -3.03880 D15 2.99486 -0.00023 0.00000 0.00104 0.00104 2.99590 D16 -0.02337 -0.00013 0.00000 0.00125 0.00125 -0.02211 D17 -0.04805 0.00004 0.00000 0.00081 0.00081 -0.04724 D18 -2.79706 -0.00015 0.00000 -0.00127 -0.00127 -2.79832 D19 -3.06091 0.00018 0.00000 0.00053 0.00053 -3.06037 D20 0.47327 -0.00001 0.00000 -0.00154 -0.00154 0.47173 D21 0.03500 0.00012 0.00000 -0.00056 -0.00056 0.03444 D22 -3.11740 0.00008 0.00000 -0.00050 -0.00050 -3.11790 D23 3.05387 -0.00004 0.00000 -0.00073 -0.00073 3.05313 D24 -0.09854 -0.00008 0.00000 -0.00068 -0.00068 -0.09921 D25 -0.37831 -0.00014 0.00000 0.00207 0.00207 -0.37624 D26 1.03880 -0.00059 0.00000 -0.00266 -0.00266 1.03614 D27 2.90614 -0.00034 0.00000 -0.00060 -0.00060 2.90554 D28 2.88963 -0.00001 0.00000 0.00229 0.00229 2.89192 D29 -1.97645 -0.00046 0.00000 -0.00244 -0.00244 -1.97889 D30 -0.10911 -0.00022 0.00000 -0.00038 -0.00038 -0.10949 D31 -0.02346 -0.00005 0.00000 0.00003 0.00003 -0.02343 D32 3.12584 -0.00004 0.00000 0.00002 0.00002 3.12586 D33 3.12941 -0.00001 0.00000 -0.00002 -0.00002 3.12939 D34 -0.00447 0.00000 0.00000 -0.00003 -0.00003 -0.00451 D35 -0.69801 -0.00007 0.00000 0.00039 0.00039 -0.69762 D36 -2.87582 0.00000 0.00000 0.00046 0.00046 -2.87535 D37 1.78126 0.00002 0.00000 0.00044 0.00044 1.78170 D38 2.34449 -0.00005 0.00000 0.00022 0.00022 2.34471 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.008480 0.001800 NO RMS Displacement 0.002328 0.001200 NO Predicted change in Energy=-1.209456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545712 -1.104064 0.279086 2 6 0 1.474873 -1.386086 -0.500125 3 6 0 0.509420 -0.356529 -0.875878 4 6 0 0.736151 0.997070 -0.377030 5 6 0 1.892873 1.227666 0.482837 6 6 0 2.762507 0.235624 0.785798 7 1 0 -0.839163 -1.713399 -1.850148 8 1 0 3.270166 -1.871658 0.551686 9 1 0 1.296561 -2.393157 -0.875943 10 6 0 -0.641596 -0.692859 -1.547287 11 6 0 -0.183766 1.988710 -0.584622 12 1 0 2.032047 2.239931 0.863440 13 1 0 3.633511 0.407117 1.414518 14 1 0 -0.931475 1.967514 -1.369941 15 16 0 -2.060075 -0.348978 0.263518 16 8 0 -1.805541 1.074614 0.391845 17 8 0 -1.789638 -1.422159 1.162574 18 1 0 -0.147240 2.931094 -0.051667 19 1 0 -1.223733 0.026590 -2.111191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457485 1.460574 0.000000 4 C 2.849519 2.498058 1.460303 0.000000 5 C 2.429954 2.823586 2.503941 1.459641 0.000000 6 C 1.448627 2.437529 2.861506 2.457252 1.353586 7 H 4.045034 2.698973 2.146852 3.463860 4.642919 8 H 1.090113 2.136625 3.457640 3.938698 3.392268 9 H 2.134533 1.089599 2.183448 3.472263 3.913084 10 C 3.696438 2.461006 1.374317 2.474580 3.772711 11 C 4.214415 3.761313 2.462821 1.368464 2.455827 12 H 3.433311 3.913790 3.476381 2.182388 1.090371 13 H 2.180867 3.397227 3.948292 3.457222 2.138025 14 H 4.923891 4.218261 2.778750 2.169933 3.457904 15 S 4.667298 3.762260 2.810798 3.168758 4.261420 16 O 4.867520 4.196639 3.002389 2.656574 3.702698 17 O 4.435876 3.663728 3.252157 3.821343 4.587429 18 H 4.862498 4.633618 3.452390 2.150975 2.710982 19 H 4.604401 3.445818 2.162544 2.791109 4.229042 6 7 8 9 10 6 C 0.000000 7 H 4.870209 0.000000 8 H 2.180175 4.762399 0.000000 9 H 3.438150 2.443862 2.491025 0.000000 10 C 4.230046 1.082709 4.593162 2.664239 0.000000 11 C 3.692139 3.966953 5.303140 4.634328 2.885680 12 H 2.134677 5.588937 4.305264 5.003189 4.643407 13 H 1.087817 5.929540 2.463597 4.306865 5.315898 14 H 4.614343 3.713252 6.007136 4.921751 2.681989 15 S 4.885881 2.796400 5.550952 4.091948 2.325801 16 O 4.661134 3.705865 5.871020 4.822423 2.870360 17 O 4.859242 3.172494 5.116332 3.824005 3.032033 18 H 4.053830 5.028380 5.925296 5.577782 3.951494 19 H 4.932175 1.800999 5.557822 3.705792 1.083733 11 12 13 14 15 11 C 0.000000 12 H 2.658914 0.000000 13 H 4.590163 2.495512 0.000000 14 H 1.084548 3.720842 5.570202 0.000000 15 S 3.115231 4.879326 5.857764 3.050911 0.000000 16 O 2.102193 4.038248 5.574469 2.159896 1.451851 17 O 4.155183 5.301477 5.728898 4.317402 1.425888 18 H 1.083265 2.462604 4.776425 1.811452 3.810139 19 H 2.694784 4.934310 6.014004 2.098107 2.545538 16 17 18 19 16 O 0.000000 17 O 2.613073 0.000000 18 H 2.528475 4.808604 0.000000 19 H 2.775257 3.624454 3.719761 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 -2.515920 -1.170383 -0.231235 2 6 0 -1.428343 -1.401774 0.541447 3 6 0 -0.489731 -0.335412 0.880798 4 6 0 -0.762318 0.998442 0.352581 5 6 0 -1.935123 1.173960 -0.498461 6 6 0 -2.778252 0.149674 -0.767104 7 1 0 0.909659 -1.627960 1.870750 8 1 0 -3.220274 -1.965371 -0.476643 9 1 0 -1.215866 -2.393758 0.938998 10 6 0 0.678368 -0.621318 1.546041 11 6 0 0.129991 2.021501 0.525288 12 1 0 -2.108692 2.172173 -0.901393 13 1 0 -3.661088 0.280148 -1.389133 14 1 0 0.886910 2.041370 1.301769 15 16 0 2.065236 -0.279715 -0.289512 16 8 0 1.767004 1.132233 -0.448675 17 8 0 1.816615 -1.381850 -1.159362 18 1 0 0.059360 2.949221 -0.029518 19 1 0 1.245233 0.128417 2.085523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575212 0.8108501 0.6890037 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 341.0710782440 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000854 -0.000132 -0.000689 Ang= 0.13 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) = -0.540825792962E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000005535 0.000008943 0.000007097 2 6 -0.000009947 0.000001700 -0.000005027 3 6 0.000019242 0.000007790 0.000026737 4 6 0.000050834 -0.000039075 -0.000008015 5 6 -0.000013000 0.000004799 -0.000014057 6 6 0.000004467 -0.000014010 -0.000000710 7 1 -0.000001216 0.000002484 0.000006948 8 1 -0.000000004 0.000000197 -0.000000143 9 1 0.000000757 0.000000546 -0.000001500 10 6 -0.000028977 0.000013625 0.000006647 11 6 -0.000086578 0.000007186 0.000029261 12 1 0.000000201 -0.000000129 -0.000000445 13 1 -0.000000572 -0.000000220 0.000000092 14 1 0.000007320 -0.000001457 -0.000011205 15 16 0.000008183 -0.000055981 -0.000021002 16 8 0.000018437 0.000055147 -0.000014024 17 8 0.000000469 0.000001219 -0.000002339 18 1 0.000020698 0.000010568 0.000001580 19 1 0.000004152 -0.000003332 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086578 RMS 0.000020403 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 0.000060666 RMS 0.000017679 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 --- -0.07516 0.00273 0.00763 0.00861 0.01106 Eigenvalues --- 0.01283 0.01690 0.01888 0.02227 0.02279 Eigenvalues --- 0.02455 0.02702 0.02796 0.03039 0.03177 Eigenvalues --- 0.03618 0.06256 0.07831 0.07915 0.08537 Eigenvalues --- 0.09541 0.10293 0.10799 0.10943 0.11158 Eigenvalues --- 0.11258 0.13774 0.14836 0.15009 0.16491 Eigenvalues --- 0.19263 0.22209 0.24617 0.26265 0.26364 Eigenvalues --- 0.26803 0.27154 0.27492 0.27997 0.28066 Eigenvalues --- 0.29576 0.40553 0.41520 0.43149 0.45981 Eigenvalues --- 0.49331 0.58295 0.63843 0.66604 0.70547 Eigenvalues --- 0.82788 Eigenvectors required to have negative eigenvalues: R16 D20 D28 D25 D18 1 -0.63979 0.26812 -0.23109 -0.22697 0.20776 R19 A29 A26 D17 R18 1 0.19757 -0.18422 0.17219 -0.16020 -0.15524 RFO step: Lambda0=1.187450938D-07 Lambda=-1.04165405D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032439 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00001 -0.00001 2.55874 R2 2.73751 -0.00001 0.00000 0.00001 0.00001 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75957 -0.00004 0.00000 0.00005 0.00005 2.75962 R7 2.59708 0.00001 0.00000 -0.00006 -0.00006 2.59702 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58602 0.00004 0.00000 -0.00002 -0.00002 2.58600 R10 2.55791 0.00001 0.00000 -0.00001 -0.00001 2.55790 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 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R14 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97257 -0.00003 0.00000 0.00133 0.00133 3.97390 R17 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R18 4.08161 -0.00001 0.00000 0.00001 0.00001 4.08162 R19 2.74360 0.00005 0.00000 -0.00004 -0.00004 2.74356 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10225 0.00002 0.00000 -0.00001 -0.00001 2.10223 A9 2.12206 -0.00003 0.00000 0.00002 0.00002 2.12209 A10 2.06090 0.00001 0.00000 -0.00004 -0.00004 2.06086 A11 2.11238 -0.00004 0.00000 0.00007 0.00007 2.11246 A12 2.10320 0.00003 0.00000 -0.00004 -0.00004 2.10316 A13 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11795 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00002 0.00002 2.11785 A20 2.14316 0.00000 0.00000 0.00002 0.00002 2.14318 A21 1.96294 0.00000 0.00000 0.00007 0.00007 1.96302 A22 2.16413 0.00000 0.00000 0.00004 0.00004 2.16416 A23 1.70424 -0.00006 0.00000 0.00005 0.00005 1.70428 A24 2.13305 -0.00001 0.00000 -0.00014 -0.00014 2.13291 A25 1.97849 0.00000 0.00000 0.00012 0.00012 1.97862 A26 1.74748 0.00006 0.00000 0.00044 0.00044 1.74792 A27 2.27708 0.00000 0.00000 0.00006 0.00006 2.27714 A28 2.11830 -0.00004 0.00000 -0.00004 -0.00004 2.11826 A29 1.98690 -0.00003 0.00000 0.00022 0.00022 1.98712 D1 0.01476 0.00000 0.00000 -0.00007 -0.00007 0.01469 D2 -3.12831 0.00000 0.00000 -0.00014 -0.00014 -3.12846 D3 -3.13227 0.00000 0.00000 -0.00002 -0.00002 -3.13228 D4 0.00784 0.00000 0.00000 -0.00009 -0.00009 0.00776 D5 -0.00166 0.00000 0.00000 0.00006 0.00006 -0.00160 D6 3.13254 0.00000 0.00000 0.00009 0.00009 3.13263 D7 -3.13802 0.00000 0.00000 0.00001 0.00001 -3.13802 D8 -0.00382 0.00000 0.00000 0.00003 0.00003 -0.00379 D9 -0.00286 0.00000 0.00000 -0.00006 -0.00006 -0.00291 D10 -3.02103 0.00001 0.00000 -0.00026 -0.00026 -3.02128 D11 3.14016 0.00000 0.00000 0.00001 0.00001 3.14017 D12 0.12199 0.00001 0.00000 -0.00019 -0.00019 0.12180 D13 -0.02078 -0.00001 0.00000 0.00020 0.00020 -0.02059 D14 -3.03880 0.00000 0.00000 0.00025 0.00025 -3.03854 D15 2.99590 -0.00001 0.00000 0.00039 0.00039 2.99629 D16 -0.02211 -0.00001 0.00000 0.00045 0.00045 -0.02166 D17 -0.04724 0.00000 0.00000 0.00015 0.00015 -0.04708 D18 -2.79832 0.00000 0.00000 -0.00021 -0.00021 -2.79854 D19 -3.06037 0.00001 0.00000 -0.00005 -0.00005 -3.06042 D20 0.47173 0.00001 0.00000 -0.00042 -0.00042 0.47131 D21 0.03444 0.00001 0.00000 -0.00022 -0.00022 0.03423 D22 -3.11790 0.00001 0.00000 -0.00019 -0.00019 -3.11809 D23 3.05313 -0.00001 0.00000 -0.00026 -0.00026 3.05287 D24 -0.09921 -0.00001 0.00000 -0.00024 -0.00024 -0.09945 D25 -0.37624 -0.00002 0.00000 0.00018 0.00018 -0.37606 D26 1.03614 -0.00005 0.00000 -0.00049 -0.00049 1.03565 D27 2.90554 -0.00002 0.00000 0.00004 0.00004 2.90558 D28 2.89192 -0.00001 0.00000 0.00024 0.00024 2.89216 D29 -1.97889 -0.00004 0.00000 -0.00043 -0.00043 -1.97932 D30 -0.10949 -0.00001 0.00000 0.00009 0.00009 -0.10939 D31 -0.02343 0.00000 0.00000 0.00009 0.00009 -0.02334 D32 3.12586 0.00000 0.00000 0.00006 0.00006 3.12592 D33 3.12939 0.00000 0.00000 0.00006 0.00006 3.12945 D34 -0.00451 0.00000 0.00000 0.00003 0.00003 -0.00447 D35 -0.69762 0.00000 0.00000 0.00048 0.00048 -0.69714 D36 -2.87535 0.00001 0.00000 0.00048 0.00048 -2.87487 D37 1.78170 0.00000 0.00000 -0.00029 -0.00029 1.78140 D38 2.34471 0.00000 0.00000 -0.00028 -0.00028 2.34442 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy= 7.289827D-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) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -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) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1022 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.573 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5853 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0809 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0306 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5043 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6819 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3503 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2215 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8907 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3428 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7941 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4684 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9954 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6455 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.215 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3594 -DE/DX = 0.0 ! ! A26 A(16,11,18) 100.1231 -DE/DX = 0.0001 ! ! A27 A(16,15,17) 130.4669 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3699 -DE/DX = 0.0 ! ! A29 A(14,16,15) 113.8412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8457 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2392 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4495 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0951 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4813 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7954 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.219 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1637 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0921 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9177 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9893 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1908 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1102 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6524 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.267 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7065 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3322 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3465 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0279 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9735 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6427 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9317 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6845 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5569 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3663 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4754 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6947 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.3821 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2731 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3423 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0986 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3008 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2583 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9707 -DE/DX = 0.0 ! ! D36 D(18,11,16,15) -164.7455 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 102.0837 -DE/DX = 0.0 ! ! D38 D(17,15,16,14) 134.3417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545712 -1.104064 0.279086 2 6 0 1.474873 -1.386086 -0.500125 3 6 0 0.509420 -0.356529 -0.875878 4 6 0 0.736151 0.997070 -0.377030 5 6 0 1.892873 1.227666 0.482837 6 6 0 2.762507 0.235624 0.785798 7 1 0 -0.839163 -1.713399 -1.850148 8 1 0 3.270166 -1.871658 0.551686 9 1 0 1.296561 -2.393157 -0.875943 10 6 0 -0.641596 -0.692859 -1.547287 11 6 0 -0.183766 1.988710 -0.584622 12 1 0 2.032047 2.239931 0.863440 13 1 0 3.633511 0.407117 1.414518 14 1 0 -0.931475 1.967514 -1.369941 15 16 0 -2.060075 -0.348978 0.263518 16 8 0 -1.805541 1.074614 0.391845 17 8 0 -1.789638 -1.422159 1.162574 18 1 0 -0.147240 2.931094 -0.051667 19 1 0 -1.223733 0.026590 -2.111191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457485 1.460574 0.000000 4 C 2.849519 2.498058 1.460303 0.000000 5 C 2.429954 2.823586 2.503941 1.459641 0.000000 6 C 1.448627 2.437529 2.861506 2.457252 1.353586 7 H 4.045034 2.698973 2.146852 3.463860 4.642919 8 H 1.090113 2.136625 3.457640 3.938698 3.392268 9 H 2.134533 1.089599 2.183448 3.472263 3.913084 10 C 3.696438 2.461006 1.374317 2.474580 3.772711 11 C 4.214415 3.761313 2.462821 1.368464 2.455827 12 H 3.433311 3.913790 3.476381 2.182388 1.090371 13 H 2.180867 3.397227 3.948292 3.457222 2.138025 14 H 4.923891 4.218261 2.778750 2.169933 3.457904 15 S 4.667298 3.762260 2.810798 3.168758 4.261420 16 O 4.867520 4.196639 3.002389 2.656574 3.702698 17 O 4.435876 3.663728 3.252157 3.821343 4.587429 18 H 4.862498 4.633618 3.452390 2.150975 2.710982 19 H 4.604401 3.445818 2.162544 2.791109 4.229042 6 7 8 9 10 6 C 0.000000 7 H 4.870209 0.000000 8 H 2.180175 4.762399 0.000000 9 H 3.438150 2.443862 2.491025 0.000000 10 C 4.230046 1.082709 4.593162 2.664239 0.000000 11 C 3.692139 3.966953 5.303140 4.634328 2.885680 12 H 2.134677 5.588937 4.305264 5.003189 4.643407 13 H 1.087817 5.929540 2.463597 4.306865 5.315898 14 H 4.614343 3.713252 6.007136 4.921751 2.681989 15 S 4.885881 2.796400 5.550952 4.091948 2.325801 16 O 4.661134 3.705865 5.871020 4.822423 2.870360 17 O 4.859242 3.172494 5.116332 3.824005 3.032033 18 H 4.053830 5.028380 5.925296 5.577782 3.951494 19 H 4.932175 1.800999 5.557822 3.705792 1.083733 11 12 13 14 15 11 C 0.000000 12 H 2.658914 0.000000 13 H 4.590163 2.495512 0.000000 14 H 1.084548 3.720842 5.570202 0.000000 15 S 3.115231 4.879326 5.857764 3.050911 0.000000 16 O 2.102193 4.038248 5.574469 2.159896 1.451851 17 O 4.155183 5.301477 5.728898 4.317402 1.425888 18 H 1.083265 2.462604 4.776425 1.811452 3.810139 19 H 2.694784 4.934310 6.014004 2.098107 2.545538 16 17 18 19 16 O 0.000000 17 O 2.613073 0.000000 18 H 2.528475 4.808604 0.000000 19 H 2.775257 3.624454 3.719761 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 -2.515920 -1.170383 -0.231235 2 6 0 -1.428343 -1.401774 0.541447 3 6 0 -0.489731 -0.335412 0.880798 4 6 0 -0.762318 0.998442 0.352581 5 6 0 -1.935123 1.173960 -0.498461 6 6 0 -2.778252 0.149674 -0.767104 7 1 0 0.909659 -1.627960 1.870750 8 1 0 -3.220274 -1.965371 -0.476643 9 1 0 -1.215866 -2.393758 0.938998 10 6 0 0.678368 -0.621318 1.546041 11 6 0 0.129991 2.021501 0.525288 12 1 0 -2.108692 2.172173 -0.901393 13 1 0 -3.661088 0.280148 -1.389133 14 1 0 0.886910 2.041370 1.301769 15 16 0 2.065236 -0.279715 -0.289512 16 8 0 1.767004 1.132233 -0.448675 17 8 0 1.816615 -1.381850 -1.159362 18 1 0 0.059360 2.949221 -0.029518 19 1 0 1.245233 0.128417 2.085523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575212 0.8108501 0.6890037 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 1 1 C 1S 0.01746 0.28010 -0.16948 0.37494 -0.15785 2 1PX 0.00949 0.07615 -0.03877 0.01541 -0.08766 3 1PY 0.00541 0.07243 -0.03902 0.06646 0.07894 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07870 5 2 C 1S 0.03680 0.30290 -0.16244 0.15010 -0.36704 6 1PX 0.01454 -0.00718 0.01902 -0.15418 -0.04009 7 1PY 0.01571 0.10458 -0.04560 -0.00644 -0.01962 8 1PZ 0.00064 -0.03300 0.02466 -0.09603 -0.01964 9 3 C 1S 0.09729 0.38041 -0.12689 -0.27185 -0.31008 10 1PX 0.03426 -0.03682 0.04717 -0.15043 -0.04020 11 1PY 0.00678 0.03575 0.01150 -0.08261 0.18561 12 1PZ -0.00918 -0.04393 0.02572 -0.06008 -0.06056 13 4 C 1S 0.06824 0.38382 -0.10977 -0.27896 0.29194 14 1PX 0.02355 -0.01059 0.04876 -0.16613 -0.03747 15 1PY -0.01772 -0.05937 0.03626 -0.04587 0.19158 16 1PZ 0.00482 -0.00586 0.01389 -0.08311 -0.08856 17 5 C 1S 0.02356 0.30719 -0.15157 0.14480 0.38242 18 1PX 0.01037 0.03225 0.00482 -0.13184 0.03099 19 1PY -0.00768 -0.09032 0.05332 -0.10970 0.01344 20 1PZ 0.00675 0.04648 -0.01385 -0.05440 0.01745 21 6 C 1S 0.01506 0.27686 -0.16414 0.36621 0.17685 22 1PX 0.00851 0.09257 -0.04632 0.03898 0.04935 23 1PY -0.00031 -0.00297 0.00638 -0.04774 0.13494 24 1PZ 0.00494 0.06168 -0.03274 0.03948 -0.00470 25 7 H 1S 0.03502 0.05692 -0.01693 -0.10546 -0.14021 26 8 H 1S 0.00366 0.08041 -0.05203 0.14334 -0.06406 27 9 H 1S 0.01327 0.09186 -0.05036 0.03758 -0.16768 28 10 C 1S 0.09889 0.18259 -0.02671 -0.30854 -0.30697 29 1PX 0.00115 -0.08343 0.03501 0.07192 0.09608 30 1PY 0.01574 0.03650 0.01515 -0.05438 0.02746 31 1PZ -0.04587 -0.04850 0.01272 0.04135 0.04127 32 11 C 1S 0.04411 0.20575 -0.00360 -0.33860 0.31390 33 1PX 0.00053 -0.05322 0.03967 0.04415 -0.08905 34 1PY -0.02951 -0.08542 0.00443 0.08565 -0.03161 35 1PZ -0.00119 -0.01000 0.00106 -0.01452 -0.04011 36 12 H 1S 0.00665 0.09596 -0.04543 0.03478 0.17745 37 13 H 1S 0.00299 0.07870 -0.04978 0.13845 0.07091 38 14 H 1S 0.02622 0.08195 0.01765 -0.15050 0.09579 39 15 S 1S 0.62510 -0.05908 0.05838 0.03925 -0.00588 40 1PX -0.12202 -0.02337 -0.01395 0.03445 0.01737 41 1PY 0.01089 0.16732 0.42109 0.08151 -0.00053 42 1PZ -0.18342 0.09992 0.09848 -0.05420 -0.04743 43 1D 0 -0.02555 -0.00855 -0.03375 -0.01126 -0.00118 44 1D+1 0.01122 -0.00767 -0.00704 0.00484 0.00460 45 1D-1 0.04965 -0.02978 -0.05365 -0.00611 0.00756 46 1D+2 -0.08186 0.00794 -0.02464 -0.01972 -0.00525 47 1D-2 -0.00388 -0.01391 -0.03385 -0.00482 -0.00161 48 16 O 1S 0.39516 0.16932 0.59361 0.15457 0.03068 49 1PX 0.02483 -0.01495 0.04287 0.05882 -0.02203 50 1PY -0.23577 -0.03173 -0.17854 -0.06516 0.01471 51 1PZ 0.00740 0.03346 0.04022 -0.03092 0.00265 52 17 O 1S 0.47502 -0.28211 -0.47884 -0.02386 0.05902 53 1PX 0.02958 -0.02668 -0.03270 0.00837 0.00905 54 1PY 0.22474 -0.07531 -0.09049 0.00981 0.01409 55 1PZ 0.14914 -0.05990 -0.10119 -0.01355 -0.00149 56 18 H 1S 0.01080 0.06887 -0.00172 -0.11765 0.14622 57 19 H 1S 0.04547 0.07304 0.00801 -0.13941 -0.09549 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 1 1 C 1S 0.30197 0.27562 0.10352 -0.14671 0.19186 2 1PX 0.08454 -0.16798 -0.14109 0.00148 -0.04895 3 1PY -0.14294 0.05072 0.14544 0.10899 -0.12680 4 1PZ 0.09580 -0.12553 -0.13066 -0.02709 0.00517 5 2 C 1S 0.28023 -0.19862 -0.29887 0.04882 -0.12709 6 1PX -0.16270 -0.12116 -0.01988 0.15541 -0.18489 7 1PY -0.05305 -0.07503 0.18800 0.06591 -0.06192 8 1PZ -0.08804 -0.06444 -0.06078 0.09162 -0.09875 9 3 C 1S -0.13623 -0.18336 0.20351 0.16189 -0.13086 10 1PX -0.14824 0.22230 -0.01389 -0.04679 0.09441 11 1PY 0.01982 -0.00046 0.30602 -0.09983 0.13127 12 1PZ -0.08511 0.12751 -0.08083 0.02863 0.05400 13 4 C 1S 0.10874 -0.20002 0.21736 -0.14596 0.16049 14 1PX 0.13710 0.17435 0.10152 0.08215 -0.11972 15 1PY 0.14114 0.14437 -0.25718 -0.06351 0.03452 16 1PZ 0.04178 0.06556 0.14590 0.06739 -0.08924 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07357 0.10645 18 1PX 0.13929 -0.14446 0.05278 -0.15102 0.18577 19 1PY 0.06888 -0.04310 -0.17300 -0.07637 0.08881 20 1PZ 0.07016 -0.08821 0.08594 -0.08112 0.10139 21 6 C 1S -0.26354 0.30229 0.10908 0.16774 -0.18833 22 1PX -0.03390 -0.11960 -0.06554 -0.05358 0.07101 23 1PY -0.20569 -0.15388 -0.22696 0.06310 -0.09177 24 1PZ 0.03406 -0.03769 0.02127 -0.05285 0.07416 25 7 H 1S -0.14838 0.15596 -0.17929 -0.06044 0.15030 26 8 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16357 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02444 -0.06671 28 10 C 1S -0.33196 0.31798 -0.16508 -0.09029 0.23978 29 1PX 0.02962 0.09548 -0.07801 -0.16674 0.10617 30 1PY 0.00324 0.02333 0.14305 -0.01667 0.00491 31 1PZ 0.01045 0.05888 -0.08022 -0.02334 0.13809 32 11 C 1S 0.36732 0.27437 -0.15001 0.12057 -0.20913 33 1PX -0.01720 0.09138 -0.02584 0.14440 -0.10424 34 1PY -0.00266 0.05761 -0.17516 0.07418 -0.11821 35 1PZ -0.00293 0.05005 0.04923 0.02345 -0.07173 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04264 0.05750 37 13 H 1S -0.12720 0.19356 0.05818 0.12449 -0.15391 38 14 H 1S 0.15468 0.19280 -0.06940 0.12463 -0.16436 39 15 S 1S -0.04027 0.03296 -0.00675 -0.41636 -0.31010 40 1PX 0.01672 -0.03054 -0.00520 -0.01563 -0.02094 41 1PY 0.00274 -0.03439 0.01495 -0.00277 -0.00062 42 1PZ -0.05380 0.07899 -0.02591 -0.08780 -0.00340 43 1D 0 -0.00179 0.00711 -0.00204 -0.00189 0.00133 44 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00124 48 16 O 1S 0.05736 -0.05196 -0.03177 0.41805 0.29719 49 1PX -0.03529 -0.04912 0.00435 -0.07438 -0.01833 50 1PY 0.03724 0.03400 -0.03262 0.25315 0.15716 51 1PZ 0.00902 0.05790 -0.01114 -0.02175 -0.04154 52 17 O 1S 0.06575 -0.01844 -0.00149 0.40033 0.31359 53 1PX 0.00669 -0.00848 -0.00029 -0.03162 -0.03587 54 1PY 0.00565 -0.00716 0.00765 -0.14183 -0.15205 55 1PZ -0.01139 0.02218 -0.01041 -0.13653 -0.11191 56 18 H 1S 0.16780 0.13578 -0.17392 0.08554 -0.13452 57 19 H 1S -0.13514 0.20960 -0.07437 -0.10496 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 1 1 C 1S -0.03722 -0.02566 0.18475 0.01440 -0.02113 2 1PX 0.25919 0.12178 -0.10284 -0.04062 -0.13823 3 1PY 0.22765 -0.24828 -0.12719 -0.01221 -0.11629 4 1PZ 0.11134 0.14848 -0.04247 0.07600 -0.02678 5 2 C 1S -0.00626 0.07847 -0.18114 -0.00671 -0.00799 6 1PX -0.11167 -0.19924 -0.05127 -0.07863 0.04865 7 1PY 0.22493 -0.20038 0.18740 0.05299 -0.05416 8 1PZ -0.12770 -0.07262 -0.10224 0.08093 0.08927 9 3 C 1S -0.10233 -0.02700 0.20188 0.05872 0.02354 10 1PX -0.15137 0.08174 0.16014 -0.10864 -0.12601 11 1PY 0.05277 0.27294 -0.03033 0.07559 0.08726 12 1PZ -0.09879 -0.01188 0.05976 0.20843 -0.02670 13 4 C 1S -0.09190 -0.02705 -0.21222 -0.01087 0.06886 14 1PX -0.11658 0.17181 -0.10938 -0.11290 -0.09378 15 1PY -0.15453 -0.16606 -0.14008 0.01970 -0.13599 16 1PZ -0.02320 0.17011 -0.05945 0.21462 0.02854 17 5 C 1S -0.00553 0.08365 0.17286 0.01099 0.01842 18 1PX -0.00731 -0.23837 -0.00761 -0.08590 0.03998 19 1PY -0.27419 0.02791 0.20119 0.05564 0.01569 20 1PZ 0.07682 -0.16301 -0.07584 0.05896 0.05473 21 6 C 1S -0.03864 -0.03061 -0.19099 -0.01712 -0.01862 22 1PX 0.30358 0.01621 0.14037 -0.04002 -0.10137 23 1PY 0.00748 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1D 0 0.00268 -0.00281 0.00172 0.01157 0.01562 44 1D+1 -0.00336 -0.00291 0.00068 -0.01492 -0.01174 45 1D-1 0.01246 0.01549 0.00858 -0.01637 0.06065 46 1D+2 0.00076 0.00394 0.00911 -0.03263 -0.01036 47 1D-2 0.00189 -0.00698 0.00375 0.00079 0.02738 48 16 O 1S 0.01549 -0.02771 0.00335 -0.09500 0.27022 49 1PX -0.02261 -0.07664 -0.04019 0.45808 0.05693 50 1PY 0.06266 -0.00546 0.04557 -0.12536 0.48179 51 1PZ 0.09604 0.13703 0.01607 -0.15934 -0.00969 52 17 O 1S 0.00678 0.05632 -0.05068 0.08549 -0.25813 53 1PX 0.00316 -0.04407 -0.01654 0.29439 0.30354 54 1PY -0.02291 -0.05177 0.05082 0.00571 0.20696 55 1PZ 0.04024 0.00121 0.03798 -0.26849 0.35885 56 18 H 1S 0.07238 -0.22063 0.18056 0.03605 -0.04280 57 19 H 1S 0.18852 0.14151 -0.11895 0.11837 0.02547 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.02188 0.03192 0.05402 -0.04944 0.00716 2 1PX -0.17884 0.23987 0.09807 0.13000 -0.09939 3 1PY -0.04134 0.11242 0.13245 0.02556 0.33995 4 1PZ -0.10210 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0.00827 44 1D+1 -0.01744 0.00049 -0.03379 -0.02086 0.01475 45 1D-1 0.01018 0.00269 0.02953 0.00885 0.02579 46 1D+2 -0.04062 0.00250 -0.05448 -0.01558 0.00858 47 1D-2 -0.00595 0.00168 0.00108 0.00288 0.00701 48 16 O 1S -0.08585 0.05082 0.05643 0.05391 0.03586 49 1PX 0.12499 -0.02922 0.23404 0.11593 -0.12709 50 1PY -0.12775 0.06854 0.09114 0.10267 0.05876 51 1PZ 0.40038 -0.05071 0.28475 0.05793 0.02338 52 17 O 1S 0.20928 -0.04068 0.06777 0.02798 -0.06074 53 1PX -0.03634 0.03006 0.24956 0.14143 -0.10620 54 1PY -0.37231 0.03575 -0.27008 -0.14099 0.12747 55 1PZ 0.02253 0.05631 0.17369 0.10455 0.08072 56 18 H 1S 0.01215 -0.01749 -0.18815 0.29789 -0.17249 57 19 H 1S 0.07316 0.09724 -0.20762 0.17876 0.18934 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S -0.00160 -0.03049 -0.00690 0.01486 0.00819 2 1PX -0.11093 0.28670 -0.07769 -0.02789 -0.05015 3 1PY -0.03917 0.07536 0.01406 0.31424 0.07627 4 1PZ 0.32495 0.08936 0.24461 -0.01799 0.02492 5 2 C 1S 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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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826681 Mulliken charges: 1 1 C -0.058253 2 C -0.243064 3 C 0.191636 4 C -0.142119 5 C -0.079188 6 C -0.209122 7 H 0.173597 8 H 0.142539 9 H 0.161782 10 C -0.529730 11 C -0.101228 12 H 0.143507 13 H 0.153605 14 H 0.151095 15 S 1.191541 16 O -0.645432 17 O -0.621909 18 H 0.147423 19 H 0.173319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084286 2 C -0.081283 3 C 0.191636 4 C -0.142119 5 C 0.064319 6 C -0.055516 10 C -0.182814 11 C 0.197290 15 S 1.191541 16 O -0.645432 17 O -0.621909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4320 Y= 1.3993 Z= 2.4962 Tot= 2.8940 N-N= 3.410710782440D+02 E-N=-6.107221990598D+02 KE=-3.438873432178D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910260 2 O -1.097431 -1.073293 3 O -1.081532 -0.901523 4 O -1.015893 -1.014794 5 O -0.989754 -1.004416 6 O -0.902931 -0.910539 7 O -0.846326 -0.860961 8 O -0.773029 -0.778209 9 O -0.746418 -0.663247 10 O -0.713349 -0.678537 11 O -0.633002 -0.623530 12 O -0.610599 -0.581172 13 O -0.591268 -0.608785 14 O -0.564126 -0.457098 15 O -0.542236 -0.411866 16 O -0.534581 -0.438507 17 O -0.527137 -0.524069 18 O -0.517150 -0.439539 19 O -0.510294 -0.510813 20 O -0.496212 -0.483928 21 O -0.478647 -0.444113 22 O -0.454128 -0.442640 23 O -0.439627 -0.332833 24 O -0.433483 -0.429672 25 O -0.424435 -0.287674 26 O -0.399848 -0.381496 27 O -0.378245 -0.372080 28 O -0.341863 -0.293136 29 O -0.310606 -0.335636 30 V -0.035450 -0.293161 31 V -0.008146 -0.172491 32 V 0.022670 -0.138756 33 V 0.031837 -0.272297 34 V 0.045138 -0.197293 35 V 0.093217 -0.224193 36 V 0.104186 -0.046773 37 V 0.140935 -0.216698 38 V 0.143120 -0.210917 39 V 0.158675 -0.229716 40 V 0.169295 -0.198200 41 V 0.181690 -0.213909 42 V 0.187309 -0.207649 43 V 0.193707 -0.211957 44 V 0.206818 -0.223396 45 V 0.208159 -0.236814 46 V 0.212824 -0.253405 47 V 0.214351 -0.248240 48 V 0.214698 -0.242282 49 V 0.223198 -0.221070 50 V 0.224987 -0.220821 51 V 0.226768 -0.233541 52 V 0.233138 -0.242235 53 V 0.284548 -0.064584 54 V 0.293985 -0.120919 55 V 0.300027 -0.096036 56 V 0.305178 -0.103161 57 V 0.335954 -0.038826 Total kinetic energy from orbitals=-3.438873432178D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.5457118902, -1.104063508,0.2790856084|C,1.4748728405,-1.3860862088,-0.5001252415|C ,0.5094201315,-0.3565290069,-0.8758778478|C,0.7361512165,0.9970695382, -0.3770304465|C,1.8928726873,1.2276655626,0.4828370247|C,2.7625073869, 0.2356243741,0.7857981609|H,-0.8391631184,-1.7133989162,-1.8501478466| H,3.2701662768,-1.8716578872,0.5516864029|H,1.2965607695,-2.3931573324 ,-0.8759429005|C,-0.6415960351,-0.6928594278,-1.5472867912|C,-0.183766 2495,1.9887103482,-0.5846216401|H,2.0320468446,2.239931126,0.863439639 2|H,3.6335109628,0.407117049,1.4145177014|H,-0.9314752875,1.9675135637 ,-1.3699409219|S,-2.0600749677,-0.3489783468,0.2635178725|O,-1.8055413 01,1.0746141403,0.3918453643|O,-1.7896383342,-1.4221590414,1.162574304 3|H,-0.14724004,2.9310944019,-0.051667101|H,-1.2237326733,0.0265895715 ,-2.1111913412||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD= 2.742e-009|RMSF=2.040e-005|Dipole=0.1655466,0.531739,-0.9931051|PG=C01 [X(C8H8O2S1)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 17:22:27 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5457118902,-1.104063508,0.2790856084 C,0,1.4748728405,-1.3860862088,-0.5001252415 C,0,0.5094201315,-0.3565290069,-0.8758778478 C,0,0.7361512165,0.9970695382,-0.3770304465 C,0,1.8928726873,1.2276655626,0.4828370247 C,0,2.7625073869,0.2356243741,0.7857981609 H,0,-0.8391631184,-1.7133989162,-1.8501478466 H,0,3.2701662768,-1.8716578872,0.5516864029 H,0,1.2965607695,-2.3931573324,-0.8759429005 C,0,-0.6415960351,-0.6928594278,-1.5472867912 C,0,-0.1837662495,1.9887103482,-0.5846216401 H,0,2.0320468446,2.239931126,0.8634396392 H,0,3.6335109628,0.407117049,1.4145177014 H,0,-0.9314752875,1.9675135637,-1.3699409219 S,0,-2.0600749677,-0.3489783468,0.2635178725 O,0,-1.805541301,1.0746141403,0.3918453643 O,0,-1.7896383342,-1.4221590414,1.1625743043 H,0,-0.14724004,2.9310944019,-0.051667101 H,0,-1.2237326733,0.0265895715,-2.1111913412 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) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 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) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1022 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8152 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5217 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6625 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0393 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.573 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4499 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5853 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0809 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0306 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5043 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6819 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9648 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3503 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2215 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8907 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3428 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7941 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4684 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9954 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6455 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.215 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3594 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 100.1231 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4669 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3699 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 113.8412 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8457 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2392 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4656 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4495 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0951 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4813 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7954 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.219 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1637 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.0921 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9177 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9893 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1908 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1102 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6524 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.267 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7065 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.3322 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3465 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.0279 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9735 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6427 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9317 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6845 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5569 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.3663 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4754 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.6947 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.3821 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2731 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3423 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0986 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3008 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2583 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9707 calculate D2E/DX2 analytically ! ! D36 D(18,11,16,15) -164.7455 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 102.0837 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,14) 134.3417 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 2.545712 -1.104064 0.279086 2 6 0 1.474873 -1.386086 -0.500125 3 6 0 0.509420 -0.356529 -0.875878 4 6 0 0.736151 0.997070 -0.377030 5 6 0 1.892873 1.227666 0.482837 6 6 0 2.762507 0.235624 0.785798 7 1 0 -0.839163 -1.713399 -1.850148 8 1 0 3.270166 -1.871658 0.551686 9 1 0 1.296561 -2.393157 -0.875943 10 6 0 -0.641596 -0.692859 -1.547287 11 6 0 -0.183766 1.988710 -0.584622 12 1 0 2.032047 2.239931 0.863440 13 1 0 3.633511 0.407117 1.414518 14 1 0 -0.931475 1.967514 -1.369941 15 16 0 -2.060075 -0.348978 0.263518 16 8 0 -1.805541 1.074614 0.391845 17 8 0 -1.789638 -1.422159 1.162574 18 1 0 -0.147240 2.931094 -0.051667 19 1 0 -1.223733 0.026590 -2.111191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354032 0.000000 3 C 2.457485 1.460574 0.000000 4 C 2.849519 2.498058 1.460303 0.000000 5 C 2.429954 2.823586 2.503941 1.459641 0.000000 6 C 1.448627 2.437529 2.861506 2.457252 1.353586 7 H 4.045034 2.698973 2.146852 3.463860 4.642919 8 H 1.090113 2.136625 3.457640 3.938698 3.392268 9 H 2.134533 1.089599 2.183448 3.472263 3.913084 10 C 3.696438 2.461006 1.374317 2.474580 3.772711 11 C 4.214415 3.761313 2.462821 1.368464 2.455827 12 H 3.433311 3.913790 3.476381 2.182388 1.090371 13 H 2.180867 3.397227 3.948292 3.457222 2.138025 14 H 4.923891 4.218261 2.778750 2.169933 3.457904 15 S 4.667298 3.762260 2.810798 3.168758 4.261420 16 O 4.867520 4.196639 3.002389 2.656574 3.702698 17 O 4.435876 3.663728 3.252157 3.821343 4.587429 18 H 4.862498 4.633618 3.452390 2.150975 2.710982 19 H 4.604401 3.445818 2.162544 2.791109 4.229042 6 7 8 9 10 6 C 0.000000 7 H 4.870209 0.000000 8 H 2.180175 4.762399 0.000000 9 H 3.438150 2.443862 2.491025 0.000000 10 C 4.230046 1.082709 4.593162 2.664239 0.000000 11 C 3.692139 3.966953 5.303140 4.634328 2.885680 12 H 2.134677 5.588937 4.305264 5.003189 4.643407 13 H 1.087817 5.929540 2.463597 4.306865 5.315898 14 H 4.614343 3.713252 6.007136 4.921751 2.681989 15 S 4.885881 2.796400 5.550952 4.091948 2.325801 16 O 4.661134 3.705865 5.871020 4.822423 2.870360 17 O 4.859242 3.172494 5.116332 3.824005 3.032033 18 H 4.053830 5.028380 5.925296 5.577782 3.951494 19 H 4.932175 1.800999 5.557822 3.705792 1.083733 11 12 13 14 15 11 C 0.000000 12 H 2.658914 0.000000 13 H 4.590163 2.495512 0.000000 14 H 1.084548 3.720842 5.570202 0.000000 15 S 3.115231 4.879326 5.857764 3.050911 0.000000 16 O 2.102193 4.038248 5.574469 2.159896 1.451851 17 O 4.155183 5.301477 5.728898 4.317402 1.425888 18 H 1.083265 2.462604 4.776425 1.811452 3.810139 19 H 2.694784 4.934310 6.014004 2.098107 2.545538 16 17 18 19 16 O 0.000000 17 O 2.613073 0.000000 18 H 2.528475 4.808604 0.000000 19 H 2.775257 3.624454 3.719761 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 -2.515920 -1.170383 -0.231235 2 6 0 -1.428343 -1.401774 0.541447 3 6 0 -0.489731 -0.335412 0.880798 4 6 0 -0.762318 0.998442 0.352581 5 6 0 -1.935123 1.173960 -0.498461 6 6 0 -2.778252 0.149674 -0.767104 7 1 0 0.909659 -1.627960 1.870750 8 1 0 -3.220274 -1.965371 -0.476643 9 1 0 -1.215866 -2.393758 0.938998 10 6 0 0.678368 -0.621318 1.546041 11 6 0 0.129991 2.021501 0.525288 12 1 0 -2.108692 2.172173 -0.901393 13 1 0 -3.661088 0.280148 -1.389133 14 1 0 0.886910 2.041370 1.301769 15 16 0 2.065236 -0.279715 -0.289512 16 8 0 1.767004 1.132233 -0.448675 17 8 0 1.816615 -1.381850 -1.159362 18 1 0 0.059360 2.949221 -0.029518 19 1 0 1.245233 0.128417 2.085523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575212 0.8108501 0.6890037 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.754398988971 -2.211702528675 -0.436971300946 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 -2.699176969823 -2.648968166025 1.023186529522 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 -0.925458286980 -0.633837732383 1.664467939470 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 -1.440572741703 1.886781619845 0.666281344135 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 -3.656853428109 2.218462187917 -0.941955043360 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 -5.250134742499 0.282842205936 -1.449615898686 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 1.719005691906 -3.076398494708 3.535204423179 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 -6.085435687870 -3.714012758763 -0.900725158279 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 -2.297653619240 -4.523547328701 1.774448319646 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 1.281929530287 -1.174121245342 2.921594988734 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 0.245647508115 3.820083338862 0.992650076691 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 -3.984849667250 4.104811341456 -1.703386456950 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 -6.918454446635 0.529403706089 -2.625081486272 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 1.676016855498 3.857629830968 2.459987505649 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 S15 Shell 15 SPD 6 bf 39 - 47 3.902729747800 -0.528584174933 -0.547097639261 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 O16 Shell 16 SP 6 bf 48 - 51 3.339154281191 2.139610076143 -0.847873025748 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 O17 Shell 17 SP 6 bf 52 - 55 3.432905777930 -2.611318821854 -2.190877146083 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 0.112174589048 5.573219398923 -0.055781755192 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 2.353148564876 0.242672988537 3.941066397690 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 341.0710782439 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\DA\Endo\endo_TS_pm6_freeze.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) = -0.540825792842E-02 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -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=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-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=6.33D-07 Max=5.57D-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 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 1 1 C 1S 0.01746 0.28010 -0.16948 0.37494 -0.15785 2 1PX 0.00949 0.07615 -0.03877 0.01541 -0.08766 3 1PY 0.00541 0.07243 -0.03902 0.06646 0.07894 4 1PZ 0.00376 0.03007 -0.01486 -0.00703 -0.07870 5 2 C 1S 0.03680 0.30290 -0.16244 0.15010 -0.36704 6 1PX 0.01454 -0.00718 0.01902 -0.15418 -0.04009 7 1PY 0.01571 0.10458 -0.04560 -0.00644 -0.01962 8 1PZ 0.00064 -0.03300 0.02466 -0.09603 -0.01964 9 3 C 1S 0.09729 0.38041 -0.12689 -0.27185 -0.31008 10 1PX 0.03426 -0.03682 0.04717 -0.15043 -0.04020 11 1PY 0.00678 0.03575 0.01150 -0.08261 0.18561 12 1PZ -0.00918 -0.04393 0.02572 -0.06008 -0.06056 13 4 C 1S 0.06824 0.38382 -0.10977 -0.27896 0.29194 14 1PX 0.02355 -0.01059 0.04876 -0.16613 -0.03747 15 1PY -0.01772 -0.05937 0.03626 -0.04587 0.19158 16 1PZ 0.00482 -0.00586 0.01389 -0.08311 -0.08856 17 5 C 1S 0.02356 0.30719 -0.15157 0.14480 0.38242 18 1PX 0.01037 0.03225 0.00482 -0.13184 0.03099 19 1PY -0.00768 -0.09032 0.05332 -0.10970 0.01344 20 1PZ 0.00675 0.04648 -0.01385 -0.05440 0.01745 21 6 C 1S 0.01506 0.27686 -0.16414 0.36621 0.17685 22 1PX 0.00851 0.09257 -0.04632 0.03898 0.04935 23 1PY -0.00031 -0.00297 0.00638 -0.04774 0.13494 24 1PZ 0.00494 0.06168 -0.03274 0.03948 -0.00470 25 7 H 1S 0.03502 0.05692 -0.01693 -0.10546 -0.14021 26 8 H 1S 0.00366 0.08041 -0.05203 0.14334 -0.06406 27 9 H 1S 0.01327 0.09186 -0.05036 0.03758 -0.16768 28 10 C 1S 0.09889 0.18259 -0.02671 -0.30854 -0.30697 29 1PX 0.00115 -0.08343 0.03501 0.07192 0.09608 30 1PY 0.01574 0.03650 0.01515 -0.05438 0.02746 31 1PZ -0.04587 -0.04850 0.01272 0.04135 0.04127 32 11 C 1S 0.04411 0.20575 -0.00360 -0.33860 0.31390 33 1PX 0.00053 -0.05322 0.03967 0.04415 -0.08905 34 1PY -0.02951 -0.08542 0.00443 0.08565 -0.03161 35 1PZ -0.00119 -0.01000 0.00106 -0.01452 -0.04011 36 12 H 1S 0.00665 0.09596 -0.04543 0.03478 0.17745 37 13 H 1S 0.00299 0.07870 -0.04978 0.13845 0.07091 38 14 H 1S 0.02622 0.08195 0.01765 -0.15050 0.09579 39 15 S 1S 0.62510 -0.05908 0.05838 0.03925 -0.00588 40 1PX -0.12202 -0.02337 -0.01395 0.03445 0.01737 41 1PY 0.01089 0.16732 0.42109 0.08151 -0.00053 42 1PZ -0.18342 0.09992 0.09848 -0.05420 -0.04743 43 1D 0 -0.02555 -0.00855 -0.03375 -0.01126 -0.00118 44 1D+1 0.01122 -0.00767 -0.00704 0.00484 0.00460 45 1D-1 0.04965 -0.02978 -0.05365 -0.00611 0.00756 46 1D+2 -0.08186 0.00794 -0.02464 -0.01972 -0.00525 47 1D-2 -0.00388 -0.01391 -0.03385 -0.00482 -0.00161 48 16 O 1S 0.39516 0.16932 0.59361 0.15457 0.03068 49 1PX 0.02483 -0.01495 0.04287 0.05882 -0.02203 50 1PY -0.23577 -0.03173 -0.17854 -0.06516 0.01471 51 1PZ 0.00740 0.03346 0.04022 -0.03092 0.00265 52 17 O 1S 0.47502 -0.28211 -0.47884 -0.02386 0.05902 53 1PX 0.02958 -0.02668 -0.03270 0.00837 0.00905 54 1PY 0.22474 -0.07531 -0.09049 0.00981 0.01409 55 1PZ 0.14914 -0.05990 -0.10119 -0.01355 -0.00149 56 18 H 1S 0.01080 0.06887 -0.00172 -0.11765 0.14622 57 19 H 1S 0.04547 0.07304 0.00801 -0.13941 -0.09549 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84633 -0.77303 -0.74642 -0.71335 1 1 C 1S 0.30197 0.27562 0.10352 -0.14671 0.19186 2 1PX 0.08454 -0.16798 -0.14109 0.00148 -0.04895 3 1PY -0.14294 0.05072 0.14544 0.10899 -0.12680 4 1PZ 0.09580 -0.12553 -0.13066 -0.02709 0.00517 5 2 C 1S 0.28023 -0.19862 -0.29887 0.04882 -0.12709 6 1PX -0.16270 -0.12116 -0.01988 0.15541 -0.18489 7 1PY -0.05305 -0.07503 0.18800 0.06591 -0.06192 8 1PZ -0.08804 -0.06444 -0.06078 0.09162 -0.09875 9 3 C 1S -0.13623 -0.18336 0.20351 0.16189 -0.13086 10 1PX -0.14824 0.22230 -0.01389 -0.04679 0.09441 11 1PY 0.01982 -0.00046 0.30602 -0.09983 0.13127 12 1PZ -0.08511 0.12751 -0.08083 0.02863 0.05400 13 4 C 1S 0.10874 -0.20002 0.21736 -0.14596 0.16049 14 1PX 0.13710 0.17435 0.10152 0.08215 -0.11972 15 1PY 0.14114 0.14437 -0.25718 -0.06351 0.03452 16 1PZ 0.04178 0.06556 0.14590 0.06739 -0.08924 17 5 C 1S -0.30087 -0.17135 -0.28633 -0.07357 0.10645 18 1PX 0.13929 -0.14446 0.05278 -0.15102 0.18577 19 1PY 0.06888 -0.04310 -0.17300 -0.07637 0.08881 20 1PZ 0.07016 -0.08821 0.08594 -0.08112 0.10139 21 6 C 1S -0.26354 0.30229 0.10908 0.16774 -0.18833 22 1PX -0.03390 -0.11960 -0.06554 -0.05358 0.07101 23 1PY -0.20569 -0.15388 -0.22696 0.06310 -0.09177 24 1PZ 0.03406 -0.03769 0.02127 -0.05285 0.07416 25 7 H 1S -0.14838 0.15596 -0.17929 -0.06044 0.15030 26 8 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16357 27 9 H 1S 0.11608 -0.07446 -0.25269 0.02444 -0.06671 28 10 C 1S -0.33196 0.31798 -0.16508 -0.09029 0.23978 29 1PX 0.02962 0.09548 -0.07801 -0.16674 0.10617 30 1PY 0.00324 0.02333 0.14305 -0.01667 0.00491 31 1PZ 0.01045 0.05888 -0.08022 -0.02334 0.13809 32 11 C 1S 0.36732 0.27437 -0.15001 0.12057 -0.20913 33 1PX -0.01720 0.09138 -0.02584 0.14440 -0.10424 34 1PY -0.00266 0.05761 -0.17516 0.07418 -0.11821 35 1PZ -0.00293 0.05005 0.04923 0.02345 -0.07173 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04264 0.05750 37 13 H 1S -0.12720 0.19356 0.05818 0.12449 -0.15391 38 14 H 1S 0.15468 0.19280 -0.06940 0.12463 -0.16436 39 15 S 1S -0.04027 0.03296 -0.00675 -0.41636 -0.31010 40 1PX 0.01672 -0.03054 -0.00520 -0.01563 -0.02094 41 1PY 0.00274 -0.03439 0.01495 -0.00277 -0.00062 42 1PZ -0.05380 0.07899 -0.02591 -0.08780 -0.00340 43 1D 0 -0.00179 0.00711 -0.00204 -0.00189 0.00133 44 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 45 1D-1 0.00823 0.00405 0.00034 0.01274 -0.00116 46 1D+2 -0.00409 0.01052 0.00029 -0.00765 -0.00642 47 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00124 48 16 O 1S 0.05736 -0.05196 -0.03177 0.41805 0.29719 49 1PX -0.03529 -0.04912 0.00435 -0.07438 -0.01833 50 1PY 0.03724 0.03400 -0.03262 0.25315 0.15716 51 1PZ 0.00902 0.05790 -0.01114 -0.02175 -0.04154 52 17 O 1S 0.06575 -0.01844 -0.00149 0.40033 0.31359 53 1PX 0.00669 -0.00848 -0.00029 -0.03162 -0.03587 54 1PY 0.00565 -0.00716 0.00765 -0.14183 -0.15205 55 1PZ -0.01139 0.02218 -0.01041 -0.13653 -0.11191 56 18 H 1S 0.16780 0.13578 -0.17392 0.08554 -0.13452 57 19 H 1S -0.13514 0.20960 -0.07437 -0.10496 0.18002 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56413 -0.54224 1 1 C 1S -0.03722 -0.02566 0.18475 0.01440 -0.02113 2 1PX 0.25919 0.12178 -0.10284 -0.04062 -0.13823 3 1PY 0.22765 -0.24828 -0.12719 -0.01221 -0.11629 4 1PZ 0.11134 0.14848 -0.04247 0.07600 -0.02678 5 2 C 1S -0.00626 0.07847 -0.18114 -0.00671 -0.00799 6 1PX -0.11167 -0.19924 -0.05127 -0.07863 0.04865 7 1PY 0.22493 -0.20038 0.18740 0.05299 -0.05416 8 1PZ -0.12770 -0.07262 -0.10224 0.08093 0.08927 9 3 C 1S -0.10233 -0.02700 0.20188 0.05872 0.02354 10 1PX -0.15137 0.08174 0.16014 -0.10864 -0.12601 11 1PY 0.05277 0.27294 -0.03033 0.07559 0.08726 12 1PZ -0.09879 -0.01188 0.05976 0.20843 -0.02670 13 4 C 1S -0.09190 -0.02705 -0.21222 -0.01087 0.06886 14 1PX -0.11658 0.17181 -0.10938 -0.11290 -0.09378 15 1PY -0.15453 -0.16606 -0.14008 0.01970 -0.13599 16 1PZ -0.02320 0.17011 -0.05945 0.21462 0.02854 17 5 C 1S -0.00553 0.08365 0.17286 0.01099 0.01842 18 1PX -0.00731 -0.23837 -0.00761 -0.08590 0.03998 19 1PY -0.27419 0.02791 0.20119 0.05564 0.01569 20 1PZ 0.07682 -0.16301 -0.07584 0.05896 0.05473 21 6 C 1S -0.03864 -0.03061 -0.19099 -0.01712 -0.01862 22 1PX 0.30358 0.01621 0.14037 -0.04002 -0.10137 23 1PY 0.00748 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1D 0 0.00268 -0.00281 0.00172 0.01157 0.01562 44 1D+1 -0.00336 -0.00291 0.00068 -0.01492 -0.01174 45 1D-1 0.01246 0.01549 0.00858 -0.01637 0.06065 46 1D+2 0.00076 0.00394 0.00911 -0.03263 -0.01036 47 1D-2 0.00189 -0.00698 0.00375 0.00079 0.02738 48 16 O 1S 0.01549 -0.02771 0.00335 -0.09500 0.27022 49 1PX -0.02261 -0.07664 -0.04019 0.45808 0.05693 50 1PY 0.06266 -0.00546 0.04557 -0.12536 0.48179 51 1PZ 0.09604 0.13703 0.01607 -0.15934 -0.00969 52 17 O 1S 0.00678 0.05632 -0.05068 0.08549 -0.25813 53 1PX 0.00316 -0.04407 -0.01654 0.29439 0.30354 54 1PY -0.02291 -0.05177 0.05082 0.00571 0.20696 55 1PZ 0.04024 0.00121 0.03798 -0.26849 0.35885 56 18 H 1S 0.07238 -0.22063 0.18056 0.03605 -0.04280 57 19 H 1S 0.18852 0.14151 -0.11895 0.11837 0.02547 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 1 1 C 1S -0.02188 0.03192 0.05402 -0.04944 0.00716 2 1PX -0.17884 0.23987 0.09807 0.13000 -0.09939 3 1PY -0.04134 0.11242 0.13245 0.02556 0.33995 4 1PZ -0.10210 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0.00827 44 1D+1 -0.01744 0.00049 -0.03379 -0.02086 0.01475 45 1D-1 0.01018 0.00269 0.02953 0.00885 0.02579 46 1D+2 -0.04062 0.00250 -0.05448 -0.01558 0.00858 47 1D-2 -0.00595 0.00168 0.00108 0.00288 0.00701 48 16 O 1S -0.08585 0.05082 0.05643 0.05391 0.03586 49 1PX 0.12499 -0.02922 0.23404 0.11593 -0.12709 50 1PY -0.12775 0.06854 0.09114 0.10267 0.05876 51 1PZ 0.40038 -0.05071 0.28475 0.05793 0.02338 52 17 O 1S 0.20928 -0.04068 0.06777 0.02798 -0.06074 53 1PX -0.03634 0.03006 0.24956 0.14143 -0.10620 54 1PY -0.37231 0.03575 -0.27008 -0.14099 0.12747 55 1PZ 0.02253 0.05631 0.17369 0.10455 0.08072 56 18 H 1S 0.01215 -0.01749 -0.18815 0.29789 -0.17249 57 19 H 1S 0.07316 0.09724 -0.20762 0.17876 0.18934 21 22 23 24 25 O O O O O Eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 1 1 C 1S -0.00160 -0.03049 -0.00690 0.01486 0.00819 2 1PX -0.11093 0.28670 -0.07769 -0.02789 -0.05015 3 1PY -0.03917 0.07536 0.01406 0.31424 0.07627 4 1PZ 0.32495 0.08936 0.24461 -0.01799 0.02492 5 2 C 1S 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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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826681 Mulliken charges: 1 1 C -0.058253 2 C -0.243064 3 C 0.191636 4 C -0.142119 5 C -0.079188 6 C -0.209122 7 H 0.173597 8 H 0.142539 9 H 0.161782 10 C -0.529730 11 C -0.101228 12 H 0.143507 13 H 0.153605 14 H 0.151095 15 S 1.191541 16 O -0.645432 17 O -0.621909 18 H 0.147423 19 H 0.173319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084286 2 C -0.081283 3 C 0.191636 4 C -0.142119 5 C 0.064319 6 C -0.055516 10 C -0.182814 11 C 0.197290 15 S 1.191541 16 O -0.645432 17 O -0.621909 APT charges: 1 1 C 0.092334 2 C -0.377384 3 C 0.421997 4 C -0.389741 5 C 0.002493 6 C -0.389055 7 H 0.226136 8 H 0.172851 9 H 0.181022 10 C -0.820378 11 C 0.036015 12 H 0.161245 13 H 0.194636 14 H 0.133596 15 S 1.084137 16 O -0.519019 17 O -0.584923 18 H 0.187630 19 H 0.186397 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265186 2 C -0.196362 3 C 0.421997 4 C -0.389741 5 C 0.163738 6 C -0.194418 10 C -0.407845 11 C 0.357240 15 S 1.084137 16 O -0.519019 17 O -0.584923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4320 Y= 1.3993 Z= 2.4962 Tot= 2.8940 N-N= 3.410710782439D+02 E-N=-6.107221990629D+02 KE=-3.438873432139D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910260 2 O -1.097431 -1.073293 3 O -1.081532 -0.901523 4 O -1.015893 -1.014794 5 O -0.989754 -1.004416 6 O -0.902931 -0.910539 7 O -0.846326 -0.860961 8 O -0.773029 -0.778209 9 O -0.746418 -0.663247 10 O -0.713349 -0.678537 11 O -0.633002 -0.623530 12 O -0.610599 -0.581172 13 O -0.591268 -0.608785 14 O -0.564126 -0.457098 15 O -0.542236 -0.411866 16 O -0.534581 -0.438507 17 O -0.527137 -0.524069 18 O -0.517150 -0.439539 19 O -0.510294 -0.510813 20 O -0.496212 -0.483928 21 O -0.478647 -0.444113 22 O -0.454128 -0.442640 23 O -0.439627 -0.332833 24 O -0.433483 -0.429672 25 O -0.424435 -0.287674 26 O -0.399848 -0.381496 27 O -0.378245 -0.372080 28 O -0.341863 -0.293136 29 O -0.310606 -0.335636 30 V -0.035450 -0.293161 31 V -0.008146 -0.172491 32 V 0.022670 -0.138756 33 V 0.031837 -0.272297 34 V 0.045138 -0.197293 35 V 0.093217 -0.224193 36 V 0.104186 -0.046773 37 V 0.140935 -0.216698 38 V 0.143120 -0.210917 39 V 0.158675 -0.229716 40 V 0.169295 -0.198200 41 V 0.181690 -0.213909 42 V 0.187309 -0.207649 43 V 0.193707 -0.211957 44 V 0.206818 -0.223396 45 V 0.208159 -0.236814 46 V 0.212824 -0.253405 47 V 0.214351 -0.248240 48 V 0.214698 -0.242282 49 V 0.223198 -0.221070 50 V 0.224987 -0.220821 51 V 0.226768 -0.233541 52 V 0.233138 -0.242235 53 V 0.284548 -0.064584 54 V 0.293985 -0.120919 55 V 0.300027 -0.096036 56 V 0.305178 -0.103161 57 V 0.335954 -0.038826 Total kinetic energy from orbitals=-3.438873432139D+01 Exact polarizability: 132.278 0.511 127.138 18.876 -2.741 60.019 Approx polarizability: 99.501 5.265 124.257 19.008 1.588 50.936 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 --- -334.4688 -1.2615 -0.5147 -0.0133 0.7641 1.1072 Low frequencies --- 1.7570 63.4896 84.1744 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2465246 16.0719374 44.7017303 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 -- -334.4688 63.4896 84.1744 Red. masses -- 7.0729 7.4442 5.2903 Frc consts -- 0.4662 0.0177 0.0221 IR Inten -- 32.7657 1.6148 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 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 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 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.2531 176.8535 224.0802 Red. masses -- 6.5544 8.9198 4.8698 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6438 1.3529 19.3015 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 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 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 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7560 295.1790 304.8141 Red. masses -- 3.9100 14.1787 9.0851 Frc consts -- 0.1358 0.7279 0.4973 IR Inten -- 0.1958 60.4709 70.7749 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 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 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 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.8117 420.3221 434.7731 Red. masses -- 2.7529 2.6375 2.5785 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3608 2.7189 9.3386 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 -0.01 -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 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 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 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.35 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.0998 490.1404 558.0362 Red. masses -- 2.8209 4.8944 6.7865 Frc consts -- 0.3337 0.6928 1.2451 IR Inten -- 6.1229 0.6738 1.6903 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 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 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 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 703.0372 711.1398 747.8721 Red. masses -- 1.1952 2.2527 1.1282 Frc consts -- 0.3480 0.6712 0.3718 IR Inten -- 23.6567 0.2072 5.8748 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 0.04 -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 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 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 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.6007 821.9355 853.9538 Red. masses -- 1.2640 5.8108 2.9221 Frc consts -- 0.4917 2.3129 1.2555 IR Inten -- 41.4302 3.1875 32.9603 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 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.15 -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 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.13 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 893.9945 898.2169 948.7144 Red. masses -- 2.9254 1.9520 1.5131 Frc consts -- 1.3775 0.9279 0.8024 IR Inten -- 60.6022 42.4949 4.0205 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 0.03 0.02 0.31 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.41 -0.35 0.06 0.46 -0.10 -0.03 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 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.26 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 959.0003 962.0353 985.2740 Red. masses -- 1.5532 1.5213 1.6856 Frc consts -- 0.8416 0.8295 0.9641 IR Inten -- 3.9256 2.9261 2.9962 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 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 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 0.21 -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 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4631 1054.8123 1106.1963 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2118 6.1873 5.2051 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 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 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 0.01 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 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 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 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2149 1185.6876 1194.5054 Red. masses -- 1.3589 13.4789 1.0618 Frc consts -- 1.0908 11.1647 0.8926 IR Inten -- 6.2801 185.5083 2.8483 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 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 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 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.17 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7792 1307.3380 1322.7294 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1702 1.2248 IR Inten -- 1.4712 20.4082 25.6728 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 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 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 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2699 1382.5668 1446.7178 Red. masses -- 1.8931 1.9373 6.5323 Frc consts -- 2.0608 2.1818 8.0554 IR Inten -- 5.7089 11.0171 22.7457 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 -0.17 -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 -0.14 -0.11 -0.10 -0.24 -0.15 -0.15 0.23 0.12 0.10 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 0.43 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 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 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 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.0622 1650.0370 1661.7468 Red. masses -- 8.4097 9.6649 9.8382 Frc consts -- 12.2921 15.5037 16.0064 IR Inten -- 116.2715 76.2896 9.7941 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 0.18 0.04 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 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.11 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 -0.20 -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 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 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 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5251 2708.0618 2717.0606 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7624 IR Inten -- 37.2330 39.7724 50.7891 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 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 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 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2762 2747.3635 2756.1498 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7964 53.2545 80.7320 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 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 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 0.00 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 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.8162 2765.5262 2775.8881 Red. masses -- 1.0582 1.0732 1.0533 Frc consts -- 4.7554 4.8362 4.7822 IR Inten -- 212.2308 203.1846 125.1642 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 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 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 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.04 -0.61 0.36 0.02 -0.25 0.15 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 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 -- 1088.819362225.739612619.34907 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03333 Z -0.02944 0.03292 0.99902 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 0.03307 Rotational constants (GHZ): 1.65752 0.81085 0.68900 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.3 (Joules/Mol) 82.82989 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.11 165.82 254.45 322.40 (Kelvin) 349.27 424.70 438.56 501.86 604.75 625.54 644.71 705.20 802.89 1011.51 1023.17 1076.02 1169.15 1182.58 1228.65 1286.26 1292.33 1364.99 1379.79 1384.15 1417.59 1492.68 1517.64 1591.57 1679.36 1705.94 1718.62 1831.24 1880.97 1903.11 1955.68 1989.20 2081.50 2266.16 2374.03 2390.88 2497.03 3896.29 3909.24 3948.40 3952.84 3965.48 3973.63 3978.97 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.178 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 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 0.719160D-44 -44.143174 -101.643415 Total V=0 0.372807D+17 16.571485 38.157253 Vib (Bot) 0.931437D-58 -58.030847 -133.620963 Vib (Bot) 1 0.325119D+01 0.512042 1.179020 Vib (Bot) 2 0.244501D+01 0.388280 0.894049 Vib (Bot) 3 0.177503D+01 0.249206 0.573819 Vib (Bot) 4 0.113691D+01 0.055727 0.128317 Vib (Bot) 5 0.881215D+00 -0.054918 -0.126454 Vib (Bot) 6 0.806709D+00 -0.093283 -0.214792 Vib (Bot) 7 0.646013D+00 -0.189758 -0.436935 Vib (Bot) 8 0.622210D+00 -0.206063 -0.474478 Vib (Bot) 9 0.529345D+00 -0.276261 -0.636115 Vib (Bot) 10 0.417647D+00 -0.379191 -0.873119 Vib (Bot) 11 0.399261D+00 -0.398743 -0.918139 Vib (Bot) 12 0.383288D+00 -0.416474 -0.958967 Vib (Bot) 13 0.338241D+00 -0.470773 -1.083996 Vib (Bot) 14 0.279049D+00 -0.554319 -1.276367 Vib (V=0) 0.482850D+03 2.683812 6.179706 Vib (V=0) 1 0.378941D+01 0.578572 1.332210 Vib (V=0) 2 0.299561D+01 0.476485 1.097148 Vib (V=0) 3 0.234411D+01 0.369978 0.851906 Vib (V=0) 4 0.174200D+01 0.241049 0.555036 Vib (V=0) 5 0.151318D+01 0.179891 0.414215 Vib (V=0) 6 0.144909D+01 0.161097 0.370939 Vib (V=0) 7 0.131690D+01 0.119554 0.275284 Vib (V=0) 8 0.129821D+01 0.113346 0.260989 Vib (V=0) 9 0.122815D+01 0.089252 0.205511 Vib (V=0) 10 0.115148D+01 0.061257 0.141050 Vib (V=0) 11 0.113985D+01 0.056848 0.130898 Vib (V=0) 12 0.113001D+01 0.053082 0.122225 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901900D+06 5.955158 13.712258 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005535 0.000008943 0.000007097 2 6 -0.000009947 0.000001700 -0.000005028 3 6 0.000019242 0.000007790 0.000026738 4 6 0.000050835 -0.000039075 -0.000008015 5 6 -0.000013001 0.000004800 -0.000014057 6 6 0.000004467 -0.000014011 -0.000000710 7 1 -0.000001215 0.000002484 0.000006947 8 1 -0.000000004 0.000000197 -0.000000143 9 1 0.000000757 0.000000546 -0.000001500 10 6 -0.000028978 0.000013625 0.000006647 11 6 -0.000086579 0.000007186 0.000029261 12 1 0.000000201 -0.000000129 -0.000000444 13 1 -0.000000572 -0.000000220 0.000000092 14 1 0.000007320 -0.000001457 -0.000011204 15 16 0.000008183 -0.000055979 -0.000021003 16 8 0.000018437 0.000055146 -0.000014022 17 8 0.000000469 0.000001217 -0.000002339 18 1 0.000020698 0.000010568 0.000001580 19 1 0.000004152 -0.000003332 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086579 RMS 0.000020403 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 0.000060667 RMS 0.000017679 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 --- -0.03934 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09755 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13958 0.14789 0.14970 0.16478 Eigenvalues --- 0.19693 0.24027 0.26148 0.26251 0.26428 Eigenvalues --- 0.26929 0.27281 0.27437 0.28033 0.28420 Eigenvalues --- 0.31175 0.40349 0.41842 0.44148 0.46897 Eigenvalues --- 0.49349 0.60788 0.64170 0.67697 0.70871 Eigenvalues --- 0.89975 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70865 0.30532 -0.29615 -0.25691 0.23910 R18 R19 A27 R7 D17 1 -0.17515 0.14879 -0.13250 0.12621 -0.11694 Angle between quadratic step and forces= 91.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044971 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75957 -0.00004 0.00000 0.00006 0.00006 2.75963 R7 2.59708 0.00001 0.00000 -0.00007 -0.00007 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58602 0.00004 0.00000 -0.00004 -0.00004 2.58598 R10 2.55791 0.00001 0.00000 -0.00001 -0.00001 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 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R14 2.04796 0.00000 0.00000 -0.00002 -0.00002 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97257 -0.00003 0.00000 0.00156 0.00156 3.97413 R17 2.04707 0.00001 0.00000 0.00003 0.00003 2.04710 R18 4.08161 -0.00001 0.00000 -0.00008 -0.00008 4.08153 R19 2.74360 0.00005 0.00000 -0.00005 -0.00005 2.74355 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10225 0.00002 0.00000 0.00000 0.00000 2.10224 A9 2.12206 -0.00003 0.00000 0.00001 0.00001 2.12208 A10 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06087 A11 2.11238 -0.00004 0.00000 0.00006 0.00006 2.11244 A12 2.10320 0.00003 0.00000 -0.00002 -0.00002 2.10318 A13 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A20 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A21 1.96294 0.00000 0.00000 0.00006 0.00006 1.96300 A22 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A23 1.70424 -0.00006 0.00000 0.00004 0.00004 1.70428 A24 2.13305 -0.00001 0.00000 -0.00013 -0.00013 2.13293 A25 1.97849 0.00000 0.00000 0.00010 0.00010 1.97860 A26 1.74748 0.00006 0.00000 0.00071 0.00071 1.74819 A27 2.27708 0.00000 0.00000 0.00007 0.00007 2.27715 A28 2.11830 -0.00004 0.00000 -0.00013 -0.00013 2.11817 A29 1.98690 -0.00003 0.00000 0.00007 0.00007 1.98698 D1 0.01476 0.00000 0.00000 -0.00004 -0.00004 0.01472 D2 -3.12831 0.00000 0.00000 -0.00009 -0.00009 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00784 0.00000 0.00000 -0.00005 -0.00005 0.00780 D5 -0.00166 0.00000 0.00000 0.00011 0.00011 -0.00155 D6 3.13254 0.00000 0.00000 0.00013 0.00013 3.13267 D7 -3.13802 0.00000 0.00000 0.00008 0.00008 -3.13795 D8 -0.00382 0.00000 0.00000 0.00009 0.00009 -0.00373 D9 -0.00286 0.00000 0.00000 -0.00020 -0.00020 -0.00306 D10 -3.02103 0.00001 0.00000 -0.00042 -0.00042 -3.02145 D11 3.14016 0.00000 0.00000 -0.00016 -0.00016 3.14000 D12 0.12199 0.00001 0.00000 -0.00038 -0.00038 0.12161 D13 -0.02078 -0.00001 0.00000 0.00037 0.00037 -0.02041 D14 -3.03880 0.00000 0.00000 0.00035 0.00035 -3.03844 D15 2.99590 -0.00001 0.00000 0.00059 0.00059 2.99649 D16 -0.02211 -0.00001 0.00000 0.00057 0.00057 -0.02154 D17 -0.04724 0.00000 0.00000 0.00008 0.00008 -0.04716 D18 -2.79832 0.00000 0.00000 -0.00030 -0.00030 -2.79862 D19 -3.06037 0.00001 0.00000 -0.00015 -0.00015 -3.06052 D20 0.47173 0.00001 0.00000 -0.00053 -0.00053 0.47120 D21 0.03444 0.00001 0.00000 -0.00031 -0.00031 0.03413 D22 -3.11790 0.00001 0.00000 -0.00027 -0.00027 -3.11818 D23 3.05313 -0.00001 0.00000 -0.00029 -0.00029 3.05284 D24 -0.09921 -0.00001 0.00000 -0.00025 -0.00025 -0.09946 D25 -0.37624 -0.00002 0.00000 0.00034 0.00034 -0.37590 D26 1.03614 -0.00005 0.00000 -0.00052 -0.00052 1.03562 D27 2.90554 -0.00002 0.00000 0.00034 0.00034 2.90588 D28 2.89192 -0.00001 0.00000 0.00032 0.00032 2.89224 D29 -1.97889 -0.00004 0.00000 -0.00054 -0.00054 -1.97943 D30 -0.10949 -0.00001 0.00000 0.00032 0.00032 -0.10917 D31 -0.02343 0.00000 0.00000 0.00007 0.00007 -0.02336 D32 3.12586 0.00000 0.00000 0.00006 0.00006 3.12592 D33 3.12939 0.00000 0.00000 0.00003 0.00003 3.12942 D34 -0.00451 0.00000 0.00000 0.00001 0.00001 -0.00449 D35 -0.69762 0.00000 0.00000 0.00034 0.00034 -0.69728 D36 -2.87535 0.00001 0.00000 0.00026 0.00026 -2.87509 D37 1.78170 0.00000 0.00000 -0.00015 -0.00015 1.78155 D38 2.34471 0.00000 0.00000 -0.00019 -0.00019 2.34452 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001348 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy= 6.456299D-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) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -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) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1022 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8152 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6625 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.573 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5853 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0809 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0306 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5043 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6819 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3503 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2215 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8907 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3428 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7941 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4684 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9954 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6455 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.215 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3594 -DE/DX = 0.0 ! ! A26 A(16,11,18) 100.1231 -DE/DX = 0.0001 ! ! A27 A(16,15,17) 130.4669 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3699 -DE/DX = 0.0 ! ! A29 A(14,16,15) 113.8412 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8457 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2392 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4495 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0951 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4813 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7954 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.219 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1637 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0921 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9177 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9893 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1908 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1102 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6524 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.267 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7065 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.3322 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3465 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0279 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9735 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6427 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9317 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6845 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5569 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3663 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.4754 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6947 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.3821 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2731 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3423 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0986 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3008 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2583 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9707 -DE/DX = 0.0 ! ! D36 D(18,11,16,15) -164.7455 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 102.0837 -DE/DX = 0.0 ! ! D38 D(17,15,16,14) 134.3417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.5457118902,-1.104063508,0.2790856084|C,1.4 748728405,-1.3860862088,-0.5001252415|C,0.5094201315,-0.3565290069,-0. 8758778478|C,0.7361512165,0.9970695382,-0.3770304465|C,1.8928726873,1. 2276655626,0.4828370247|C,2.7625073869,0.2356243741,0.7857981609|H,-0. 8391631184,-1.7133989162,-1.8501478466|H,3.2701662768,-1.8716578872,0. 5516864029|H,1.2965607695,-2.3931573324,-0.8759429005|C,-0.6415960351, -0.6928594278,-1.5472867912|C,-0.1837662495,1.9887103482,-0.5846216401 |H,2.0320468446,2.239931126,0.8634396392|H,3.6335109628,0.407117049,1. 4145177014|H,-0.9314752875,1.9675135637,-1.3699409219|S,-2.0600749677, 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 17:22:31 2017.