Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9512. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Di els_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.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 2.59328 -1.04835 0.27905 C 1.5333 -1.37997 -0.50248 C 0.52924 -0.39463 -0.87776 C 0.69686 0.95458 -0.38535 C 1.82538 1.24482 0.47588 C 2.74669 0.29407 0.78288 H -0.78451 -1.81371 -1.8183 H 3.34994 -1.78462 0.55021 H 1.40238 -2.39386 -0.87744 C -0.61243 -0.78103 -1.5548 C -0.29175 1.91041 -0.59784 H 1.91663 2.26138 0.85893 H 3.60609 0.51236 1.41181 H -0.92536 1.90819 -1.48162 O -1.76121 1.13809 0.3264 O -1.75997 -1.31408 1.27214 S -2.06424 -0.30244 0.31592 H -1.20677 -0.09722 -2.14167 H -0.28461 2.85501 -0.06237 Add virtual bond connecting atoms O15 and C11 Dist= 3.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3581 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.442 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.456 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.446 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3824 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.449 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3915 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.359 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0871 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0796 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.9 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0858 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4721 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4249 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7581 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.3337 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9073 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4209 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2905 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.2881 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6289 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4363 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5546 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6587 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.4367 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4329 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4744 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.4402 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.0799 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0139 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.2399 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.7447 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.2349 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.9494 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6744 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.4577 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 101.302 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 121.1713 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 86.7829 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.9789 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 96.8239 calculate D2E/DX2 analytically ! ! A28 A(11,15,17) 123.6078 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.2419 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0233 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2348 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.3264 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4154 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0674 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4848 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7294 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1771 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1665 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1985 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9183 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.0497 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.564 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.719 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.3854 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.7695 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0242 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.4632 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -172.7298 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.7829 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.5622 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.2772 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7175 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.1219 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -31.8326 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.5666 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.7858 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 156.1523 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -110.4486 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.2294 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.7496 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.7142 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.1202 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.416 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -39.1498 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,17) 83.3244 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,17) -162.896 calculate D2E/DX2 analytically ! ! D38 D(11,15,17,16) 98.3492 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 2.593284 -1.048351 0.279052 2 6 0 1.533301 -1.379974 -0.502479 3 6 0 0.529238 -0.394625 -0.877755 4 6 0 0.696860 0.954575 -0.385345 5 6 0 1.825384 1.244823 0.475876 6 6 0 2.746691 0.294070 0.782876 7 1 0 -0.784513 -1.813712 -1.818300 8 1 0 3.349939 -1.784623 0.550214 9 1 0 1.402376 -2.393864 -0.877443 10 6 0 -0.612429 -0.781030 -1.554801 11 6 0 -0.291754 1.910412 -0.597838 12 1 0 1.916627 2.261382 0.858931 13 1 0 3.606092 0.512360 1.411811 14 1 0 -0.925355 1.908185 -1.481621 15 8 0 -1.761214 1.138091 0.326396 16 8 0 -1.759972 -1.314080 1.272140 17 16 0 -2.064235 -0.302438 0.315915 18 1 0 -1.206772 -0.097219 -2.141674 19 1 0 -0.284609 2.855009 -0.062368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358061 0.000000 3 C 2.454760 1.455983 0.000000 4 C 2.837175 2.482634 1.445996 0.000000 5 C 2.426326 2.816390 2.490000 1.448969 0.000000 6 C 1.442036 2.434518 2.854662 2.450064 1.359039 7 H 4.048972 2.700329 2.150436 3.451266 4.629195 8 H 1.090024 2.138242 3.453628 3.926488 3.392247 9 H 2.136855 1.088904 2.181588 3.457160 3.905183 10 C 3.702847 2.463792 1.382427 2.468641 3.764394 11 C 4.224531 3.763849 2.462839 1.391451 2.465389 12 H 3.427602 3.906386 3.463423 2.178026 1.090160 13 H 2.178243 3.397337 3.941036 3.448036 2.140887 14 H 4.921574 4.220865 2.789880 2.177791 3.440699 15 O 4.872825 4.228654 3.007552 2.565615 3.591298 16 O 4.472994 3.741559 3.272297 3.732302 4.476248 17 S 4.717015 3.843581 2.856475 3.113759 4.189122 18 H 4.604888 3.440991 2.167873 2.795492 4.224525 19 H 4.861590 4.629641 3.447800 2.163156 2.708224 6 7 8 9 10 6 C 0.000000 7 H 4.866032 0.000000 8 H 2.176925 4.764913 0.000000 9 H 3.433487 2.450362 2.490458 0.000000 10 C 4.231343 1.079572 4.597678 2.668237 0.000000 11 C 3.708245 3.949866 5.313496 4.634118 2.874451 12 H 2.136611 5.574057 4.303469 4.995074 4.634490 13 H 1.087097 5.926351 2.466596 4.306180 5.316913 14 H 4.606217 3.739747 6.003609 4.928589 2.708349 15 O 4.608899 3.777143 5.892049 4.892058 2.922607 16 O 4.809941 3.279020 5.182063 3.973297 3.097191 17 S 4.870204 2.911445 5.618278 4.220848 2.415858 18 H 4.933150 1.797004 5.554926 3.698718 1.079473 19 H 4.057293 5.012999 5.925486 5.573234 3.944059 11 12 13 14 15 11 C 0.000000 12 H 2.668764 0.000000 13 H 4.602873 2.493802 0.000000 14 H 1.087441 3.698620 5.554664 0.000000 15 O 1.900000 3.882253 5.511591 2.135563 0.000000 16 O 4.006224 5.145100 5.670100 4.320044 2.628227 17 S 2.978815 4.766057 5.832452 3.068393 1.472092 18 H 2.692818 4.931759 6.013527 2.129909 2.815096 19 H 1.085837 2.458989 4.774805 1.822446 2.297674 16 17 18 19 16 O 0.000000 17 S 1.424908 0.000000 18 H 3.666184 2.610958 0.000000 19 H 4.619406 3.644124 3.726868 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 -2.593284 -1.048351 -0.279052 2 6 0 -1.533301 -1.379974 0.502479 3 6 0 -0.529238 -0.394625 0.877755 4 6 0 -0.696860 0.954575 0.385345 5 6 0 -1.825384 1.244823 -0.475876 6 6 0 -2.746691 0.294070 -0.782876 7 1 0 0.784513 -1.813712 1.818300 8 1 0 -3.349939 -1.784623 -0.550214 9 1 0 -1.402376 -2.393864 0.877443 10 6 0 0.612429 -0.781030 1.554801 11 6 0 0.291754 1.910412 0.597838 12 1 0 -1.916627 2.261382 -0.858931 13 1 0 -3.606092 0.512360 -1.411811 14 1 0 0.925355 1.908185 1.481621 15 8 0 1.761214 1.138091 -0.326396 16 8 0 1.759972 -1.314080 -1.272140 17 16 0 2.064235 -0.302438 -0.315915 18 1 0 1.206772 -0.097219 2.141674 19 1 0 0.284609 2.855009 0.062368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6673528 0.8081718 0.6986389 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.900596617878 -1.981096747965 -0.527331985679 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 -2.897518977174 -2.607773188964 0.949547568681 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 -1.000115080707 -0.745733236277 1.658716432926 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 -1.316875019773 1.803885229262 0.728196387832 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 -3.449476371217 2.352374238039 -0.899275442058 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 -5.190494098633 0.555711266913 -1.479421364854 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 1.482514795056 -3.427418766764 3.436088898581 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 -6.330467200223 -3.372449336017 -1.039753903325 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 -2.650106383920 -4.523747592099 1.658126838373 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 1.157322960204 -1.475932638231 2.938147952292 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 0.551334503469 3.610155581278 1.129749962987 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 -3.621900852591 4.273392328023 -1.623144485891 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 -6.814526669871 0.968219415524 -2.667936270240 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 1.748666871430 3.605947285731 2.799857793887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.328211618519 2.150680693462 -0.616799179714 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 O16 Shell 16 SP 6 bf 43 - 46 3.325865060699 -2.483250927786 -2.403996331534 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 S17 Shell 17 SPD 6 bf 47 - 55 3.900838604205 -0.571524543451 -0.596992960116 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 H18 Shell 18 S 6 bf 56 - 56 2.280468324781 -0.183717004743 4.047177197077 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 0.537832224565 5.395185215819 0.117858310611 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 341.6765254873 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=1902523. 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) = -0.554039166815E-02 A.U. after 22 cycles NFock= 21 Conv=0.78D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.35D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.78D-04 Max=5.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.44D-05 Max=7.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.04D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.53D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.79D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.54D-07 Max=1.54D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=3.87D-08 Max=3.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=7.41D-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 -- -1.16807 -1.09734 -1.08205 -1.01076 -0.98418 Alpha occ. eigenvalues -- -0.89872 -0.84443 -0.77227 -0.75604 -0.71305 Alpha occ. eigenvalues -- -0.62999 -0.60775 -0.58697 -0.57452 -0.54921 Alpha occ. eigenvalues -- -0.53653 -0.52247 -0.51577 -0.50959 -0.49384 Alpha occ. eigenvalues -- -0.47727 -0.45586 -0.44646 -0.43142 -0.42867 Alpha occ. eigenvalues -- -0.39422 -0.37066 -0.34494 -0.30280 Alpha virt. eigenvalues -- -0.02846 -0.01789 0.01675 0.03285 0.04691 Alpha virt. eigenvalues -- 0.09355 0.10207 0.14700 0.14827 0.16743 Alpha virt. eigenvalues -- 0.17542 0.18291 0.18829 0.19608 0.20569 Alpha virt. eigenvalues -- 0.20812 0.21148 0.21692 0.21924 0.22707 Alpha virt. eigenvalues -- 0.23048 0.23186 0.24024 0.26947 0.27968 Alpha virt. eigenvalues -- 0.28510 0.29207 0.32141 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16807 -1.09734 -1.08205 -1.01076 -0.98418 1 1 C 1S 0.01459 0.23160 -0.23394 0.37705 -0.12856 2 1PX 0.00829 0.06875 -0.05918 0.02255 -0.08020 3 1PY 0.00417 0.05666 -0.05190 0.06161 0.09137 4 1PZ 0.00327 0.02739 -0.02295 -0.00308 -0.07883 5 2 C 1S 0.03039 0.25478 -0.22918 0.16376 -0.35959 6 1PX 0.01312 0.00548 0.01609 -0.14659 -0.05500 7 1PY 0.01292 0.09297 -0.07208 0.00739 -0.01899 8 1PZ 0.00073 -0.02421 0.03106 -0.09429 -0.02874 9 3 C 1S 0.08374 0.34200 -0.20780 -0.24930 -0.33839 10 1PX 0.02977 -0.02265 0.05908 -0.14716 -0.03259 11 1PY 0.00734 0.04454 -0.00189 -0.08383 0.17891 12 1PZ -0.00926 -0.03956 0.03763 -0.05694 -0.05731 13 4 C 1S 0.06385 0.35632 -0.18969 -0.29577 0.25323 14 1PX 0.02311 0.00111 0.06314 -0.16895 -0.03577 15 1PY -0.01734 -0.05015 0.04942 -0.04279 0.19926 16 1PZ 0.00285 -0.00559 0.01841 -0.08246 -0.09472 17 5 C 1S 0.02140 0.26667 -0.22229 0.11993 0.39012 18 1PX 0.00963 0.02889 0.00495 -0.14104 0.01890 19 1PY -0.00766 -0.07872 0.07520 -0.09673 0.00673 20 1PZ 0.00603 0.04214 -0.02280 -0.06067 0.01133 21 6 C 1S 0.01289 0.23017 -0.22856 0.35333 0.20261 22 1PX 0.00751 0.07886 -0.06632 0.03050 0.05965 23 1PY -0.00088 -0.00926 0.01417 -0.05894 0.12607 24 1PZ 0.00434 0.05374 -0.04796 0.03798 0.00070 25 7 H 1S 0.02808 0.05064 -0.02583 -0.09206 -0.14530 26 8 H 1S 0.00297 0.06548 -0.07058 0.14466 -0.05239 27 9 H 1S 0.01058 0.07645 -0.06985 0.04526 -0.16554 28 10 C 1S 0.08106 0.16693 -0.06015 -0.27636 -0.32405 29 1PX 0.00246 -0.06778 0.05152 0.06079 0.10262 30 1PY 0.01664 0.04460 0.00167 -0.06092 0.01293 31 1PZ -0.03928 -0.04515 0.02238 0.03665 0.04718 32 11 C 1S 0.04358 0.21485 -0.02973 -0.37112 0.29142 33 1PX 0.00248 -0.04040 0.06301 0.05826 -0.07930 34 1PY -0.03213 -0.08122 0.00953 0.07627 -0.00873 35 1PZ -0.00540 -0.01579 -0.00275 -0.01339 -0.04186 36 12 H 1S 0.00613 0.08416 -0.06722 0.02421 0.18110 37 13 H 1S 0.00249 0.06441 -0.06812 0.13376 0.08227 38 14 H 1S 0.02387 0.09061 0.00555 -0.16388 0.09005 39 15 O 1S 0.35580 0.33531 0.56381 0.15841 0.03409 40 1PX 0.01578 -0.01626 0.03961 0.07893 -0.03603 41 1PY -0.21480 -0.08069 -0.17135 -0.07822 0.02735 42 1PZ -0.01559 0.03828 0.01660 -0.04575 0.00889 43 16 O 1S 0.52031 -0.35109 -0.36894 -0.04255 0.05928 44 1PX 0.04344 -0.03657 -0.02881 0.00695 0.00818 45 1PY 0.21796 -0.07251 -0.05056 0.00880 0.01152 46 1PZ 0.17769 -0.07868 -0.07927 -0.01338 -0.00089 47 17 S 1S 0.61772 -0.01506 0.09493 0.04934 -0.01322 48 1PX -0.13037 -0.02670 -0.00967 0.03341 0.01369 49 1PY -0.00856 0.24549 0.35263 0.09314 -0.00170 50 1PZ -0.19128 0.12994 0.09882 -0.03607 -0.04404 51 1D 0 -0.01320 -0.02203 -0.03603 -0.01284 0.00086 52 1D+1 0.01537 -0.01189 -0.00925 0.00310 0.00434 53 1D-1 0.06576 -0.03296 -0.03189 -0.00437 0.00772 54 1D+2 -0.07262 -0.00528 -0.03157 -0.02092 -0.00255 55 1D-2 0.00146 -0.02278 -0.03032 -0.00500 -0.00148 56 18 H 1S 0.03767 0.07139 -0.00669 -0.12871 -0.10517 57 19 H 1S 0.01036 0.07373 -0.01038 -0.13454 0.14291 6 7 8 9 10 O O O O O Eigenvalues -- -0.89872 -0.84443 -0.77227 -0.75604 -0.71305 1 1 C 1S 0.32746 0.24122 0.14214 0.10330 -0.21427 2 1PX 0.06080 -0.16217 -0.12908 0.02246 0.06237 3 1PY -0.14284 0.08358 0.12460 -0.13672 0.13604 4 1PZ 0.08305 -0.13182 -0.11944 0.05374 -0.00165 5 2 C 1S 0.27070 -0.20735 -0.29900 0.05322 0.13704 6 1PX -0.17394 -0.09818 -0.04812 -0.13204 0.20656 7 1PY -0.04508 -0.05841 0.16178 -0.10859 0.05165 8 1PZ -0.09574 -0.05192 -0.07707 -0.05991 0.11621 9 3 C 1S -0.15678 -0.15467 0.14137 -0.19996 0.15003 10 1PX -0.13047 0.22785 0.02404 0.04609 -0.11274 11 1PY 0.01754 -0.03683 0.31989 -0.01258 -0.13670 12 1PZ -0.07424 0.14090 -0.07410 0.00596 -0.04965 13 4 C 1S 0.06072 -0.22818 0.24621 0.05834 -0.18403 14 1PX 0.15380 0.16757 0.08087 -0.05642 0.11550 15 1PY 0.13534 0.10867 -0.22149 0.16458 -0.05895 16 1PZ 0.04872 0.06980 0.12955 -0.07648 0.10208 17 5 C 1S -0.30854 -0.14544 -0.27076 0.11994 -0.10814 18 1PX 0.11892 -0.16818 0.06811 0.10650 -0.21397 19 1PY 0.04920 -0.03527 -0.15373 0.10871 -0.07754 20 1PZ 0.05947 -0.10392 0.09557 0.03968 -0.11793 21 6 C 1S -0.22255 0.33150 0.07315 -0.15571 0.20908 22 1PX -0.05769 -0.12419 -0.07851 0.04451 -0.06421 23 1PY -0.21066 -0.11828 -0.23233 -0.00054 0.11554 24 1PZ 0.02573 -0.04663 0.02120 0.02917 -0.07815 25 7 H 1S -0.13651 0.17294 -0.16183 0.09139 -0.15699 26 8 H 1S 0.16553 0.16034 0.08514 0.08425 -0.18111 27 9 H 1S 0.11434 -0.07639 -0.24444 0.06287 0.07199 28 10 C 1S -0.31019 0.35329 -0.14783 0.11137 -0.25218 29 1PX 0.03540 0.08039 -0.02141 0.15175 -0.12765 30 1PY -0.00290 0.01184 0.14492 -0.03080 0.00644 31 1PZ 0.01558 0.05824 -0.06548 0.03841 -0.13489 32 11 C 1S 0.38549 0.24192 -0.13800 -0.00902 0.21948 33 1PX 0.00345 0.10262 -0.08288 -0.13931 0.11676 34 1PY 0.01691 0.05554 -0.17777 0.00626 0.12178 35 1PZ 0.00097 0.05738 0.04635 -0.00227 0.09838 36 12 H 1S -0.12926 -0.05320 -0.23379 0.10204 -0.05749 37 13 H 1S -0.10611 0.20760 0.03574 -0.10150 0.16837 38 14 H 1S 0.17271 0.18123 -0.07620 -0.04894 0.18523 39 15 O 1S 0.06397 -0.03246 -0.16330 -0.42297 -0.22664 40 1PX -0.06642 -0.06289 0.03529 0.08612 0.00018 41 1PY 0.06839 0.05119 -0.12478 -0.27117 -0.10837 42 1PZ 0.03143 0.06986 -0.01673 -0.00843 0.04181 43 16 O 1S 0.07941 -0.00128 -0.12340 -0.41405 -0.25380 44 1PX 0.00412 -0.00907 0.00812 0.04051 0.03771 45 1PY 0.00157 -0.01147 0.04229 0.13361 0.11965 46 1PZ -0.00984 0.01897 0.03033 0.14697 0.10519 47 17 S 1S -0.05523 0.01417 0.12068 0.43876 0.25571 48 1PX 0.00779 -0.03246 -0.00107 0.02173 0.01883 49 1PY -0.00975 -0.04690 0.02489 0.01273 -0.00141 50 1PZ -0.04358 0.07078 0.00534 0.08273 -0.00017 51 1D 0 0.00235 0.00822 -0.00377 -0.00267 -0.00033 52 1D+1 0.00438 -0.00499 -0.00105 -0.00499 0.00099 53 1D-1 0.01001 0.00340 -0.00455 -0.01396 0.00393 54 1D+2 0.00103 0.01174 0.00010 0.00269 0.00567 55 1D-2 -0.00178 0.00127 -0.00315 -0.00157 -0.00154 56 18 H 1S -0.12464 0.22033 -0.05082 0.10484 -0.19424 57 19 H 1S 0.18303 0.12155 -0.17223 -0.00262 0.13882 11 12 13 14 15 O O O O O Eigenvalues -- -0.62999 -0.60775 -0.58697 -0.57452 -0.54921 1 1 C 1S -0.02757 -0.02770 0.17496 0.05218 -0.04016 2 1PX 0.26176 0.10215 -0.12201 -0.05854 -0.10480 3 1PY 0.19652 -0.24826 -0.14429 -0.02360 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0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06702 52 1D+1 0.00000 0.02105 53 1D-1 0.00000 0.00000 0.14481 54 1D+2 0.00000 0.00000 0.00000 0.16366 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07039 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83201 57 19 H 1S 0.00000 0.85658 Gross orbital populations: 1 1 1 C 1S 1.10740 2 1PX 0.99896 3 1PY 1.00116 4 1PZ 0.94356 5 2 C 1S 1.11229 6 1PX 1.01326 7 1PY 1.07244 8 1PZ 1.05544 9 3 C 1S 1.08579 10 1PX 0.89863 11 1PY 0.92517 12 1PZ 0.87726 13 4 C 1S 1.08623 14 1PX 1.01992 15 1PY 1.00528 16 1PZ 1.10132 17 5 C 1S 1.10659 18 1PX 0.95715 19 1PY 1.04274 20 1PZ 0.94993 21 6 C 1S 1.10465 22 1PX 1.06436 23 1PY 0.99162 24 1PZ 1.06757 25 7 H 1S 0.82854 26 8 H 1S 0.86027 27 9 H 1S 0.83950 28 10 C 1S 1.12682 29 1PX 1.10672 30 1PY 1.16582 31 1PZ 1.15876 32 11 C 1S 1.13903 33 1PX 0.88593 34 1PY 1.01117 35 1PZ 0.98605 36 12 H 1S 0.86173 37 13 H 1S 0.84700 38 14 H 1S 0.85788 39 15 O 1S 1.88520 40 1PX 1.60119 41 1PY 1.42961 42 1PZ 1.70704 43 16 O 1S 1.87451 44 1PX 1.64363 45 1PY 1.48967 46 1PZ 1.59360 47 17 S 1S 1.87992 48 1PX 0.85263 49 1PY 0.77931 50 1PZ 0.84422 51 1D 0 0.06702 52 1D+1 0.02105 53 1D-1 0.14481 54 1D+2 0.16366 55 1D-2 0.07039 56 18 H 1S 0.83201 57 19 H 1S 0.85658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.786853 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212763 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.056414 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.228203 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.828544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860267 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839501 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.558119 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.022181 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861727 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 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 0.847003 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857875 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.623039 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.601405 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.823006 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832008 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.856584 Mulliken charges: 1 1 C -0.051080 2 C -0.253428 3 C 0.213147 4 C -0.212763 5 C -0.056414 6 C -0.228203 7 H 0.171456 8 H 0.139733 9 H 0.160499 10 C -0.558119 11 C -0.022181 12 H 0.138273 13 H 0.152997 14 H 0.142125 15 O -0.623039 16 O -0.601405 17 S 1.176994 18 H 0.167992 19 H 0.143416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088653 2 C -0.092929 3 C 0.213147 4 C -0.212763 5 C 0.081859 6 C -0.075206 10 C -0.218672 11 C 0.263359 15 O -0.623039 16 O -0.601405 17 S 1.176994 APT charges: 1 1 C -0.051080 2 C -0.253428 3 C 0.213147 4 C -0.212763 5 C -0.056414 6 C -0.228203 7 H 0.171456 8 H 0.139733 9 H 0.160499 10 C -0.558119 11 C -0.022181 12 H 0.138273 13 H 0.152997 14 H 0.142125 15 O -0.623039 16 O -0.601405 17 S 1.176994 18 H 0.167992 19 H 0.143416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088653 2 C -0.092929 3 C 0.213147 4 C -0.212763 5 C 0.081859 6 C -0.075206 10 C -0.218672 11 C 0.263359 15 O -0.623039 16 O -0.601405 17 S 1.176994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3456 Y= 1.6913 Z= 2.2054 Tot= 2.8006 N-N= 3.416765254873D+02 E-N=-6.119468069489D+02 KE=-3.440561238898D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168068 -0.903771 2 O -1.097345 -1.035232 3 O -1.082047 -0.943891 4 O -1.010764 -1.010763 5 O -0.984176 -1.003419 6 O -0.898721 -0.908059 7 O -0.844431 -0.863402 8 O -0.772272 -0.768466 9 O -0.756043 -0.658669 10 O -0.713053 -0.697108 11 O -0.629992 -0.621481 12 O -0.607754 -0.578734 13 O -0.586965 -0.590922 14 O -0.574524 -0.473508 15 O -0.549206 -0.414117 16 O -0.536530 -0.431602 17 O -0.522470 -0.525082 18 O -0.515770 -0.463219 19 O -0.509588 -0.497721 20 O -0.493842 -0.487679 21 O -0.477269 -0.429498 22 O -0.455860 -0.405054 23 O -0.446460 -0.382392 24 O -0.431415 -0.396434 25 O -0.428668 -0.331053 26 O -0.394217 -0.373192 27 O -0.370664 -0.367371 28 O -0.344942 -0.304021 29 O -0.302798 -0.336943 30 V -0.028463 -0.287077 31 V -0.017893 -0.166031 32 V 0.016752 -0.127969 33 V 0.032855 -0.275153 34 V 0.046905 -0.208089 35 V 0.093554 -0.122093 36 V 0.102067 -0.157428 37 V 0.147004 -0.211078 38 V 0.148270 -0.210705 39 V 0.167435 -0.224719 40 V 0.175422 -0.197266 41 V 0.182908 -0.238558 42 V 0.188291 -0.198871 43 V 0.196084 -0.214905 44 V 0.205692 -0.234747 45 V 0.208119 -0.247980 46 V 0.211476 -0.231813 47 V 0.216924 -0.241534 48 V 0.219242 -0.242427 49 V 0.227074 -0.220624 50 V 0.230477 -0.211193 51 V 0.231855 -0.235091 52 V 0.240239 -0.249664 53 V 0.269473 -0.063328 54 V 0.279676 -0.120482 55 V 0.285103 -0.101625 56 V 0.292068 -0.101671 57 V 0.321415 -0.037855 Total kinetic energy from orbitals=-3.440561238898D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 105.930 2.735 121.448 14.330 2.050 58.773 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 -0.000021939 -0.000033054 -0.000016439 2 6 0.000050296 -0.000011524 0.000024221 3 6 0.000024081 0.000021648 0.000017424 4 6 0.000007487 0.000048099 -0.000004472 5 6 0.000018277 -0.000048233 0.000010190 6 6 -0.000011960 0.000036722 0.000000121 7 1 0.000007875 0.000013123 -0.000008500 8 1 -0.000008576 0.000007458 -0.000005536 9 1 -0.000002523 0.000002305 0.000001988 10 6 -0.008443929 0.002700447 0.010772065 11 6 -0.006621321 -0.003493760 0.004253877 12 1 0.000001218 0.000015798 -0.000001897 13 1 -0.000005873 0.000002698 -0.000001470 14 1 -0.000012334 0.000003997 -0.000016251 15 8 0.006698142 0.003537700 -0.004180496 16 8 0.000021188 -0.000036959 0.000075303 17 16 0.008337036 -0.002764291 -0.010887234 18 1 -0.000012294 0.000012986 -0.000009073 19 1 -0.000024849 -0.000015158 -0.000023822 ------------------------------------------------------------------- Cartesian Forces: Max 0.010887234 RMS 0.003076035 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037356745 RMS 0.007591723 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17690 0.00811 0.00920 0.01122 0.01196 Eigenvalues --- 0.01512 0.01881 0.02139 0.02271 0.02350 Eigenvalues --- 0.02745 0.02953 0.03094 0.03267 0.04770 Eigenvalues --- 0.05175 0.06819 0.07542 0.07626 0.09309 Eigenvalues --- 0.10225 0.10654 0.10834 0.10951 0.11182 Eigenvalues --- 0.11280 0.14546 0.14933 0.15022 0.16603 Eigenvalues --- 0.17723 0.20950 0.25860 0.26288 0.26359 Eigenvalues --- 0.26802 0.27423 0.27510 0.27924 0.28093 Eigenvalues --- 0.31372 0.40513 0.41651 0.43922 0.46119 Eigenvalues --- 0.50288 0.61039 0.62736 0.65047 0.69885 Eigenvalues --- 0.78788 Eigenvectors required to have negative eigenvalues: R16 R18 D20 R7 A28 1 -0.62885 0.28304 0.24149 0.21682 -0.20925 D26 D18 A27 R9 D29 1 -0.20471 0.18094 0.17294 0.17081 -0.16377 RFO step: Lambda0=1.003887807D-02 Lambda=-1.01895379D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.04874899 RMS(Int)= 0.00728685 Iteration 2 RMS(Cart)= 0.01139677 RMS(Int)= 0.00073778 Iteration 3 RMS(Cart)= 0.00001425 RMS(Int)= 0.00073774 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00073774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56636 0.00084 0.00000 -0.00721 -0.00722 2.55914 R2 2.72505 0.00159 0.00000 0.01109 0.01108 2.73614 R3 2.05985 -0.00001 0.00000 0.00008 0.00008 2.05993 R4 2.75141 -0.00061 0.00000 0.00885 0.00885 2.76026 R5 2.05773 0.00000 0.00000 0.00104 0.00104 2.05877 R6 2.73254 -0.00680 0.00000 0.02059 0.02059 2.75313 R7 2.61241 0.00095 0.00000 -0.01287 -0.01287 2.59954 R8 2.73816 -0.00087 0.00000 0.01810 0.01811 2.75626 R9 2.62946 -0.00622 0.00000 -0.03786 -0.03786 2.59160 R10 2.56821 0.00068 0.00000 -0.00951 -0.00951 2.55870 R11 2.06010 0.00001 0.00000 0.00037 0.00037 2.06048 R12 2.05432 0.00000 0.00000 0.00102 0.00102 2.05534 R13 2.04010 -0.00001 0.00000 0.00454 0.00454 2.04463 R14 2.03991 0.00002 0.00000 0.00610 0.00610 2.04601 R15 2.05497 0.00002 0.00000 -0.00625 -0.00625 2.04872 R16 3.59048 -0.01924 0.00000 0.26715 0.26715 3.85763 R17 2.05194 -0.00003 0.00000 -0.00511 -0.00511 2.04683 R18 2.78185 0.00110 0.00000 -0.03670 -0.03670 2.74515 R19 2.69269 0.00008 0.00000 0.00138 0.00138 2.69406 A1 2.10763 0.00015 0.00000 0.00036 0.00034 2.10797 A2 2.11767 -0.00008 0.00000 0.00333 0.00333 2.12101 A3 2.05787 -0.00008 0.00000 -0.00369 -0.00368 2.05419 A4 2.11919 -0.00197 0.00000 0.00315 0.00315 2.12234 A5 2.11692 0.00100 0.00000 0.00129 0.00129 2.11821 A6 2.04706 0.00098 0.00000 -0.00443 -0.00443 2.04263 A7 2.05301 0.00139 0.00000 -0.00091 -0.00090 2.05211 A8 2.10201 0.00689 0.00000 -0.00241 -0.00242 2.09959 A9 2.12153 -0.00879 0.00000 0.00266 0.00265 2.12418 A10 2.07099 0.00279 0.00000 -0.00919 -0.00918 2.06181 A11 2.10202 -0.01661 0.00000 0.00924 0.00923 2.11125 A12 2.10195 0.01337 0.00000 -0.00060 -0.00061 2.10134 A13 2.12013 -0.00250 0.00000 0.00387 0.00387 2.12400 A14 2.04972 0.00124 0.00000 -0.00752 -0.00752 2.04219 A15 2.11324 0.00125 0.00000 0.00364 0.00364 2.11688 A16 2.09464 0.00001 0.00000 0.00259 0.00258 2.09721 A17 2.06368 -0.00001 0.00000 -0.00517 -0.00516 2.05851 A18 2.12485 0.00000 0.00000 0.00259 0.00259 2.12744 A19 2.11595 0.00000 0.00000 0.00231 0.00231 2.11825 A20 2.14587 0.00000 0.00000 0.00028 0.00028 2.14616 A21 1.96654 0.00000 0.00000 -0.00193 -0.00193 1.96460 A22 2.13729 0.00136 0.00000 0.02669 0.02202 2.15931 A23 1.76805 -0.02872 0.00000 -0.05264 -0.05164 1.71641 A24 2.11484 0.00229 0.00000 0.01329 0.01113 2.12597 A25 1.51465 -0.00016 0.00000 -0.09553 -0.09468 1.41997 A26 1.98931 -0.00106 0.00000 -0.00153 -0.00374 1.98556 A27 1.68990 0.02248 0.00000 0.02359 0.02398 1.71388 A28 2.15736 -0.03736 0.00000 -0.01895 -0.01895 2.13841 A29 2.27315 -0.00007 0.00000 0.00742 0.00742 2.28056 D1 0.01786 0.00149 0.00000 -0.00022 -0.00023 0.01763 D2 -3.12824 0.00291 0.00000 0.00192 0.00193 -3.12631 D3 -3.12984 -0.00029 0.00000 -0.00112 -0.00114 -3.13097 D4 0.00725 0.00113 0.00000 0.00102 0.00102 0.00827 D5 -0.00118 -0.00115 0.00000 -0.00271 -0.00273 -0.00390 D6 3.13260 -0.00143 0.00000 -0.00206 -0.00206 3.13054 D7 -3.13687 0.00057 0.00000 -0.00186 -0.00187 -3.13874 D8 -0.00309 0.00029 0.00000 -0.00120 -0.00121 -0.00430 D9 -0.00291 0.00085 0.00000 0.00513 0.00515 0.00224 D10 -3.02288 0.00606 0.00000 0.01091 0.01092 -3.01196 D11 -3.14017 -0.00051 0.00000 0.00306 0.00307 -3.13710 D12 0.12304 0.00470 0.00000 0.00884 0.00884 0.13188 D13 -0.02730 -0.00351 0.00000 -0.00681 -0.00679 -0.03408 D14 -3.03197 -0.00086 0.00000 -0.00219 -0.00217 -3.03414 D15 2.99124 -0.00762 0.00000 -0.01303 -0.01303 2.97821 D16 -0.01343 -0.00496 0.00000 -0.00841 -0.00841 -0.02184 D17 0.00042 -0.00233 0.00000 -0.02826 -0.02826 -0.02784 D18 -2.76570 -0.00232 0.00000 -0.03004 -0.03005 -2.79575 D19 -3.01470 0.00231 0.00000 -0.02198 -0.02197 -3.03668 D20 0.50236 0.00232 0.00000 -0.02376 -0.02376 0.47860 D21 0.04472 0.00392 0.00000 0.00421 0.00420 0.04892 D22 -3.11152 0.00255 0.00000 0.00302 0.00301 -3.10852 D23 3.04940 -0.00117 0.00000 0.00039 0.00041 3.04981 D24 -0.10685 -0.00253 0.00000 -0.00080 -0.00078 -0.10763 D25 -0.55558 -0.00193 0.00000 0.10045 0.10103 -0.45456 D26 1.07454 -0.02044 0.00000 -0.04283 -0.04311 1.03143 D27 2.91096 -0.01158 0.00000 -0.04482 -0.04514 2.86582 D28 2.72537 0.00166 0.00000 0.10581 0.10640 2.83177 D29 -1.92769 -0.01684 0.00000 -0.03748 -0.03773 -1.96543 D30 -0.09127 -0.00799 0.00000 -0.03946 -0.03977 -0.13104 D31 -0.03054 -0.00154 0.00000 0.00048 0.00047 -0.03007 D32 3.11915 -0.00125 0.00000 -0.00017 -0.00018 3.11897 D33 3.12624 -0.00012 0.00000 0.00180 0.00181 3.12805 D34 -0.00726 0.00016 0.00000 0.00115 0.00115 -0.00611 D35 -0.68329 -0.00206 0.00000 0.00256 0.00010 -0.68319 D36 1.45429 -0.00244 0.00000 0.00743 0.00997 1.46425 D37 -2.84307 -0.00372 0.00000 -0.00444 -0.00452 -2.84759 D38 1.71652 0.00002 0.00000 0.04046 0.04046 1.75697 Item Value Threshold Converged? Maximum Force 0.037357 0.000450 NO RMS Force 0.007592 0.000300 NO Maximum Displacement 0.188474 0.001800 NO RMS Displacement 0.050534 0.001200 NO Predicted change in Energy=-2.959250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.574407 -1.048320 0.295641 2 6 0 1.512192 -1.373184 -0.479040 3 6 0 0.519244 -0.377096 -0.873263 4 6 0 0.711458 0.988960 -0.404768 5 6 0 1.853279 1.265303 0.459667 6 6 0 2.751316 0.304271 0.781045 7 1 0 -0.806088 -1.796293 -1.790768 8 1 0 3.319946 -1.790598 0.581023 9 1 0 1.362162 -2.390871 -0.837812 10 6 0 -0.626566 -0.761621 -1.530209 11 6 0 -0.239885 1.951487 -0.626726 12 1 0 1.961748 2.286772 0.825336 13 1 0 3.615184 0.511711 1.408465 14 1 0 -0.944979 1.922288 -1.449729 15 8 0 -1.799603 1.054226 0.337322 16 8 0 -1.742246 -1.413816 1.201792 17 16 0 -2.040162 -0.376803 0.269971 18 1 0 -1.231150 -0.076137 -2.110578 19 1 0 -0.241317 2.888711 -0.083783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354240 0.000000 3 C 2.457758 1.460667 0.000000 4 C 2.848098 2.495278 1.456894 0.000000 5 C 2.428947 2.821192 2.500765 1.458550 0.000000 6 C 1.447901 2.436616 2.860619 2.456822 1.354008 7 H 4.042315 2.697050 2.147660 3.461441 4.637894 8 H 1.090068 2.136806 3.457870 3.937250 3.391809 9 H 2.134642 1.089456 2.183360 3.469035 3.910532 10 C 3.696235 2.460336 1.375616 2.474158 3.770631 11 C 4.215429 3.760987 2.461576 1.371414 2.456101 12 H 3.432022 3.911365 3.473075 2.181903 1.090358 13 H 2.180663 3.396775 3.947291 3.456474 2.138324 14 H 4.925130 4.223750 2.786293 2.169523 3.450750 15 O 4.853288 4.186496 2.981820 2.619233 3.661020 16 O 4.425855 3.663088 3.239596 3.791441 4.544913 17 S 4.663244 3.764706 2.803131 3.145153 4.229821 18 H 4.606223 3.445312 2.164580 2.796059 4.233122 19 H 4.855150 4.625448 3.444884 2.149388 2.705204 6 7 8 9 10 6 C 0.000000 7 H 4.866386 0.000000 8 H 2.179868 4.759158 0.000000 9 H 3.437185 2.441917 2.491253 0.000000 10 C 4.229433 1.081973 4.592499 2.662501 0.000000 11 C 3.693565 3.965026 5.304174 4.633270 2.885612 12 H 2.134407 5.583578 4.304572 5.000592 4.641192 13 H 1.087638 5.925338 2.464235 4.306606 5.315038 14 H 4.610524 3.736768 6.008250 4.929573 2.703928 15 O 4.633593 3.693412 5.861928 4.821451 2.856744 16 O 4.829177 3.158812 5.114011 3.840829 3.022240 17 S 4.866551 2.790077 5.552146 4.106027 2.320989 18 H 4.936216 1.800525 5.558468 3.701783 1.082699 19 H 4.047606 5.018170 5.917812 5.568994 3.945312 11 12 13 14 15 11 C 0.000000 12 H 2.658588 0.000000 13 H 4.590917 2.494942 0.000000 14 H 1.084133 3.709156 5.563641 0.000000 15 O 2.041368 3.988118 5.546313 2.162744 0.000000 16 O 4.114101 5.249347 5.696703 4.335411 2.615689 17 S 3.076686 4.839251 5.836829 3.072883 1.452669 18 H 2.701052 4.939386 6.017989 2.124221 2.755553 19 H 1.083133 2.458114 4.769648 1.815193 2.443547 16 17 18 19 16 O 0.000000 17 S 1.425637 0.000000 18 H 3.608656 2.532175 0.000000 19 H 4.734684 3.744939 3.725318 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 -2.529439 -1.143568 -0.231934 2 6 0 -1.444907 -1.395442 0.538985 3 6 0 -0.488551 -0.345726 0.881078 4 6 0 -0.742543 0.992571 0.364368 5 6 0 -1.905781 1.189358 -0.493256 6 6 0 -2.767808 0.181259 -0.765254 7 1 0 0.905488 -1.674161 1.832057 8 1 0 -3.247597 -1.925715 -0.478395 9 1 0 -1.248733 -2.391803 0.933569 10 6 0 0.680422 -0.658286 1.535394 11 6 0 0.171397 2.000522 0.536199 12 1 0 -2.060675 2.190911 -0.895476 13 1 0 -3.647470 0.329527 -1.387482 14 1 0 0.887661 2.031268 1.349443 15 8 0 1.753954 1.130881 -0.415862 16 8 0 1.786497 -1.368655 -1.185986 17 16 0 2.053727 -0.285645 -0.298225 18 1 0 1.263887 0.072717 2.080774 19 1 0 0.127461 2.915635 -0.041569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640211 0.8166797 0.6950360 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 341.6768433205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999588 0.024393 -0.003628 -0.014673 Ang= 3.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.548070701171E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-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 0.000586198 0.000809006 0.000697142 2 6 -0.001000752 0.000415030 -0.000771923 3 6 0.003264343 0.000596682 0.000571604 4 6 0.002856581 -0.003462169 0.001440230 5 6 -0.000969638 0.000498730 -0.000853118 6 6 0.000433462 -0.001206957 -0.000092516 7 1 0.000484407 -0.000199560 -0.000721019 8 1 -0.000008175 -0.000003140 -0.000006224 9 1 0.000018392 -0.000009695 -0.000010866 10 6 -0.004507090 0.000221153 0.002768160 11 6 -0.003876464 0.000492740 0.000951898 12 1 -0.000018970 0.000001969 0.000007270 13 1 -0.000031210 -0.000011373 0.000051863 14 1 -0.000635551 -0.000152183 -0.000099526 15 8 0.001945234 0.005162674 -0.000516328 16 8 0.000047349 -0.000343922 0.000562561 17 16 0.000685945 -0.003903005 -0.002452701 18 1 0.000605812 0.000184345 -0.001146911 19 1 0.000120127 0.000909674 -0.000379596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162674 RMS 0.001574934 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 0.005580475 RMS 0.001288125 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.17463 0.00811 0.00921 0.01132 0.01207 Eigenvalues --- 0.01525 0.01905 0.02259 0.02313 0.02400 Eigenvalues --- 0.02746 0.02910 0.03073 0.03254 0.04768 Eigenvalues --- 0.05177 0.06783 0.07582 0.07647 0.09313 Eigenvalues --- 0.10226 0.10751 0.10837 0.10952 0.11187 Eigenvalues --- 0.11280 0.14553 0.14931 0.15017 0.16610 Eigenvalues --- 0.17672 0.20941 0.25858 0.26288 0.26359 Eigenvalues --- 0.26802 0.27425 0.27508 0.27923 0.28093 Eigenvalues --- 0.31395 0.40509 0.41655 0.43916 0.46140 Eigenvalues --- 0.50362 0.61418 0.62737 0.65047 0.69892 Eigenvalues --- 0.79281 Eigenvectors required to have negative eigenvalues: R16 R18 D20 R7 D26 1 -0.62464 0.27645 0.24423 0.21574 -0.21366 A28 D18 A27 D29 R9 1 -0.20601 0.18102 0.17516 -0.16950 0.16437 RFO step: Lambda0=5.437250482D-04 Lambda=-5.13877599D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01438156 RMS(Int)= 0.00028041 Iteration 2 RMS(Cart)= 0.00033637 RMS(Int)= 0.00006931 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55914 0.00080 0.00000 0.00020 0.00020 2.55934 R2 2.73614 -0.00050 0.00000 0.00066 0.00066 2.73680 R3 2.05993 -0.00001 0.00000 0.00011 0.00011 2.06004 R4 2.76026 -0.00088 0.00000 -0.00105 -0.00105 2.75921 R5 2.05877 0.00001 0.00000 0.00017 0.00017 2.05894 R6 2.75313 -0.00176 0.00000 0.00374 0.00375 2.75688 R7 2.59954 0.00236 0.00000 0.00000 0.00000 2.59953 R8 2.75626 -0.00091 0.00000 0.00145 0.00145 2.75771 R9 2.59160 0.00302 0.00000 -0.00356 -0.00356 2.58804 R10 2.55870 0.00086 0.00000 -0.00026 -0.00026 2.55845 R11 2.06048 0.00000 0.00000 -0.00002 -0.00002 2.06045 R12 2.05534 0.00000 0.00000 0.00027 0.00027 2.05561 R13 2.04463 0.00028 0.00000 0.00160 0.00160 2.04623 R14 2.04601 0.00039 0.00000 0.00232 0.00232 2.04833 R15 2.04872 0.00049 0.00000 0.00121 0.00121 2.04992 R16 3.85763 -0.00359 0.00000 0.07935 0.07935 3.93698 R17 2.04683 0.00060 0.00000 -0.00041 -0.00041 2.04641 R18 2.74515 0.00415 0.00000 0.00206 0.00206 2.74720 R19 2.69406 0.00063 0.00000 0.00143 0.00143 2.69549 A1 2.10797 -0.00008 0.00000 0.00065 0.00065 2.10861 A2 2.12101 0.00003 0.00000 -0.00026 -0.00025 2.12075 A3 2.05419 0.00005 0.00000 -0.00039 -0.00039 2.05380 A4 2.12234 -0.00036 0.00000 -0.00039 -0.00039 2.12195 A5 2.11821 0.00017 0.00000 -0.00005 -0.00005 2.11816 A6 2.04263 0.00020 0.00000 0.00044 0.00044 2.04307 A7 2.05211 0.00040 0.00000 0.00030 0.00030 2.05241 A8 2.09959 0.00132 0.00000 0.00325 0.00325 2.10284 A9 2.12418 -0.00178 0.00000 -0.00365 -0.00365 2.12052 A10 2.06181 0.00061 0.00000 -0.00032 -0.00034 2.06147 A11 2.11125 -0.00266 0.00000 0.00154 0.00151 2.11276 A12 2.10134 0.00200 0.00000 0.00041 0.00038 2.10172 A13 2.12400 -0.00046 0.00000 -0.00070 -0.00070 2.12330 A14 2.04219 0.00022 0.00000 -0.00036 -0.00036 2.04183 A15 2.11688 0.00024 0.00000 0.00111 0.00111 2.11799 A16 2.09721 -0.00012 0.00000 0.00074 0.00074 2.09795 A17 2.05851 0.00006 0.00000 -0.00061 -0.00061 2.05790 A18 2.12744 0.00006 0.00000 -0.00013 -0.00013 2.12731 A19 2.11825 -0.00025 0.00000 -0.00189 -0.00201 2.11625 A20 2.14616 -0.00043 0.00000 -0.00432 -0.00443 2.14172 A21 1.96460 0.00012 0.00000 -0.00250 -0.00262 1.96198 A22 2.15931 -0.00014 0.00000 0.00235 0.00195 2.16126 A23 1.71641 -0.00346 0.00000 -0.00795 -0.00791 1.70850 A24 2.12597 0.00060 0.00000 0.00867 0.00853 2.13450 A25 1.41997 -0.00031 0.00000 -0.04122 -0.04122 1.37875 A26 1.98556 -0.00031 0.00000 -0.00574 -0.00579 1.97977 A27 1.71388 0.00313 0.00000 0.01643 0.01641 1.73029 A28 2.13841 -0.00558 0.00000 -0.01851 -0.01851 2.11990 A29 2.28056 -0.00037 0.00000 -0.00781 -0.00781 2.27276 D1 0.01763 0.00013 0.00000 -0.00276 -0.00276 0.01488 D2 -3.12631 0.00029 0.00000 -0.00171 -0.00171 -3.12802 D3 -3.13097 -0.00004 0.00000 -0.00139 -0.00139 -3.13237 D4 0.00827 0.00012 0.00000 -0.00034 -0.00034 0.00793 D5 -0.00390 -0.00010 0.00000 0.00009 0.00009 -0.00381 D6 3.13054 -0.00016 0.00000 -0.00038 -0.00038 3.13016 D7 -3.13874 0.00007 0.00000 -0.00123 -0.00123 -3.13997 D8 -0.00430 0.00001 0.00000 -0.00170 -0.00170 -0.00600 D9 0.00224 0.00007 0.00000 0.00026 0.00026 0.00250 D10 -3.01196 0.00070 0.00000 0.00142 0.00143 -3.01054 D11 -3.13710 -0.00009 0.00000 -0.00074 -0.00075 -3.13785 D12 0.13188 0.00055 0.00000 0.00042 0.00042 0.13230 D13 -0.03408 -0.00031 0.00000 0.00463 0.00463 -0.02945 D14 -3.03414 -0.00016 0.00000 -0.00847 -0.00847 -3.04261 D15 2.97821 -0.00071 0.00000 0.00399 0.00399 2.98220 D16 -0.02184 -0.00056 0.00000 -0.00911 -0.00911 -0.03095 D17 -0.02784 -0.00098 0.00000 -0.02154 -0.02152 -0.04936 D18 -2.79575 0.00082 0.00000 0.00792 0.00790 -2.78785 D19 -3.03668 -0.00049 0.00000 -0.02065 -0.02063 -3.05731 D20 0.47860 0.00131 0.00000 0.00882 0.00880 0.48739 D21 0.04892 0.00034 0.00000 -0.00747 -0.00746 0.04146 D22 -3.10852 0.00027 0.00000 -0.00378 -0.00377 -3.11229 D23 3.04981 -0.00020 0.00000 0.00565 0.00565 3.05546 D24 -0.10763 -0.00028 0.00000 0.00934 0.00934 -0.09829 D25 -0.45456 0.00012 0.00000 0.06403 0.06405 -0.39051 D26 1.03143 -0.00255 0.00000 0.00932 0.00932 1.04075 D27 2.86582 -0.00090 0.00000 0.02670 0.02670 2.89252 D28 2.83177 0.00040 0.00000 0.05070 0.05070 2.88247 D29 -1.96543 -0.00227 0.00000 -0.00402 -0.00403 -1.96945 D30 -0.13104 -0.00063 0.00000 0.01336 0.01335 -0.11769 D31 -0.03007 -0.00013 0.00000 0.00510 0.00510 -0.02496 D32 3.11897 -0.00006 0.00000 0.00560 0.00560 3.12457 D33 3.12805 -0.00005 0.00000 0.00127 0.00127 3.12931 D34 -0.00611 0.00002 0.00000 0.00176 0.00176 -0.00434 D35 -0.68319 -0.00013 0.00000 -0.01119 -0.01144 -0.69463 D36 1.46425 0.00000 0.00000 -0.01126 -0.01092 1.45333 D37 -2.84759 -0.00067 0.00000 -0.02260 -0.02269 -2.87029 D38 1.75697 0.00032 0.00000 0.01910 0.01910 1.77608 Item Value Threshold Converged? Maximum Force 0.005580 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.056427 0.001800 NO RMS Displacement 0.014380 0.001200 NO Predicted change in Energy= 1.138666D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.573344 -1.049115 0.298681 2 6 0 1.511638 -1.373497 -0.477080 3 6 0 0.520390 -0.376843 -0.872099 4 6 0 0.713534 0.991083 -0.403276 5 6 0 1.858922 1.267679 0.457648 6 6 0 2.753260 0.304299 0.781725 7 1 0 -0.800462 -1.788347 -1.806643 8 1 0 3.317332 -1.792318 0.585921 9 1 0 1.360843 -2.391469 -0.834994 10 6 0 -0.627281 -0.756212 -1.528791 11 6 0 -0.229968 1.956660 -0.633661 12 1 0 1.969935 2.289954 0.820252 13 1 0 3.616830 0.509961 1.410393 14 1 0 -0.966578 1.903909 -1.428238 15 8 0 -1.819695 1.045441 0.357721 16 8 0 -1.748719 -1.425731 1.202840 17 16 0 -2.046673 -0.387856 0.270835 18 1 0 -1.222970 -0.065140 -2.114002 19 1 0 -0.224743 2.906532 -0.113643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354344 0.000000 3 C 2.457090 1.460113 0.000000 4 C 2.848517 2.496729 1.458877 0.000000 5 C 2.429651 2.823142 2.502868 1.459318 0.000000 6 C 1.448251 2.437461 2.860908 2.456905 1.353871 7 H 4.044925 2.699193 2.147177 3.462204 4.640974 8 H 1.090126 2.136799 3.457206 3.937715 3.392196 9 H 2.134781 1.089545 2.183221 3.470886 3.912591 10 C 3.697220 2.462135 1.375614 2.473380 3.771376 11 C 4.214559 3.761337 2.462748 1.369530 2.455426 12 H 3.433005 3.913308 3.475203 2.182345 1.090345 13 H 2.180707 3.397322 3.947674 3.456877 2.138247 14 H 4.922769 4.217540 2.778884 2.169464 3.456126 15 O 4.867180 4.200707 3.001891 2.645623 3.686679 16 O 4.431655 3.668077 3.248752 3.805691 4.563424 17 S 4.667183 3.767286 2.810023 3.158266 4.246101 18 H 4.604481 3.445198 2.163050 2.791458 4.229403 19 H 4.862761 4.633115 3.451236 2.152485 2.711803 6 7 8 9 10 6 C 0.000000 7 H 4.869061 0.000000 8 H 2.179982 4.762416 0.000000 9 H 3.437989 2.445219 2.491150 0.000000 10 C 4.229802 1.082819 4.594071 2.666093 0.000000 11 C 3.692326 3.965656 5.303353 4.634376 2.884231 12 H 2.134926 5.586432 4.305269 5.002654 4.641407 13 H 1.087783 5.928238 2.463725 4.306917 5.315493 14 H 4.613013 3.715312 6.005899 4.921290 2.683557 15 O 4.651988 3.708594 5.873159 4.832260 2.868228 16 O 4.841297 3.176109 5.116624 3.841196 3.027818 17 S 4.876418 2.798273 5.553768 4.104691 2.321425 18 H 4.932761 1.800674 5.557613 3.704559 1.083928 19 H 4.054850 5.023902 5.925781 5.577028 3.947198 11 12 13 14 15 11 C 0.000000 12 H 2.657917 0.000000 13 H 4.590093 2.495778 0.000000 14 H 1.084771 3.718581 5.568532 0.000000 15 O 2.083361 4.015475 5.563332 2.157413 0.000000 16 O 4.137622 5.270776 5.707810 4.315185 2.612653 17 S 3.100853 4.858567 5.846361 3.050516 1.453757 18 H 2.695392 4.934669 6.014629 2.100754 2.774687 19 H 1.082914 2.463522 4.777439 1.812107 2.495940 16 17 18 19 16 O 0.000000 17 S 1.426392 0.000000 18 H 3.623405 2.543635 0.000000 19 H 4.777461 3.784210 3.718700 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 -2.524774 -1.154747 -0.232706 2 6 0 -1.440988 -1.397597 0.542329 3 6 0 -0.491962 -0.341346 0.882349 4 6 0 -0.752371 0.995273 0.358940 5 6 0 -1.918498 1.183030 -0.498093 6 6 0 -2.771464 0.167379 -0.769881 7 1 0 0.901981 -1.650780 1.858400 8 1 0 -3.237192 -1.942297 -0.478879 9 1 0 -1.240045 -2.391569 0.940764 10 6 0 0.678903 -0.640273 1.539639 11 6 0 0.148583 2.011344 0.536406 12 1 0 -2.079949 2.182891 -0.901904 13 1 0 -3.650316 0.306936 -1.395514 14 1 0 0.895452 2.025745 1.322986 15 8 0 1.767297 1.131342 -0.436092 16 8 0 1.799849 -1.374262 -1.175581 17 16 0 2.060320 -0.285262 -0.291936 18 1 0 1.248811 0.101249 2.087590 19 1 0 0.094388 2.937007 -0.022981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6590805 0.8126511 0.6916389 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 341.2636021305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002948 0.000812 -0.001759 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.542289482081E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.000128386 0.000203464 0.000117624 2 6 -0.000214419 0.000096401 -0.000148011 3 6 0.000199868 0.000204406 0.000385353 4 6 0.001153682 -0.000532444 0.000507977 5 6 -0.000211749 0.000015120 -0.000380070 6 6 0.000078346 -0.000302437 -0.000005947 7 1 -0.000071328 0.000066743 0.000137544 8 1 -0.000006834 -0.000002205 -0.000000316 9 1 -0.000004169 0.000003236 0.000010852 10 6 -0.000678787 0.000187999 0.000292446 11 6 -0.002058728 -0.000389809 0.000571429 12 1 0.000007632 -0.000007538 0.000006115 13 1 -0.000013321 0.000002940 0.000004295 14 1 0.000105334 0.000179876 -0.000260055 15 8 0.000716865 0.000697174 -0.000481009 16 8 0.000000767 -0.000026733 -0.000029219 17 16 0.000462050 -0.000657242 -0.000661379 18 1 0.000036944 -0.000077024 0.000046591 19 1 0.000369460 0.000338074 -0.000114218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058728 RMS 0.000430553 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 0.002361009 RMS 0.000569585 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.15181 0.00822 0.00922 0.01074 0.01153 Eigenvalues --- 0.01357 0.01771 0.02228 0.02310 0.02346 Eigenvalues --- 0.02737 0.02757 0.03046 0.03257 0.04775 Eigenvalues --- 0.05123 0.06760 0.07567 0.07603 0.09309 Eigenvalues --- 0.10225 0.10764 0.10839 0.10952 0.11187 Eigenvalues --- 0.11280 0.14563 0.14915 0.14983 0.16606 Eigenvalues --- 0.17241 0.20910 0.25857 0.26288 0.26358 Eigenvalues --- 0.26801 0.27424 0.27504 0.27923 0.28093 Eigenvalues --- 0.31373 0.40496 0.41655 0.43900 0.46111 Eigenvalues --- 0.50362 0.61387 0.62737 0.65042 0.69887 Eigenvalues --- 0.79249 Eigenvectors required to have negative eigenvalues: R16 R18 D20 R7 A28 1 -0.58497 0.28527 0.27780 0.22306 -0.21651 D26 D18 A27 D29 R9 1 -0.21176 0.20837 0.18546 -0.17636 0.16256 RFO step: Lambda0=9.002611627D-05 Lambda=-6.74584591D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00685140 RMS(Int)= 0.00001748 Iteration 2 RMS(Cart)= 0.00002892 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55934 0.00016 0.00000 -0.00061 -0.00061 2.55873 R2 2.73680 -0.00010 0.00000 0.00064 0.00064 2.73744 R3 2.06004 0.00000 0.00000 -0.00003 -0.00003 2.06001 R4 2.75921 -0.00023 0.00000 0.00098 0.00098 2.76019 R5 2.05894 -0.00001 0.00000 0.00009 0.00009 2.05903 R6 2.75688 -0.00073 0.00000 0.00233 0.00233 2.75921 R7 2.59953 0.00032 0.00000 -0.00240 -0.00240 2.59713 R8 2.75771 -0.00034 0.00000 0.00054 0.00054 2.75825 R9 2.58804 0.00054 0.00000 -0.00160 -0.00160 2.58644 R10 2.55845 0.00021 0.00000 -0.00053 -0.00053 2.55792 R11 2.06045 0.00000 0.00000 0.00006 0.00006 2.06051 R12 2.05561 -0.00001 0.00000 0.00003 0.00003 2.05564 R13 2.04623 -0.00009 0.00000 -0.00022 -0.00022 2.04601 R14 2.04833 -0.00009 0.00000 -0.00035 -0.00035 2.04798 R15 2.04992 0.00011 0.00000 -0.00036 -0.00036 2.04956 R16 3.93698 -0.00146 0.00000 0.02519 0.02519 3.96217 R17 2.04641 0.00024 0.00000 0.00059 0.00059 2.04700 R18 2.74720 0.00064 0.00000 -0.00393 -0.00393 2.74327 R19 2.69549 0.00000 0.00000 -0.00092 -0.00092 2.69457 A1 2.10861 -0.00003 0.00000 -0.00003 -0.00003 2.10858 A2 2.12075 0.00001 0.00000 0.00020 0.00020 2.12096 A3 2.05380 0.00002 0.00000 -0.00017 -0.00017 2.05364 A4 2.12195 -0.00015 0.00000 0.00056 0.00056 2.12251 A5 2.11816 0.00007 0.00000 -0.00010 -0.00010 2.11806 A6 2.04307 0.00007 0.00000 -0.00046 -0.00046 2.04261 A7 2.05241 0.00014 0.00000 -0.00063 -0.00063 2.05178 A8 2.10284 0.00047 0.00000 -0.00099 -0.00099 2.10185 A9 2.12052 -0.00064 0.00000 0.00206 0.00206 2.12258 A10 2.06147 0.00024 0.00000 -0.00042 -0.00042 2.06105 A11 2.11276 -0.00149 0.00000 -0.00040 -0.00040 2.11236 A12 2.10172 0.00122 0.00000 0.00112 0.00112 2.10285 A13 2.12330 -0.00018 0.00000 0.00052 0.00051 2.12381 A14 2.04183 0.00010 0.00000 -0.00042 -0.00042 2.04141 A15 2.11799 0.00008 0.00000 -0.00008 -0.00008 2.11791 A16 2.09795 -0.00003 0.00000 0.00015 0.00015 2.09810 A17 2.05790 0.00002 0.00000 -0.00022 -0.00022 2.05768 A18 2.12731 0.00001 0.00000 0.00007 0.00007 2.12738 A19 2.11625 0.00003 0.00000 0.00149 0.00147 2.11772 A20 2.14172 0.00003 0.00000 0.00151 0.00149 2.14321 A21 1.96198 -0.00002 0.00000 0.00089 0.00087 1.96285 A22 2.16126 0.00006 0.00000 0.00259 0.00257 2.16383 A23 1.70850 -0.00208 0.00000 -0.00342 -0.00341 1.70509 A24 2.13450 -0.00003 0.00000 -0.00121 -0.00121 2.13329 A25 1.37875 0.00012 0.00000 -0.00861 -0.00860 1.37016 A26 1.97977 0.00000 0.00000 -0.00117 -0.00115 1.97862 A27 1.73029 0.00198 0.00000 0.01098 0.01098 1.74127 A28 2.11990 -0.00236 0.00000 0.00069 0.00069 2.12059 A29 2.27276 0.00010 0.00000 0.00459 0.00459 2.27734 D1 0.01488 0.00010 0.00000 -0.00015 -0.00015 0.01473 D2 -3.12802 0.00019 0.00000 -0.00043 -0.00043 -3.12845 D3 -3.13237 -0.00002 0.00000 0.00007 0.00007 -3.13229 D4 0.00793 0.00007 0.00000 -0.00021 -0.00021 0.00772 D5 -0.00381 -0.00007 0.00000 0.00119 0.00119 -0.00262 D6 3.13016 -0.00010 0.00000 0.00151 0.00151 3.13167 D7 -3.13997 0.00004 0.00000 0.00097 0.00097 -3.13899 D8 -0.00600 0.00001 0.00000 0.00130 0.00130 -0.00470 D9 0.00250 0.00004 0.00000 -0.00306 -0.00306 -0.00056 D10 -3.01054 0.00037 0.00000 -0.00704 -0.00704 -3.01758 D11 -3.13785 -0.00005 0.00000 -0.00279 -0.00279 -3.14064 D12 0.13230 0.00029 0.00000 -0.00677 -0.00677 0.12553 D13 -0.02945 -0.00020 0.00000 0.00516 0.00516 -0.02429 D14 -3.04261 -0.00004 0.00000 0.00240 0.00239 -3.04021 D15 2.98220 -0.00045 0.00000 0.00894 0.00894 2.99115 D16 -0.03095 -0.00029 0.00000 0.00618 0.00618 -0.02477 D17 -0.04936 -0.00002 0.00000 0.00276 0.00277 -0.04659 D18 -2.78785 -0.00015 0.00000 -0.00933 -0.00933 -2.79718 D19 -3.05731 0.00027 0.00000 -0.00116 -0.00116 -3.05847 D20 0.48739 0.00014 0.00000 -0.01325 -0.01326 0.47413 D21 0.04146 0.00023 0.00000 -0.00434 -0.00434 0.03712 D22 -3.11229 0.00017 0.00000 -0.00343 -0.00343 -3.11572 D23 3.05546 -0.00013 0.00000 -0.00171 -0.00170 3.05375 D24 -0.09829 -0.00020 0.00000 -0.00080 -0.00080 -0.09909 D25 -0.39051 -0.00033 0.00000 0.00815 0.00815 -0.38236 D26 1.04075 -0.00155 0.00000 -0.00436 -0.00436 1.03639 D27 2.89252 -0.00058 0.00000 0.00633 0.00633 2.89885 D28 2.88247 -0.00009 0.00000 0.00543 0.00544 2.88791 D29 -1.96945 -0.00131 0.00000 -0.00707 -0.00708 -1.97653 D30 -0.11769 -0.00034 0.00000 0.00362 0.00362 -0.11407 D31 -0.02496 -0.00009 0.00000 0.00112 0.00112 -0.02384 D32 3.12457 -0.00006 0.00000 0.00079 0.00079 3.12535 D33 3.12931 -0.00003 0.00000 0.00018 0.00018 3.12950 D34 -0.00434 0.00000 0.00000 -0.00015 -0.00015 -0.00450 D35 -0.69463 -0.00032 0.00000 -0.00020 -0.00021 -0.69484 D36 1.45333 0.00003 0.00000 0.00259 0.00263 1.45596 D37 -2.87029 -0.00024 0.00000 -0.00100 -0.00102 -2.87130 D38 1.77608 -0.00003 0.00000 0.00258 0.00258 1.77865 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.025945 0.001800 NO RMS Displacement 0.006860 0.001200 NO Predicted change in Energy= 1.126036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.571549 -1.048976 0.301428 2 6 0 1.508678 -1.372902 -0.472363 3 6 0 0.519148 -0.375038 -0.870541 4 6 0 0.714518 0.994209 -0.402653 5 6 0 1.863341 1.270303 0.454330 6 6 0 2.755623 0.305891 0.779831 7 1 0 -0.798419 -1.786040 -1.809614 8 1 0 3.313821 -1.793099 0.590666 9 1 0 1.355055 -2.391646 -0.827005 10 6 0 -0.624409 -0.754132 -1.531891 11 6 0 -0.227734 1.959772 -0.633184 12 1 0 1.977763 2.293488 0.813378 13 1 0 3.621031 0.511359 1.406053 14 1 0 -0.970515 1.905889 -1.421658 15 8 0 -1.825843 1.035454 0.360689 16 8 0 -1.754929 -1.439461 1.196173 17 16 0 -2.049438 -0.396034 0.270032 18 1 0 -1.223412 -0.062374 -2.112554 19 1 0 -0.216889 2.912328 -0.117530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457652 1.460632 0.000000 4 C 2.849368 2.497751 1.460111 0.000000 5 C 2.429813 2.823310 2.503854 1.459604 0.000000 6 C 1.448592 2.437460 2.861680 2.457267 1.353591 7 H 4.044311 2.698447 2.146804 3.463856 4.642374 8 H 1.090112 2.136619 3.457776 3.938546 3.392183 9 H 2.134475 1.089592 2.183425 3.471941 3.912805 10 C 3.696233 2.460800 1.374343 2.474792 3.772573 11 C 4.214505 3.761343 2.462825 1.368684 2.455738 12 H 3.433183 3.913514 3.476230 2.182349 1.090374 13 H 2.180884 3.397194 3.948450 3.457222 2.138048 14 H 4.924071 4.218771 2.779470 2.169993 3.457462 15 O 4.866767 4.196806 3.000734 2.652890 3.697837 16 O 4.435252 3.666002 3.252035 3.818005 4.580941 17 S 4.666994 3.763722 2.810513 3.166185 4.256815 18 H 4.604609 3.445580 2.162607 2.792078 4.230008 19 H 4.862391 4.633215 3.451892 2.151278 2.711204 6 7 8 9 10 6 C 0.000000 7 H 4.869561 0.000000 8 H 2.180166 4.761503 0.000000 9 H 3.438055 2.443303 2.490946 0.000000 10 C 4.229932 1.082702 4.592859 2.663944 0.000000 11 C 3.692202 3.967465 5.303250 4.634396 2.886226 12 H 2.134651 5.588365 4.305211 5.002910 4.643229 13 H 1.087797 5.928752 2.463688 4.306813 5.315708 14 H 4.614180 3.716243 6.007287 4.922469 2.684707 15 O 4.658087 3.704948 5.871094 4.824287 2.868435 16 O 4.854346 3.173292 5.117023 3.830393 3.031515 17 S 4.882745 2.796801 5.551499 4.095916 2.325052 18 H 4.932974 1.800949 5.557813 3.704948 1.083745 19 H 4.053961 5.027523 5.925242 5.577321 3.950876 11 12 13 14 15 11 C 0.000000 12 H 2.658594 0.000000 13 H 4.590139 2.495512 0.000000 14 H 1.084583 3.719942 5.569826 0.000000 15 O 2.096688 4.031749 5.570988 2.160093 0.000000 16 O 4.151343 5.292866 5.722822 4.319688 2.613094 17 S 3.111949 4.873099 5.853898 3.053643 1.451678 18 H 2.696106 4.935452 6.014848 2.101274 2.772198 19 H 1.083227 2.462935 4.776567 1.811525 2.517953 16 17 18 19 16 O 0.000000 17 S 1.425907 0.000000 18 H 3.623059 2.543691 0.000000 19 H 4.798901 3.801802 3.720493 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 -2.518145 -1.166393 -0.231174 2 6 0 -1.431828 -1.400301 0.542505 3 6 0 -0.490048 -0.336579 0.881609 4 6 0 -0.759863 0.997991 0.354306 5 6 0 -1.930488 1.176007 -0.499152 6 6 0 -2.776063 0.153913 -0.768472 7 1 0 0.907693 -1.634565 1.866657 8 1 0 -3.224720 -1.959491 -0.476310 9 1 0 -1.222756 -2.392528 0.941235 10 6 0 0.678429 -0.626671 1.544426 11 6 0 0.134523 2.019353 0.528051 12 1 0 -2.100685 2.174432 -0.903004 13 1 0 -3.657556 0.286400 -1.391945 14 1 0 0.887612 2.039437 1.308290 15 8 0 1.766665 1.131584 -0.443587 16 8 0 1.812608 -1.379769 -1.164183 17 16 0 2.063731 -0.281116 -0.290620 18 1 0 1.247760 0.120463 2.084941 19 1 0 0.069651 2.945278 -0.030372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577235 0.8113687 0.6897736 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 341.1273315491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002504 0.000217 -0.002021 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540775501423E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079530 0.000101369 0.000073138 2 6 -0.000119346 0.000022872 -0.000087186 3 6 0.000429691 0.000111159 0.000214424 4 6 0.000279607 -0.000318882 0.000106796 5 6 -0.000124233 0.000056930 -0.000127204 6 6 0.000043899 -0.000148519 -0.000011417 7 1 0.000009548 0.000004517 -0.000006338 8 1 -0.000002379 0.000000612 0.000001993 9 1 -0.000002600 -0.000002494 0.000004870 10 6 -0.000422121 0.000077291 0.000041280 11 6 -0.000626840 -0.000046961 0.000209026 12 1 0.000000385 -0.000000394 -0.000002298 13 1 -0.000002307 -0.000001633 0.000003642 14 1 0.000025254 -0.000015195 -0.000052810 15 8 0.000178688 0.000667705 -0.000010124 16 8 0.000003830 -0.000001434 0.000011257 17 16 0.000034758 -0.000619008 -0.000212331 18 1 0.000051290 -0.000007131 -0.000061781 19 1 0.000163346 0.000119197 -0.000094938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667705 RMS 0.000193308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000618428 RMS 0.000142625 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.12635 0.00297 0.00854 0.00926 0.01151 Eigenvalues --- 0.01311 0.01705 0.02190 0.02299 0.02353 Eigenvalues --- 0.02499 0.02747 0.03035 0.03255 0.04768 Eigenvalues --- 0.05091 0.06749 0.07468 0.07645 0.09307 Eigenvalues --- 0.10219 0.10803 0.10859 0.10954 0.11190 Eigenvalues --- 0.11280 0.14587 0.14853 0.14959 0.16580 Eigenvalues --- 0.16848 0.20884 0.25857 0.26288 0.26357 Eigenvalues --- 0.26800 0.27421 0.27504 0.27917 0.28093 Eigenvalues --- 0.31340 0.40489 0.41653 0.43891 0.46117 Eigenvalues --- 0.50370 0.61468 0.62737 0.65050 0.69888 Eigenvalues --- 0.79327 Eigenvectors required to have negative eigenvalues: R16 R18 D20 D26 A27 1 -0.56376 0.28022 0.27776 -0.22650 0.22470 R7 D18 A28 D29 R9 1 0.22422 0.21365 -0.21074 -0.20567 0.16167 RFO step: Lambda0=8.419585919D-06 Lambda=-1.56989849D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01087359 RMS(Int)= 0.00005707 Iteration 2 RMS(Cart)= 0.00006392 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00009 0.00000 0.00029 0.00029 2.55902 R2 2.73744 -0.00006 0.00000 -0.00013 -0.00012 2.73732 R3 2.06001 0.00000 0.00000 0.00003 0.00003 2.06005 R4 2.76019 -0.00009 0.00000 -0.00071 -0.00071 2.75948 R5 2.05903 0.00000 0.00000 0.00008 0.00008 2.05911 R6 2.75921 -0.00029 0.00000 0.00041 0.00041 2.75962 R7 2.59713 0.00029 0.00000 0.00090 0.00090 2.59803 R8 2.75825 -0.00013 0.00000 -0.00009 -0.00009 2.75816 R9 2.58644 0.00025 0.00000 -0.00070 -0.00070 2.58574 R10 2.55792 0.00011 0.00000 0.00015 0.00015 2.55807 R11 2.06051 0.00000 0.00000 -0.00001 -0.00001 2.06050 R12 2.05564 0.00000 0.00000 0.00012 0.00012 2.05575 R13 2.04601 0.00000 0.00000 0.00016 0.00016 2.04617 R14 2.04798 0.00000 0.00000 0.00033 0.00033 2.04831 R15 2.04956 0.00002 0.00000 0.00021 0.00021 2.04977 R16 3.96217 -0.00029 0.00000 0.02779 0.02779 3.98995 R17 2.04700 0.00006 0.00000 -0.00016 -0.00016 2.04684 R18 2.74327 0.00062 0.00000 0.00196 0.00196 2.74523 R19 2.69457 0.00001 0.00000 0.00053 0.00053 2.69510 A1 2.10858 -0.00002 0.00000 0.00010 0.00009 2.10867 A2 2.12096 0.00001 0.00000 -0.00012 -0.00011 2.12084 A3 2.05364 0.00001 0.00000 0.00002 0.00002 2.05365 A4 2.12251 -0.00007 0.00000 -0.00040 -0.00041 2.12210 A5 2.11806 0.00003 0.00000 -0.00002 -0.00002 2.11805 A6 2.04261 0.00003 0.00000 0.00042 0.00043 2.04304 A7 2.05178 0.00009 0.00000 0.00055 0.00054 2.05232 A8 2.10185 0.00019 0.00000 0.00084 0.00085 2.10270 A9 2.12258 -0.00028 0.00000 -0.00119 -0.00119 2.12139 A10 2.06105 0.00006 0.00000 -0.00004 -0.00006 2.06099 A11 2.11236 -0.00029 0.00000 -0.00037 -0.00037 2.11199 A12 2.10285 0.00023 0.00000 0.00123 0.00123 2.10408 A13 2.12381 -0.00005 0.00000 -0.00029 -0.00030 2.12352 A14 2.04141 0.00002 0.00000 0.00010 0.00011 2.04152 A15 2.11791 0.00003 0.00000 0.00020 0.00021 2.11811 A16 2.09810 -0.00001 0.00000 0.00031 0.00031 2.09841 A17 2.05768 0.00000 0.00000 -0.00012 -0.00012 2.05756 A18 2.12738 0.00001 0.00000 -0.00019 -0.00019 2.12719 A19 2.11772 -0.00001 0.00000 -0.00020 -0.00020 2.11752 A20 2.14321 -0.00002 0.00000 -0.00098 -0.00098 2.14223 A21 1.96285 0.00000 0.00000 0.00001 0.00001 1.96286 A22 2.16383 -0.00003 0.00000 0.00052 0.00047 2.16430 A23 1.70509 -0.00033 0.00000 -0.00382 -0.00382 1.70127 A24 2.13329 -0.00001 0.00000 0.00094 0.00093 2.13422 A25 1.37016 0.00001 0.00000 -0.01654 -0.01654 1.35362 A26 1.97862 0.00003 0.00000 -0.00108 -0.00103 1.97759 A27 1.74127 0.00040 0.00000 0.01738 0.01736 1.75863 A28 2.12059 -0.00055 0.00000 -0.00709 -0.00709 2.11350 A29 2.27734 -0.00002 0.00000 -0.00202 -0.00202 2.27532 D1 0.01473 0.00002 0.00000 0.00020 0.00020 0.01492 D2 -3.12845 0.00002 0.00000 0.00129 0.00129 -3.12716 D3 -3.13229 0.00000 0.00000 -0.00018 -0.00018 -3.13247 D4 0.00772 0.00001 0.00000 0.00091 0.00091 0.00863 D5 -0.00262 0.00000 0.00000 0.00277 0.00276 0.00014 D6 3.13167 -0.00001 0.00000 0.00256 0.00256 3.13423 D7 -3.13899 0.00001 0.00000 0.00313 0.00312 -3.13587 D8 -0.00470 0.00000 0.00000 0.00292 0.00292 -0.00178 D9 -0.00056 -0.00001 0.00000 -0.00709 -0.00709 -0.00765 D10 -3.01758 0.00005 0.00000 -0.00877 -0.00877 -3.02635 D11 -3.14064 -0.00002 0.00000 -0.00813 -0.00813 3.13441 D12 0.12553 0.00004 0.00000 -0.00982 -0.00982 0.11572 D13 -0.02429 -0.00001 0.00000 0.01087 0.01088 -0.01342 D14 -3.04021 0.00000 0.00000 0.00332 0.00332 -3.03689 D15 2.99115 -0.00003 0.00000 0.01274 0.01274 3.00388 D16 -0.02477 -0.00002 0.00000 0.00518 0.00518 -0.01959 D17 -0.04659 -0.00003 0.00000 -0.00465 -0.00465 -0.05124 D18 -2.79718 0.00005 0.00000 -0.00097 -0.00097 -2.79815 D19 -3.05847 0.00001 0.00000 -0.00654 -0.00653 -3.06500 D20 0.47413 0.00009 0.00000 -0.00286 -0.00285 0.47128 D21 0.03712 0.00002 0.00000 -0.00843 -0.00843 0.02870 D22 -3.11572 0.00002 0.00000 -0.00698 -0.00698 -3.12270 D23 3.05375 -0.00003 0.00000 -0.00103 -0.00103 3.05272 D24 -0.09909 -0.00003 0.00000 0.00042 0.00042 -0.09867 D25 -0.38236 -0.00005 0.00000 0.02055 0.02055 -0.36180 D26 1.03639 -0.00025 0.00000 -0.00191 -0.00191 1.03448 D27 2.89885 0.00000 0.00000 0.01706 0.01706 2.91590 D28 2.88791 -0.00002 0.00000 0.01291 0.01291 2.90082 D29 -1.97653 -0.00023 0.00000 -0.00955 -0.00956 -1.98608 D30 -0.11407 0.00003 0.00000 0.00941 0.00942 -0.10466 D31 -0.02384 -0.00001 0.00000 0.00152 0.00152 -0.02232 D32 3.12535 0.00000 0.00000 0.00173 0.00173 3.12708 D33 3.12950 -0.00001 0.00000 0.00001 0.00001 3.12951 D34 -0.00450 0.00000 0.00000 0.00022 0.00022 -0.00428 D35 -0.69484 -0.00004 0.00000 -0.00809 -0.00813 -0.70297 D36 1.45596 -0.00002 0.00000 -0.00744 -0.00734 1.44862 D37 -2.87130 -0.00004 0.00000 -0.01286 -0.01292 -2.88422 D38 1.77865 0.00000 0.00000 0.00959 0.00959 1.78824 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.033759 0.001800 NO RMS Displacement 0.010877 0.001200 NO Predicted change in Energy=-3.642651D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569179 -1.048821 0.305960 2 6 0 1.503592 -1.372940 -0.464276 3 6 0 0.518041 -0.373215 -0.866251 4 6 0 0.714718 0.996355 -0.399184 5 6 0 1.869071 1.273730 0.449835 6 6 0 2.759549 0.307897 0.776389 7 1 0 -0.797734 -1.779482 -1.815755 8 1 0 3.308750 -1.794406 0.598398 9 1 0 1.344694 -2.393342 -0.811885 10 6 0 -0.624182 -0.748812 -1.532869 11 6 0 -0.226607 1.962078 -0.630643 12 1 0 1.988345 2.298392 0.803027 13 1 0 3.628268 0.513771 1.397981 14 1 0 -0.981086 1.900007 -1.407472 15 8 0 -1.832997 1.025106 0.369143 16 8 0 -1.756484 -1.457325 1.181440 17 16 0 -2.050241 -0.407282 0.262134 18 1 0 -1.218748 -0.053909 -2.114659 19 1 0 -0.207189 2.921190 -0.127726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354175 0.000000 3 C 2.457171 1.460255 0.000000 4 C 2.849386 2.498024 1.460328 0.000000 5 C 2.430041 2.823834 2.503955 1.459554 0.000000 6 C 1.448526 2.437599 2.861213 2.457088 1.353671 7 H 4.046188 2.699606 2.147186 3.464024 4.644012 8 H 1.090129 2.136704 3.457317 3.938594 3.392375 9 H 2.134637 1.089633 2.183397 3.472354 3.913352 10 C 3.697141 2.461473 1.374818 2.474572 3.773341 11 C 4.214162 3.760800 2.462439 1.368315 2.456241 12 H 3.433407 3.914042 3.476459 2.182369 1.090368 13 H 2.180797 3.397342 3.948039 3.457089 2.138059 14 H 4.922989 4.216092 2.776300 2.170020 3.459076 15 O 4.866654 4.192617 3.001479 2.661203 3.711284 16 O 4.432234 3.652889 3.246813 3.824364 4.597668 17 S 4.663961 3.753651 2.805438 3.170574 4.268728 18 H 4.604089 3.445975 2.162618 2.790018 4.227751 19 H 4.863876 4.634608 3.453184 2.151416 2.712665 6 7 8 9 10 6 C 0.000000 7 H 4.871409 0.000000 8 H 2.180133 4.763566 0.000000 9 H 3.438186 2.444294 2.491011 0.000000 10 C 4.230714 1.082786 4.593857 2.664727 0.000000 11 C 3.692314 3.966100 5.302873 4.633737 2.884615 12 H 2.134839 5.590108 4.305385 5.003459 4.644045 13 H 1.087858 5.930987 2.463556 4.306917 5.316703 14 H 4.614805 3.706610 6.006239 4.919027 2.675696 15 O 4.666017 3.702873 5.868540 4.814388 2.868043 16 O 4.865658 3.163252 5.109810 3.803522 3.025157 17 S 4.889787 2.787352 5.545806 4.077197 2.317827 18 H 4.931116 1.801167 5.557720 3.706940 1.083919 19 H 4.055645 5.029364 5.926713 5.578590 3.951863 11 12 13 14 15 11 C 0.000000 12 H 2.659798 0.000000 13 H 4.590531 2.495635 0.000000 14 H 1.084692 3.723243 5.571209 0.000000 15 O 2.111392 4.051193 5.580805 2.155821 0.000000 16 O 4.161308 5.317175 5.738264 4.309917 2.613072 17 S 3.120346 4.891156 5.863784 3.042081 1.452715 18 H 2.692740 4.932713 6.012859 2.091502 2.776842 19 H 1.083143 2.464659 4.778512 1.810934 2.546618 16 17 18 19 16 O 0.000000 17 S 1.426186 0.000000 18 H 3.622569 2.542715 0.000000 19 H 4.825518 3.824598 3.717844 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 -2.510103 -1.179034 -0.228514 2 6 0 -1.418166 -1.404403 0.540039 3 6 0 -0.486163 -0.332247 0.877970 4 6 0 -0.766388 0.999453 0.348249 5 6 0 -1.945270 1.169339 -0.495360 6 6 0 -2.783342 0.140039 -0.761069 7 1 0 0.919424 -1.613843 1.874087 8 1 0 -3.209637 -1.978532 -0.473129 9 1 0 -1.197046 -2.395912 0.934140 10 6 0 0.683905 -0.609735 1.544354 11 6 0 0.121252 2.026826 0.518209 12 1 0 -2.127147 2.167052 -0.895852 13 1 0 -3.670139 0.265883 -1.378474 14 1 0 0.887770 2.045591 1.285447 15 8 0 1.765670 1.133685 -0.459628 16 8 0 1.820429 -1.386063 -1.149565 17 16 0 2.065469 -0.277210 -0.286775 18 1 0 1.245214 0.145297 2.082628 19 1 0 0.040908 2.957425 -0.030176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589695 0.8112853 0.6881260 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 341.0646631960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002675 -0.000376 -0.002185 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.539763396739E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.000121556 -0.000125634 -0.000066980 2 6 0.000143906 -0.000051517 0.000103374 3 6 -0.000369698 -0.000141372 -0.000093365 4 6 -0.000166301 0.000461237 -0.000423753 5 6 0.000124335 -0.000070378 0.000166723 6 6 -0.000042117 0.000198052 -0.000007753 7 1 0.000004475 -0.000042199 -0.000005116 8 1 0.000005922 -0.000000530 -0.000010374 9 1 0.000020413 0.000008868 -0.000035616 10 6 0.000456734 -0.000029675 -0.000087316 11 6 0.000167982 -0.000219038 0.000000058 12 1 -0.000004649 -0.000004496 0.000012983 13 1 0.000001080 0.000003380 -0.000007788 14 1 0.000155919 0.000129307 -0.000087112 15 8 -0.000052642 -0.000787800 -0.000097743 16 8 0.000024856 0.000000856 0.000010661 17 16 -0.000297963 0.000794132 0.000485197 18 1 0.000012137 -0.000001287 -0.000052991 19 1 -0.000062833 -0.000121908 0.000196910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794132 RMS 0.000219198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001557518 RMS 0.000300410 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.15862 0.00716 0.00909 0.01078 0.01200 Eigenvalues --- 0.01535 0.01906 0.02221 0.02279 0.02429 Eigenvalues --- 0.02475 0.02752 0.03034 0.03268 0.04767 Eigenvalues --- 0.05161 0.06801 0.07489 0.07707 0.09311 Eigenvalues --- 0.10223 0.10808 0.10863 0.10954 0.11190 Eigenvalues --- 0.11280 0.14592 0.14931 0.15013 0.16615 Eigenvalues --- 0.17751 0.20929 0.25857 0.26288 0.26357 Eigenvalues --- 0.26800 0.27421 0.27509 0.27920 0.28093 Eigenvalues --- 0.31341 0.40527 0.41652 0.43918 0.46180 Eigenvalues --- 0.50350 0.61546 0.62736 0.65065 0.69905 Eigenvalues --- 0.79525 Eigenvectors required to have negative eigenvalues: R16 R18 D20 R7 A28 1 -0.63880 0.27695 0.24475 0.21369 -0.20965 D26 D18 A27 D29 R9 1 -0.19976 0.18472 0.18179 -0.16701 0.16317 RFO step: Lambda0=1.947929718D-05 Lambda=-4.10681684D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754854 RMS(Int)= 0.00002742 Iteration 2 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55902 -0.00013 0.00000 -0.00025 -0.00025 2.55877 R2 2.73732 0.00006 0.00000 0.00015 0.00015 2.73747 R3 2.06005 0.00000 0.00000 -0.00003 -0.00003 2.06001 R4 2.75948 0.00012 0.00000 0.00058 0.00058 2.76006 R5 2.05911 0.00000 0.00000 -0.00007 -0.00007 2.05904 R6 2.75962 0.00036 0.00000 -0.00019 -0.00019 2.75943 R7 2.59803 -0.00030 0.00000 -0.00088 -0.00088 2.59715 R8 2.75816 0.00015 0.00000 0.00007 0.00007 2.75823 R9 2.58574 -0.00019 0.00000 0.00048 0.00048 2.58622 R10 2.55807 -0.00015 0.00000 -0.00012 -0.00012 2.55795 R11 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05575 0.00000 0.00000 -0.00009 -0.00009 2.05567 R13 2.04617 0.00004 0.00000 -0.00015 -0.00015 2.04602 R14 2.04831 0.00002 0.00000 -0.00037 -0.00037 2.04794 R15 2.04977 -0.00005 0.00000 -0.00023 -0.00023 2.04954 R16 3.98995 0.00043 0.00000 -0.01946 -0.01946 3.97050 R17 2.04684 -0.00002 0.00000 0.00029 0.00029 2.04713 R18 2.74523 -0.00078 0.00000 -0.00141 -0.00141 2.74382 R19 2.69510 0.00001 0.00000 -0.00056 -0.00056 2.69454 A1 2.10867 0.00002 0.00000 -0.00006 -0.00006 2.10862 A2 2.12084 -0.00001 0.00000 0.00010 0.00010 2.12095 A3 2.05365 0.00000 0.00000 -0.00004 -0.00004 2.05361 A4 2.12210 0.00008 0.00000 0.00021 0.00021 2.12230 A5 2.11805 -0.00004 0.00000 0.00010 0.00010 2.11815 A6 2.04304 -0.00004 0.00000 -0.00031 -0.00031 2.04273 A7 2.05232 -0.00007 0.00000 -0.00026 -0.00027 2.05206 A8 2.10270 -0.00028 0.00000 -0.00045 -0.00045 2.10225 A9 2.12139 0.00037 0.00000 0.00065 0.00066 2.12205 A10 2.06099 -0.00013 0.00000 -0.00004 -0.00005 2.06094 A11 2.11199 0.00067 0.00000 0.00030 0.00030 2.11229 A12 2.10408 -0.00053 0.00000 -0.00083 -0.00083 2.10325 A13 2.12352 0.00010 0.00000 0.00023 0.00023 2.12375 A14 2.04152 -0.00005 0.00000 -0.00007 -0.00007 2.04145 A15 2.11811 -0.00006 0.00000 -0.00017 -0.00017 2.11794 A16 2.09841 0.00001 0.00000 -0.00017 -0.00017 2.09824 A17 2.05756 0.00000 0.00000 0.00004 0.00004 2.05760 A18 2.12719 -0.00001 0.00000 0.00013 0.00013 2.12732 A19 2.11752 -0.00003 0.00000 0.00026 0.00026 2.11778 A20 2.14223 0.00001 0.00000 0.00090 0.00090 2.14313 A21 1.96286 0.00000 0.00000 0.00011 0.00011 1.96297 A22 2.16430 0.00010 0.00000 -0.00017 -0.00020 2.16411 A23 1.70127 0.00103 0.00000 0.00339 0.00339 1.70466 A24 2.13422 -0.00017 0.00000 -0.00125 -0.00126 2.13296 A25 1.35362 0.00010 0.00000 0.01214 0.01215 1.36576 A26 1.97759 0.00004 0.00000 0.00090 0.00093 1.97852 A27 1.75863 -0.00092 0.00000 -0.01135 -0.01135 1.74728 A28 2.11350 0.00156 0.00000 0.00496 0.00496 2.11846 A29 2.27532 -0.00004 0.00000 0.00166 0.00166 2.27698 D1 0.01492 -0.00004 0.00000 -0.00014 -0.00014 0.01479 D2 -3.12716 -0.00010 0.00000 -0.00111 -0.00111 -3.12827 D3 -3.13247 0.00002 0.00000 0.00021 0.00021 -3.13226 D4 0.00863 -0.00004 0.00000 -0.00077 -0.00077 0.00786 D5 0.00014 0.00003 0.00000 -0.00165 -0.00165 -0.00150 D6 3.13423 0.00004 0.00000 -0.00151 -0.00151 3.13272 D7 -3.13587 -0.00003 0.00000 -0.00197 -0.00198 -3.13784 D8 -0.00178 -0.00002 0.00000 -0.00184 -0.00184 -0.00362 D9 -0.00765 0.00000 0.00000 0.00453 0.00453 -0.00313 D10 -3.02635 -0.00017 0.00000 0.00503 0.00503 -3.02132 D11 3.13441 0.00005 0.00000 0.00546 0.00546 3.13987 D12 0.11572 -0.00011 0.00000 0.00596 0.00596 0.12168 D13 -0.01342 0.00006 0.00000 -0.00703 -0.00703 -0.02045 D14 -3.03689 0.00005 0.00000 -0.00151 -0.00151 -3.03840 D15 3.00388 0.00018 0.00000 -0.00763 -0.00763 2.99625 D16 -0.01959 0.00017 0.00000 -0.00211 -0.00211 -0.02169 D17 -0.05124 0.00007 0.00000 0.00392 0.00392 -0.04732 D18 -2.79815 0.00011 0.00000 -0.00009 -0.00009 -2.79824 D19 -3.06500 -0.00007 0.00000 0.00452 0.00452 -3.06048 D20 0.47128 -0.00003 0.00000 0.00051 0.00051 0.47179 D21 0.02870 -0.00007 0.00000 0.00558 0.00558 0.03428 D22 -3.12270 -0.00004 0.00000 0.00456 0.00456 -3.11814 D23 3.05272 0.00003 0.00000 0.00016 0.00017 3.05289 D24 -0.09867 0.00005 0.00000 -0.00086 -0.00086 -0.09953 D25 -0.36180 -0.00012 0.00000 -0.01524 -0.01524 -0.37704 D26 1.03448 0.00069 0.00000 0.00165 0.00165 1.03613 D27 2.91590 0.00023 0.00000 -0.01035 -0.01035 2.90556 D28 2.90082 -0.00016 0.00000 -0.00964 -0.00964 2.89118 D29 -1.98608 0.00065 0.00000 0.00726 0.00726 -1.97883 D30 -0.10466 0.00018 0.00000 -0.00474 -0.00474 -0.10940 D31 -0.02232 0.00003 0.00000 -0.00119 -0.00119 -0.02351 D32 3.12708 0.00002 0.00000 -0.00133 -0.00133 3.12575 D33 3.12951 0.00000 0.00000 -0.00012 -0.00012 3.12939 D34 -0.00428 -0.00001 0.00000 -0.00026 -0.00026 -0.00454 D35 -0.70297 0.00009 0.00000 0.00549 0.00547 -0.69750 D36 1.44862 0.00001 0.00000 0.00487 0.00492 1.45353 D37 -2.88422 0.00021 0.00000 0.00905 0.00902 -2.87520 D38 1.78824 -0.00004 0.00000 -0.00682 -0.00682 1.78142 Item Value Threshold Converged? Maximum Force 0.001558 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.023936 0.001800 NO RMS Displacement 0.007546 0.001200 NO Predicted change in Energy=-1.082441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570916 -1.048992 0.302905 2 6 0 1.507306 -1.373173 -0.469803 3 6 0 0.519042 -0.374735 -0.869420 4 6 0 0.714450 0.994678 -0.401676 5 6 0 1.865024 1.271320 0.452755 6 6 0 2.756867 0.306591 0.778583 7 1 0 -0.797384 -1.783902 -1.812957 8 1 0 3.312397 -1.793450 0.593310 9 1 0 1.352144 -2.392441 -0.822275 10 6 0 -0.623440 -0.752465 -1.533427 11 6 0 -0.227962 1.959979 -0.631982 12 1 0 1.980902 2.294999 0.809915 13 1 0 3.623383 0.512351 1.403201 14 1 0 -0.974097 1.903939 -1.417115 15 8 0 -1.828558 1.032628 0.364372 16 8 0 -1.756685 -1.444659 1.192802 17 16 0 -2.050860 -0.399049 0.269045 18 1 0 -1.221203 -0.059545 -2.113946 19 1 0 -0.213303 2.914916 -0.120700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354044 0.000000 3 C 2.457469 1.460561 0.000000 4 C 2.849472 2.497995 1.460226 0.000000 5 C 2.429936 2.823547 2.503860 1.459591 0.000000 6 C 1.448604 2.437514 2.861465 2.457223 1.353607 7 H 4.045047 2.698955 2.146856 3.463793 4.642871 8 H 1.090113 2.136631 3.457624 3.938652 3.392264 9 H 2.134546 1.089596 2.183442 3.472194 3.913041 10 C 3.696479 2.461027 1.374355 2.474534 3.772676 11 C 4.214456 3.761297 2.462779 1.368571 2.455911 12 H 3.433287 3.913752 3.476303 2.182359 1.090371 13 H 2.180856 3.397223 3.948248 3.457183 2.138038 14 H 4.923961 4.218320 2.778810 2.170038 3.457923 15 O 4.867473 4.196631 3.002356 2.656154 3.702342 16 O 4.435831 3.663741 3.252142 3.820893 4.587046 17 S 4.667374 3.762361 2.810888 3.168482 4.261225 18 H 4.604382 3.445807 2.162554 2.791058 4.228942 19 H 4.862498 4.633581 3.452349 2.151043 2.711033 6 7 8 9 10 6 C 0.000000 7 H 4.870210 0.000000 8 H 2.180163 4.762406 0.000000 9 H 3.438134 2.443817 2.491036 0.000000 10 C 4.230068 1.082707 4.593198 2.664243 0.000000 11 C 3.692234 3.966810 5.303179 4.634275 2.885543 12 H 2.134683 5.588896 4.305254 5.003147 4.643371 13 H 1.087812 5.929556 2.463606 4.306865 5.315924 14 H 4.614402 3.713231 6.007205 4.921799 2.681971 15 O 4.660990 3.706335 5.870991 4.822457 2.870629 16 O 4.859075 3.173315 5.116310 3.824087 3.032441 17 S 4.885878 2.797097 5.551038 4.092068 2.326228 18 H 4.932121 1.801006 5.557804 3.705797 1.083725 19 H 4.053885 5.028297 5.925291 5.577712 3.951417 11 12 13 14 15 11 C 0.000000 12 H 2.659020 0.000000 13 H 4.590257 2.495509 0.000000 14 H 1.084570 3.720835 5.570235 0.000000 15 O 2.101096 4.037830 5.574362 2.159393 0.000000 16 O 4.154321 5.301056 5.728812 4.317084 2.613123 17 S 3.114453 4.879092 5.857815 3.050624 1.451967 18 H 2.694665 4.934198 6.013933 2.098071 2.775569 19 H 1.083296 2.462697 4.776479 1.811512 2.527321 16 17 18 19 16 O 0.000000 17 S 1.425891 0.000000 18 H 3.624895 2.546024 0.000000 19 H 4.807620 3.809315 3.719719 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 -2.516158 -1.169951 -0.231453 2 6 0 -1.428609 -1.401720 0.541176 3 6 0 -0.489848 -0.335590 0.880781 4 6 0 -0.762018 0.998299 0.352648 5 6 0 -1.934803 1.174284 -0.498239 6 6 0 -2.778246 0.150260 -0.766995 7 1 0 0.909013 -1.628505 1.871008 8 1 0 -3.220639 -1.964766 -0.477059 9 1 0 -1.216278 -2.393839 0.938461 10 6 0 0.678086 -0.621793 1.546266 11 6 0 0.130847 2.021027 0.525291 12 1 0 -2.108188 2.172624 -0.900937 13 1 0 -3.661146 0.281108 -1.388847 14 1 0 0.887430 2.040827 1.302132 15 8 0 1.766963 1.132256 -0.448268 16 8 0 1.816270 -1.381643 -1.159813 17 16 0 2.065190 -0.279866 -0.289588 18 1 0 1.244932 0.127791 2.085961 19 1 0 0.060461 2.948804 -0.029513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575938 0.8108633 0.6890545 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 341.0749166412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001949 0.000426 0.001568 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540830170877E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006824 0.000010005 0.000010265 2 6 -0.000013480 0.000002478 -0.000008038 3 6 0.000013454 0.000000378 0.000019765 4 6 0.000030356 -0.000022989 -0.000010845 5 6 -0.000012133 0.000011780 -0.000011913 6 6 0.000004789 -0.000015271 -0.000003745 7 1 -0.000010014 0.000009588 0.000016186 8 1 0.000000319 0.000000105 -0.000000934 9 1 0.000002522 0.000000794 -0.000002758 10 6 -0.000055354 0.000019222 0.000050903 11 6 -0.000082338 0.000001826 0.000038886 12 1 -0.000000723 -0.000000571 0.000001736 13 1 -0.000001215 -0.000000087 0.000002214 14 1 0.000017860 -0.000000824 -0.000013256 15 8 0.000031900 0.000031916 -0.000022270 16 8 0.000000956 0.000002318 -0.000006874 17 16 0.000050704 -0.000038277 -0.000069713 18 1 0.000000133 -0.000009502 0.000009173 19 1 0.000015438 -0.000002890 0.000001218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082338 RMS 0.000023148 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 0.000254011 RMS 0.000053764 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14455 0.00647 0.00907 0.01074 0.01193 Eigenvalues --- 0.01567 0.01935 0.02226 0.02294 0.02448 Eigenvalues --- 0.02553 0.02748 0.03033 0.03245 0.04756 Eigenvalues --- 0.05161 0.06756 0.07493 0.07711 0.09301 Eigenvalues --- 0.10224 0.10816 0.10888 0.10956 0.11193 Eigenvalues --- 0.11280 0.14605 0.14933 0.15019 0.16617 Eigenvalues --- 0.17801 0.20916 0.25856 0.26288 0.26357 Eigenvalues --- 0.26801 0.27420 0.27506 0.27924 0.28093 Eigenvalues --- 0.31344 0.40531 0.41644 0.43922 0.46188 Eigenvalues --- 0.50347 0.61525 0.62737 0.65070 0.69906 Eigenvalues --- 0.79582 Eigenvectors required to have negative eigenvalues: R16 R18 D20 R7 D26 1 -0.64707 0.26871 0.24736 0.21017 -0.19830 A28 D18 R9 A27 D29 1 -0.19243 0.18728 0.16102 0.15862 -0.15327 RFO step: Lambda0=6.388250732D-07 Lambda=-6.26460178D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056634 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 0.00001 0.00000 -0.00003 -0.00003 2.55874 R2 2.73747 0.00000 0.00000 0.00006 0.00006 2.73752 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76006 -0.00001 0.00000 0.00004 0.00004 2.76010 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75943 -0.00005 0.00000 0.00017 0.00017 2.75960 R7 2.59715 0.00001 0.00000 -0.00010 -0.00010 2.59706 R8 2.75823 -0.00002 0.00000 0.00013 0.00013 2.75835 R9 2.58622 -0.00002 0.00000 -0.00024 -0.00024 2.58599 R10 2.55795 0.00001 0.00000 -0.00005 -0.00005 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 R13 2.04602 -0.00001 0.00000 0.00000 0.00000 2.04602 R14 2.04794 -0.00001 0.00000 0.00000 0.00000 2.04795 R15 2.04954 0.00000 0.00000 -0.00008 -0.00008 2.04946 R16 3.97050 -0.00011 0.00000 0.00293 0.00293 3.97343 R17 2.04713 0.00000 0.00000 -0.00004 -0.00004 2.04710 R18 2.74382 0.00003 0.00000 -0.00027 -0.00027 2.74355 R19 2.69454 -0.00001 0.00000 -0.00001 -0.00001 2.69453 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 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05360 A4 2.12230 -0.00002 0.00000 0.00002 0.00002 2.12232 A5 2.11815 0.00001 0.00000 0.00000 0.00000 2.11815 A6 2.04273 0.00001 0.00000 -0.00002 -0.00002 2.04271 A7 2.05206 0.00001 0.00000 0.00000 0.00000 2.05206 A8 2.10225 0.00005 0.00000 -0.00003 -0.00003 2.10222 A9 2.12205 -0.00006 0.00000 0.00003 0.00003 2.12208 A10 2.06094 0.00002 0.00000 -0.00007 -0.00007 2.06086 A11 2.11229 -0.00010 0.00000 0.00017 0.00017 2.11245 A12 2.10325 0.00008 0.00000 -0.00009 -0.00009 2.10316 A13 2.12375 -0.00002 0.00000 0.00003 0.00003 2.12377 A14 2.04145 0.00001 0.00000 -0.00004 -0.00004 2.04141 A15 2.11794 0.00001 0.00000 0.00001 0.00001 2.11795 A16 2.09824 0.00000 0.00000 0.00003 0.00003 2.09827 A17 2.05760 0.00000 0.00000 -0.00003 -0.00003 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11778 0.00001 0.00000 0.00005 0.00005 2.11783 A20 2.14313 0.00001 0.00000 0.00003 0.00003 2.14316 A21 1.96297 0.00000 0.00000 0.00001 0.00001 1.96298 A22 2.16411 -0.00001 0.00000 0.00007 0.00007 2.16418 A23 1.70466 -0.00020 0.00000 -0.00041 -0.00041 1.70425 A24 2.13296 0.00000 0.00000 -0.00007 -0.00007 2.13289 A25 1.36576 0.00000 0.00000 -0.00090 -0.00090 1.36486 A26 1.97852 0.00001 0.00000 0.00010 0.00010 1.97862 A27 1.74728 0.00018 0.00000 0.00060 0.00060 1.74788 A28 2.11846 -0.00025 0.00000 -0.00012 -0.00012 2.11834 A29 2.27698 0.00001 0.00000 0.00010 0.00010 2.27708 D1 0.01479 0.00001 0.00000 -0.00003 -0.00003 0.01475 D2 -3.12827 0.00002 0.00000 -0.00008 -0.00008 -3.12835 D3 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13226 D4 0.00786 0.00001 0.00000 -0.00005 -0.00005 0.00782 D5 -0.00150 -0.00001 0.00000 -0.00002 -0.00002 -0.00152 D6 3.13272 -0.00001 0.00000 -0.00004 -0.00004 3.13269 D7 -3.13784 0.00000 0.00000 -0.00005 -0.00005 -3.13790 D8 -0.00362 0.00000 0.00000 -0.00007 -0.00007 -0.00369 D9 -0.00313 0.00001 0.00000 0.00003 0.00003 -0.00309 D10 -3.02132 0.00005 0.00000 -0.00004 -0.00004 -3.02136 D11 3.13987 0.00000 0.00000 0.00008 0.00008 3.13995 D12 0.12168 0.00004 0.00000 0.00000 0.00000 0.12168 D13 -0.02045 -0.00003 0.00000 0.00002 0.00002 -0.02043 D14 -3.03840 0.00000 0.00000 0.00003 0.00003 -3.03836 D15 2.99625 -0.00006 0.00000 0.00009 0.00009 2.99635 D16 -0.02169 -0.00004 0.00000 0.00011 0.00011 -0.02159 D17 -0.04732 0.00000 0.00000 0.00013 0.00013 -0.04719 D18 -2.79824 -0.00002 0.00000 -0.00014 -0.00014 -2.79838 D19 -3.06048 0.00003 0.00000 0.00006 0.00006 -3.06042 D20 0.47179 0.00001 0.00000 -0.00021 -0.00021 0.47157 D21 0.03428 0.00003 0.00000 -0.00007 -0.00007 0.03420 D22 -3.11814 0.00002 0.00000 -0.00001 -0.00001 -3.11815 D23 3.05289 -0.00001 0.00000 -0.00007 -0.00007 3.05282 D24 -0.09953 -0.00002 0.00000 0.00000 0.00000 -0.09953 D25 -0.37704 -0.00003 0.00000 0.00079 0.00079 -0.37626 D26 1.03613 -0.00016 0.00000 -0.00057 -0.00057 1.03556 D27 2.90556 -0.00008 0.00000 -0.00014 -0.00014 2.90542 D28 2.89118 0.00000 0.00000 0.00080 0.00080 2.89198 D29 -1.97883 -0.00013 0.00000 -0.00056 -0.00056 -1.97939 D30 -0.10940 -0.00005 0.00000 -0.00013 -0.00013 -0.10953 D31 -0.02351 -0.00001 0.00000 0.00007 0.00007 -0.02343 D32 3.12575 -0.00001 0.00000 0.00009 0.00009 3.12585 D33 3.12939 0.00000 0.00000 0.00000 0.00000 3.12939 D34 -0.00454 0.00000 0.00000 0.00002 0.00002 -0.00452 D35 -0.69750 -0.00003 0.00000 0.00006 0.00006 -0.69744 D36 1.45353 -0.00001 0.00000 0.00018 0.00018 1.45371 D37 -2.87520 -0.00003 0.00000 0.00009 0.00009 -2.87511 D38 1.78142 -0.00001 0.00000 0.00027 0.00027 1.78169 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy= 6.176230D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570803 -1.048944 0.303067 2 6 0 1.507130 -1.373100 -0.469532 3 6 0 0.518965 -0.374594 -0.869303 4 6 0 0.714596 0.994975 -0.401827 5 6 0 1.865354 1.271553 0.452492 6 6 0 2.756998 0.306732 0.778477 7 1 0 -0.797656 -1.783788 -1.812487 8 1 0 3.312196 -1.793448 0.593578 9 1 0 1.351829 -2.392402 -0.821859 10 6 0 -0.623514 -0.752313 -1.533218 11 6 0 -0.227501 1.960409 -0.632117 12 1 0 1.981428 2.295282 0.809448 13 1 0 3.623562 0.512436 1.403057 14 1 0 -0.974195 1.904211 -1.416649 15 8 0 -1.829201 1.031722 0.364488 16 8 0 -1.756988 -1.445791 1.191986 17 16 0 -2.051035 -0.399844 0.268577 18 1 0 -1.221302 -0.059428 -2.113756 19 1 0 -0.212530 2.915321 -0.120835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457486 1.460583 0.000000 4 C 2.849558 2.498093 1.460316 0.000000 5 C 2.429958 2.823586 2.503938 1.459657 0.000000 6 C 1.448634 2.437526 2.861499 2.457275 1.353579 7 H 4.045007 2.698932 2.146838 3.463869 4.642936 8 H 1.090113 2.136623 3.457645 3.938738 3.392269 9 H 2.134533 1.089601 2.183452 3.472292 3.913086 10 C 3.696430 2.460985 1.374304 2.474590 3.772736 11 C 4.214414 3.761338 2.462866 1.368446 2.455797 12 H 3.433312 3.913792 3.476383 2.182395 1.090372 13 H 2.180869 3.397222 3.948286 3.457244 2.138020 14 H 4.923978 4.218385 2.778861 2.169929 3.457887 15 O 4.867544 4.196411 3.002307 2.656970 3.703377 16 O 4.435926 3.663385 3.252128 3.821819 4.588264 17 S 4.667323 3.761990 2.810749 3.169176 4.262100 18 H 4.604371 3.445801 2.162526 2.791087 4.229016 19 H 4.862308 4.633505 3.452366 2.150872 2.710771 6 7 8 9 10 6 C 0.000000 7 H 4.870209 0.000000 8 H 2.180181 4.762366 0.000000 9 H 3.438153 2.443776 2.491033 0.000000 10 C 4.230056 1.082708 4.593151 2.664189 0.000000 11 C 3.692108 3.967034 5.303134 4.634356 2.885770 12 H 2.134666 5.588977 4.305259 5.003192 4.643451 13 H 1.087818 5.929548 2.463596 4.306867 5.315915 14 H 4.614361 3.713379 6.007233 4.921895 2.682104 15 O 4.661569 3.705455 5.870948 4.821929 2.870148 16 O 4.859876 3.171973 5.116208 3.823138 3.031899 17 S 4.886352 2.795905 5.550856 4.091311 2.325622 18 H 4.932135 1.801015 5.557795 3.705775 1.083727 19 H 4.053591 5.028487 5.925081 5.577686 3.951616 11 12 13 14 15 11 C 0.000000 12 H 2.658875 0.000000 13 H 4.590125 2.495499 0.000000 14 H 1.084529 3.720774 5.570203 0.000000 15 O 2.102647 4.039241 5.575026 2.159797 0.000000 16 O 4.155584 5.302613 5.729705 4.317436 2.613051 17 S 3.115658 4.880267 5.858358 3.050941 1.451823 18 H 2.694928 4.934294 6.013959 2.098308 2.775219 19 H 1.083277 2.462383 4.776161 1.811522 2.529251 16 17 18 19 16 O 0.000000 17 S 1.425886 0.000000 18 H 3.624485 2.545555 0.000000 19 H 4.809173 3.810783 3.720011 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 -2.515598 -1.170968 -0.231160 2 6 0 -1.427803 -1.401967 0.541320 3 6 0 -0.489616 -0.335218 0.880667 4 6 0 -0.762700 0.998539 0.352424 5 6 0 -1.935829 1.173645 -0.498284 6 6 0 -2.778611 0.149051 -0.766806 7 1 0 0.910148 -1.627206 1.870789 8 1 0 -3.219636 -1.966237 -0.476565 9 1 0 -1.214823 -2.393899 0.938736 10 6 0 0.678513 -0.620661 1.546031 11 6 0 0.129374 2.021859 0.524656 12 1 0 -2.109925 2.171830 -0.901059 13 1 0 -3.661679 0.279236 -1.388569 14 1 0 0.886584 2.042094 1.300817 15 8 0 1.766988 1.132287 -0.449000 16 8 0 1.817103 -1.382000 -1.158851 17 16 0 2.065435 -0.279532 -0.289342 18 1 0 1.245083 0.129320 2.085466 19 1 0 0.058184 2.949394 -0.030412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576041 0.8108025 0.6889003 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 341.0671837023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 -0.000004 -0.000181 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540825474155E-02 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 0.000005498 0.000007935 0.000006510 2 6 -0.000009040 0.000004114 -0.000006047 3 6 0.000020598 0.000009464 0.000013141 4 6 0.000039129 -0.000038307 0.000006190 5 6 -0.000010708 0.000004881 -0.000010436 6 6 0.000004628 -0.000012599 -0.000000195 7 1 0.000001640 -0.000000655 -0.000002388 8 1 0.000000194 0.000000226 -0.000000348 9 1 0.000000721 0.000000347 -0.000000769 10 6 -0.000022770 0.000000157 0.000002105 11 6 -0.000051292 0.000003320 0.000023189 12 1 -0.000000225 -0.000000147 0.000000279 13 1 -0.000000693 -0.000000283 0.000000667 14 1 0.000000389 0.000000500 -0.000009378 15 8 0.000010922 0.000053854 -0.000004598 16 8 0.000000802 -0.000002016 0.000000061 17 16 0.000002037 -0.000041670 -0.000008653 18 1 0.000001735 0.000000709 -0.000002109 19 1 0.000006436 0.000010171 -0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053854 RMS 0.000015269 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 0.000043211 RMS 0.000009028 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11816 0.00531 0.00907 0.01067 0.01187 Eigenvalues --- 0.01538 0.01843 0.02150 0.02291 0.02357 Eigenvalues --- 0.02650 0.02743 0.03032 0.03228 0.04753 Eigenvalues --- 0.05151 0.06728 0.07445 0.07672 0.09295 Eigenvalues --- 0.10220 0.10820 0.10944 0.11015 0.11211 Eigenvalues --- 0.11280 0.14615 0.14911 0.14979 0.16620 Eigenvalues --- 0.17375 0.20902 0.25856 0.26288 0.26357 Eigenvalues --- 0.26800 0.27419 0.27504 0.27922 0.28093 Eigenvalues --- 0.31339 0.40532 0.41639 0.43922 0.46188 Eigenvalues --- 0.50350 0.61553 0.62737 0.65056 0.69907 Eigenvalues --- 0.79688 Eigenvectors required to have negative eigenvalues: R16 D20 R18 D26 R7 1 -0.63633 0.26352 0.25445 -0.20793 0.20731 D18 A28 D25 R9 D29 1 0.20193 -0.16882 -0.15410 0.15073 -0.14991 RFO step: Lambda0=2.757506317D-08 Lambda=-3.67898035D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020020 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00001 0.00001 2.55874 R2 2.73752 -0.00001 0.00000 -0.00001 -0.00001 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 -0.00001 0.00000 -0.00001 -0.00001 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75960 -0.00002 0.00000 0.00000 0.00000 2.75960 R7 2.59706 0.00002 0.00000 -0.00002 -0.00002 2.59704 R8 2.75835 -0.00001 0.00000 -0.00002 -0.00002 2.75833 R9 2.58599 0.00004 0.00000 0.00004 0.00004 2.58603 R10 2.55789 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 0.00000 0.00000 2.04602 R14 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R15 2.04946 0.00001 0.00000 0.00003 0.00003 2.04949 R16 3.97343 -0.00002 0.00000 0.00025 0.00025 3.97368 R17 2.04710 0.00001 0.00000 0.00001 0.00001 2.04711 R18 2.74355 0.00004 0.00000 0.00005 0.00005 2.74360 R19 2.69453 0.00000 0.00000 -0.00002 -0.00002 2.69452 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04271 0.00000 0.00000 0.00001 0.00001 2.04272 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10222 0.00001 0.00000 0.00003 0.00003 2.10225 A9 2.12208 -0.00001 0.00000 -0.00001 -0.00001 2.12207 A10 2.06086 0.00000 0.00000 0.00002 0.00002 2.06088 A11 2.11245 -0.00001 0.00000 -0.00004 -0.00004 2.11242 A12 2.10316 0.00001 0.00000 0.00003 0.00003 2.10319 A13 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12376 A14 2.04141 0.00000 0.00000 0.00001 0.00001 2.04142 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00002 0.00002 2.11784 A20 2.14316 0.00000 0.00000 0.00001 0.00001 2.14317 A21 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A22 2.16418 0.00000 0.00000 -0.00003 -0.00003 2.16415 A23 1.70425 -0.00001 0.00000 0.00008 0.00008 1.70433 A24 2.13289 0.00000 0.00000 0.00003 0.00003 2.13292 A25 1.36486 0.00000 0.00000 -0.00019 -0.00019 1.36467 A26 1.97862 0.00000 0.00000 -0.00004 -0.00004 1.97859 A27 1.74788 0.00001 0.00000 0.00036 0.00036 1.74824 A28 2.11834 -0.00003 0.00000 -0.00014 -0.00014 2.11820 A29 2.27708 0.00000 0.00000 0.00003 0.00003 2.27712 D1 0.01475 0.00000 0.00000 0.00000 0.00000 0.01475 D2 -3.12835 0.00000 0.00000 0.00000 0.00000 -3.12835 D3 -3.13226 0.00000 0.00000 0.00001 0.00001 -3.13226 D4 0.00782 0.00000 0.00000 0.00001 0.00001 0.00783 D5 -0.00152 0.00000 0.00000 0.00006 0.00006 -0.00146 D6 3.13269 0.00000 0.00000 0.00006 0.00006 3.13275 D7 -3.13790 0.00000 0.00000 0.00005 0.00005 -3.13784 D8 -0.00369 0.00000 0.00000 0.00005 0.00005 -0.00363 D9 -0.00309 0.00000 0.00000 -0.00016 -0.00016 -0.00325 D10 -3.02136 0.00000 0.00000 -0.00029 -0.00029 -3.02165 D11 3.13995 0.00000 0.00000 -0.00016 -0.00016 3.13979 D12 0.12168 0.00000 0.00000 -0.00029 -0.00029 0.12139 D13 -0.02043 0.00000 0.00000 0.00025 0.00025 -0.02018 D14 -3.03836 0.00000 0.00000 0.00011 0.00011 -3.03825 D15 2.99635 0.00000 0.00000 0.00039 0.00039 2.99673 D16 -0.02159 0.00000 0.00000 0.00024 0.00024 -0.02134 D17 -0.04719 0.00000 0.00000 -0.00005 -0.00005 -0.04724 D18 -2.79838 0.00000 0.00000 -0.00018 -0.00018 -2.79856 D19 -3.06042 0.00000 0.00000 -0.00018 -0.00018 -3.06060 D20 0.47157 0.00000 0.00000 -0.00032 -0.00032 0.47126 D21 0.03420 0.00000 0.00000 -0.00021 -0.00021 0.03400 D22 -3.11815 0.00000 0.00000 -0.00017 -0.00017 -3.11832 D23 3.05282 0.00000 0.00000 -0.00007 -0.00007 3.05275 D24 -0.09953 0.00000 0.00000 -0.00003 -0.00003 -0.09956 D25 -0.37626 -0.00001 0.00000 0.00022 0.00022 -0.37604 D26 1.03556 -0.00001 0.00000 0.00004 0.00004 1.03560 D27 2.90542 0.00000 0.00000 0.00055 0.00055 2.90596 D28 2.89198 -0.00001 0.00000 0.00008 0.00008 2.89206 D29 -1.97939 -0.00001 0.00000 -0.00010 -0.00010 -1.97949 D30 -0.10953 0.00000 0.00000 0.00040 0.00040 -0.10913 D31 -0.02343 0.00000 0.00000 0.00005 0.00005 -0.02339 D32 3.12585 0.00000 0.00000 0.00005 0.00005 3.12589 D33 3.12939 0.00000 0.00000 0.00001 0.00001 3.12940 D34 -0.00452 0.00000 0.00000 0.00001 0.00001 -0.00451 D35 -0.69744 0.00000 0.00000 -0.00010 -0.00010 -0.69754 D36 1.45371 0.00000 0.00000 -0.00015 -0.00015 1.45356 D37 -2.87511 0.00000 0.00000 -0.00026 -0.00026 -2.87538 D38 1.78169 0.00000 0.00000 0.00009 0.00009 1.78177 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-4.607352D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1026 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8148 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5743 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4484 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0347 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.502 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3425 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7939 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4705 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9983 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6465 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.2054 -DE/DX = 0.0 ! ! A25 A(14,11,15) 78.2007 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3667 -DE/DX = 0.0 ! ! A27 A(15,11,19) 100.1462 -DE/DX = 0.0 ! ! A28 A(11,15,17) 121.3721 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4673 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8452 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2414 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0872 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4897 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7882 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2113 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1772 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1111 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9058 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9719 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1706 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0855 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.678 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2369 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7036 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.3352 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3493 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0191 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9597 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6569 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9138 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7028 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5578 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3333 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.4681 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6984 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4105 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.2757 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3427 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0977 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3009 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2587 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -39.9601 -DE/DX = 0.0 ! ! D36 D(14,11,15,17) 83.2916 -DE/DX = 0.0 ! ! D37 D(19,11,15,17) -164.7317 -DE/DX = 0.0 ! ! D38 D(11,15,17,16) 102.0833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.570803 -1.048944 0.303067 2 6 0 1.507130 -1.373100 -0.469532 3 6 0 0.518965 -0.374594 -0.869303 4 6 0 0.714596 0.994975 -0.401827 5 6 0 1.865354 1.271553 0.452492 6 6 0 2.756998 0.306732 0.778477 7 1 0 -0.797656 -1.783788 -1.812487 8 1 0 3.312196 -1.793448 0.593578 9 1 0 1.351829 -2.392402 -0.821859 10 6 0 -0.623514 -0.752313 -1.533218 11 6 0 -0.227501 1.960409 -0.632117 12 1 0 1.981428 2.295282 0.809448 13 1 0 3.623562 0.512436 1.403057 14 1 0 -0.974195 1.904211 -1.416649 15 8 0 -1.829201 1.031722 0.364488 16 8 0 -1.756988 -1.445791 1.191986 17 16 0 -2.051035 -0.399844 0.268577 18 1 0 -1.221302 -0.059428 -2.113756 19 1 0 -0.212530 2.915321 -0.120835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457486 1.460583 0.000000 4 C 2.849558 2.498093 1.460316 0.000000 5 C 2.429958 2.823586 2.503938 1.459657 0.000000 6 C 1.448634 2.437526 2.861499 2.457275 1.353579 7 H 4.045007 2.698932 2.146838 3.463869 4.642936 8 H 1.090113 2.136623 3.457645 3.938738 3.392269 9 H 2.134533 1.089601 2.183452 3.472292 3.913086 10 C 3.696430 2.460985 1.374304 2.474590 3.772736 11 C 4.214414 3.761338 2.462866 1.368446 2.455797 12 H 3.433312 3.913792 3.476383 2.182395 1.090372 13 H 2.180869 3.397222 3.948286 3.457244 2.138020 14 H 4.923978 4.218385 2.778861 2.169929 3.457887 15 O 4.867544 4.196411 3.002307 2.656970 3.703377 16 O 4.435926 3.663385 3.252128 3.821819 4.588264 17 S 4.667323 3.761990 2.810749 3.169176 4.262100 18 H 4.604371 3.445801 2.162526 2.791087 4.229016 19 H 4.862308 4.633505 3.452366 2.150872 2.710771 6 7 8 9 10 6 C 0.000000 7 H 4.870209 0.000000 8 H 2.180181 4.762366 0.000000 9 H 3.438153 2.443776 2.491033 0.000000 10 C 4.230056 1.082708 4.593151 2.664189 0.000000 11 C 3.692108 3.967034 5.303134 4.634356 2.885770 12 H 2.134666 5.588977 4.305259 5.003192 4.643451 13 H 1.087818 5.929548 2.463596 4.306867 5.315915 14 H 4.614361 3.713379 6.007233 4.921895 2.682104 15 O 4.661569 3.705455 5.870948 4.821929 2.870148 16 O 4.859876 3.171973 5.116208 3.823138 3.031899 17 S 4.886352 2.795905 5.550856 4.091311 2.325622 18 H 4.932135 1.801015 5.557795 3.705775 1.083727 19 H 4.053591 5.028487 5.925081 5.577686 3.951616 11 12 13 14 15 11 C 0.000000 12 H 2.658875 0.000000 13 H 4.590125 2.495499 0.000000 14 H 1.084529 3.720774 5.570203 0.000000 15 O 2.102647 4.039241 5.575026 2.159797 0.000000 16 O 4.155584 5.302613 5.729705 4.317436 2.613051 17 S 3.115658 4.880267 5.858358 3.050941 1.451823 18 H 2.694928 4.934294 6.013959 2.098308 2.775219 19 H 1.083277 2.462383 4.776161 1.811522 2.529251 16 17 18 19 16 O 0.000000 17 S 1.425886 0.000000 18 H 3.624485 2.545555 0.000000 19 H 4.809173 3.810783 3.720011 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 -2.515598 -1.170968 -0.231160 2 6 0 -1.427803 -1.401967 0.541320 3 6 0 -0.489616 -0.335218 0.880667 4 6 0 -0.762700 0.998539 0.352424 5 6 0 -1.935829 1.173645 -0.498284 6 6 0 -2.778611 0.149051 -0.766806 7 1 0 0.910148 -1.627206 1.870789 8 1 0 -3.219636 -1.966237 -0.476565 9 1 0 -1.214823 -2.393899 0.938736 10 6 0 0.678513 -0.620661 1.546031 11 6 0 0.129374 2.021859 0.524656 12 1 0 -2.109925 2.171830 -0.901059 13 1 0 -3.661679 0.279236 -1.388569 14 1 0 0.886584 2.042094 1.300817 15 8 0 1.766988 1.132287 -0.449000 16 8 0 1.817103 -1.382000 -1.158851 17 16 0 2.065435 -0.279532 -0.289342 18 1 0 1.245083 0.129320 2.085466 19 1 0 0.058184 2.949394 -0.030412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576041 0.8108025 0.6889003 ********************************************************************** 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 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 1 1 C 1S 0.01746 0.28019 -0.16933 0.37494 -0.15790 2 1PX 0.00949 0.07614 -0.03872 0.01537 -0.08770 3 1PY 0.00542 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00703 -0.07867 5 2 C 1S 0.03681 0.30299 -0.16229 0.15006 -0.36704 6 1PX 0.01454 -0.00725 0.01904 -0.15421 -0.04006 7 1PY 0.01571 0.10460 -0.04555 -0.00650 -0.01964 8 1PZ 0.00064 -0.03299 0.02463 -0.09602 -0.01963 9 3 C 1S 0.09730 0.38046 -0.12671 -0.27191 -0.31003 10 1PX 0.03427 -0.03686 0.04714 -0.15041 -0.04026 11 1PY 0.00678 0.03571 0.01153 -0.08263 0.18561 12 1PZ -0.00918 -0.04393 0.02569 -0.06009 -0.06057 13 4 C 1S 0.06821 0.38385 -0.10962 -0.27894 0.29201 14 1PX 0.02354 -0.01061 0.04872 -0.16612 -0.03751 15 1PY -0.01772 -0.05940 0.03623 -0.04590 0.19156 16 1PZ 0.00482 -0.00587 0.01388 -0.08306 -0.08856 17 5 C 1S 0.02355 0.30726 -0.15143 0.14483 0.38239 18 1PX 0.01037 0.03229 0.00480 -0.13182 0.03102 19 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01347 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01506 0.27694 -0.16400 0.36623 0.17679 22 1PX 0.00851 0.09261 -0.04629 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0.03344 0.04029 -0.03088 0.00264 43 16 O 1S 0.47498 -0.28190 -0.47901 -0.02381 0.05902 44 1PX 0.02952 -0.02664 -0.03268 0.00838 0.00905 45 1PY 0.22478 -0.07530 -0.09058 0.00981 0.01410 46 1PZ 0.14906 -0.05983 -0.10120 -0.01355 -0.00149 47 17 S 1S 0.62511 -0.05911 0.05833 0.03924 -0.00586 48 1PX -0.12201 -0.02340 -0.01404 0.03444 0.01739 49 1PY 0.01084 0.16716 0.42121 0.08147 -0.00053 50 1PZ -0.18343 0.09982 0.09839 -0.05424 -0.04744 51 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 52 1D+1 0.01120 -0.00766 -0.00702 0.00485 0.00460 53 1D-1 0.04961 -0.02976 -0.05371 -0.00611 0.00756 54 1D+2 -0.08188 0.00797 -0.02460 -0.01971 -0.00526 55 1D-2 -0.00391 -0.01389 -0.03386 -0.00482 -0.00161 56 18 H 1S 0.04548 0.07304 0.00804 -0.13943 -0.09548 57 19 H 1S 0.01079 0.06886 -0.00172 -0.11762 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71335 1 1 C 1S 0.30192 0.27567 0.10346 -0.14678 0.19181 2 1PX 0.08464 -0.16802 -0.14117 0.00148 -0.04887 3 1PY -0.14293 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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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852578 Mulliken charges: 1 1 C -0.058274 2 C -0.243040 3 C 0.191612 4 C -0.142000 5 C -0.079245 6 C -0.209081 7 H 0.173599 8 H 0.142545 9 H 0.161788 10 C -0.529695 11 C -0.101357 12 H 0.143512 13 H 0.153605 14 H 0.151125 15 O -0.645468 16 O -0.621948 17 S 1.191570 18 H 0.173331 19 H 0.147422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084272 2 C -0.081253 3 C 0.191612 4 C -0.142000 5 C 0.064266 6 C -0.055477 10 C -0.182765 11 C 0.197190 15 O -0.645468 16 O -0.621948 17 S 1.191570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3986 Z= 2.4962 Tot= 2.8940 N-N= 3.410671837023D+02 E-N=-6.107143815755D+02 KE=-3.438865159313D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910266 2 O -1.097433 -1.073355 3 O -1.081531 -0.901451 4 O -1.015898 -1.014799 5 O -0.989768 -1.004422 6 O -0.902940 -0.910542 7 O -0.846327 -0.860952 8 O -0.773036 -0.778210 9 O -0.746405 -0.663277 10 O -0.713347 -0.678498 11 O -0.633005 -0.623529 12 O -0.610605 -0.581177 13 O -0.591272 -0.608795 14 O -0.564110 -0.457079 15 O -0.542229 -0.411914 16 O -0.534581 -0.438509 17 O -0.527143 -0.524050 18 O -0.517152 -0.439536 19 O -0.510298 -0.510770 20 O -0.496220 -0.483928 21 O -0.478652 -0.444138 22 O -0.454130 -0.442663 23 O -0.439608 -0.332775 24 O -0.433490 -0.429670 25 O -0.424427 -0.287662 26 O -0.399857 -0.381500 27 O -0.378263 -0.372093 28 O -0.341866 -0.293153 29 O -0.310612 -0.335613 30 V -0.035468 -0.293156 31 V -0.008128 -0.172520 32 V 0.022678 -0.138781 33 V 0.031835 -0.272292 34 V 0.045134 -0.197256 35 V 0.093211 -0.224253 36 V 0.104193 -0.046702 37 V 0.140926 -0.216697 38 V 0.143111 -0.210919 39 V 0.158662 -0.229721 40 V 0.169285 -0.198197 41 V 0.181683 -0.213878 42 V 0.187308 -0.207652 43 V 0.193703 -0.211948 44 V 0.206812 -0.223419 45 V 0.208165 -0.236797 46 V 0.212823 -0.253372 47 V 0.214347 -0.248349 48 V 0.214700 -0.242209 49 V 0.223192 -0.221074 50 V 0.224978 -0.220835 51 V 0.226760 -0.233537 52 V 0.233129 -0.242231 53 V 0.284569 -0.064586 54 V 0.294004 -0.120918 55 V 0.300048 -0.096023 56 V 0.305196 -0.103161 57 V 0.335974 -0.038824 Total kinetic energy from orbitals=-3.438865159313D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C8H8O2S1|AOZ15|25-Jan-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,2.5708031487,- 1.0489442085,0.303066577|C,1.5071300773,-1.3730995338,-0.4695318542|C, 0.5189650542,-0.3745935998,-0.8693032343|C,0.7145959407,0.9949745606,- 0.4018266112|C,1.8653535443,1.2715532351,0.4524919547|C,2.7569981875,0 .3067320745,0.7784770307|H,-0.797656462,-1.7837877499,-1.8124865577|H, 3.3121961335,-1.7934478678,0.5935784166|H,1.3518292665,-2.3924018578,- 0.8218587178|C,-0.6235137375,-0.7523127118,-1.5332180555|C,-0.22750105 52,1.960409444,-0.63211682|H,1.9814278992,2.2952816972,0.8094484072|H, 3.623562371,0.5124359,1.4030567796|H,-0.9741954014,1.9042108964,-1.416 6494998|O,-1.8292012719,1.0317222578,0.3644876569|O,-1.7569880077,-1.4 457905232,1.1919858921|S,-2.051035024,-0.3998441328,0.2685770581|H,-1. 2213015136,-0.0594280802,-2.1137559541|H,-0.2125301496,2.9153211999,-0 .1208354684||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=2.5 75e-009|RMSF=1.527e-005|Dipole=0.1547472,0.5120745,-1.0050965|PG=C01 [ X(C8H8O2S1)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 14:37:39 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5708031487,-1.0489442085,0.303066577 C,0,1.5071300773,-1.3730995338,-0.4695318542 C,0,0.5189650542,-0.3745935998,-0.8693032343 C,0,0.7145959407,0.9949745606,-0.4018266112 C,0,1.8653535443,1.2715532351,0.4524919547 C,0,2.7569981875,0.3067320745,0.7784770307 H,0,-0.797656462,-1.7837877499,-1.8124865577 H,0,3.3121961335,-1.7934478678,0.5935784166 H,0,1.3518292665,-2.3924018578,-0.8218587178 C,0,-0.6235137375,-0.7523127118,-1.5332180555 C,0,-0.2275010552,1.960409444,-0.63211682 H,0,1.9814278992,2.2952816972,0.8094484072 H,0,3.623562371,0.5124359,1.4030567796 H,0,-0.9741954014,1.9042108964,-1.4166494998 O,0,-1.8292012719,1.0317222578,0.3644876569 O,0,-1.7569880077,-1.4457905232,1.1919858921 S,0,-2.051035024,-0.3998441328,0.2685770581 H,0,-1.2213015136,-0.0594280802,-2.1137559541 H,0,-0.2125301496,2.9153211999,-0.1208354684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1026 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8148 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6002 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5743 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4484 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5861 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0787 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0347 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.502 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9641 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3497 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2219 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8902 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3425 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.7939 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4705 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9983 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6465 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.2054 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 78.2007 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3667 calculate D2E/DX2 analytically ! ! A27 A(15,11,19) 100.1462 calculate D2E/DX2 analytically ! ! A28 A(11,15,17) 121.3721 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4673 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8452 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2414 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4655 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4479 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0872 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4897 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7882 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2113 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1772 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1111 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9058 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9719 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1706 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0855 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.678 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2369 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7036 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -160.3352 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3493 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 27.0191 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9597 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6569 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9138 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.7028 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5578 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.3333 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.4681 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.6984 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.4105 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -6.2757 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3427 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0977 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3009 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2587 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -39.9601 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,17) 83.2916 calculate D2E/DX2 analytically ! ! D37 D(19,11,15,17) -164.7317 calculate D2E/DX2 analytically ! ! D38 D(11,15,17,16) 102.0833 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 2.570803 -1.048944 0.303067 2 6 0 1.507130 -1.373100 -0.469532 3 6 0 0.518965 -0.374594 -0.869303 4 6 0 0.714596 0.994975 -0.401827 5 6 0 1.865354 1.271553 0.452492 6 6 0 2.756998 0.306732 0.778477 7 1 0 -0.797656 -1.783788 -1.812487 8 1 0 3.312196 -1.793448 0.593578 9 1 0 1.351829 -2.392402 -0.821859 10 6 0 -0.623514 -0.752313 -1.533218 11 6 0 -0.227501 1.960409 -0.632117 12 1 0 1.981428 2.295282 0.809448 13 1 0 3.623562 0.512436 1.403057 14 1 0 -0.974195 1.904211 -1.416649 15 8 0 -1.829201 1.031722 0.364488 16 8 0 -1.756988 -1.445791 1.191986 17 16 0 -2.051035 -0.399844 0.268577 18 1 0 -1.221302 -0.059428 -2.113756 19 1 0 -0.212530 2.915321 -0.120835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354026 0.000000 3 C 2.457486 1.460583 0.000000 4 C 2.849558 2.498093 1.460316 0.000000 5 C 2.429958 2.823586 2.503938 1.459657 0.000000 6 C 1.448634 2.437526 2.861499 2.457275 1.353579 7 H 4.045007 2.698932 2.146838 3.463869 4.642936 8 H 1.090113 2.136623 3.457645 3.938738 3.392269 9 H 2.134533 1.089601 2.183452 3.472292 3.913086 10 C 3.696430 2.460985 1.374304 2.474590 3.772736 11 C 4.214414 3.761338 2.462866 1.368446 2.455797 12 H 3.433312 3.913792 3.476383 2.182395 1.090372 13 H 2.180869 3.397222 3.948286 3.457244 2.138020 14 H 4.923978 4.218385 2.778861 2.169929 3.457887 15 O 4.867544 4.196411 3.002307 2.656970 3.703377 16 O 4.435926 3.663385 3.252128 3.821819 4.588264 17 S 4.667323 3.761990 2.810749 3.169176 4.262100 18 H 4.604371 3.445801 2.162526 2.791087 4.229016 19 H 4.862308 4.633505 3.452366 2.150872 2.710771 6 7 8 9 10 6 C 0.000000 7 H 4.870209 0.000000 8 H 2.180181 4.762366 0.000000 9 H 3.438153 2.443776 2.491033 0.000000 10 C 4.230056 1.082708 4.593151 2.664189 0.000000 11 C 3.692108 3.967034 5.303134 4.634356 2.885770 12 H 2.134666 5.588977 4.305259 5.003192 4.643451 13 H 1.087818 5.929548 2.463596 4.306867 5.315915 14 H 4.614361 3.713379 6.007233 4.921895 2.682104 15 O 4.661569 3.705455 5.870948 4.821929 2.870148 16 O 4.859876 3.171973 5.116208 3.823138 3.031899 17 S 4.886352 2.795905 5.550856 4.091311 2.325622 18 H 4.932135 1.801015 5.557795 3.705775 1.083727 19 H 4.053591 5.028487 5.925081 5.577686 3.951616 11 12 13 14 15 11 C 0.000000 12 H 2.658875 0.000000 13 H 4.590125 2.495499 0.000000 14 H 1.084529 3.720774 5.570203 0.000000 15 O 2.102647 4.039241 5.575026 2.159797 0.000000 16 O 4.155584 5.302613 5.729705 4.317436 2.613051 17 S 3.115658 4.880267 5.858358 3.050941 1.451823 18 H 2.694928 4.934294 6.013959 2.098308 2.775219 19 H 1.083277 2.462383 4.776161 1.811522 2.529251 16 17 18 19 16 O 0.000000 17 S 1.425886 0.000000 18 H 3.624485 2.545555 0.000000 19 H 4.809173 3.810783 3.720011 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 -2.515598 -1.170968 -0.231160 2 6 0 -1.427803 -1.401967 0.541320 3 6 0 -0.489616 -0.335218 0.880667 4 6 0 -0.762700 0.998539 0.352424 5 6 0 -1.935829 1.173645 -0.498284 6 6 0 -2.778611 0.149051 -0.766806 7 1 0 0.910148 -1.627206 1.870789 8 1 0 -3.219636 -1.966237 -0.476565 9 1 0 -1.214823 -2.393899 0.938736 10 6 0 0.678513 -0.620661 1.546031 11 6 0 0.129374 2.021859 0.524656 12 1 0 -2.109925 2.171830 -0.901059 13 1 0 -3.661679 0.279236 -1.388569 14 1 0 0.886584 2.042094 1.300817 15 8 0 1.766988 1.132287 -0.449000 16 8 0 1.817103 -1.382000 -1.158851 17 16 0 2.065435 -0.279532 -0.289342 18 1 0 1.245083 0.129320 2.085466 19 1 0 0.058184 2.949394 -0.030412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576041 0.8108025 0.6889003 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753791634775 -2.212809037320 -0.436829813707 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 -2.698156091663 -2.649332888808 1.022946765635 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 -0.925240898894 -0.633470956328 1.664218891248 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 -1.441293980179 1.886964807756 0.665985479704 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 -3.658187379972 2.217866853942 -0.941619831791 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 -5.250813111410 0.281665544623 -1.449052791585 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 1.719930143256 -3.074974588698 3.535278777159 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 -6.084230654014 -3.715650229599 -0.900578002685 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 -2.295683609858 -4.523813869384 1.773953776058 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 1.282203371947 -1.172878464642 2.921574780660 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 0.244482105122 3.820760174957 0.991455386751 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 -3.987180915950 4.104163457658 -1.702755251625 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 -6.919570662236 0.527680024974 -2.624014690392 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 1.675400355785 3.858997880602 2.458188271331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 3.339124156263 2.139711673521 -0.848486706327 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 O16 Shell 16 SP 6 bf 43 - 46 3.433826196191 -2.611601369496 -2.189911784174 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 S17 Shell 17 SPD 6 bf 47 - 55 3.903106318975 -0.528238042782 -0.546777937984 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 H18 Shell 18 S 6 bf 56 - 56 2.352866046852 0.244380255073 3.940959305597 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 0.109951091865 5.573547116595 -0.057470455182 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 341.0671837023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Diels_Alder\TS_endo\aoz15_ex_3_endo_TS_PM6_level.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=1902523. 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) = -0.540825474076E-02 A.U. after 2 cycles NFock= 1 Conv=0.32D-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=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-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 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37826 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98977 1 1 C 1S 0.01746 0.28019 -0.16933 0.37494 -0.15790 2 1PX 0.00949 0.07614 -0.03872 0.01537 -0.08770 3 1PY 0.00542 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00703 -0.07867 5 2 C 1S 0.03681 0.30299 -0.16229 0.15006 -0.36704 6 1PX 0.01454 -0.00725 0.01904 -0.15421 -0.04006 7 1PY 0.01571 0.10460 -0.04555 -0.00650 -0.01964 8 1PZ 0.00064 -0.03299 0.02463 -0.09602 -0.01963 9 3 C 1S 0.09730 0.38046 -0.12671 -0.27191 -0.31003 10 1PX 0.03427 -0.03686 0.04714 -0.15041 -0.04026 11 1PY 0.00678 0.03571 0.01153 -0.08263 0.18562 12 1PZ -0.00918 -0.04393 0.02569 -0.06009 -0.06057 13 4 C 1S 0.06821 0.38385 -0.10962 -0.27894 0.29201 14 1PX 0.02354 -0.01061 0.04872 -0.16612 -0.03751 15 1PY -0.01772 -0.05940 0.03623 -0.04590 0.19156 16 1PZ 0.00482 -0.00587 0.01388 -0.08306 -0.08856 17 5 C 1S 0.02355 0.30726 -0.15143 0.14483 0.38239 18 1PX 0.01037 0.03229 0.00480 -0.13182 0.03102 19 1PY -0.00767 -0.09033 0.05328 -0.10975 0.01347 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01506 0.27694 -0.16400 0.36623 0.17679 22 1PX 0.00851 0.09261 -0.04629 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0.03344 0.04029 -0.03088 0.00264 43 16 O 1S 0.47498 -0.28190 -0.47901 -0.02381 0.05902 44 1PX 0.02952 -0.02664 -0.03268 0.00838 0.00905 45 1PY 0.22478 -0.07530 -0.09058 0.00981 0.01410 46 1PZ 0.14906 -0.05983 -0.10120 -0.01355 -0.00149 47 17 S 1S 0.62511 -0.05911 0.05833 0.03924 -0.00586 48 1PX -0.12201 -0.02340 -0.01404 0.03444 0.01739 49 1PY 0.01084 0.16716 0.42121 0.08147 -0.00053 50 1PZ -0.18343 0.09982 0.09839 -0.05424 -0.04744 51 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 52 1D+1 0.01120 -0.00766 -0.00702 0.00485 0.00460 53 1D-1 0.04961 -0.02976 -0.05371 -0.00611 0.00756 54 1D+2 -0.08188 0.00797 -0.02460 -0.01971 -0.00526 55 1D-2 -0.00391 -0.01389 -0.03386 -0.00482 -0.00161 56 18 H 1S 0.04548 0.07304 0.00804 -0.13943 -0.09548 57 19 H 1S 0.01079 0.06886 -0.00172 -0.11762 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74641 -0.71335 1 1 C 1S 0.30192 0.27567 0.10346 -0.14678 0.19181 2 1PX 0.08464 -0.16802 -0.14117 0.00148 -0.04887 3 1PY -0.14293 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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 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852578 Mulliken charges: 1 1 C -0.058274 2 C -0.243040 3 C 0.191612 4 C -0.142000 5 C -0.079245 6 C -0.209081 7 H 0.173599 8 H 0.142545 9 H 0.161788 10 C -0.529695 11 C -0.101357 12 H 0.143512 13 H 0.153605 14 H 0.151125 15 O -0.645468 16 O -0.621948 17 S 1.191570 18 H 0.173331 19 H 0.147422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084272 2 C -0.081253 3 C 0.191612 4 C -0.142000 5 C 0.064266 6 C -0.055477 10 C -0.182765 11 C 0.197190 15 O -0.645468 16 O -0.621948 17 S 1.191570 APT charges: 1 1 C 0.092266 2 C -0.377343 3 C 0.421931 4 C -0.389487 5 C 0.002356 6 C -0.388931 7 H 0.226155 8 H 0.172863 9 H 0.181019 10 C -0.820374 11 C 0.035676 12 H 0.161257 13 H 0.194636 14 H 0.133634 15 O -0.518876 16 O -0.584914 17 S 1.084073 18 H 0.186409 19 H 0.187640 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265129 2 C -0.196324 3 C 0.421931 4 C -0.389487 5 C 0.163613 6 C -0.194295 10 C -0.407810 11 C 0.356950 15 O -0.518876 16 O -0.584914 17 S 1.084073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3986 Z= 2.4962 Tot= 2.8940 N-N= 3.410671837023D+02 E-N=-6.107143815707D+02 KE=-3.438865159268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166868 -0.910266 2 O -1.097433 -1.073355 3 O -1.081531 -0.901451 4 O -1.015898 -1.014799 5 O -0.989768 -1.004422 6 O -0.902940 -0.910542 7 O -0.846327 -0.860952 8 O -0.773036 -0.778210 9 O -0.746405 -0.663277 10 O -0.713347 -0.678498 11 O -0.633005 -0.623529 12 O -0.610605 -0.581177 13 O -0.591272 -0.608795 14 O -0.564110 -0.457079 15 O -0.542229 -0.411914 16 O -0.534581 -0.438509 17 O -0.527143 -0.524050 18 O -0.517152 -0.439536 19 O -0.510298 -0.510770 20 O -0.496220 -0.483928 21 O -0.478652 -0.444138 22 O -0.454130 -0.442663 23 O -0.439608 -0.332775 24 O -0.433490 -0.429670 25 O -0.424427 -0.287662 26 O -0.399857 -0.381500 27 O -0.378263 -0.372093 28 O -0.341866 -0.293153 29 O -0.310612 -0.335613 30 V -0.035468 -0.293156 31 V -0.008128 -0.172520 32 V 0.022678 -0.138781 33 V 0.031835 -0.272292 34 V 0.045134 -0.197256 35 V 0.093211 -0.224253 36 V 0.104193 -0.046702 37 V 0.140926 -0.216697 38 V 0.143111 -0.210919 39 V 0.158662 -0.229721 40 V 0.169285 -0.198197 41 V 0.181683 -0.213878 42 V 0.187308 -0.207652 43 V 0.193703 -0.211948 44 V 0.206812 -0.223419 45 V 0.208165 -0.236797 46 V 0.212823 -0.253372 47 V 0.214347 -0.248349 48 V 0.214700 -0.242210 49 V 0.223192 -0.221074 50 V 0.224978 -0.220835 51 V 0.226760 -0.233537 52 V 0.233129 -0.242231 53 V 0.284569 -0.064586 54 V 0.294004 -0.120918 55 V 0.300048 -0.096023 56 V 0.305196 -0.103161 57 V 0.335974 -0.038824 Total kinetic energy from orbitals=-3.438865159268D+01 Exact polarizability: 132.291 0.503 127.155 18.885 -2.742 59.996 Approx polarizability: 99.500 5.260 124.268 19.011 1.583 50.915 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 --- -334.0640 -1.6378 -0.8404 -0.5420 0.0170 0.6279 Low frequencies --- 1.2440 63.4708 84.1586 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2381838 16.0743373 44.7157832 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 -- -334.0640 63.4707 84.1586 Red. masses -- 7.0676 7.4425 5.2920 Frc consts -- 0.4647 0.0177 0.0221 IR Inten -- 32.7522 1.6145 0.0353 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 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.1946 176.8435 224.1023 Red. masses -- 6.5526 8.9197 4.8706 Frc consts -- 0.0512 0.1644 0.1441 IR Inten -- 2.6435 1.3521 19.2704 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 0.17 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 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7225 295.1761 304.7936 Red. masses -- 3.9096 14.1819 9.0854 Frc consts -- 0.1357 0.7280 0.4973 IR Inten -- 0.1935 60.3120 70.9632 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 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 17 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 19 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 10 11 12 A A A Frequencies -- 348.7743 420.3125 434.7510 Red. masses -- 2.7527 2.6373 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3414 2.7123 9.3417 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 0.00 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 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 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.0839 490.1189 558.0337 Red. masses -- 2.8211 4.8941 6.7868 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.1107 0.6719 1.6898 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 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 17 18 A A A Frequencies -- 702.9613 711.1204 747.9023 Red. masses -- 1.1937 2.2584 1.1282 Frc consts -- 0.3475 0.6729 0.3718 IR Inten -- 23.6366 0.2161 5.8842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -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 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.6036 821.9296 853.9771 Red. masses -- 1.2638 5.8126 2.9226 Frc consts -- 0.4917 2.3136 1.2558 IR Inten -- 41.4599 3.1843 32.8137 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 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0438 898.2438 948.7290 Red. masses -- 2.8936 1.9666 1.5130 Frc consts -- 1.3627 0.9349 0.8024 IR Inten -- 59.9216 43.4309 4.0239 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 0.30 -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 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 19 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9896 962.0407 985.2746 Red. masses -- 1.5532 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9233 2.9337 2.9956 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 0.04 -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 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.4787 1054.7794 1106.1960 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8598 0.8465 1.2947 IR Inten -- 112.1702 6.1925 5.2026 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 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2152 1185.7226 1194.5070 Red. masses -- 1.3589 13.4885 1.0618 Frc consts -- 1.0908 11.1733 0.8926 IR Inten -- 6.2833 185.4209 2.8554 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 -0.06 -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 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 0.10 0.45 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 0.16 -0.01 -0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7801 1307.3321 1322.7432 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2249 IR Inten -- 1.4723 20.4125 25.6508 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 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2531 1382.5721 1446.7021 Red. masses -- 1.8928 1.9371 6.5321 Frc consts -- 2.0604 2.1816 8.0549 IR Inten -- 5.7061 11.0011 22.7737 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 -0.23 -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 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.1444 1650.0794 1661.8030 Red. masses -- 8.4114 9.6652 9.8382 Frc consts -- 12.2959 15.5050 16.0075 IR Inten -- 116.2446 76.2165 9.7848 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 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 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 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 -0.04 0.06 0.01 0.01 -0.01 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 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5466 2708.0966 2717.0939 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0521 4.7362 4.7625 IR Inten -- 37.1939 39.7813 50.7936 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 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 19 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2737 2747.3614 2756.1454 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8449 53.2262 80.6915 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 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7967 2765.5218 2775.9026 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.2411 203.1118 125.3309 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 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1088.764902225.870312619.74232 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03328 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65760 0.81080 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.5 (Joules/Mol) 82.82996 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.09 165.74 254.44 322.43 (Kelvin) 349.22 424.69 438.53 501.81 604.74 625.51 644.69 705.17 802.89 1011.40 1023.14 1076.06 1169.15 1182.57 1228.68 1286.33 1292.37 1365.01 1379.77 1384.16 1417.59 1492.70 1517.59 1591.57 1679.36 1705.99 1718.63 1831.24 1880.96 1903.13 1955.66 1989.21 2081.48 2266.28 2374.09 2390.96 2497.06 3896.34 3909.29 3948.39 3952.84 3965.47 3973.60 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095969 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= 0.090561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.270 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 27.775 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 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 0.719827D-44 -44.142772 -101.642489 Total V=0 0.373196D+17 16.571937 38.158294 Vib (Bot) 0.932226D-58 -58.030479 -133.620115 Vib (Bot) 1 0.325216D+01 0.512172 1.179320 Vib (Bot) 2 0.244547D+01 0.388363 0.894239 Vib (Bot) 3 0.177596D+01 0.249432 0.574339 Vib (Bot) 4 0.113698D+01 0.055753 0.128376 Vib (Bot) 5 0.881120D+00 -0.054965 -0.126562 Vib (Bot) 6 0.806833D+00 -0.093217 -0.214639 Vib (Bot) 7 0.646021D+00 -0.189753 -0.436923 Vib (Bot) 8 0.622259D+00 -0.206029 -0.474399 Vib (Bot) 9 0.529414D+00 -0.276204 -0.635984 Vib (Bot) 10 0.417659D+00 -0.379178 -0.873089 Vib (Bot) 11 0.399289D+00 -0.398713 -0.918071 Vib (Bot) 12 0.383307D+00 -0.416453 -0.958919 Vib (Bot) 13 0.338262D+00 -0.470746 -1.083934 Vib (Bot) 14 0.279051D+00 -0.554316 -1.276360 Vib (V=0) 0.483315D+03 2.684230 6.180668 Vib (V=0) 1 0.379037D+01 0.578682 1.332464 Vib (V=0) 2 0.299607D+01 0.476551 1.097300 Vib (V=0) 3 0.234500D+01 0.370143 0.852285 Vib (V=0) 4 0.174207D+01 0.241064 0.555071 Vib (V=0) 5 0.151310D+01 0.179868 0.414161 Vib (V=0) 6 0.144920D+01 0.161128 0.371011 Vib (V=0) 7 0.131691D+01 0.119556 0.275289 Vib (V=0) 8 0.129825D+01 0.113359 0.261019 Vib (V=0) 9 0.122820D+01 0.089270 0.205552 Vib (V=0) 10 0.115149D+01 0.061260 0.141057 Vib (V=0) 11 0.113987D+01 0.056855 0.130913 Vib (V=0) 12 0.113002D+01 0.053086 0.122235 Vib (V=0) 13 0.110367D+01 0.042841 0.098644 Vib (V=0) 14 0.107260D+01 0.030437 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901971D+06 5.955193 13.712338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005498 0.000007936 0.000006510 2 6 -0.000009041 0.000004115 -0.000006047 3 6 0.000020598 0.000009464 0.000013142 4 6 0.000039130 -0.000038307 0.000006191 5 6 -0.000010710 0.000004881 -0.000010437 6 6 0.000004628 -0.000012600 -0.000000195 7 1 0.000001640 -0.000000655 -0.000002388 8 1 0.000000194 0.000000226 -0.000000348 9 1 0.000000721 0.000000348 -0.000000770 10 6 -0.000022770 0.000000157 0.000002105 11 6 -0.000051292 0.000003320 0.000023188 12 1 -0.000000225 -0.000000147 0.000000279 13 1 -0.000000693 -0.000000283 0.000000667 14 1 0.000000389 0.000000499 -0.000009377 15 8 0.000010922 0.000053853 -0.000004596 16 8 0.000000802 -0.000002017 0.000000060 17 16 0.000002037 -0.000041669 -0.000008655 18 1 0.000001735 0.000000709 -0.000002109 19 1 0.000006436 0.000010171 -0.000007222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053853 RMS 0.000015269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043211 RMS 0.000009028 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 --- -0.04145 0.00570 0.00721 0.00855 0.01086 Eigenvalues --- 0.01743 0.01939 0.02224 0.02275 0.02325 Eigenvalues --- 0.02655 0.02794 0.03035 0.03348 0.04423 Eigenvalues --- 0.04702 0.06346 0.07712 0.08081 0.09204 Eigenvalues --- 0.10042 0.10325 0.10876 0.10939 0.11150 Eigenvalues --- 0.11336 0.14458 0.14791 0.14965 0.16514 Eigenvalues --- 0.20298 0.25757 0.26242 0.26277 0.26510 Eigenvalues --- 0.27069 0.27438 0.27629 0.28034 0.28988 Eigenvalues --- 0.31714 0.40337 0.42210 0.44225 0.47935 Eigenvalues --- 0.50037 0.63863 0.64172 0.69282 0.71118 Eigenvalues --- 0.94204 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 D28 1 -0.75813 0.31621 0.25882 -0.22517 -0.18569 R18 A29 R7 D17 R6 1 0.15571 -0.13644 0.13111 -0.11362 -0.10650 Angle between quadratic step and forces= 93.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015564 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00000 0.00000 2.55873 R2 2.73752 -0.00001 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 -0.00001 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75960 -0.00002 0.00000 0.00003 0.00003 2.75963 R7 2.59706 0.00002 0.00000 -0.00005 -0.00005 2.59701 R8 2.75835 -0.00001 0.00000 0.00000 0.00000 2.75835 R9 2.58599 0.00004 0.00000 -0.00001 -0.00001 2.58598 R10 2.55789 0.00001 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R14 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R15 2.04946 0.00001 0.00000 0.00002 0.00002 2.04948 R16 3.97343 -0.00002 0.00000 0.00070 0.00070 3.97413 R17 2.04710 0.00001 0.00000 0.00000 0.00000 2.04710 R18 2.74355 0.00004 0.00000 0.00000 0.00000 2.74355 R19 2.69453 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10222 0.00001 0.00000 0.00002 0.00002 2.10224 A9 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11245 -0.00001 0.00000 -0.00001 -0.00001 2.11244 A12 2.10316 0.00001 0.00000 0.00002 0.00002 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A20 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A21 1.96298 0.00000 0.00000 0.00002 0.00002 1.96300 A22 2.16418 0.00000 0.00000 -0.00002 -0.00002 2.16416 A23 1.70425 -0.00001 0.00000 0.00003 0.00003 1.70428 A24 2.13289 0.00000 0.00000 0.00004 0.00004 2.13293 A25 1.36486 0.00000 0.00000 -0.00026 -0.00026 1.36460 A26 1.97862 0.00000 0.00000 -0.00003 -0.00003 1.97860 A27 1.74788 0.00001 0.00000 0.00031 0.00031 1.74819 A28 2.11834 -0.00003 0.00000 -0.00017 -0.00017 2.11817 A29 2.27708 0.00000 0.00000 0.00006 0.00006 2.27715 D1 0.01475 0.00000 0.00000 -0.00003 -0.00003 0.01472 D2 -3.12835 0.00000 0.00000 -0.00005 -0.00005 -3.12840 D3 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D4 0.00782 0.00000 0.00000 -0.00002 -0.00002 0.00780 D5 -0.00152 0.00000 0.00000 -0.00003 -0.00003 -0.00155 D6 3.13269 0.00000 0.00000 -0.00002 -0.00002 3.13267 D7 -3.13790 0.00000 0.00000 -0.00005 -0.00005 -3.13795 D8 -0.00369 0.00000 0.00000 -0.00005 -0.00005 -0.00373 D9 -0.00309 0.00000 0.00000 0.00003 0.00003 -0.00306 D10 -3.02136 0.00000 0.00000 -0.00009 -0.00009 -3.02145 D11 3.13995 0.00000 0.00000 0.00005 0.00005 3.14000 D12 0.12168 0.00000 0.00000 -0.00008 -0.00008 0.12161 D13 -0.02043 0.00000 0.00000 0.00002 0.00002 -0.02041 D14 -3.03836 0.00000 0.00000 -0.00008 -0.00008 -3.03844 D15 2.99635 0.00000 0.00000 0.00015 0.00015 2.99649 D16 -0.02159 0.00000 0.00000 0.00005 0.00005 -0.02154 D17 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D18 -2.79838 0.00000 0.00000 -0.00025 -0.00025 -2.79862 D19 -3.06042 0.00000 0.00000 -0.00010 -0.00010 -3.06052 D20 0.47157 0.00000 0.00000 -0.00038 -0.00038 0.47120 D21 0.03420 0.00000 0.00000 -0.00007 -0.00007 0.03413 D22 -3.11815 0.00000 0.00000 -0.00002 -0.00002 -3.11818 D23 3.05282 0.00000 0.00000 0.00002 0.00002 3.05284 D24 -0.09953 0.00000 0.00000 0.00007 0.00007 -0.09946 D25 -0.37626 -0.00001 0.00000 0.00035 0.00035 -0.37590 D26 1.03556 -0.00001 0.00000 0.00005 0.00005 1.03562 D27 2.90542 0.00000 0.00000 0.00046 0.00046 2.90588 D28 2.89198 -0.00001 0.00000 0.00026 0.00026 2.89224 D29 -1.97939 -0.00001 0.00000 -0.00004 -0.00004 -1.97943 D30 -0.10953 0.00000 0.00000 0.00037 0.00037 -0.10917 D31 -0.02343 0.00000 0.00000 0.00008 0.00008 -0.02336 D32 3.12585 0.00000 0.00000 0.00007 0.00007 3.12592 D33 3.12939 0.00000 0.00000 0.00003 0.00003 3.12942 D34 -0.00452 0.00000 0.00000 0.00002 0.00002 -0.00449 D35 -0.69744 0.00000 0.00000 0.00016 0.00016 -0.69728 D36 1.45371 0.00000 0.00000 0.00012 0.00012 1.45383 D37 -2.87511 0.00000 0.00000 0.00002 0.00002 -2.87509 D38 1.78169 0.00000 0.00000 -0.00014 -0.00014 1.78155 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy= 3.249374D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1026 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8148 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6002 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5743 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4484 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5861 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0347 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.502 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9641 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3497 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2219 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3425 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7939 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4705 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9983 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6465 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.2054 -DE/DX = 0.0 ! ! A25 A(14,11,15) 78.2007 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3667 -DE/DX = 0.0 ! ! A27 A(15,11,19) 100.1462 -DE/DX = 0.0 ! ! A28 A(11,15,17) 121.3721 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4673 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8452 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2414 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4655 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4479 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0872 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4897 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7882 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2113 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1772 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1111 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9058 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9719 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1706 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0855 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.678 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2369 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7036 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.3352 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3493 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0191 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9597 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6569 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9138 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.7028 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5578 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.3333 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.4681 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6984 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.4105 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.2757 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3427 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0977 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3009 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2587 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -39.9601 -DE/DX = 0.0 ! ! D36 D(14,11,15,17) 83.2916 -DE/DX = 0.0 ! ! D37 D(19,11,15,17) -164.7317 -DE/DX = 0.0 ! ! 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