Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13168. 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 14-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition \endo_product_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55572 -1.10737 0.25943 C -1.48746 -1.39018 -0.52516 C -0.51278 -0.36557 -0.88607 C -0.7277 0.97868 -0.37271 C -1.87394 1.21183 0.49346 C -2.75649 0.22514 0.78493 H 1.22892 0.01179 -2.11459 H -3.28794 -1.87143 0.52068 H -1.32118 -2.39306 -0.91636 C 0.63786 -0.70441 -1.56021 C 0.21291 1.96544 -0.56842 H -2.00105 2.21964 0.88952 H -3.62389 0.3995 1.41724 H 0.18423 2.89992 -0.01945 O 1.76042 1.13352 0.38715 S 2.06322 -0.29071 0.30532 O 1.79446 -1.35103 1.21792 H 0.8385 -1.72495 -1.8548 H 0.91166 1.96872 -1.3994 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O15 and H19 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3553 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4595 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4549 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3759 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4555 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3772 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0815 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.081 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0857 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4584 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.147 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4246 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7966 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4641 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7385 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5377 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3575 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1045 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5641 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4472 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5966 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3146 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7281 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.508 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6083 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1334 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2539 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1391 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0139 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8458 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.0316 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.4141 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.5852 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8393 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.3541 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.4001 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.8782 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.7004 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.6885 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 114.5376 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.6757 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8994 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2877 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4264 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3865 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1536 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4388 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8396 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2472 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0273 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 172.8989 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7933 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.2806 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6165 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9627 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.2234 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.1229 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.2929 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 1.2454 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.071 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 173.8815 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.4118 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3452 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7755 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.9815 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.269 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -60.8538 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 26.2538 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.9092 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 111.3244 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -161.568 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5328 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8908 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2552 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3211 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.8312 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.0626 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -100.626 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -133.7803 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555716 -1.107371 0.259430 2 6 0 -1.487457 -1.390183 -0.525158 3 6 0 -0.512777 -0.365573 -0.886065 4 6 0 -0.727700 0.978683 -0.372714 5 6 0 -1.873939 1.211827 0.493456 6 6 0 -2.756490 0.225137 0.784925 7 1 0 1.228915 0.011785 -2.114594 8 1 0 -3.287937 -1.871425 0.520678 9 1 0 -1.321183 -2.393055 -0.916362 10 6 0 0.637858 -0.704409 -1.560206 11 6 0 0.212906 1.965437 -0.568419 12 1 0 -2.001050 2.219638 0.889523 13 1 0 -3.623885 0.399502 1.417242 14 1 0 0.184229 2.899915 -0.019454 15 8 0 1.760420 1.133520 0.387151 16 16 0 2.063224 -0.290710 0.305319 17 8 0 1.794463 -1.351028 1.217921 18 1 0 0.838499 -1.724954 -1.854801 19 1 0 0.911663 1.968722 -1.399398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355263 0.000000 3 C 2.456832 1.459480 0.000000 4 C 2.844797 2.492388 1.454904 0.000000 5 C 2.428635 2.820886 2.498806 1.455497 0.000000 6 C 1.446386 2.436395 2.859265 2.454373 1.355510 7 H 4.605641 3.445359 2.164526 2.792379 4.227260 8 H 1.090035 2.137076 3.456592 3.933965 3.392134 9 H 2.135308 1.089238 2.182916 3.466467 3.910026 10 C 3.697617 2.461417 1.375949 2.471373 3.768105 11 C 4.218145 3.762086 2.461935 1.377216 2.459762 12 H 3.431277 3.910998 3.471453 2.180512 1.090279 13 H 2.179950 3.397089 3.945828 3.453590 2.139057 14 H 4.862450 4.631977 3.449673 2.155815 2.710862 15 O 4.864867 4.213086 3.005958 2.606168 3.636757 16 S 4.690805 3.808657 2.839152 3.140118 4.218325 17 O 4.461180 3.716296 3.274330 3.784043 4.533238 18 H 4.046242 2.700017 2.147630 3.458210 4.636412 19 H 4.923086 4.219279 2.782350 2.172963 3.451864 6 7 8 9 10 6 C 0.000000 7 H 4.933172 0.000000 8 H 2.178953 5.558155 0.000000 9 H 3.436483 3.704324 2.491045 0.000000 10 C 4.229101 1.081494 4.593895 2.665315 0.000000 11 C 3.698310 2.690667 5.306934 4.633675 2.879636 12 H 2.135337 4.932748 4.304523 5.000038 4.638433 13 H 1.087475 6.014471 2.464508 4.306567 5.314722 14 H 4.055773 3.717832 5.925653 5.575504 3.945991 15 O 4.624485 2.792761 5.876515 4.861291 2.903503 16 S 4.870910 2.577509 5.583902 4.167322 2.383904 17 O 4.835593 3.644552 5.156331 3.917682 3.077961 18 H 4.867746 1.798938 4.763594 2.447704 1.080997 19 H 4.611583 2.107548 6.005836 4.923822 2.691925 11 12 13 14 15 11 C 0.000000 12 H 2.663046 0.000000 13 H 4.595211 2.494990 0.000000 14 H 1.084174 2.462612 4.776808 0.000000 15 O 2.000000 3.947238 5.530878 2.402053 0.000000 16 S 3.045865 4.812636 5.835750 3.717013 1.458361 17 O 4.085495 5.221438 5.697594 4.711100 2.619984 18 H 3.957920 5.581591 5.927263 5.018564 3.747954 19 H 1.085725 3.712952 5.564810 1.816735 2.147023 16 17 18 19 16 S 0.000000 17 O 1.424552 0.000000 18 H 2.867599 3.239646 0.000000 19 H 3.055681 4.318615 3.722363 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 2.555716 -1.107371 -0.259430 2 6 0 1.487457 -1.390183 0.525158 3 6 0 0.512777 -0.365573 0.886065 4 6 0 0.727700 0.978683 0.372714 5 6 0 1.873939 1.211827 -0.493456 6 6 0 2.756490 0.225137 -0.784925 7 1 0 -1.228915 0.011785 2.114594 8 1 0 3.287937 -1.871425 -0.520678 9 1 0 1.321183 -2.393055 0.916362 10 6 0 -0.637858 -0.704409 1.560206 11 6 0 -0.212906 1.965437 0.568419 12 1 0 2.001050 2.219638 -0.889523 13 1 0 3.623885 0.399502 -1.417242 14 1 0 -0.184229 2.899915 0.019454 15 8 0 -1.760420 1.133520 -0.387151 16 16 0 -2.063224 -0.290710 -0.305319 17 8 0 -1.794463 -1.351028 -1.217921 18 1 0 -0.838499 -1.724954 1.854801 19 1 0 -0.911663 1.968722 1.399398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576040 0.8091985 0.6947605 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.829603426061 -2.092627931816 -0.490251478861 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 2.810886456477 -2.627065081118 0.992404968287 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 0.969008263889 -0.690832717125 1.674420357729 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 1.375153971437 1.849442959712 0.704327557686 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 3.541231781248 2.290021185767 -0.932496526836 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 5.209011397700 0.425447243442 -1.483293113062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.322312596470 0.022270683760 3.996003714036 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 6.213300529170 -3.536480795873 -0.983938651625 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 2.496674060427 -4.522218495349 1.731673390377 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 -1.205376789699 -1.331139877297 2.948362222678 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 -0.402333695655 3.714137848738 1.074156410522 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 3.781436833115 4.194507960221 -1.680954687110 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 6.848150409432 0.754949277438 -2.678199072230 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.348141951293 5.480045343856 0.036762903982 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 -3.326711403043 2.142042666137 -0.731609190280 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.898928138699 -0.549361962052 -0.576969121373 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.391043530712 -2.553072615392 -2.301536969697 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.584533405044 -3.259690418972 3.505066092796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.722793058853 3.720345649968 2.644479142701 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 341.3265208458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522199878202E-02 A.U. after 22 cycles NFock= 21 Conv=0.90D-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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=9.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.87D-05 Max=7.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.02D-05 Max=3.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.91D-06 Max=1.08D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.38D-06 Max=2.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=5.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.42D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.01D-08 Max=3.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.26D-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 -- -1.16813 -1.09728 -1.08313 -1.01346 -0.98694 Alpha occ. eigenvalues -- -0.90062 -0.84490 -0.77181 -0.75042 -0.71328 Alpha occ. eigenvalues -- -0.63136 -0.60903 -0.58891 -0.56831 -0.54566 Alpha occ. eigenvalues -- -0.53536 -0.52483 -0.51699 -0.50999 -0.49479 Alpha occ. eigenvalues -- -0.47779 -0.45382 -0.44393 -0.43213 -0.42690 Alpha occ. eigenvalues -- -0.39700 -0.37436 -0.34268 -0.30783 Alpha virt. eigenvalues -- -0.03086 -0.01352 0.01986 0.03265 0.04592 Alpha virt. eigenvalues -- 0.09451 0.10264 0.14412 0.14578 0.16283 Alpha virt. eigenvalues -- 0.17230 0.18364 0.18809 0.19519 0.20779 Alpha virt. eigenvalues -- 0.20957 0.21155 0.21570 0.21672 0.22522 Alpha virt. eigenvalues -- 0.22777 0.22926 0.23650 0.27887 0.28864 Alpha virt. eigenvalues -- 0.29426 0.30034 0.33041 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16813 -1.09728 -1.08313 -1.01346 -0.98694 1 1 C 1S 0.01535 0.24803 -0.21388 0.37678 -0.14554 2 1PX -0.00859 -0.07081 0.05256 -0.01950 0.08347 3 1PY 0.00457 0.06220 -0.04869 0.06431 0.08518 4 1PZ 0.00342 0.02844 -0.02060 -0.00501 -0.07959 5 2 C 1S 0.03232 0.27132 -0.21014 0.15718 -0.36411 6 1PX -0.01350 -0.00055 -0.01719 0.15061 0.04648 7 1PY 0.01378 0.09633 -0.06381 0.00102 -0.01906 8 1PZ 0.00069 -0.02774 0.02948 -0.09659 -0.02366 9 3 C 1S 0.08797 0.35478 -0.18797 -0.26225 -0.32262 10 1PX -0.03145 0.02673 -0.05334 0.14992 0.03551 11 1PY 0.00695 0.04010 0.00263 -0.08196 0.18330 12 1PZ -0.00905 -0.04046 0.03354 -0.05968 -0.05935 13 4 C 1S 0.06446 0.36330 -0.17069 -0.28636 0.27560 14 1PX -0.02307 0.00256 -0.05447 0.16801 0.03443 15 1PY -0.01714 -0.05291 0.04520 -0.04348 0.19480 16 1PZ 0.00373 -0.00525 0.01600 -0.08406 -0.09157 17 5 C 1S 0.02172 0.27909 -0.20143 0.13521 0.38620 18 1PX -0.00973 -0.02964 -0.00273 0.13643 -0.02560 19 1PY -0.00743 -0.08193 0.06808 -0.10350 0.00993 20 1PZ 0.00626 0.04367 -0.02100 -0.05806 0.01505 21 6 C 1S 0.01341 0.24575 -0.20842 0.36147 0.18848 22 1PX -0.00772 -0.08298 0.06044 -0.03505 -0.05508 23 1PY -0.00059 -0.00606 0.00979 -0.05273 0.13109 24 1PZ 0.00452 0.05670 -0.04357 0.03941 -0.00197 25 7 H 1S 0.04087 0.07282 -0.00431 -0.13532 -0.09959 26 8 H 1S 0.00315 0.07064 -0.06470 0.14423 -0.05916 27 9 H 1S 0.01145 0.08200 -0.06455 0.04128 -0.16703 28 10 C 1S 0.08726 0.17431 -0.05541 -0.29526 -0.31491 29 1PX -0.00186 0.07380 -0.04785 -0.06633 -0.09938 30 1PY 0.01616 0.04148 0.00566 -0.05849 0.02058 31 1PZ -0.04139 -0.04692 0.02078 0.04004 0.04468 32 11 C 1S 0.04280 0.20809 -0.03090 -0.35329 0.30430 33 1PX -0.00147 0.04601 -0.05336 -0.05079 0.08526 34 1PY -0.03033 -0.08247 0.01269 0.08205 -0.02097 35 1PZ -0.00313 -0.01255 0.00026 -0.01371 -0.04155 36 12 H 1S 0.00618 0.08769 -0.06097 0.03060 0.17919 37 13 H 1S 0.00261 0.06928 -0.06230 0.13671 0.07599 38 14 H 1S 0.01029 0.07034 -0.01071 -0.12493 0.14473 39 15 O 1S 0.38134 0.28064 0.56767 0.15059 0.03117 40 1PX -0.02205 0.01195 -0.04358 -0.06737 0.02900 41 1PY -0.22811 -0.06591 -0.17350 -0.06885 0.02079 42 1PZ -0.00548 0.03797 0.02538 -0.03804 0.00587 43 16 S 1S 0.62280 -0.03474 0.07660 0.04164 -0.00932 44 1PX 0.12446 0.02621 0.01061 -0.03369 -0.01485 45 1PY 0.00487 0.22925 0.38020 0.08466 -0.00081 46 1PZ -0.18664 0.11929 0.09608 -0.04488 -0.04414 47 1D 0 -0.02055 -0.01714 -0.03517 -0.01170 -0.00014 48 1D+1 -0.01268 0.00974 0.00775 -0.00391 -0.00424 49 1D-1 0.05827 -0.03480 -0.04170 -0.00519 0.00756 50 1D+2 -0.07862 0.00014 -0.02853 -0.01971 -0.00370 51 1D-2 0.00220 0.02004 0.03160 0.00474 0.00161 52 17 O 1S 0.49452 -0.34246 -0.41401 -0.03200 0.05709 53 1PX -0.03484 0.03263 0.02933 -0.00768 -0.00822 54 1PY 0.22180 -0.07950 -0.06820 0.00888 0.01240 55 1PZ 0.16214 -0.07496 -0.08889 -0.01327 -0.00119 56 18 H 1S 0.03046 0.05331 -0.02490 -0.09967 -0.14255 57 19 H 1S 0.02478 0.08648 0.00600 -0.15674 0.09334 6 7 8 9 10 O O O O O Eigenvalues -- -0.90062 -0.84490 -0.77181 -0.75042 -0.71328 1 1 C 1S 0.31333 0.26143 0.11754 0.12824 0.20459 2 1PX -0.07245 0.16500 0.13390 -0.00489 0.05579 3 1PY -0.14422 0.06623 0.14147 -0.11611 -0.13164 4 1PZ 0.09121 -0.13014 -0.12825 0.03557 0.00356 5 2 C 1S 0.27584 -0.20299 -0.30144 -0.01010 -0.13391 6 1PX 0.16821 0.11181 0.02672 0.14275 0.19718 7 1PY -0.04879 -0.06623 0.18079 -0.07940 -0.05583 8 1PZ -0.09288 -0.06028 -0.06705 -0.07825 -0.11040 9 3 C 1S -0.14681 -0.17088 0.18300 -0.17336 -0.14168 10 1PX 0.14043 -0.22471 -0.00278 -0.04935 -0.10389 11 1PY 0.02150 -0.01751 0.31465 0.05591 0.13616 12 1PZ -0.08156 0.13455 -0.07947 -0.01366 0.04991 13 4 C 1S 0.08967 -0.21303 0.23062 0.11098 0.17462 14 1PX -0.14518 -0.17316 -0.08865 0.06606 0.11942 15 1PY 0.13861 0.12720 -0.24962 0.10433 0.04485 16 1PZ 0.04567 0.06945 0.14056 -0.06702 -0.09800 17 5 C 1S -0.30393 -0.16158 -0.28220 0.08551 0.10816 18 1PX -0.13146 0.15482 -0.05620 -0.12866 -0.20172 19 1PY 0.05924 -0.03968 -0.16838 0.08449 0.08340 20 1PZ 0.06721 -0.09639 0.09090 0.06393 0.11245 21 6 C 1S -0.24680 0.31556 0.09611 -0.15671 -0.20090 22 1PX 0.04585 0.12354 0.07305 -0.04383 -0.06872 23 1PY -0.20794 -0.13828 -0.22954 -0.04010 -0.10463 24 1PZ 0.03047 -0.04281 0.02107 0.04123 0.07836 25 7 H 1S -0.13086 0.21430 -0.06741 0.10285 0.18745 26 8 H 1S 0.15725 0.17307 0.06618 0.09940 0.17303 27 9 H 1S 0.11515 -0.07584 -0.25250 0.00933 -0.07153 28 10 C 1S -0.32399 0.33234 -0.16173 0.09397 0.24583 29 1PX -0.03298 -0.08929 0.05577 -0.15764 -0.12092 30 1PY 0.00057 0.01778 0.14667 -0.00161 -0.00041 31 1PZ 0.01325 0.05892 -0.07557 0.02881 0.13486 32 11 C 1S 0.37550 0.26074 -0.14906 -0.07012 -0.21818 33 1PX 0.00939 -0.09709 0.04877 0.14405 0.11272 34 1PY 0.00579 0.05639 -0.17867 -0.04041 -0.12123 35 1PZ -0.00142 0.05450 0.04637 -0.01290 -0.08600 36 12 H 1S -0.12711 -0.06111 -0.24630 0.06275 0.05735 37 13 H 1S -0.11856 0.20027 0.04968 -0.10988 -0.16337 38 14 H 1S 0.17439 0.12984 -0.17585 -0.05118 -0.13899 39 15 O 1S 0.05866 -0.04051 -0.08032 -0.43531 0.25833 40 1PX 0.04892 0.05569 -0.01573 -0.08285 0.00928 41 1PY 0.05027 0.04180 -0.06615 -0.27178 0.13088 42 1PZ 0.01895 0.06349 -0.01196 0.00597 -0.03983 43 16 S 1S -0.04507 0.02335 0.03897 0.43811 -0.27880 44 1PX -0.01190 0.03097 0.00422 -0.01970 0.02000 45 1PY -0.00203 -0.03981 0.01812 0.00734 0.00046 46 1PZ -0.04704 0.07362 -0.01307 0.08435 -0.00108 47 1D 0 0.00010 0.00747 -0.00241 -0.00037 0.00081 48 1D+1 -0.00453 0.00508 -0.00020 0.00475 0.00098 49 1D-1 0.00908 0.00397 -0.00170 -0.01388 -0.00264 50 1D+2 -0.00165 0.01085 0.00049 0.00564 -0.00599 51 1D-2 0.00216 -0.00086 0.00240 0.00064 -0.00139 52 17 O 1S 0.06938 -0.00880 -0.04622 -0.41920 0.27960 53 1PX -0.00528 0.00865 -0.00191 -0.03656 0.03602 54 1PY 0.00380 -0.00907 0.02027 0.14364 -0.13453 55 1PZ -0.01031 0.02036 0.00429 0.14600 -0.10751 56 18 H 1S -0.14388 0.16277 -0.17519 0.06894 0.15366 57 19 H 1S 0.16256 0.18889 -0.07463 -0.09065 -0.17764 11 12 13 14 15 O O O O O Eigenvalues -- -0.63136 -0.60903 -0.58891 -0.56831 -0.54566 1 1 C 1S 0.03323 -0.02661 0.18288 -0.02379 -0.02875 2 1PX 0.26260 -0.10771 0.11309 -0.04269 0.11603 3 1PY -0.21086 -0.25104 -0.13387 0.01248 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07518 52 17 O 1S 0.00000 1.87441 53 1PX 0.00000 0.00000 1.64150 54 1PY 0.00000 0.00000 0.00000 1.48124 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61310 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 0.82777 57 19 H 1S 0.00000 0.85343 Gross orbital populations: 1 1 1 C 1S 1.10794 2 1PX 0.99745 3 1PY 1.00536 4 1PZ 0.94526 5 2 C 1S 1.11250 6 1PX 1.01279 7 1PY 1.06912 8 1PZ 1.05268 9 3 C 1S 1.08819 10 1PX 0.90011 11 1PY 0.92931 12 1PZ 0.88219 13 4 C 1S 1.08669 14 1PX 1.01416 15 1PY 0.99527 16 1PZ 1.07812 17 5 C 1S 1.10804 18 1PX 0.95961 19 1PY 1.04470 20 1PZ 0.95677 21 6 C 1S 1.10534 22 1PX 1.06300 23 1PY 0.98839 24 1PZ 1.06076 25 7 H 1S 0.82956 26 8 H 1S 0.85880 27 9 H 1S 0.83911 28 10 C 1S 1.12714 29 1PX 1.09815 30 1PY 1.16751 31 1PZ 1.14734 32 11 C 1S 1.13809 33 1PX 0.91630 34 1PY 1.02037 35 1PZ 0.99154 36 12 H 1S 0.85891 37 13 H 1S 0.84682 38 14 H 1S 0.85430 39 15 O 1S 1.88482 40 1PX 1.61430 41 1PY 1.42604 42 1PZ 1.70846 43 16 S 1S 1.87858 44 1PX 0.83686 45 1PY 0.77607 46 1PZ 0.85067 47 1D 0 0.06882 48 1D+1 0.01799 49 1D-1 0.13686 50 1D+2 0.17619 51 1D-2 0.07518 52 17 O 1S 1.87441 53 1PX 1.64150 54 1PY 1.48124 55 1PZ 1.61310 56 18 H 1S 0.82777 57 19 H 1S 0.85343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.799804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174247 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217491 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829562 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858802 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839113 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.540129 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066305 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858910 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854297 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.633625 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.817213 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610250 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827769 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853431 Mulliken charges: 1 1 C -0.056007 2 C -0.247093 3 C 0.200196 4 C -0.174247 5 C -0.069133 6 C -0.217491 7 H 0.170438 8 H 0.141198 9 H 0.160887 10 C -0.540129 11 C -0.066305 12 H 0.141090 13 H 0.153181 14 H 0.145703 15 O -0.633625 16 S 1.182787 17 O -0.610250 18 H 0.172231 19 H 0.146569 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085192 2 C -0.086206 3 C 0.200196 4 C -0.174247 5 C 0.071957 6 C -0.064310 10 C -0.197460 11 C 0.225967 15 O -0.633625 16 S 1.182787 17 O -0.610250 APT charges: 1 1 C -0.056007 2 C -0.247093 3 C 0.200196 4 C -0.174247 5 C -0.069133 6 C -0.217491 7 H 0.170438 8 H 0.141198 9 H 0.160887 10 C -0.540129 11 C -0.066305 12 H 0.141090 13 H 0.153181 14 H 0.145703 15 O -0.633625 16 S 1.182787 17 O -0.610250 18 H 0.172231 19 H 0.146569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085192 2 C -0.086206 3 C 0.200196 4 C -0.174247 5 C 0.071957 6 C -0.064310 10 C -0.197460 11 C 0.225967 15 O -0.633625 16 S 1.182787 17 O -0.610250 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0322 Y= 1.5314 Z= 2.3128 Tot= 2.7740 N-N= 3.413265208458D+02 E-N=-6.112408084213D+02 KE=-3.439935555181D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168125 -0.906899 2 O -1.097279 -1.046418 3 O -1.083130 -0.931128 4 O -1.013462 -1.014023 5 O -0.986941 -1.004115 6 O -0.900615 -0.909759 7 O -0.844899 -0.861947 8 O -0.771809 -0.777020 9 O -0.750424 -0.654585 10 O -0.713281 -0.689434 11 O -0.631357 -0.622726 12 O -0.609031 -0.580436 13 O -0.588914 -0.605250 14 O -0.568314 -0.459029 15 O -0.545664 -0.407725 16 O -0.535356 -0.431960 17 O -0.524834 -0.526124 18 O -0.516995 -0.451686 19 O -0.509994 -0.510545 20 O -0.494787 -0.485288 21 O -0.477793 -0.438870 22 O -0.453822 -0.430938 23 O -0.443932 -0.349377 24 O -0.432134 -0.417418 25 O -0.426899 -0.304166 26 O -0.396996 -0.380753 27 O -0.374360 -0.370131 28 O -0.342684 -0.291303 29 O -0.307831 -0.340625 30 V -0.030858 -0.295563 31 V -0.013517 -0.163235 32 V 0.019864 -0.128554 33 V 0.032645 -0.274683 34 V 0.045918 -0.208386 35 V 0.094512 -0.193036 36 V 0.102645 -0.080157 37 V 0.144125 -0.215646 38 V 0.145785 -0.209923 39 V 0.162834 -0.227673 40 V 0.172296 -0.198213 41 V 0.183638 -0.225117 42 V 0.188089 -0.202115 43 V 0.195187 -0.213077 44 V 0.207795 -0.227555 45 V 0.209574 -0.232264 46 V 0.211550 -0.258795 47 V 0.215700 -0.240518 48 V 0.216719 -0.243361 49 V 0.225220 -0.220644 50 V 0.227767 -0.215398 51 V 0.229259 -0.234335 52 V 0.236503 -0.245818 53 V 0.278871 -0.063349 54 V 0.288636 -0.120836 55 V 0.294262 -0.098204 56 V 0.300343 -0.102429 57 V 0.330411 -0.038724 Total kinetic energy from orbitals=-3.439935555181D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 101.322 -4.287 122.828 -17.666 2.025 54.345 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 -0.000000480 -0.000005679 0.000005573 2 6 -0.000014689 -0.000000693 -0.000001832 3 6 -0.000007336 0.000015202 -0.000001814 4 6 0.000013031 0.000003314 -0.000008828 5 6 0.000003810 0.000001649 0.000008112 6 6 -0.000007937 0.000001800 0.000000022 7 1 -0.000004773 -0.000003946 -0.000013515 8 1 0.000000337 0.000002193 -0.000005929 9 1 -0.000001279 -0.000008008 0.000003164 10 6 0.003683628 0.001063365 0.004785009 11 6 0.001352001 -0.000783400 0.000867583 12 1 -0.000008133 0.000001697 0.000001034 13 1 0.000006515 0.000000137 0.000001905 14 1 0.000018053 0.000001297 -0.000013327 15 8 -0.001384072 0.000775198 -0.000850225 16 16 -0.003658690 -0.001068120 -0.004784500 17 8 0.000005492 -0.000010168 0.000009730 18 1 -0.000005862 0.000004535 -0.000005561 19 1 0.000010385 0.000009624 0.000003399 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785009 RMS 0.001195391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013895774 RMS 0.003038353 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08117 0.00701 0.00849 0.00914 0.01115 Eigenvalues --- 0.01644 0.01668 0.01992 0.02267 0.02313 Eigenvalues --- 0.02491 0.02732 0.02942 0.03055 0.03311 Eigenvalues --- 0.03739 0.06441 0.07665 0.07962 0.08588 Eigenvalues --- 0.09557 0.10290 0.10823 0.10943 0.11158 Eigenvalues --- 0.11277 0.13888 0.14845 0.15013 0.16502 Eigenvalues --- 0.19533 0.21198 0.24460 0.26264 0.26389 Eigenvalues --- 0.26783 0.27162 0.27483 0.27953 0.28063 Eigenvalues --- 0.30048 0.40625 0.41478 0.43240 0.46260 Eigenvalues --- 0.48944 0.57765 0.63699 0.66285 0.70453 Eigenvalues --- 0.81948 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65643 -0.28749 0.27911 0.23843 -0.22086 R18 R7 R19 R9 A29 1 0.20792 0.16767 -0.16451 0.13925 -0.13789 RFO step: Lambda0=1.799093471D-03 Lambda=-2.29178207D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03639103 RMS(Int)= 0.00073077 Iteration 2 RMS(Cart)= 0.00112748 RMS(Int)= 0.00025805 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00025805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56108 0.00036 0.00000 -0.00225 -0.00225 2.55883 R2 2.73327 0.00065 0.00000 0.00409 0.00409 2.73736 R3 2.05987 0.00000 0.00000 0.00016 0.00016 2.06003 R4 2.75802 -0.00024 0.00000 0.00188 0.00188 2.75990 R5 2.05836 0.00001 0.00000 0.00071 0.00071 2.05908 R6 2.74937 -0.00277 0.00000 0.00945 0.00945 2.75882 R7 2.60017 0.00047 0.00000 -0.00186 -0.00186 2.59830 R8 2.75049 -0.00035 0.00000 0.00820 0.00820 2.75869 R9 2.60256 -0.00259 0.00000 -0.01690 -0.01690 2.58566 R10 2.56154 0.00030 0.00000 -0.00370 -0.00370 2.55784 R11 2.06033 0.00000 0.00000 0.00019 0.00019 2.06052 R12 2.05503 0.00000 0.00000 0.00068 0.00068 2.05571 R13 2.04373 0.00000 0.00000 0.00449 0.00449 2.04821 R14 2.04279 0.00000 0.00000 0.00328 0.00328 2.04607 R15 2.04879 -0.00001 0.00000 -0.00210 -0.00210 2.04669 R16 3.77945 -0.00535 0.00000 0.18335 0.18332 3.96277 R17 2.05172 -0.00008 0.00000 -0.00295 -0.00274 2.04898 R18 2.75590 0.00056 0.00000 -0.01224 -0.01224 2.74367 R19 4.05729 -0.00099 0.00000 0.02164 0.02156 4.07885 R20 2.69201 0.00001 0.00000 0.00326 0.00326 2.69527 A1 2.10830 0.00007 0.00000 0.00016 0.00016 2.10846 A2 2.11995 -0.00004 0.00000 0.00106 0.00106 2.12101 A3 2.05492 -0.00003 0.00000 -0.00123 -0.00122 2.05370 A4 2.12123 -0.00081 0.00000 0.00119 0.00119 2.12242 A5 2.11809 0.00040 0.00000 -0.00002 -0.00002 2.11807 A6 2.04386 0.00041 0.00000 -0.00117 -0.00117 2.04269 A7 2.05188 0.00057 0.00000 0.00035 0.00035 2.05223 A8 2.10220 0.00280 0.00000 -0.00063 -0.00063 2.10157 A9 2.12226 -0.00359 0.00000 0.00001 0.00000 2.12226 A10 2.06498 0.00114 0.00000 -0.00434 -0.00434 2.06064 A11 2.10710 -0.00690 0.00000 0.00615 0.00615 2.11325 A12 2.10326 0.00556 0.00000 -0.00111 -0.00112 2.10214 A13 2.12246 -0.00103 0.00000 0.00142 0.00142 2.12388 A14 2.04436 0.00052 0.00000 -0.00305 -0.00305 2.04132 A15 2.11628 0.00050 0.00000 0.00165 0.00165 2.11793 A16 2.09682 0.00001 0.00000 0.00135 0.00134 2.09816 A17 2.05973 0.00000 0.00000 -0.00210 -0.00210 2.05763 A18 2.12661 0.00000 0.00000 0.00075 0.00075 2.12736 A19 2.14731 0.00000 0.00000 -0.00456 -0.00466 2.14264 A20 2.11908 -0.00001 0.00000 -0.00165 -0.00175 2.11732 A21 1.96498 0.00000 0.00000 -0.00175 -0.00186 1.96312 A22 2.12650 0.00100 0.00000 0.00620 0.00561 2.13211 A23 1.73406 -0.01390 0.00000 -0.03207 -0.03189 1.70216 A24 2.15374 0.00148 0.00000 0.01329 0.01194 2.16567 A25 1.70830 0.01013 0.00000 0.03342 0.03355 1.74184 A26 1.98445 -0.00187 0.00000 -0.00489 -0.00589 1.97856 A27 2.14132 -0.00995 0.00000 -0.01907 -0.01978 2.12154 A28 1.99906 -0.00727 0.00000 -0.00811 -0.00715 1.99191 A29 2.28072 0.00001 0.00000 -0.00486 -0.00486 2.27586 D1 -0.01570 -0.00066 0.00000 0.00077 0.00077 -0.01493 D2 3.12916 -0.00129 0.00000 -0.00096 -0.00096 3.12820 D3 3.13158 0.00013 0.00000 0.00073 0.00073 3.13231 D4 -0.00675 -0.00050 0.00000 -0.00100 -0.00100 -0.00775 D5 0.00268 0.00052 0.00000 0.00007 0.00007 0.00275 D6 -3.13180 0.00063 0.00000 0.00033 0.00033 -3.13147 D7 3.13879 -0.00024 0.00000 0.00012 0.00012 3.13891 D8 0.00431 -0.00013 0.00000 0.00037 0.00038 0.00469 D9 -0.00048 -0.00039 0.00000 0.00071 0.00071 0.00024 D10 3.01765 -0.00268 0.00000 -0.00173 -0.00172 3.01593 D11 3.13798 0.00021 0.00000 0.00237 0.00237 3.14036 D12 -0.12707 -0.00207 0.00000 -0.00007 -0.00007 -0.12714 D13 0.02821 0.00156 0.00000 -0.00303 -0.00303 0.02519 D14 3.03622 0.00033 0.00000 0.00278 0.00278 3.03900 D15 -2.98841 0.00339 0.00000 -0.00052 -0.00051 -2.98892 D16 0.01960 0.00216 0.00000 0.00529 0.00530 0.02490 D17 2.79764 0.00101 0.00000 -0.00341 -0.00339 2.79425 D18 0.02174 0.00103 0.00000 0.02408 0.02406 0.04580 D19 -0.47248 -0.00104 0.00000 -0.00592 -0.00591 -0.47839 D20 3.03480 -0.00102 0.00000 0.02156 0.02155 3.05635 D21 -0.04209 -0.00173 0.00000 0.00398 0.00397 -0.03812 D22 3.11271 -0.00112 0.00000 0.00241 0.00240 3.11511 D23 -3.05041 0.00049 0.00000 -0.00240 -0.00238 -3.05279 D24 0.10440 0.00110 0.00000 -0.00397 -0.00395 0.10045 D25 -2.90194 0.00511 0.00000 0.01002 0.01008 -2.89186 D26 -1.06210 0.00829 0.00000 0.03099 0.03097 -1.03113 D27 0.45822 0.00176 0.00000 -0.07458 -0.07464 0.38358 D28 0.10314 0.00348 0.00000 0.01573 0.01580 0.11893 D29 1.94298 0.00667 0.00000 0.03670 0.03669 1.97967 D30 -2.81989 0.00013 0.00000 -0.06888 -0.06892 -2.88881 D31 0.02675 0.00068 0.00000 -0.00241 -0.00242 0.02434 D32 -3.12223 0.00056 0.00000 -0.00269 -0.00270 -3.12493 D33 -3.12859 0.00004 0.00000 -0.00082 -0.00081 -3.12941 D34 0.00560 -0.00008 0.00000 -0.00110 -0.00109 0.00451 D35 0.69518 -0.00011 0.00000 -0.00179 -0.00106 0.69412 D36 2.86343 0.00004 0.00000 0.00557 0.00520 2.86863 D37 -1.75625 -0.00084 0.00000 -0.02216 -0.02259 -1.77884 D38 -2.33491 0.00082 0.00000 -0.00985 -0.00942 -2.34433 Item Value Threshold Converged? Maximum Force 0.013896 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.129242 0.001800 NO RMS Displacement 0.037123 0.001200 NO Predicted change in Energy=-2.621571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543686 -1.106687 0.272185 2 6 0 -1.470169 -1.385947 -0.504406 3 6 0 -0.505038 -0.354608 -0.875681 4 6 0 -0.736479 0.998319 -0.378338 5 6 0 -1.894729 1.225531 0.480701 6 6 0 -2.763472 0.231808 0.780534 7 1 0 1.233485 0.028999 -2.103975 8 1 0 -3.267892 -1.875697 0.541466 9 1 0 -1.289470 -2.392171 -0.881398 10 6 0 0.651463 -0.690165 -1.539331 11 6 0 0.181682 1.992253 -0.581439 12 1 0 -2.036121 2.237023 0.862567 13 1 0 -3.635938 0.401059 1.407866 14 1 0 0.146608 2.929109 -0.039132 15 8 0 1.797619 1.076576 0.392077 16 16 0 2.053754 -0.346850 0.264708 17 8 0 1.779975 -1.419420 1.164097 18 1 0 0.853132 -1.711332 -1.837429 19 1 0 0.929318 1.977659 -1.366598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354074 0.000000 3 C 2.457500 1.460474 0.000000 4 C 2.849602 2.497783 1.459907 0.000000 5 C 2.429787 2.823208 2.503568 1.459834 0.000000 6 C 1.448549 2.437382 2.861373 2.457483 1.353551 7 H 4.604666 3.445352 2.162943 2.792519 4.230598 8 H 1.090121 2.136705 3.457655 3.938789 3.392180 9 H 2.134545 1.089616 2.183353 3.471929 3.912726 10 C 3.696492 2.460997 1.374963 2.474927 3.772732 11 C 4.214230 3.761221 2.462908 1.368274 2.455093 12 H 3.433158 3.913417 3.475957 2.182500 1.090381 13 H 2.180845 3.397165 3.948184 3.457471 2.138036 14 H 4.860273 4.631432 3.450689 2.150082 2.709144 15 O 4.860858 4.188812 2.992946 2.649776 3.696413 16 S 4.659813 3.753571 2.801422 3.163604 4.255532 17 O 4.425760 3.653554 3.242808 3.815378 4.578891 18 H 4.044062 2.698251 2.147157 3.463815 4.642158 19 H 4.925500 4.220753 2.781698 2.170401 3.457376 6 7 8 9 10 6 C 0.000000 7 H 4.933274 0.000000 8 H 2.180177 5.557754 0.000000 9 H 3.438018 3.704331 2.491073 0.000000 10 C 4.230081 1.083869 4.593097 2.664005 0.000000 11 C 3.691621 2.697920 5.302972 4.634375 2.886800 12 H 2.134633 4.936200 4.305210 5.002834 4.643345 13 H 1.087837 6.015209 2.463682 4.306830 5.315876 14 H 4.051648 3.722300 5.923012 5.575639 3.950268 15 O 4.654899 2.765129 5.864950 4.814983 2.857513 16 S 4.879199 2.534712 5.543815 4.083386 2.310593 17 O 4.849390 3.616195 5.106546 3.814680 3.018919 18 H 4.869224 1.801241 4.761197 2.443006 1.082735 19 H 4.614636 2.105591 6.008796 4.924820 2.687810 11 12 13 14 15 11 C 0.000000 12 H 2.657766 0.000000 13 H 4.589493 2.495501 0.000000 14 H 1.083064 2.460966 4.774148 0.000000 15 O 2.097010 4.033059 5.568814 2.518661 0.000000 16 S 3.113201 4.874517 5.851391 3.802819 1.451886 17 O 4.152222 5.293684 5.718888 4.798473 2.612723 18 H 3.967983 5.588137 5.928396 5.026603 3.692584 19 H 1.084273 3.718908 5.569998 1.811093 2.158433 16 17 18 19 16 S 0.000000 17 O 1.426275 0.000000 18 H 2.778899 3.154901 0.000000 19 H 3.054318 4.320669 3.719695 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 2.513354 -1.171049 -0.226112 2 6 0 1.423859 -1.401004 0.544368 3 6 0 0.484792 -0.334026 0.880069 4 6 0 0.760436 0.999505 0.353721 5 6 0 1.934025 1.173067 -0.496974 6 6 0 2.777053 0.148129 -0.763257 7 1 0 -1.255256 0.128152 2.078798 8 1 0 3.218040 -1.966583 -0.468817 9 1 0 1.210211 -2.392389 0.942832 10 6 0 -0.688036 -0.620570 1.538013 11 6 0 -0.130926 2.023752 0.522729 12 1 0 2.108590 2.170720 -0.900888 13 1 0 3.660804 0.277441 -1.384266 14 1 0 -0.063029 2.946020 -0.041043 15 8 0 -1.761824 1.131503 -0.447586 16 16 0 -2.060149 -0.280605 -0.289710 17 8 0 -1.807542 -1.381697 -1.160369 18 1 0 -0.922215 -1.628173 1.857718 19 1 0 -0.887178 2.049203 1.299313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6598266 0.8138842 0.6906753 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 341.2851099386 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.015849 0.002907 0.010146 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540153167350E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 -0.000170739 0.000236178 0.000183764 2 6 0.000271560 0.000134215 -0.000223725 3 6 -0.001072147 0.000321482 0.000284018 4 6 -0.001074304 -0.001199719 0.000275736 5 6 0.000297445 0.000130542 -0.000326800 6 6 -0.000124281 -0.000352432 -0.000017308 7 1 -0.000205512 0.000052015 -0.000382798 8 1 0.000004622 -0.000002755 -0.000001680 9 1 0.000001830 -0.000003500 0.000012930 10 6 0.000898122 -0.000033967 0.000158610 11 6 0.001688649 0.000087518 0.000627289 12 1 -0.000002827 -0.000004936 0.000002230 13 1 0.000014648 -0.000000931 0.000006521 14 1 -0.000215825 0.000361115 -0.000156330 15 8 -0.000463661 0.001475613 0.000002881 16 16 0.000417034 -0.000966800 -0.000024309 17 8 -0.000037712 -0.000115714 0.000152029 18 1 -0.000172630 -0.000098870 -0.000280807 19 1 -0.000054272 -0.000019056 -0.000292250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688649 RMS 0.000474647 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 0.001446996 RMS 0.000325524 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08145 0.00700 0.00849 0.00911 0.01115 Eigenvalues --- 0.01648 0.01666 0.01981 0.02276 0.02312 Eigenvalues --- 0.02634 0.02732 0.02912 0.03055 0.03278 Eigenvalues --- 0.03736 0.06434 0.07718 0.07949 0.08570 Eigenvalues --- 0.09560 0.10290 0.10823 0.10943 0.11158 Eigenvalues --- 0.11277 0.13883 0.14845 0.15014 0.16502 Eigenvalues --- 0.19545 0.21290 0.24455 0.26264 0.26388 Eigenvalues --- 0.26783 0.27155 0.27484 0.27955 0.28063 Eigenvalues --- 0.30040 0.40626 0.41500 0.43241 0.46257 Eigenvalues --- 0.49042 0.57949 0.63699 0.66287 0.70458 Eigenvalues --- 0.82310 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.65581 -0.28768 0.28040 0.23661 -0.21885 R18 R7 R19 A29 R9 1 0.20417 0.16668 -0.16512 -0.13759 0.13498 RFO step: Lambda0=3.464133846D-06 Lambda=-2.96433003D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00563411 RMS(Int)= 0.00001562 Iteration 2 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55883 0.00015 0.00000 0.00006 0.00006 2.55889 R2 2.73736 -0.00026 0.00000 -0.00004 -0.00004 2.73732 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.75990 -0.00021 0.00000 -0.00001 -0.00001 2.75988 R5 2.05908 0.00000 0.00000 -0.00006 -0.00006 2.05901 R6 2.75882 -0.00029 0.00000 0.00019 0.00019 2.75901 R7 2.59830 0.00070 0.00000 -0.00083 -0.00083 2.59748 R8 2.75869 -0.00026 0.00000 -0.00070 -0.00070 2.75799 R9 2.58566 0.00145 0.00000 0.00105 0.00105 2.58671 R10 2.55784 0.00019 0.00000 0.00024 0.00024 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05571 -0.00001 0.00000 -0.00007 -0.00007 2.05565 R13 2.04821 0.00012 0.00000 -0.00025 -0.00025 2.04797 R14 2.04607 0.00014 0.00000 -0.00001 -0.00001 2.04606 R15 2.04669 0.00024 0.00000 0.00042 0.00042 2.04711 R16 3.96277 -0.00019 0.00000 0.00077 0.00076 3.96354 R17 2.04898 0.00018 0.00000 0.00073 0.00073 2.04971 R18 2.74367 0.00112 0.00000 0.00076 0.00076 2.74443 R19 4.07885 0.00001 0.00000 0.00160 0.00161 4.08045 R20 2.69527 0.00019 0.00000 -0.00066 -0.00066 2.69461 A1 2.10846 -0.00005 0.00000 0.00018 0.00018 2.10864 A2 2.12101 0.00002 0.00000 -0.00012 -0.00012 2.12089 A3 2.05370 0.00003 0.00000 -0.00006 -0.00006 2.05365 A4 2.12242 0.00001 0.00000 -0.00020 -0.00020 2.12223 A5 2.11807 -0.00001 0.00000 0.00007 0.00007 2.11814 A6 2.04269 0.00000 0.00000 0.00013 0.00013 2.04282 A7 2.05223 0.00006 0.00000 -0.00016 -0.00017 2.05207 A8 2.10157 -0.00003 0.00000 0.00090 0.00090 2.10247 A9 2.12226 0.00000 0.00000 -0.00050 -0.00050 2.12176 A10 2.06064 0.00002 0.00000 0.00050 0.00050 2.06113 A11 2.11325 0.00022 0.00000 -0.00118 -0.00118 2.11206 A12 2.10214 -0.00021 0.00000 0.00112 0.00112 2.10326 A13 2.12388 0.00004 0.00000 -0.00027 -0.00027 2.12362 A14 2.04132 -0.00001 0.00000 0.00025 0.00025 2.04157 A15 2.11793 -0.00002 0.00000 0.00002 0.00002 2.11795 A16 2.09816 -0.00006 0.00000 0.00003 0.00003 2.09820 A17 2.05763 0.00003 0.00000 0.00004 0.00004 2.05767 A18 2.12736 0.00003 0.00000 -0.00007 -0.00007 2.12730 A19 2.14264 -0.00013 0.00000 0.00029 0.00029 2.14293 A20 2.11732 -0.00011 0.00000 0.00020 0.00020 2.11752 A21 1.96312 0.00003 0.00000 -0.00028 -0.00028 1.96284 A22 2.13211 0.00000 0.00000 0.00125 0.00123 2.13334 A23 1.70216 0.00113 0.00000 0.00352 0.00352 1.70568 A24 2.16567 -0.00025 0.00000 -0.00212 -0.00213 2.16355 A25 1.74184 -0.00067 0.00000 0.00292 0.00292 1.74476 A26 1.97856 0.00017 0.00000 -0.00007 -0.00008 1.97848 A27 2.12154 0.00055 0.00000 -0.00304 -0.00305 2.11849 A28 1.99191 0.00030 0.00000 -0.00541 -0.00541 1.98650 A29 2.27586 -0.00011 0.00000 0.00065 0.00065 2.27651 D1 -0.01493 0.00006 0.00000 0.00019 0.00019 -0.01473 D2 3.12820 0.00011 0.00000 0.00011 0.00011 3.12831 D3 3.13231 -0.00001 0.00000 -0.00002 -0.00002 3.13228 D4 -0.00775 0.00004 0.00000 -0.00011 -0.00011 -0.00785 D5 0.00275 -0.00005 0.00000 -0.00077 -0.00077 0.00197 D6 -3.13147 -0.00005 0.00000 -0.00074 -0.00074 -3.13222 D7 3.13891 0.00002 0.00000 -0.00056 -0.00056 3.13835 D8 0.00469 0.00001 0.00000 -0.00053 -0.00053 0.00416 D9 0.00024 0.00005 0.00000 0.00186 0.00186 0.00210 D10 3.01593 0.00023 0.00000 0.00389 0.00389 3.01982 D11 3.14036 0.00000 0.00000 0.00194 0.00194 -3.14089 D12 -0.12714 0.00018 0.00000 0.00397 0.00397 -0.12317 D13 0.02519 -0.00016 0.00000 -0.00326 -0.00326 0.02192 D14 3.03900 0.00001 0.00000 0.00067 0.00066 3.03967 D15 -2.98892 -0.00034 0.00000 -0.00542 -0.00542 -2.99434 D16 0.02490 -0.00017 0.00000 -0.00149 -0.00150 0.02340 D17 2.79425 -0.00046 0.00000 0.00263 0.00263 2.79688 D18 0.04580 0.00018 0.00000 0.00205 0.00205 0.04785 D19 -0.47839 -0.00026 0.00000 0.00477 0.00477 -0.47362 D20 3.05635 0.00037 0.00000 0.00419 0.00419 3.06054 D21 -0.03812 0.00018 0.00000 0.00283 0.00283 -0.03529 D22 3.11511 0.00011 0.00000 0.00207 0.00207 3.11718 D23 -3.05279 -0.00002 0.00000 -0.00090 -0.00090 -3.05369 D24 0.10045 -0.00010 0.00000 -0.00166 -0.00166 0.09879 D25 -2.89186 -0.00070 0.00000 -0.01366 -0.01366 -2.90553 D26 -1.03113 -0.00074 0.00000 -0.00723 -0.00722 -1.03835 D27 0.38358 0.00008 0.00000 -0.00451 -0.00451 0.37907 D28 0.11893 -0.00051 0.00000 -0.00969 -0.00969 0.10924 D29 1.97967 -0.00055 0.00000 -0.00326 -0.00325 1.97642 D30 -2.88881 0.00027 0.00000 -0.00054 -0.00054 -2.88935 D31 0.02434 -0.00007 0.00000 -0.00080 -0.00080 0.02354 D32 -3.12493 -0.00007 0.00000 -0.00083 -0.00083 -3.12576 D33 -3.12941 0.00001 0.00000 0.00000 0.00000 -3.12941 D34 0.00451 0.00001 0.00000 -0.00003 -0.00003 0.00448 D35 0.69412 -0.00013 0.00000 0.00349 0.00349 0.69761 D36 2.86863 0.00002 0.00000 0.00668 0.00669 2.87532 D37 -1.77884 0.00005 0.00000 -0.00197 -0.00197 -1.78081 D38 -2.34433 -0.00008 0.00000 -0.00002 -0.00002 -2.34434 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.020805 0.001800 NO RMS Displacement 0.005634 0.001200 NO Predicted change in Energy=-1.309793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545261 -1.107054 0.271464 2 6 0 -1.472169 -1.386881 -0.505563 3 6 0 -0.506366 -0.356025 -0.876409 4 6 0 -0.735630 0.996274 -0.376071 5 6 0 -1.894222 1.224555 0.481593 6 6 0 -2.764061 0.231332 0.780469 7 1 0 1.230057 0.030690 -2.106098 8 1 0 -3.270022 -1.875634 0.540449 9 1 0 -1.292368 -2.393035 -0.883077 10 6 0 0.647556 -0.690154 -1.544347 11 6 0 0.184265 1.989163 -0.580167 12 1 0 -2.034879 2.235941 0.863966 13 1 0 -3.636605 0.401046 1.407506 14 1 0 0.146063 2.930862 -0.046078 15 8 0 1.801256 1.081345 0.399809 16 16 0 2.059805 -0.342114 0.273095 17 8 0 1.787848 -1.415086 1.172006 18 1 0 0.846735 -1.710036 -1.848438 19 1 0 0.932042 1.970268 -1.365634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354106 0.000000 3 C 2.457387 1.460468 0.000000 4 C 2.849220 2.497737 1.460005 0.000000 5 C 2.429899 2.823510 2.503707 1.459464 0.000000 6 C 1.448529 2.437515 2.861367 2.457082 1.353676 7 H 4.604378 3.445758 2.162603 2.790927 4.228780 8 H 1.090113 2.136656 3.457527 3.938402 3.392265 9 H 2.134585 1.089583 2.183404 3.471949 3.912993 10 C 3.696628 2.461246 1.374525 2.474291 3.772424 11 C 4.214516 3.761252 2.462649 1.368828 2.456026 12 H 3.433244 3.913706 3.476139 2.182318 1.090364 13 H 2.180823 3.397250 3.948142 3.457037 2.138079 14 H 4.863005 4.633865 3.452352 2.151489 2.711583 15 O 4.868036 4.198470 3.003313 2.654245 3.699156 16 S 4.668166 3.764663 2.811902 3.166569 4.258199 17 O 4.436405 3.666435 3.252850 3.818264 4.582796 18 H 4.045147 2.699085 2.146874 3.463504 4.642598 19 H 4.923580 4.217867 2.778489 2.170030 3.457760 6 7 8 9 10 6 C 0.000000 7 H 4.932090 0.000000 8 H 2.180118 5.557787 0.000000 9 H 3.438105 3.705786 2.491033 0.000000 10 C 4.230016 1.083738 4.593382 2.664655 0.000000 11 C 3.692414 2.694024 5.303257 4.634205 2.884965 12 H 2.134745 4.933986 4.305263 5.003089 4.643001 13 H 1.087802 6.013899 2.463624 4.306868 5.315844 14 H 4.054560 3.718834 5.925880 5.577950 3.950704 15 O 4.659350 2.776637 5.872084 4.825725 2.872103 16 S 4.884256 2.547160 5.552497 4.096349 2.327806 17 O 4.856322 3.625930 5.117912 3.829814 3.033870 18 H 4.870104 1.800959 4.762551 2.444212 1.082730 19 H 4.614199 2.097395 6.006784 4.921308 2.681551 11 12 13 14 15 11 C 0.000000 12 H 2.659138 0.000000 13 H 4.590426 2.495557 0.000000 14 H 1.083285 2.463250 4.777181 0.000000 15 O 2.097414 4.032922 5.572127 2.521743 0.000000 16 S 3.111361 4.874622 5.855619 3.804820 1.452288 17 O 4.150964 5.295104 5.725250 4.802754 2.613166 18 H 3.966290 5.588521 5.929434 5.027661 3.709115 19 H 1.084660 3.720796 5.570037 1.811555 2.159283 16 17 18 19 16 S 0.000000 17 O 1.425928 0.000000 18 H 2.800652 3.177384 0.000000 19 H 3.050311 4.316554 3.712818 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 2.518477 -1.166283 -0.232453 2 6 0 1.432162 -1.400782 0.541195 3 6 0 0.490984 -0.337069 0.881293 4 6 0 0.759906 0.997474 0.353758 5 6 0 1.930973 1.176448 -0.498652 6 6 0 2.776640 0.154439 -0.768441 7 1 0 -1.244434 0.121898 2.087329 8 1 0 3.224815 -1.959318 -0.478474 9 1 0 1.222815 -2.393367 0.938863 10 6 0 -0.676688 -0.626105 1.546363 11 6 0 -0.135045 2.018387 0.528369 12 1 0 2.101367 2.175182 -0.901628 13 1 0 3.658370 0.287434 -1.391479 14 1 0 -0.067690 2.946842 -0.025653 15 8 0 -1.767536 1.132076 -0.445579 16 16 0 -2.064611 -0.280995 -0.290278 17 8 0 -1.813887 -1.380152 -1.163353 18 1 0 -0.905179 -1.633509 1.870758 19 1 0 -0.889344 2.036316 1.307598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574356 0.8108833 0.6894802 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 341.0888028114 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001207 -0.000972 -0.000759 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540789735123E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 -0.000008535 0.000014411 0.000006089 2 6 0.000011355 -0.000006071 -0.000000050 3 6 0.000079831 -0.000000784 0.000046984 4 6 -0.000085894 0.000006011 0.000002677 5 6 0.000018356 0.000001373 -0.000028887 6 6 -0.000003119 -0.000022586 -0.000002351 7 1 0.000021723 -0.000039343 0.000064221 8 1 0.000000894 -0.000000041 0.000000231 9 1 -0.000000023 0.000001407 -0.000000694 10 6 0.000060103 0.000070137 0.000115437 11 6 0.000232618 -0.000018947 0.000065551 12 1 -0.000000810 -0.000000833 0.000000495 13 1 0.000000354 0.000000764 -0.000000175 14 1 -0.000051580 -0.000008012 0.000018111 15 8 -0.000112743 0.000012232 -0.000103641 16 16 -0.000183268 -0.000088544 -0.000215809 17 8 0.000001754 0.000023176 -0.000039998 18 1 0.000053738 0.000044492 0.000088954 19 1 -0.000034757 0.000011157 -0.000017145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232618 RMS 0.000064367 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 0.000836357 RMS 0.000184706 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06838 -0.00042 0.00790 0.00875 0.01115 Eigenvalues --- 0.01359 0.01675 0.01920 0.02238 0.02279 Eigenvalues --- 0.02463 0.02737 0.02857 0.03040 0.03228 Eigenvalues --- 0.03701 0.06329 0.07918 0.07978 0.08568 Eigenvalues --- 0.09630 0.10287 0.10823 0.10943 0.11158 Eigenvalues --- 0.11277 0.13878 0.14846 0.15029 0.16502 Eigenvalues --- 0.19580 0.22253 0.24610 0.26264 0.26387 Eigenvalues --- 0.26788 0.27153 0.27486 0.27990 0.28064 Eigenvalues --- 0.29999 0.40648 0.41574 0.43291 0.46253 Eigenvalues --- 0.49269 0.58655 0.63699 0.66287 0.70492 Eigenvalues --- 0.83751 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 R18 1 -0.67500 -0.26130 0.24492 0.23401 0.20363 D17 R19 A28 R7 D18 1 -0.20306 -0.16495 -0.16047 0.15880 0.14148 RFO step: Lambda0=5.994403767D-06 Lambda=-4.29867055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12536218 RMS(Int)= 0.01634360 Iteration 2 RMS(Cart)= 0.03698726 RMS(Int)= 0.00122326 Iteration 3 RMS(Cart)= 0.00150991 RMS(Int)= 0.00076096 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00076095 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00002 0.00000 0.00093 0.00104 2.55993 R2 2.73732 0.00002 0.00000 0.00031 0.00076 2.73809 R3 2.06001 0.00000 0.00000 0.00041 0.00041 2.06043 R4 2.75988 -0.00002 0.00000 -0.00307 -0.00339 2.75650 R5 2.05901 0.00000 0.00000 0.00066 0.00066 2.05968 R6 2.75901 -0.00017 0.00000 0.00300 0.00252 2.76153 R7 2.59748 -0.00004 0.00000 0.00187 0.00187 2.59935 R8 2.75799 -0.00004 0.00000 -0.00363 -0.00373 2.75426 R9 2.58671 -0.00011 0.00000 -0.00458 -0.00458 2.58213 R10 2.55808 0.00003 0.00000 0.00048 0.00084 2.55892 R11 2.06049 0.00000 0.00000 -0.00035 -0.00035 2.06014 R12 2.05565 0.00000 0.00000 0.00048 0.00048 2.05613 R13 2.04797 -0.00005 0.00000 0.00134 0.00134 2.04931 R14 2.04606 -0.00006 0.00000 -0.00056 -0.00056 2.04550 R15 2.04711 0.00000 0.00000 -0.00415 -0.00415 2.04296 R16 3.96354 -0.00031 0.00000 0.10167 0.10176 4.06530 R17 2.04971 -0.00002 0.00000 0.00391 0.00475 2.05446 R18 2.74443 0.00005 0.00000 0.00607 0.00607 2.75049 R19 4.08045 -0.00006 0.00000 -0.02501 -0.02552 4.05493 R20 2.69461 -0.00004 0.00000 0.00297 0.00297 2.69758 A1 2.10864 0.00000 0.00000 0.00219 0.00153 2.11016 A2 2.12089 0.00000 0.00000 -0.00159 -0.00133 2.11956 A3 2.05365 0.00000 0.00000 -0.00069 -0.00043 2.05322 A4 2.12223 -0.00005 0.00000 -0.00315 -0.00460 2.11763 A5 2.11814 0.00003 0.00000 0.00012 0.00072 2.11886 A6 2.04282 0.00002 0.00000 0.00306 0.00367 2.04649 A7 2.05207 0.00004 0.00000 0.00030 -0.00176 2.05030 A8 2.10247 0.00015 0.00000 0.00705 0.00802 2.11049 A9 2.12176 -0.00021 0.00000 -0.00671 -0.00564 2.11612 A10 2.06113 0.00006 0.00000 0.00512 0.00284 2.06397 A11 2.11206 -0.00041 0.00000 -0.02316 -0.02279 2.08927 A12 2.10326 0.00033 0.00000 0.02421 0.02471 2.12796 A13 2.12362 -0.00006 0.00000 -0.00442 -0.00534 2.11827 A14 2.04157 0.00003 0.00000 0.00177 0.00220 2.04377 A15 2.11795 0.00003 0.00000 0.00275 0.00319 2.12114 A16 2.09820 0.00000 0.00000 0.00179 0.00144 2.09963 A17 2.05767 0.00000 0.00000 -0.00074 -0.00058 2.05709 A18 2.12730 0.00000 0.00000 -0.00111 -0.00095 2.12635 A19 2.14293 0.00004 0.00000 0.00321 0.00320 2.14613 A20 2.11752 0.00003 0.00000 0.00495 0.00494 2.12246 A21 1.96284 -0.00002 0.00000 -0.00585 -0.00586 1.95698 A22 2.13334 0.00000 0.00000 0.01817 0.01678 2.15012 A23 1.70568 -0.00084 0.00000 -0.05469 -0.05564 1.65004 A24 2.16355 0.00009 0.00000 -0.00806 -0.00915 2.15440 A25 1.74476 0.00067 0.00000 0.18102 0.18015 1.92491 A26 1.97848 -0.00007 0.00000 -0.01905 -0.01913 1.95935 A27 2.11849 -0.00053 0.00000 -0.06440 -0.06713 2.05136 A28 1.98650 -0.00038 0.00000 -0.16416 -0.16085 1.82565 A29 2.27651 0.00003 0.00000 0.00096 0.00096 2.27747 D1 -0.01473 -0.00004 0.00000 -0.02477 -0.02475 -0.03948 D2 3.12831 -0.00008 0.00000 -0.04839 -0.04859 3.07972 D3 3.13228 0.00001 0.00000 -0.00593 -0.00584 3.12644 D4 -0.00785 -0.00003 0.00000 -0.02955 -0.02968 -0.03754 D5 0.00197 0.00003 0.00000 -0.03825 -0.03811 -0.03614 D6 -3.13222 0.00004 0.00000 -0.02962 -0.02965 3.12132 D7 3.13835 -0.00002 0.00000 -0.05639 -0.05633 3.08202 D8 0.00416 -0.00001 0.00000 -0.04776 -0.04787 -0.04371 D9 0.00210 -0.00002 0.00000 0.11241 0.11199 0.11409 D10 3.01982 -0.00017 0.00000 0.11768 0.11725 3.13707 D11 -3.14089 0.00002 0.00000 0.13505 0.13488 -3.00601 D12 -0.12317 -0.00013 0.00000 0.14032 0.14014 0.01697 D13 0.02192 0.00009 0.00000 -0.13668 -0.13677 -0.11485 D14 3.03967 0.00000 0.00000 -0.07847 -0.07924 2.96043 D15 -2.99434 0.00021 0.00000 -0.14304 -0.14308 -3.13742 D16 0.02340 0.00012 0.00000 -0.08484 -0.08555 -0.06215 D17 2.79688 0.00012 0.00000 0.06624 0.06637 2.86324 D18 0.04785 -0.00002 0.00000 0.06021 0.06033 0.10818 D19 -0.47362 -0.00002 0.00000 0.07228 0.07216 -0.40146 D20 3.06054 -0.00015 0.00000 0.06625 0.06612 3.12666 D21 -0.03529 -0.00011 0.00000 0.08064 0.08063 0.04534 D22 3.11718 -0.00007 0.00000 0.07023 0.07043 -3.09558 D23 -3.05369 0.00004 0.00000 0.02623 0.02530 -3.02838 D24 0.09879 0.00007 0.00000 0.01582 0.01510 0.11388 D25 -2.90553 0.00032 0.00000 -0.21469 -0.21480 -3.12032 D26 -1.03835 0.00056 0.00000 -0.02454 -0.02457 -1.06292 D27 0.37907 0.00014 0.00000 -0.13187 -0.13150 0.24757 D28 0.10924 0.00021 0.00000 -0.15654 -0.15680 -0.04756 D29 1.97642 0.00044 0.00000 0.03361 0.03343 2.00984 D30 -2.88935 0.00003 0.00000 -0.07372 -0.07350 -2.96285 D31 0.02354 0.00004 0.00000 0.00833 0.00819 0.03173 D32 -3.12576 0.00003 0.00000 -0.00065 -0.00061 -3.12637 D33 -3.12941 0.00001 0.00000 0.01918 0.01884 -3.11057 D34 0.00448 0.00000 0.00000 0.01021 0.01004 0.01451 D35 0.69761 0.00006 0.00000 0.24109 0.24111 0.93872 D36 2.87532 0.00000 0.00000 0.29541 0.29642 -3.11145 D37 -1.78081 -0.00002 0.00000 -0.23409 -0.23553 -2.01634 D38 -2.34434 0.00005 0.00000 -0.16760 -0.16616 -2.51050 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.492383 0.001800 NO RMS Displacement 0.131094 0.001200 NO Predicted change in Energy=-1.619242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522156 -1.097775 0.319170 2 6 0 -1.413218 -1.384389 -0.404156 3 6 0 -0.496705 -0.334763 -0.835458 4 6 0 -0.737687 1.017521 -0.336689 5 6 0 -1.950116 1.262821 0.434107 6 6 0 -2.810942 0.260815 0.731775 7 1 0 1.194443 0.110041 -2.113555 8 1 0 -3.215787 -1.879258 0.630584 9 1 0 -1.158098 -2.410117 -0.670148 10 6 0 0.629737 -0.635896 -1.565181 11 6 0 0.202635 1.989265 -0.533085 12 1 0 -2.133170 2.287162 0.759228 13 1 0 -3.725101 0.437875 1.294647 14 1 0 0.091404 3.002131 -0.171856 15 8 0 1.737910 0.966838 0.573940 16 16 0 2.045815 -0.402784 0.189486 17 8 0 1.893173 -1.624758 0.911448 18 1 0 0.820846 -1.638429 -1.925825 19 1 0 1.031060 1.889157 -1.229958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354655 0.000000 3 C 2.453122 1.458675 0.000000 4 C 2.844109 2.496009 1.461340 0.000000 5 C 2.431636 2.828191 2.505290 1.457492 0.000000 6 C 1.448933 2.439399 2.857731 2.452061 1.354121 7 H 4.603268 3.457638 2.165955 2.777391 4.208056 8 H 1.090330 2.136548 3.453716 3.932929 3.393109 9 H 2.135801 1.089934 2.184459 3.469386 3.916267 10 C 3.701154 2.466148 1.375517 2.472413 3.775966 11 C 4.204835 3.742879 2.445733 1.366405 2.469315 12 H 3.435515 3.918173 3.477863 2.181833 1.090177 13 H 2.181022 3.398733 3.944219 3.452809 2.138139 14 H 4.886822 4.643211 3.452694 2.157137 2.749580 15 O 4.740854 4.051487 2.945178 2.638256 3.702525 16 S 4.622357 3.644292 2.742179 3.168913 4.336075 17 O 4.485938 3.566625 3.229131 3.932036 4.830822 18 H 4.063001 2.714969 2.150439 3.465321 4.654543 19 H 4.893557 4.168039 2.726814 2.164751 3.471141 6 7 8 9 10 6 C 0.000000 7 H 4.915460 0.000000 8 H 2.180379 5.562171 0.000000 9 H 3.439645 3.737521 2.491546 0.000000 10 C 4.233009 1.084449 4.599499 2.673068 0.000000 11 C 3.697168 2.648217 5.291994 4.607053 2.852913 12 H 2.136870 4.905685 4.306701 5.005828 4.645514 13 H 1.088055 5.993766 2.463633 4.308247 5.319419 14 H 4.093284 3.653912 5.950579 5.576914 3.932734 15 O 4.606021 2.872645 5.713370 4.619355 2.893553 16 S 4.931787 2.508351 5.482609 3.877294 2.266821 17 O 5.071130 3.556459 5.123000 3.525406 2.950900 18 H 4.884654 1.797767 4.784103 2.467477 1.082432 19 H 4.610951 1.993161 5.974804 4.856908 2.578629 11 12 13 14 15 11 C 0.000000 12 H 2.686037 0.000000 13 H 4.601578 2.498156 0.000000 14 H 1.081090 2.515318 4.826153 0.000000 15 O 2.151263 4.094245 5.535676 2.722060 0.000000 16 S 3.105048 5.002432 5.935618 3.942555 1.455499 17 O 4.243319 5.615846 5.997191 5.082127 2.618089 18 H 3.934727 5.598749 5.945429 5.014308 3.725218 19 H 1.087172 3.758672 5.576820 1.800345 2.145777 16 17 18 19 16 S 0.000000 17 O 1.427497 0.000000 18 H 2.738962 3.033182 0.000000 19 H 2.880547 4.204338 3.601706 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 2.419088 -1.300212 -0.243255 2 6 0 1.268456 -1.464501 0.452551 3 6 0 0.444756 -0.323526 0.836514 4 6 0 0.827204 0.988573 0.319171 5 6 0 2.078177 1.100893 -0.420244 6 6 0 2.847343 0.015518 -0.673205 7 1 0 -1.230659 0.307476 2.055606 8 1 0 3.043295 -2.150563 -0.519099 9 1 0 0.909469 -2.455352 0.730577 10 6 0 -0.724853 -0.500465 1.538479 11 6 0 -0.021175 2.049146 0.469167 12 1 0 2.366942 2.095900 -0.759452 13 1 0 3.789310 0.092752 -1.212275 14 1 0 0.196017 3.038751 0.091984 15 8 0 -1.616039 1.152858 -0.662648 16 16 0 -2.063599 -0.172658 -0.261182 17 8 0 -2.008469 -1.419118 -0.954756 18 1 0 -1.020529 -1.472226 1.912533 19 1 0 -0.874165 2.043309 1.143198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6891970 0.8169443 0.6792152 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 341.3872010913 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 0.017098 0.003059 0.028771 Ang= 3.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250571987004E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9999 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 0.001033705 -0.000883380 0.000436967 2 6 -0.001148354 -0.000377260 0.000410417 3 6 0.001192027 -0.002068657 0.000818813 4 6 0.001579691 0.002748840 -0.004340263 5 6 -0.001110589 -0.000185573 0.001148072 6 6 0.000050245 0.001287791 -0.000283477 7 1 -0.001338700 0.000461926 -0.002132220 8 1 -0.000115679 0.000080889 -0.000184213 9 1 -0.000647343 0.000096978 -0.001265083 10 6 -0.001805421 -0.000363557 -0.000783640 11 6 -0.006560132 0.002346299 -0.006516271 12 1 0.000084898 -0.000031980 0.000043075 13 1 0.000042460 -0.000037262 0.000044824 14 1 0.001962252 -0.001613500 0.005887390 15 8 0.003165447 -0.004463305 -0.002795610 16 16 0.004461839 0.002773678 0.008136066 17 8 -0.000299870 -0.000176687 0.000522263 18 1 -0.000112847 -0.001111560 0.000216312 19 1 -0.000433630 0.001516322 0.000636578 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136066 RMS 0.002384764 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 0.015556986 RMS 0.003810859 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07210 0.00412 0.00802 0.00889 0.01115 Eigenvalues --- 0.01675 0.01700 0.01978 0.02278 0.02293 Eigenvalues --- 0.02556 0.02739 0.02864 0.03041 0.03253 Eigenvalues --- 0.03713 0.06352 0.07934 0.07988 0.08497 Eigenvalues --- 0.09586 0.10289 0.10822 0.10941 0.11157 Eigenvalues --- 0.11275 0.13848 0.14843 0.15004 0.16456 Eigenvalues --- 0.19558 0.22540 0.24694 0.26260 0.26383 Eigenvalues --- 0.26793 0.27137 0.27481 0.28005 0.28065 Eigenvalues --- 0.30004 0.40644 0.41559 0.43306 0.46247 Eigenvalues --- 0.49276 0.58713 0.63675 0.66277 0.70492 Eigenvalues --- 0.83987 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.67985 0.27726 -0.27248 0.24809 -0.21335 R18 R7 R19 A29 R9 1 0.19887 0.15566 -0.15045 -0.13510 0.13151 RFO step: Lambda0=2.423736658D-03 Lambda=-6.19117172D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07294794 RMS(Int)= 0.00359369 Iteration 2 RMS(Cart)= 0.00414998 RMS(Int)= 0.00038099 Iteration 3 RMS(Cart)= 0.00002277 RMS(Int)= 0.00038062 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55993 -0.00086 0.00000 0.00005 0.00006 2.55999 R2 2.73809 0.00003 0.00000 -0.00190 -0.00182 2.73627 R3 2.06043 -0.00004 0.00000 -0.00033 -0.00033 2.06010 R4 2.75650 0.00100 0.00000 0.00134 0.00127 2.75777 R5 2.05968 0.00007 0.00000 -0.00038 -0.00038 2.05930 R6 2.76153 0.00427 0.00000 -0.00451 -0.00460 2.75694 R7 2.59935 -0.00101 0.00000 0.00217 0.00217 2.60152 R8 2.75426 0.00152 0.00000 0.00122 0.00122 2.75548 R9 2.58213 0.00101 0.00000 0.00794 0.00794 2.59007 R10 2.55892 -0.00097 0.00000 0.00015 0.00023 2.55915 R11 2.06014 -0.00003 0.00000 0.00014 0.00014 2.06028 R12 2.05613 -0.00002 0.00000 -0.00045 -0.00045 2.05568 R13 2.04931 0.00070 0.00000 -0.00113 -0.00113 2.04818 R14 2.04550 0.00094 0.00000 0.00145 0.00145 2.04695 R15 2.04296 0.00025 0.00000 0.00458 0.00458 2.04754 R16 4.06530 0.00723 0.00000 -0.12535 -0.12505 3.94024 R17 2.05446 0.00019 0.00000 -0.00411 -0.00402 2.05044 R18 2.75049 -0.00385 0.00000 -0.00208 -0.00208 2.74841 R19 4.05493 0.00137 0.00000 0.00931 0.00897 4.06390 R20 2.69758 0.00045 0.00000 -0.00126 -0.00126 2.69632 A1 2.11016 0.00002 0.00000 -0.00103 -0.00119 2.10897 A2 2.11956 0.00003 0.00000 0.00048 0.00053 2.12009 A3 2.05322 -0.00003 0.00000 0.00077 0.00082 2.05404 A4 2.11763 0.00072 0.00000 0.00294 0.00262 2.12025 A5 2.11886 -0.00024 0.00000 -0.00047 -0.00035 2.11851 A6 2.04649 -0.00046 0.00000 -0.00220 -0.00208 2.04441 A7 2.05030 -0.00029 0.00000 0.00266 0.00224 2.05254 A8 2.11049 -0.00272 0.00000 -0.00587 -0.00570 2.10479 A9 2.11612 0.00323 0.00000 0.00241 0.00263 2.11876 A10 2.06397 -0.00213 0.00000 -0.00076 -0.00141 2.06256 A11 2.08927 0.00960 0.00000 0.01617 0.01599 2.10526 A12 2.12796 -0.00744 0.00000 -0.01808 -0.01814 2.10982 A13 2.11827 0.00140 0.00000 0.00382 0.00363 2.12191 A14 2.04377 -0.00075 0.00000 -0.00092 -0.00085 2.04293 A15 2.12114 -0.00066 0.00000 -0.00290 -0.00283 2.11831 A16 2.09963 0.00023 0.00000 -0.00117 -0.00124 2.09839 A17 2.05709 -0.00014 0.00000 0.00095 0.00098 2.05807 A18 2.12635 -0.00009 0.00000 0.00030 0.00033 2.12667 A19 2.14613 -0.00058 0.00000 -0.00656 -0.00669 2.13944 A20 2.12246 -0.00058 0.00000 -0.00680 -0.00694 2.11552 A21 1.95698 0.00054 0.00000 0.00416 0.00402 1.96100 A22 2.15012 -0.00326 0.00000 -0.01642 -0.01742 2.13270 A23 1.65004 0.01556 0.00000 0.03986 0.03895 1.68900 A24 2.15440 0.00035 0.00000 0.01068 0.01024 2.16464 A25 1.92491 -0.01428 0.00000 -0.13611 -0.13691 1.78800 A26 1.95935 0.00287 0.00000 0.01434 0.01478 1.97413 A27 2.05136 0.01479 0.00000 0.06299 0.06153 2.11288 A28 1.82565 0.01166 0.00000 0.09245 0.09397 1.91961 A29 2.27747 -0.00116 0.00000 -0.00378 -0.00378 2.27369 D1 -0.03948 0.00076 0.00000 0.01131 0.01131 -0.02817 D2 3.07972 0.00182 0.00000 0.02640 0.02632 3.10604 D3 3.12644 -0.00029 0.00000 0.00086 0.00089 3.12734 D4 -0.03754 0.00078 0.00000 0.01595 0.01589 -0.02164 D5 -0.03614 -0.00050 0.00000 0.01570 0.01575 -0.02039 D6 3.12132 -0.00058 0.00000 0.01064 0.01061 3.13193 D7 3.08202 0.00050 0.00000 0.02576 0.02579 3.10780 D8 -0.04371 0.00042 0.00000 0.02070 0.02065 -0.02306 D9 0.11409 -0.00009 0.00000 -0.05239 -0.05255 0.06154 D10 3.13707 0.00222 0.00000 -0.05969 -0.05988 3.07720 D11 -3.00601 -0.00111 0.00000 -0.06690 -0.06696 -3.07297 D12 0.01697 0.00120 0.00000 -0.07420 -0.07429 -0.05731 D13 -0.11485 -0.00072 0.00000 0.06701 0.06699 -0.04786 D14 2.96043 -0.00046 0.00000 0.02180 0.02135 2.98178 D15 -3.13742 -0.00260 0.00000 0.07493 0.07498 -3.06245 D16 -0.06215 -0.00234 0.00000 0.02972 0.02934 -0.03281 D17 2.86324 -0.00321 0.00000 -0.06504 -0.06498 2.79826 D18 0.10818 -0.00130 0.00000 -0.03620 -0.03618 0.07199 D19 -0.40146 -0.00108 0.00000 -0.07263 -0.07265 -0.47411 D20 3.12666 0.00083 0.00000 -0.04379 -0.04385 3.08281 D21 0.04534 0.00111 0.00000 -0.04318 -0.04316 0.00218 D22 -3.09558 0.00053 0.00000 -0.03456 -0.03445 -3.13003 D23 -3.02838 0.00016 0.00000 0.00170 0.00123 -3.02715 D24 0.11388 -0.00042 0.00000 0.01031 0.00994 0.12382 D25 -3.12032 -0.00081 0.00000 0.16945 0.16924 -2.95108 D26 -1.06292 -0.00822 0.00000 0.02032 0.02022 -1.04270 D27 0.24757 -0.00096 0.00000 0.11797 0.11827 0.36584 D28 -0.04756 -0.00029 0.00000 0.12327 0.12307 0.07551 D29 2.00984 -0.00771 0.00000 -0.02585 -0.02595 1.98389 D30 -2.96285 -0.00045 0.00000 0.07179 0.07209 -2.89076 D31 0.03173 -0.00052 0.00000 0.00125 0.00116 0.03289 D32 -3.12637 -0.00044 0.00000 0.00652 0.00652 -3.11986 D33 -3.11057 0.00008 0.00000 -0.00775 -0.00792 -3.11848 D34 0.01451 0.00017 0.00000 -0.00248 -0.00257 0.01195 D35 0.93872 0.00026 0.00000 -0.10040 -0.10078 0.83794 D36 -3.11145 -0.00073 0.00000 -0.15083 -0.14959 3.02214 D37 -2.01634 0.00029 0.00000 0.08555 0.08635 -1.92999 D38 -2.51050 -0.00008 0.00000 0.04707 0.04626 -2.46424 Item Value Threshold Converged? Maximum Force 0.015557 0.000450 NO RMS Force 0.003811 0.000300 NO Maximum Displacement 0.264760 0.001800 NO RMS Displacement 0.073907 0.001200 NO Predicted change in Energy=-2.370990D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541788 -1.099744 0.293536 2 6 0 -1.450114 -1.387768 -0.455112 3 6 0 -0.507936 -0.349379 -0.859766 4 6 0 -0.738568 1.003127 -0.363835 5 6 0 -1.923491 1.245044 0.450778 6 6 0 -2.793733 0.251316 0.749367 7 1 0 1.190377 0.054850 -2.136180 8 1 0 -3.252521 -1.873392 0.584693 9 1 0 -1.234394 -2.406812 -0.775327 10 6 0 0.634790 -0.672806 -1.556028 11 6 0 0.201305 1.983722 -0.547217 12 1 0 -2.083785 2.264520 0.802384 13 1 0 -3.689441 0.430895 1.339967 14 1 0 0.140429 2.942623 -0.046415 15 8 0 1.748316 1.036998 0.481404 16 16 0 2.075389 -0.357187 0.227351 17 8 0 1.905442 -1.509427 1.051553 18 1 0 0.828275 -1.689401 -1.876051 19 1 0 0.975491 1.948279 -1.306628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354690 0.000000 3 C 2.455546 1.459348 0.000000 4 C 2.847070 2.496199 1.458908 0.000000 5 C 2.430030 2.824256 2.502699 1.458136 0.000000 6 C 1.447972 2.437761 2.859198 2.455228 1.354242 7 H 4.600616 3.446641 2.162615 2.785905 4.219607 8 H 1.090158 2.136748 3.455694 3.936245 3.392476 9 H 2.135456 1.089735 2.183553 3.470282 3.913341 10 C 3.700515 2.463740 1.376666 2.473093 3.774946 11 C 4.211792 3.755345 2.458469 1.370604 2.460975 12 H 3.433215 3.914338 3.475415 2.181922 1.090253 13 H 2.180592 3.397709 3.945836 3.455147 2.138241 14 H 4.863187 4.631323 3.452419 2.152913 2.718224 15 O 4.796452 4.121469 2.968409 2.626817 3.677824 16 S 4.676975 3.735910 2.802758 3.180929 4.313711 17 O 4.529932 3.680298 3.289870 3.912421 4.754868 18 H 4.051189 2.702056 2.148012 3.462875 4.647291 19 H 4.921608 4.211633 2.771187 2.172595 3.462241 6 7 8 9 10 6 C 0.000000 7 H 4.923222 0.000000 8 H 2.179905 5.555232 0.000000 9 H 3.438296 3.713653 2.491390 0.000000 10 C 4.233630 1.083853 4.597312 2.666482 0.000000 11 C 3.694944 2.687678 5.299760 4.624939 2.874500 12 H 2.135375 4.923203 4.305304 5.003197 4.645496 13 H 1.087818 6.003135 2.463956 4.307471 5.320142 14 H 4.060260 3.716012 5.924897 5.571168 3.949006 15 O 4.617284 2.850905 5.787003 4.726073 2.883487 16 S 4.934686 2.557205 5.550963 4.020074 2.314169 17 O 5.027303 3.622143 5.191821 3.741839 3.018935 18 H 4.876284 1.800332 4.768858 2.445583 1.083198 19 H 4.616692 2.078318 6.004860 4.912504 2.654876 11 12 13 14 15 11 C 0.000000 12 H 2.668690 0.000000 13 H 4.594631 2.495858 0.000000 14 H 1.083513 2.475360 4.785262 0.000000 15 O 2.085088 4.036686 5.538383 2.548588 0.000000 16 S 3.097095 4.950023 5.923871 3.835070 1.454397 17 O 4.202646 5.497153 5.928806 4.913406 2.614199 18 H 3.956100 5.593531 5.937018 5.027559 3.719855 19 H 1.085046 3.729223 5.573913 1.809471 2.150524 16 17 18 19 16 S 0.000000 17 O 1.426832 0.000000 18 H 2.784670 3.124668 0.000000 19 H 2.979604 4.287372 3.684920 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 2.482973 -1.232684 -0.255757 2 6 0 1.365675 -1.443873 0.480604 3 6 0 0.482300 -0.345077 0.857421 4 6 0 0.800876 0.983906 0.346809 5 6 0 2.009377 1.142531 -0.453519 6 6 0 2.822180 0.094148 -0.725946 7 1 0 -1.206045 0.178654 2.103254 8 1 0 3.149736 -2.051716 -0.526047 9 1 0 1.084513 -2.443436 0.811277 10 6 0 -0.687363 -0.589282 1.541134 11 6 0 -0.080624 2.021718 0.503206 12 1 0 2.235679 2.145407 -0.816394 13 1 0 3.735164 0.211131 -1.305708 14 1 0 0.044863 2.967977 -0.009480 15 8 0 -1.667519 1.155054 -0.535181 16 16 0 -2.081519 -0.213189 -0.267252 17 8 0 -1.969958 -1.385215 -1.073328 18 1 0 -0.946182 -1.587740 1.871908 19 1 0 -0.865964 2.043707 1.251592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6776954 0.8059435 0.6787322 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9162576351 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.013617 -0.003681 -0.012930 Ang= -2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.496621667901E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9999 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 0.000324384 -0.000245000 0.000255408 2 6 -0.000163826 0.000022019 0.000125025 3 6 0.001412747 -0.000246906 0.000481360 4 6 0.000039759 0.000278422 -0.001491958 5 6 -0.000033538 0.000011996 0.000244289 6 6 -0.000084656 0.000230380 -0.000125922 7 1 0.000083919 -0.000127974 0.000221000 8 1 -0.000071392 0.000031488 -0.000087390 9 1 -0.000362890 0.000118119 -0.000568828 10 6 -0.000307234 -0.000119129 0.000408784 11 6 -0.001593297 0.000254041 -0.000363701 12 1 0.000031341 -0.000000730 0.000034179 13 1 0.000051089 -0.000033790 0.000091600 14 1 0.000714164 -0.000811282 0.001273916 15 8 0.001046595 0.000403323 -0.001658355 16 16 -0.000562092 -0.000100646 0.001279232 17 8 -0.000421654 0.000052763 -0.000485540 18 1 0.000282229 0.000022276 0.000425667 19 1 -0.000385647 0.000260628 -0.000058764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658355 RMS 0.000565750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001522219 RMS 0.000447886 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07286 0.00362 0.00796 0.00885 0.01115 Eigenvalues --- 0.01669 0.01762 0.01975 0.02275 0.02294 Eigenvalues --- 0.02523 0.02738 0.02849 0.03042 0.03253 Eigenvalues --- 0.03714 0.06354 0.07928 0.08111 0.08585 Eigenvalues --- 0.09621 0.10291 0.10824 0.10943 0.11158 Eigenvalues --- 0.11277 0.13880 0.14845 0.15029 0.16492 Eigenvalues --- 0.19598 0.22670 0.24728 0.26263 0.26390 Eigenvalues --- 0.26795 0.27153 0.27486 0.28015 0.28066 Eigenvalues --- 0.30041 0.40653 0.41595 0.43332 0.46256 Eigenvalues --- 0.49313 0.58843 0.63692 0.66286 0.70502 Eigenvalues --- 0.84213 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.67418 0.28194 -0.27792 0.24971 -0.21845 R18 R7 R19 A29 R9 1 0.19756 0.15515 -0.14803 -0.13415 0.13026 RFO step: Lambda0=1.009712362D-05 Lambda=-1.21036370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08007546 RMS(Int)= 0.00471875 Iteration 2 RMS(Cart)= 0.00968237 RMS(Int)= 0.00057113 Iteration 3 RMS(Cart)= 0.00008045 RMS(Int)= 0.00056982 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00056982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55999 -0.00006 0.00000 -0.00247 -0.00242 2.55758 R2 2.73627 0.00015 0.00000 0.00258 0.00278 2.73905 R3 2.06010 0.00000 0.00000 -0.00009 -0.00009 2.06001 R4 2.75777 0.00011 0.00000 0.00453 0.00439 2.76215 R5 2.05930 -0.00002 0.00000 -0.00025 -0.00025 2.05905 R6 2.75694 0.00012 0.00000 0.00590 0.00570 2.76264 R7 2.60152 -0.00043 0.00000 -0.00872 -0.00872 2.59281 R8 2.75548 0.00011 0.00000 0.00540 0.00536 2.76083 R9 2.59007 -0.00078 0.00000 -0.00929 -0.00929 2.58078 R10 2.55915 -0.00008 0.00000 -0.00262 -0.00247 2.55668 R11 2.06028 0.00001 0.00000 0.00029 0.00029 2.06057 R12 2.05568 0.00000 0.00000 0.00004 0.00004 2.05572 R13 2.04818 -0.00016 0.00000 -0.00037 -0.00037 2.04781 R14 2.04695 -0.00010 0.00000 -0.00142 -0.00142 2.04553 R15 2.04754 -0.00017 0.00000 -0.00213 -0.00213 2.04541 R16 3.94024 -0.00050 0.00000 0.06346 0.06319 4.00344 R17 2.05044 -0.00014 0.00000 -0.00164 -0.00067 2.04977 R18 2.74841 -0.00031 0.00000 -0.00912 -0.00912 2.73929 R19 4.06390 -0.00009 0.00000 0.01115 0.01093 4.07483 R20 2.69632 -0.00027 0.00000 -0.00337 -0.00337 2.69295 A1 2.10897 0.00003 0.00000 -0.00008 -0.00036 2.10862 A2 2.12009 0.00000 0.00000 0.00124 0.00135 2.12144 A3 2.05404 -0.00003 0.00000 -0.00104 -0.00092 2.05312 A4 2.12025 0.00007 0.00000 0.00413 0.00351 2.12377 A5 2.11851 -0.00004 0.00000 -0.00122 -0.00093 2.11757 A6 2.04441 -0.00004 0.00000 -0.00285 -0.00256 2.04184 A7 2.05254 -0.00015 0.00000 -0.00139 -0.00226 2.05029 A8 2.10479 -0.00010 0.00000 -0.00494 -0.00452 2.10027 A9 2.11876 0.00023 0.00000 0.00669 0.00714 2.12589 A10 2.06256 0.00012 0.00000 -0.00143 -0.00222 2.06034 A11 2.10526 -0.00033 0.00000 0.01017 0.01052 2.11578 A12 2.10982 0.00016 0.00000 -0.00998 -0.00959 2.10023 A13 2.12191 -0.00005 0.00000 0.00294 0.00254 2.12444 A14 2.04293 0.00001 0.00000 -0.00275 -0.00255 2.04038 A15 2.11831 0.00003 0.00000 -0.00021 -0.00001 2.11831 A16 2.09839 -0.00001 0.00000 -0.00007 -0.00023 2.09815 A17 2.05807 -0.00001 0.00000 -0.00103 -0.00096 2.05711 A18 2.12667 0.00002 0.00000 0.00115 0.00123 2.12790 A19 2.13944 0.00014 0.00000 0.00661 0.00638 2.14582 A20 2.11552 0.00011 0.00000 0.00498 0.00475 2.12027 A21 1.96100 -0.00004 0.00000 0.00186 0.00162 1.96262 A22 2.13270 0.00042 0.00000 0.00692 0.00674 2.13944 A23 1.68900 -0.00103 0.00000 0.02210 0.02224 1.71124 A24 2.16464 0.00008 0.00000 -0.00173 -0.00221 2.16243 A25 1.78800 0.00004 0.00000 -0.04760 -0.04754 1.74046 A26 1.97413 -0.00036 0.00000 0.00190 0.00149 1.97562 A27 2.11288 -0.00118 0.00000 0.00139 0.00101 2.11390 A28 1.91961 -0.00034 0.00000 0.08554 0.08696 2.00657 A29 2.27369 0.00041 0.00000 0.00793 0.00793 2.28162 D1 -0.02817 0.00003 0.00000 0.01705 0.01710 -0.01108 D2 3.10604 0.00005 0.00000 0.02762 0.02760 3.13363 D3 3.12734 0.00003 0.00000 0.00654 0.00660 3.13393 D4 -0.02164 0.00006 0.00000 0.01711 0.01710 -0.00454 D5 -0.02039 0.00018 0.00000 0.02732 0.02740 0.00701 D6 3.13193 0.00013 0.00000 0.02278 0.02281 -3.12845 D7 3.10780 0.00018 0.00000 0.03746 0.03751 -3.13787 D8 -0.02306 0.00013 0.00000 0.03292 0.03293 0.00986 D9 0.06154 -0.00045 0.00000 -0.07320 -0.07327 -0.01173 D10 3.07720 -0.00064 0.00000 -0.06946 -0.06957 3.00763 D11 -3.07297 -0.00047 0.00000 -0.08334 -0.08334 3.12688 D12 -0.05731 -0.00066 0.00000 -0.07961 -0.07964 -0.13695 D13 -0.04786 0.00065 0.00000 0.08523 0.08512 0.03727 D14 2.98178 0.00026 0.00000 0.07216 0.07202 3.05380 D15 -3.06245 0.00086 0.00000 0.08236 0.08227 -2.98018 D16 -0.03281 0.00048 0.00000 0.06928 0.06917 0.03636 D17 2.79826 0.00029 0.00000 0.00972 0.00981 2.80807 D18 0.07199 -0.00033 0.00000 -0.03043 -0.03041 0.04158 D19 -0.47411 0.00006 0.00000 0.01296 0.01294 -0.46117 D20 3.08281 -0.00055 0.00000 -0.02718 -0.02728 3.05553 D21 0.00218 -0.00046 0.00000 -0.04493 -0.04498 -0.04280 D22 -3.13003 -0.00032 0.00000 -0.04291 -0.04290 3.11026 D23 -3.02715 -0.00004 0.00000 -0.03316 -0.03334 -3.06049 D24 0.12382 0.00009 0.00000 -0.03115 -0.03126 0.09257 D25 -2.95108 0.00152 0.00000 0.05414 0.05418 -2.89690 D26 -1.04270 0.00099 0.00000 0.01359 0.01366 -1.02904 D27 0.36584 0.00056 0.00000 0.00133 0.00129 0.36713 D28 0.07551 0.00113 0.00000 0.04130 0.04130 0.11680 D29 1.98389 0.00060 0.00000 0.00075 0.00078 1.98466 D30 -2.89076 0.00016 0.00000 -0.01151 -0.01160 -2.90236 D31 0.03289 0.00004 0.00000 -0.01223 -0.01224 0.02065 D32 -3.11986 0.00010 0.00000 -0.00753 -0.00748 -3.12733 D33 -3.11848 -0.00010 0.00000 -0.01435 -0.01443 -3.13291 D34 0.01195 -0.00004 0.00000 -0.00964 -0.00967 0.00228 D35 0.83794 -0.00129 0.00000 -0.19400 -0.19372 0.64422 D36 3.02214 -0.00120 0.00000 -0.19311 -0.19332 2.82882 D37 -1.92999 0.00066 0.00000 0.19887 0.19563 -1.73436 D38 -2.46424 0.00050 0.00000 0.15624 0.15949 -2.30476 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.278726 0.001800 NO RMS Displacement 0.081573 0.001200 NO Predicted change in Energy=-7.275152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545881 -1.108174 0.268301 2 6 0 -1.478457 -1.385316 -0.516249 3 6 0 -0.506426 -0.356605 -0.881467 4 6 0 -0.735849 0.996897 -0.378847 5 6 0 -1.888938 1.220862 0.489863 6 6 0 -2.757219 0.227596 0.789775 7 1 0 1.241825 0.021701 -2.095790 8 1 0 -3.273342 -1.875488 0.533568 9 1 0 -1.307500 -2.388081 -0.906723 10 6 0 0.645764 -0.696081 -1.544602 11 6 0 0.174580 1.993291 -0.587231 12 1 0 -2.025310 2.230544 0.878358 13 1 0 -3.624040 0.393897 1.425668 14 1 0 0.144447 2.932163 -0.049487 15 8 0 1.832023 1.085593 0.370440 16 16 0 2.058837 -0.343312 0.280753 17 8 0 1.760823 -1.391490 1.199049 18 1 0 0.845196 -1.716630 -1.845267 19 1 0 0.923510 1.974091 -1.371638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353411 0.000000 3 C 2.458902 1.461669 0.000000 4 C 2.850673 2.499056 1.461926 0.000000 5 C 2.430036 2.823636 2.506051 1.460970 0.000000 6 C 1.449441 2.437707 2.863636 2.458340 1.352936 7 H 4.605677 3.445951 2.161961 2.794654 4.233824 8 H 1.090109 2.136352 3.459069 3.939793 3.392031 9 H 2.133642 1.089603 2.183862 3.473257 3.913182 10 C 3.693647 2.458631 1.372054 2.476693 3.773385 11 C 4.213304 3.761988 2.464214 1.365689 2.452527 12 H 3.433686 3.913875 3.478122 2.182924 1.090404 13 H 2.181317 3.397082 3.950398 3.458545 2.137798 14 H 4.864481 4.635980 3.454247 2.151431 2.711845 15 O 4.897865 4.225031 3.019196 2.676427 3.725334 16 S 4.667826 3.772723 2.816293 3.168833 4.251506 17 O 4.415230 3.665409 3.246529 3.798357 4.544017 18 H 4.041880 2.697299 2.146034 3.466024 4.642972 19 H 4.922035 4.217434 2.777972 2.166568 3.455779 6 7 8 9 10 6 C 0.000000 7 H 4.935709 0.000000 8 H 2.180594 5.558740 0.000000 9 H 3.438248 3.704050 2.490326 0.000000 10 C 4.228804 1.083655 4.590118 2.661765 0.000000 11 C 3.689074 2.702207 5.302058 4.636276 2.893318 12 H 2.134323 4.939505 4.305341 5.003344 4.644405 13 H 1.087840 6.017959 2.463522 4.306484 5.314299 14 H 4.054468 3.723222 5.927457 5.581039 3.956115 15 O 4.687552 2.749998 5.904182 4.853263 2.872100 16 S 4.876416 2.539429 5.553703 4.113807 2.335197 17 O 4.816809 3.622490 5.100974 3.852541 3.042132 18 H 4.868352 1.800520 4.758829 2.442501 1.082448 19 H 4.611910 2.106548 6.005218 4.921595 2.690145 11 12 13 14 15 11 C 0.000000 12 H 2.654008 0.000000 13 H 4.586866 2.495747 0.000000 14 H 1.082386 2.461912 4.777067 0.000000 15 O 2.118529 4.055603 5.600051 2.536548 0.000000 16 S 3.124665 4.864373 5.843749 3.808240 1.449572 17 O 4.142910 5.249455 5.677650 4.781788 2.612968 18 H 3.974405 5.589107 5.926838 5.032610 3.706163 19 H 1.084693 3.718036 5.567957 1.809124 2.156307 16 17 18 19 16 S 0.000000 17 O 1.425046 0.000000 18 H 2.806936 3.195614 0.000000 19 H 3.064265 4.317020 3.721812 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 2.526492 -1.152542 -0.226188 2 6 0 1.447751 -1.389197 0.556138 3 6 0 0.493332 -0.332967 0.887705 4 6 0 0.753240 1.002857 0.353616 5 6 0 1.917236 1.182596 -0.510815 6 6 0 2.768117 0.165441 -0.778834 7 1 0 -1.256533 0.109471 2.077787 8 1 0 3.240761 -1.940252 -0.466337 9 1 0 1.254069 -2.378394 0.969912 10 6 0 -0.670437 -0.633302 1.549500 11 6 0 -0.139007 2.021676 0.529713 12 1 0 2.076461 2.179429 -0.923068 13 1 0 3.642963 0.298924 -1.411465 14 1 0 -0.086227 2.946083 -0.030863 15 8 0 -1.806483 1.122826 -0.418842 16 16 0 -2.062053 -0.298711 -0.295655 17 8 0 -1.777580 -1.375066 -1.185201 18 1 0 -0.892239 -1.641960 1.873702 19 1 0 -0.894250 2.036628 1.308137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6524602 0.8097747 0.6904911 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9732529150 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.003893 0.000975 -0.019339 Ang= -2.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537357473593E-02 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 -0.000117795 0.000131324 0.000008252 2 6 0.000013251 -0.000105132 -0.000028593 3 6 -0.000746593 -0.000166710 0.000195790 4 6 -0.000499590 -0.000236743 0.000841400 5 6 0.000018301 -0.000087105 -0.000142345 6 6 -0.000020060 -0.000136957 0.000005554 7 1 -0.000068902 0.000120179 -0.000158867 8 1 0.000018377 0.000008926 0.000017235 9 1 0.000107307 -0.000030967 0.000086621 10 6 -0.000090291 0.000284096 -0.000780941 11 6 0.000881649 0.000545995 -0.001214387 12 1 0.000011723 -0.000012557 0.000001723 13 1 -0.000000813 -0.000001172 -0.000018394 14 1 -0.000541079 0.000358865 -0.000016486 15 8 0.000160465 -0.000632643 0.000985835 16 16 0.000781561 -0.000013920 0.000185345 17 8 0.000078509 0.000002295 0.000178282 18 1 -0.000067773 -0.000081880 -0.000022215 19 1 0.000081753 0.000054105 -0.000123810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214387 RMS 0.000364719 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 0.001759028 RMS 0.000462059 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06593 0.00541 0.00806 0.00893 0.01116 Eigenvalues --- 0.01665 0.01734 0.01975 0.02273 0.02292 Eigenvalues --- 0.02500 0.02735 0.02834 0.03041 0.03250 Eigenvalues --- 0.03710 0.06344 0.07917 0.08088 0.08589 Eigenvalues --- 0.09627 0.10290 0.10824 0.10943 0.11158 Eigenvalues --- 0.11278 0.13880 0.14846 0.15034 0.16503 Eigenvalues --- 0.19605 0.22569 0.24679 0.26264 0.26389 Eigenvalues --- 0.26793 0.27150 0.27486 0.28012 0.28066 Eigenvalues --- 0.30038 0.40656 0.41604 0.43329 0.46263 Eigenvalues --- 0.49315 0.58856 0.63699 0.66303 0.70505 Eigenvalues --- 0.84230 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.66871 -0.29435 0.27418 0.24489 -0.23307 R18 R7 R19 A29 D18 1 0.19595 0.15631 -0.14868 -0.14228 0.13138 RFO step: Lambda0=3.906007293D-05 Lambda=-8.79379392D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01353558 RMS(Int)= 0.00016236 Iteration 2 RMS(Cart)= 0.00036768 RMS(Int)= 0.00002883 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55758 0.00003 0.00000 0.00109 0.00109 2.55867 R2 2.73905 -0.00012 0.00000 -0.00144 -0.00144 2.73761 R3 2.06001 -0.00001 0.00000 0.00000 0.00000 2.06000 R4 2.76215 0.00002 0.00000 -0.00190 -0.00190 2.76025 R5 2.05905 0.00001 0.00000 -0.00004 -0.00004 2.05901 R6 2.76264 0.00005 0.00000 -0.00264 -0.00265 2.75999 R7 2.59281 0.00019 0.00000 0.00380 0.00380 2.59661 R8 2.76083 -0.00004 0.00000 -0.00235 -0.00235 2.75848 R9 2.58078 0.00119 0.00000 0.00497 0.00497 2.58575 R10 2.55668 0.00009 0.00000 0.00115 0.00116 2.55784 R11 2.06057 -0.00001 0.00000 -0.00006 -0.00006 2.06050 R12 2.05572 -0.00001 0.00000 -0.00004 -0.00004 2.05568 R13 2.04781 0.00012 0.00000 0.00014 0.00014 2.04796 R14 2.04553 0.00007 0.00000 0.00035 0.00035 2.04588 R15 2.04541 0.00032 0.00000 0.00155 0.00155 2.04696 R16 4.00344 0.00122 0.00000 -0.02377 -0.02377 3.97967 R17 2.04977 0.00003 0.00000 -0.00033 -0.00028 2.04949 R18 2.73929 0.00012 0.00000 0.00423 0.00423 2.74352 R19 4.07483 0.00051 0.00000 0.00478 0.00476 4.07959 R20 2.69295 0.00010 0.00000 0.00140 0.00140 2.69435 A1 2.10862 -0.00004 0.00000 0.00002 0.00001 2.10863 A2 2.12144 0.00002 0.00000 -0.00044 -0.00044 2.12100 A3 2.05312 0.00001 0.00000 0.00042 0.00042 2.05354 A4 2.12377 -0.00007 0.00000 -0.00138 -0.00139 2.12237 A5 2.11757 0.00007 0.00000 0.00060 0.00061 2.11818 A6 2.04184 -0.00001 0.00000 0.00078 0.00079 2.04263 A7 2.05029 0.00019 0.00000 0.00172 0.00170 2.05199 A8 2.10027 0.00014 0.00000 0.00204 0.00205 2.10232 A9 2.12589 -0.00029 0.00000 -0.00384 -0.00382 2.12207 A10 2.06034 -0.00022 0.00000 0.00041 0.00039 2.06073 A11 2.11578 0.00044 0.00000 -0.00314 -0.00313 2.11264 A12 2.10023 -0.00019 0.00000 0.00294 0.00295 2.10317 A13 2.12444 0.00011 0.00000 -0.00061 -0.00062 2.12383 A14 2.04038 -0.00006 0.00000 0.00096 0.00096 2.04134 A15 2.11831 -0.00005 0.00000 -0.00034 -0.00033 2.11797 A16 2.09815 0.00004 0.00000 0.00015 0.00015 2.09830 A17 2.05711 -0.00002 0.00000 0.00041 0.00041 2.05752 A18 2.12790 -0.00002 0.00000 -0.00057 -0.00057 2.12734 A19 2.14582 -0.00010 0.00000 -0.00225 -0.00228 2.14354 A20 2.12027 -0.00006 0.00000 -0.00213 -0.00215 2.11812 A21 1.96262 0.00010 0.00000 0.00034 0.00032 1.96293 A22 2.13944 -0.00056 0.00000 -0.00587 -0.00589 2.13355 A23 1.71124 0.00161 0.00000 -0.00538 -0.00539 1.70585 A24 2.16243 0.00001 0.00000 0.00120 0.00116 2.16359 A25 1.74046 -0.00099 0.00000 0.00835 0.00835 1.74881 A26 1.97562 0.00050 0.00000 0.00309 0.00304 1.97866 A27 2.11390 0.00176 0.00000 0.00163 0.00163 2.11553 A28 2.00657 0.00114 0.00000 -0.01607 -0.01602 1.99055 A29 2.28162 -0.00023 0.00000 -0.00453 -0.00453 2.27710 D1 -0.01108 0.00006 0.00000 -0.00309 -0.00309 -0.01416 D2 3.13363 0.00017 0.00000 -0.00455 -0.00455 3.12909 D3 3.13393 -0.00004 0.00000 -0.00138 -0.00137 3.13256 D4 -0.00454 0.00006 0.00000 -0.00283 -0.00283 -0.00738 D5 0.00701 -0.00012 0.00000 -0.00404 -0.00403 0.00297 D6 -3.12845 -0.00010 0.00000 -0.00280 -0.00279 -3.13124 D7 -3.13787 -0.00002 0.00000 -0.00569 -0.00568 3.13963 D8 0.00986 0.00000 0.00000 -0.00444 -0.00444 0.00542 D9 -0.01173 0.00019 0.00000 0.01157 0.01157 -0.00016 D10 3.00763 0.00050 0.00000 0.01058 0.01057 3.01820 D11 3.12688 0.00009 0.00000 0.01297 0.01297 3.13984 D12 -0.13695 0.00040 0.00000 0.01197 0.01197 -0.12498 D13 0.03727 -0.00037 0.00000 -0.01295 -0.01295 0.02431 D14 3.05380 -0.00013 0.00000 -0.01081 -0.01082 3.04298 D15 -2.98018 -0.00072 0.00000 -0.01238 -0.01239 -2.99256 D16 0.03636 -0.00047 0.00000 -0.01025 -0.01025 0.02610 D17 2.80807 -0.00032 0.00000 -0.00873 -0.00872 2.79934 D18 0.04158 -0.00013 0.00000 0.00460 0.00460 0.04618 D19 -0.46117 0.00004 0.00000 -0.00935 -0.00935 -0.47051 D20 3.05553 0.00023 0.00000 0.00398 0.00398 3.05951 D21 -0.04280 0.00033 0.00000 0.00656 0.00656 -0.03624 D22 3.11026 0.00019 0.00000 0.00569 0.00569 3.11595 D23 -3.06049 0.00004 0.00000 0.00490 0.00489 -3.05561 D24 0.09257 -0.00010 0.00000 0.00403 0.00402 0.09658 D25 -2.89690 -0.00094 0.00000 -0.01031 -0.01031 -2.90720 D26 -1.02904 -0.00120 0.00000 -0.00583 -0.00583 -1.03487 D27 0.36713 -0.00049 0.00000 0.00636 0.00636 0.37349 D28 0.11680 -0.00068 0.00000 -0.00831 -0.00832 0.10849 D29 1.98466 -0.00095 0.00000 -0.00384 -0.00384 1.98082 D30 -2.90236 -0.00024 0.00000 0.00835 0.00835 -2.89400 D31 0.02065 -0.00008 0.00000 0.00212 0.00211 0.02277 D32 -3.12733 -0.00010 0.00000 0.00082 0.00083 -3.12651 D33 -3.13291 0.00007 0.00000 0.00303 0.00303 -3.12988 D34 0.00228 0.00004 0.00000 0.00174 0.00174 0.00402 D35 0.64422 0.00053 0.00000 0.03954 0.03956 0.68378 D36 2.82882 0.00014 0.00000 0.03413 0.03410 2.86292 D37 -1.73436 -0.00005 0.00000 -0.03275 -0.03292 -1.76728 D38 -2.30476 -0.00025 0.00000 -0.02738 -0.02721 -2.33197 Item Value Threshold Converged? Maximum Force 0.001759 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.047679 0.001800 NO RMS Displacement 0.013436 0.001200 NO Predicted change in Energy=-2.472091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544434 -1.106882 0.272934 2 6 0 -1.472670 -1.386338 -0.505856 3 6 0 -0.506269 -0.355693 -0.876501 4 6 0 -0.735362 0.997135 -0.375998 5 6 0 -1.892767 1.224576 0.483935 6 6 0 -2.761881 0.231185 0.783786 7 1 0 1.231399 0.030408 -2.104499 8 1 0 -3.269393 -1.875265 0.541926 9 1 0 -1.294240 -2.391988 -0.885352 10 6 0 0.646913 -0.690233 -1.544564 11 6 0 0.182316 1.990846 -0.582662 12 1 0 -2.032705 2.235695 0.867296 13 1 0 -3.632998 0.400270 1.413002 14 1 0 0.143558 2.933200 -0.049934 15 8 0 1.811891 1.078866 0.390887 16 16 0 2.057750 -0.346949 0.271095 17 8 0 1.775148 -1.413764 1.173818 18 1 0 0.846613 -1.710125 -1.847935 19 1 0 0.931174 1.970514 -1.366904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353989 0.000000 3 C 2.457560 1.460663 0.000000 4 C 2.849692 2.498286 1.460525 0.000000 5 C 2.429997 2.823658 2.504079 1.459726 0.000000 6 C 1.448681 2.437545 2.861602 2.457348 1.353548 7 H 4.604620 3.445985 2.162532 2.791134 4.229237 8 H 1.090107 2.136612 3.457728 3.938855 3.392266 9 H 2.134504 1.089581 2.183455 3.472455 3.913147 10 C 3.696158 2.460916 1.374064 2.474559 3.772436 11 C 4.214633 3.761682 2.463075 1.368321 2.455763 12 H 3.433359 3.913861 3.476511 2.182409 1.090371 13 H 2.180879 3.397205 3.948384 3.457320 2.138001 14 H 4.863313 4.634487 3.452870 2.151085 2.711280 15 O 4.875343 4.203537 3.006343 2.661445 3.708690 16 S 4.664504 3.761363 2.809137 3.166507 4.256945 17 O 4.423183 3.656553 3.244716 3.810121 4.570599 18 H 4.044896 2.699090 2.146733 3.463886 4.642660 19 H 4.923341 4.217621 2.778125 2.169494 3.457843 6 7 8 9 10 6 C 0.000000 7 H 4.932422 0.000000 8 H 2.180182 5.558082 0.000000 9 H 3.438173 3.705830 2.491055 0.000000 10 C 4.229669 1.083732 4.592950 2.664321 0.000000 11 C 3.692138 2.694417 5.303377 4.634768 2.886051 12 H 2.134650 4.934494 4.305258 5.003254 4.643110 13 H 1.087817 6.014313 2.463542 4.306846 5.315451 14 H 4.054325 3.718984 5.926202 5.578783 3.951778 15 O 4.668225 2.768247 5.879553 4.829458 2.869296 16 S 4.881182 2.543364 5.548653 4.093335 2.324849 17 O 4.841757 3.623349 5.104866 3.823381 3.030843 18 H 4.869895 1.800927 4.762374 2.444331 1.082633 19 H 4.614043 2.097187 6.006530 4.920954 2.681779 11 12 13 14 15 11 C 0.000000 12 H 2.658693 0.000000 13 H 4.590123 2.495499 0.000000 14 H 1.083205 2.462509 4.776850 0.000000 15 O 2.105949 4.043035 5.581399 2.533024 0.000000 16 S 3.116319 4.874149 5.852085 3.811374 1.451808 17 O 4.148940 5.283204 5.709287 4.801640 2.612955 18 H 3.967291 5.588600 5.929114 5.028674 3.704397 19 H 1.084545 3.721096 5.570028 1.811495 2.158825 16 17 18 19 16 S 0.000000 17 O 1.425786 0.000000 18 H 2.795602 3.175058 0.000000 19 H 3.053334 4.315193 3.712902 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 2.518053 -1.165046 -0.227935 2 6 0 1.431898 -1.397793 0.546263 3 6 0 0.489204 -0.333843 0.882231 4 6 0 0.758353 1.000123 0.351925 5 6 0 1.929542 1.176712 -0.501265 6 6 0 2.775277 0.154219 -0.768353 7 1 0 -1.249556 0.126625 2.082743 8 1 0 3.225266 -1.958198 -0.471031 9 1 0 1.223622 -2.389032 0.947827 10 6 0 -0.678709 -0.622207 1.546219 11 6 0 -0.135019 2.021942 0.525352 12 1 0 2.099521 2.174318 -0.907219 13 1 0 3.656539 0.285467 -1.392450 14 1 0 -0.066537 2.949836 -0.029315 15 8 0 -1.778382 1.129172 -0.442813 16 16 0 -2.062526 -0.286497 -0.291517 17 8 0 -1.799177 -1.381757 -1.165542 18 1 0 -0.907885 -1.628968 1.871806 19 1 0 -0.891683 2.039935 1.302124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6565271 0.8116955 0.6900753 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 341.1069586606 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001270 0.000455 0.002880 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540470842168E-02 A.U. after 16 cycles NFock= 15 Conv=0.19D-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 -0.000000237 -0.000001496 -0.000016186 2 6 0.000013189 0.000013767 -0.000007241 3 6 -0.000180400 0.000049944 0.000067327 4 6 0.000095419 0.000101916 0.000011553 5 6 -0.000013289 -0.000009492 0.000005688 6 6 0.000018575 0.000019445 0.000005688 7 1 -0.000019526 0.000030439 -0.000075598 8 1 0.000001714 -0.000005384 0.000004792 9 1 0.000013135 -0.000010248 0.000019149 10 6 0.000033420 -0.000022973 -0.000085373 11 6 -0.000068206 -0.000056002 -0.000116579 12 1 -0.000002666 0.000004617 -0.000003978 13 1 -0.000008344 0.000003693 -0.000007464 14 1 -0.000003356 -0.000010365 0.000021688 15 8 -0.000152778 -0.000189849 0.000134978 16 16 0.000246646 0.000146591 -0.000014667 17 8 0.000027409 -0.000060431 0.000117397 18 1 -0.000024754 -0.000042650 -0.000041422 19 1 0.000024050 0.000038477 -0.000019754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246646 RMS 0.000070669 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 0.000580544 RMS 0.000125326 Search for a saddle point. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05951 0.00315 0.00765 0.00889 0.01112 Eigenvalues --- 0.01666 0.01680 0.01989 0.02265 0.02288 Eigenvalues --- 0.02466 0.02738 0.02843 0.03040 0.03225 Eigenvalues --- 0.03687 0.06322 0.07882 0.07929 0.08567 Eigenvalues --- 0.09625 0.10288 0.10824 0.10943 0.11158 Eigenvalues --- 0.11278 0.13879 0.14846 0.15035 0.16502 Eigenvalues --- 0.19584 0.22638 0.24740 0.26264 0.26388 Eigenvalues --- 0.26794 0.27152 0.27486 0.28017 0.28066 Eigenvalues --- 0.30027 0.40657 0.41604 0.43337 0.46268 Eigenvalues --- 0.49333 0.58909 0.63699 0.66293 0.70509 Eigenvalues --- 0.84419 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.66966 -0.28860 0.26524 0.24218 -0.23093 R18 R7 R19 A29 D18 1 0.19405 0.15362 -0.14830 -0.14582 0.13327 RFO step: Lambda0=2.086227747D-06 Lambda=-1.44040244D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01035971 RMS(Int)= 0.00008760 Iteration 2 RMS(Cart)= 0.00015358 RMS(Int)= 0.00001071 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55867 -0.00002 0.00000 0.00014 0.00014 2.55881 R2 2.73761 -0.00001 0.00000 -0.00021 -0.00020 2.73741 R3 2.06000 0.00000 0.00000 0.00002 0.00002 2.06002 R4 2.76025 -0.00001 0.00000 -0.00026 -0.00026 2.75999 R5 2.05901 0.00000 0.00000 0.00007 0.00007 2.05908 R6 2.75999 0.00002 0.00000 -0.00081 -0.00082 2.75918 R7 2.59661 0.00010 0.00000 0.00090 0.00090 2.59751 R8 2.75848 0.00002 0.00000 -0.00025 -0.00025 2.75824 R9 2.58575 -0.00006 0.00000 0.00053 0.00053 2.58628 R10 2.55784 -0.00003 0.00000 0.00012 0.00012 2.55796 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05567 R13 2.04796 0.00005 0.00000 0.00001 0.00001 2.04797 R14 2.04588 0.00005 0.00000 0.00029 0.00029 2.04617 R15 2.04696 0.00000 0.00000 0.00023 0.00023 2.04719 R16 3.97967 0.00020 0.00000 -0.01273 -0.01273 3.96693 R17 2.04949 0.00002 0.00000 -0.00012 -0.00010 2.04939 R18 2.74352 -0.00005 0.00000 0.00017 0.00017 2.74369 R19 4.07959 0.00005 0.00000 0.00100 0.00100 4.08059 R20 2.69435 0.00011 0.00000 0.00031 0.00031 2.69466 A1 2.10863 -0.00001 0.00000 -0.00004 -0.00005 2.10858 A2 2.12100 0.00000 0.00000 -0.00008 -0.00008 2.12092 A3 2.05354 0.00001 0.00000 0.00012 0.00012 2.05366 A4 2.12237 0.00002 0.00000 -0.00001 -0.00002 2.12236 A5 2.11818 -0.00001 0.00000 -0.00013 -0.00013 2.11805 A6 2.04263 -0.00001 0.00000 0.00015 0.00015 2.04278 A7 2.05199 0.00000 0.00000 0.00005 0.00004 2.05203 A8 2.10232 -0.00008 0.00000 -0.00037 -0.00037 2.10195 A9 2.12207 0.00008 0.00000 0.00026 0.00026 2.12233 A10 2.06073 -0.00004 0.00000 0.00030 0.00029 2.06102 A11 2.11264 0.00025 0.00000 -0.00028 -0.00028 2.11237 A12 2.10317 -0.00020 0.00000 -0.00018 -0.00018 2.10300 A13 2.12383 0.00003 0.00000 -0.00007 -0.00008 2.12375 A14 2.04134 -0.00002 0.00000 0.00012 0.00012 2.04146 A15 2.11797 -0.00001 0.00000 -0.00005 -0.00005 2.11792 A16 2.09830 -0.00001 0.00000 -0.00011 -0.00011 2.09819 A17 2.05752 0.00000 0.00000 0.00012 0.00012 2.05765 A18 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.14354 -0.00002 0.00000 -0.00085 -0.00085 2.14269 A20 2.11812 -0.00002 0.00000 -0.00059 -0.00059 2.11753 A21 1.96293 0.00001 0.00000 0.00003 0.00003 1.96296 A22 2.13355 -0.00012 0.00000 -0.00102 -0.00102 2.13253 A23 1.70585 0.00047 0.00000 -0.00188 -0.00189 1.70396 A24 2.16359 0.00000 0.00000 0.00105 0.00105 2.16464 A25 1.74881 -0.00035 0.00000 -0.00224 -0.00225 1.74656 A26 1.97866 0.00011 0.00000 -0.00023 -0.00023 1.97843 A27 2.11553 0.00058 0.00000 0.00477 0.00476 2.12029 A28 1.99055 0.00037 0.00000 -0.00621 -0.00618 1.98436 A29 2.27710 -0.00007 0.00000 0.00007 0.00007 2.27717 D1 -0.01416 0.00002 0.00000 -0.00145 -0.00145 -0.01561 D2 3.12909 0.00004 0.00000 -0.00195 -0.00195 3.12714 D3 3.13256 -0.00001 0.00000 -0.00068 -0.00068 3.13187 D4 -0.00738 0.00001 0.00000 -0.00119 -0.00119 -0.00857 D5 0.00297 -0.00003 0.00000 -0.00313 -0.00313 -0.00016 D6 -3.13124 -0.00003 0.00000 -0.00316 -0.00316 -3.13440 D7 3.13963 0.00000 0.00000 -0.00387 -0.00387 3.13576 D8 0.00542 0.00000 0.00000 -0.00389 -0.00389 0.00153 D9 -0.00016 0.00003 0.00000 0.00712 0.00711 0.00695 D10 3.01820 0.00010 0.00000 0.00655 0.00655 3.02475 D11 3.13984 0.00001 0.00000 0.00760 0.00760 -3.13574 D12 -0.12498 0.00009 0.00000 0.00704 0.00704 -0.11795 D13 0.02431 -0.00007 0.00000 -0.00823 -0.00823 0.01608 D14 3.04298 -0.00004 0.00000 -0.00974 -0.00974 3.03324 D15 -2.99256 -0.00013 0.00000 -0.00761 -0.00761 -3.00018 D16 0.02610 -0.00010 0.00000 -0.00912 -0.00912 0.01698 D17 2.79934 -0.00009 0.00000 -0.00233 -0.00233 2.79701 D18 0.04618 0.00000 0.00000 0.00214 0.00214 0.04833 D19 -0.47051 -0.00002 0.00000 -0.00294 -0.00294 -0.47345 D20 3.05951 0.00007 0.00000 0.00154 0.00154 3.06105 D21 -0.03624 0.00006 0.00000 0.00407 0.00407 -0.03217 D22 3.11595 0.00004 0.00000 0.00462 0.00462 3.12056 D23 -3.05561 0.00000 0.00000 0.00558 0.00558 -3.05002 D24 0.09658 -0.00002 0.00000 0.00612 0.00612 0.10271 D25 -2.90720 -0.00015 0.00000 0.00458 0.00458 -2.90263 D26 -1.03487 -0.00029 0.00000 0.00015 0.00015 -1.03472 D27 0.37349 -0.00005 0.00000 0.00642 0.00642 0.37991 D28 0.10849 -0.00010 0.00000 0.00307 0.00307 0.11155 D29 1.98082 -0.00024 0.00000 -0.00136 -0.00136 1.97946 D30 -2.89400 -0.00001 0.00000 0.00490 0.00490 -2.88910 D31 0.02277 -0.00002 0.00000 0.00169 0.00169 0.02446 D32 -3.12651 -0.00002 0.00000 0.00172 0.00172 -3.12479 D33 -3.12988 0.00001 0.00000 0.00113 0.00113 -3.12875 D34 0.00402 0.00001 0.00000 0.00116 0.00116 0.00518 D35 0.68378 0.00018 0.00000 0.02344 0.02344 0.70722 D36 2.86292 0.00010 0.00000 0.02113 0.02113 2.88405 D37 -1.76728 -0.00003 0.00000 -0.02716 -0.02722 -1.79450 D38 -2.33197 -0.00011 0.00000 -0.02459 -0.02452 -2.35649 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.052341 0.001800 NO RMS Displacement 0.010350 0.001200 NO Predicted change in Energy=-6.181272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544889 -1.105510 0.275329 2 6 0 -1.470651 -1.386329 -0.499682 3 6 0 -0.507077 -0.354914 -0.874967 4 6 0 -0.736560 0.997995 -0.376124 5 6 0 -1.897317 1.227663 0.478461 6 6 0 -2.766730 0.234560 0.778683 7 1 0 1.225337 0.030963 -2.110340 8 1 0 -3.268106 -1.874517 0.547245 9 1 0 -1.288011 -2.393938 -0.872023 10 6 0 0.645108 -0.689470 -1.545718 11 6 0 0.184560 1.989947 -0.577706 12 1 0 -2.039951 2.240172 0.857131 13 1 0 -3.641247 0.405557 1.402639 14 1 0 0.146154 2.930659 -0.041808 15 8 0 1.799145 1.074486 0.402974 16 16 0 2.062883 -0.346603 0.265286 17 8 0 1.802846 -1.427054 1.158788 18 1 0 0.843910 -1.709747 -1.848942 19 1 0 0.934641 1.971538 -1.360754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354064 0.000000 3 C 2.457489 1.460524 0.000000 4 C 2.849417 2.497830 1.460093 0.000000 5 C 2.429878 2.823431 2.503814 1.459595 0.000000 6 C 1.448574 2.437482 2.861480 2.457234 1.353612 7 H 4.604085 3.445474 2.162477 2.791361 4.229060 8 H 1.090116 2.136639 3.457623 3.938611 3.392244 9 H 2.134527 1.089620 2.183457 3.472063 3.912935 10 C 3.696672 2.460943 1.374542 2.474772 3.773145 11 C 4.214193 3.760991 2.462743 1.368601 2.455765 12 H 3.433226 3.913637 3.476253 2.182372 1.090371 13 H 2.180861 3.397230 3.948269 3.457193 2.138050 14 H 4.861373 4.632505 3.451936 2.150847 2.710470 15 O 4.862028 4.190701 2.999164 2.653799 3.700404 16 S 4.669861 3.761924 2.811573 3.171157 4.266959 17 O 4.448223 3.669873 3.259047 3.832153 4.604516 18 H 4.044946 2.698573 2.146943 3.463949 4.643222 19 H 4.924644 4.219259 2.779734 2.170299 3.457752 6 7 8 9 10 6 C 0.000000 7 H 4.931988 0.000000 8 H 2.180171 5.557396 0.000000 9 H 3.438087 3.705469 2.490962 0.000000 10 C 4.230521 1.083738 4.593264 2.663837 0.000000 11 C 3.692058 2.696257 5.302877 4.633955 2.885902 12 H 2.134676 4.934429 4.305236 5.003035 4.643923 13 H 1.087815 6.013733 2.463670 4.306853 5.316459 14 H 4.053030 3.721787 5.924008 5.576507 3.951713 15 O 4.657666 2.781177 5.864680 4.815197 2.870669 16 S 4.891471 2.547085 5.552789 4.088220 2.325377 17 O 4.877136 3.625814 5.127256 3.822624 3.032942 18 H 4.870468 1.801080 4.762094 2.442862 1.082789 19 H 4.614589 2.100527 6.007968 4.923050 2.683096 11 12 13 14 15 11 C 0.000000 12 H 2.658913 0.000000 13 H 4.590083 2.495504 0.000000 14 H 1.083329 2.462502 4.775665 0.000000 15 O 2.099211 4.037789 5.571774 2.524993 0.000000 16 S 3.114194 4.886198 5.864846 3.809017 1.451899 17 O 4.160548 5.320397 5.749441 4.814117 2.613230 18 H 3.967180 5.589395 5.929918 5.028516 3.706151 19 H 1.084492 3.720131 5.570224 1.811421 2.159353 16 17 18 19 16 S 0.000000 17 O 1.425951 0.000000 18 H 2.795356 3.169528 0.000000 19 H 3.048067 4.318830 3.714622 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 2.513854 -1.175973 -0.234043 2 6 0 1.424126 -1.405749 0.536142 3 6 0 0.489980 -0.336638 0.878927 4 6 0 0.766522 0.996973 0.352737 5 6 0 1.941858 1.171159 -0.495004 6 6 0 2.782396 0.144946 -0.764537 7 1 0 -1.240918 0.130615 2.088048 8 1 0 3.215053 -1.973060 -0.481683 9 1 0 1.206437 -2.398602 0.928731 10 6 0 -0.678368 -0.620006 1.545283 11 6 0 -0.124810 2.021448 0.523166 12 1 0 2.119777 2.170014 -0.894430 13 1 0 3.667648 0.274588 -1.383297 14 1 0 -0.051851 2.948303 -0.032908 15 8 0 -1.758136 1.135163 -0.453273 16 16 0 -2.067682 -0.273573 -0.286975 17 8 0 -1.833394 -1.381294 -1.153808 18 1 0 -0.911963 -1.626555 1.868893 19 1 0 -0.882383 2.043949 1.298860 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591574 0.8098807 0.6877204 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 341.0301569013 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000025 -0.000638 0.002817 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540607320164E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 -0.000011667 0.000026787 0.000042353 2 6 0.000022551 -0.000000606 -0.000010698 3 6 0.000027479 -0.000014771 0.000036936 4 6 -0.000169222 -0.000197068 0.000027773 5 6 0.000047090 0.000020244 -0.000038663 6 6 -0.000031938 -0.000052291 -0.000016763 7 1 0.000015700 -0.000021950 0.000055228 8 1 -0.000003546 0.000004566 -0.000006971 9 1 -0.000021570 0.000011852 -0.000034578 10 6 0.000071460 0.000045286 0.000075662 11 6 0.000249469 0.000046478 0.000137439 12 1 0.000003992 -0.000003918 0.000006926 13 1 0.000012703 -0.000005246 0.000014624 14 1 -0.000042812 0.000035656 -0.000036015 15 8 0.000011991 0.000276973 -0.000120330 16 16 -0.000113730 -0.000212080 -0.000027423 17 8 -0.000065781 0.000030581 -0.000095300 18 1 0.000017254 0.000035508 0.000029474 19 1 -0.000019424 -0.000026001 -0.000039672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276973 RMS 0.000079264 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 0.000494512 RMS 0.000122041 Search for a saddle point. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05592 0.00497 0.00746 0.00889 0.01110 Eigenvalues --- 0.01631 0.01665 0.01940 0.02234 0.02275 Eigenvalues --- 0.02434 0.02738 0.02811 0.03038 0.03208 Eigenvalues --- 0.03679 0.06305 0.07762 0.07938 0.08564 Eigenvalues --- 0.09623 0.10288 0.10824 0.10943 0.11157 Eigenvalues --- 0.11278 0.13886 0.14847 0.15038 0.16502 Eigenvalues --- 0.19571 0.22915 0.24863 0.26264 0.26388 Eigenvalues --- 0.26799 0.27153 0.27487 0.28037 0.28071 Eigenvalues --- 0.30042 0.40669 0.41621 0.43371 0.46274 Eigenvalues --- 0.49377 0.59081 0.63699 0.66296 0.70520 Eigenvalues --- 0.84830 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.69247 -0.27954 0.27860 0.25697 -0.22466 R18 R7 R19 A29 D18 1 0.18732 0.14841 -0.14386 -0.13952 0.13565 RFO step: Lambda0=3.543296381D-06 Lambda=-8.06681155D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509009 RMS(Int)= 0.00001884 Iteration 2 RMS(Cart)= 0.00003146 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55881 0.00003 0.00000 -0.00008 -0.00008 2.55873 R2 2.73741 -0.00001 0.00000 0.00012 0.00012 2.73753 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.75999 -0.00002 0.00000 0.00012 0.00012 2.76011 R5 2.05908 0.00000 0.00000 -0.00004 -0.00004 2.05905 R6 2.75918 -0.00012 0.00000 0.00045 0.00045 2.75963 R7 2.59751 -0.00001 0.00000 -0.00049 -0.00049 2.59702 R8 2.75824 -0.00005 0.00000 0.00012 0.00012 2.75835 R9 2.58628 0.00015 0.00000 -0.00029 -0.00029 2.58599 R10 2.55796 0.00005 0.00000 -0.00006 -0.00006 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04797 -0.00003 0.00000 -0.00003 -0.00003 2.04794 R14 2.04617 -0.00004 0.00000 -0.00016 -0.00016 2.04601 R15 2.04719 0.00001 0.00000 -0.00009 -0.00009 2.04710 R16 3.96693 -0.00026 0.00000 0.00711 0.00711 3.97404 R17 2.04939 0.00002 0.00000 0.00007 0.00008 2.04947 R18 2.74369 0.00016 0.00000 -0.00014 -0.00014 2.74355 R19 4.08059 -0.00003 0.00000 0.00058 0.00058 4.08117 R20 2.69466 -0.00007 0.00000 -0.00015 -0.00015 2.69451 A1 2.10858 0.00000 0.00000 0.00004 0.00004 2.10862 A2 2.12092 0.00000 0.00000 0.00004 0.00004 2.12096 A3 2.05366 0.00000 0.00000 -0.00007 -0.00007 2.05359 A4 2.12236 -0.00003 0.00000 -0.00003 -0.00003 2.12232 A5 2.11805 0.00002 0.00000 0.00010 0.00010 2.11815 A6 2.04278 0.00001 0.00000 -0.00007 -0.00007 2.04271 A7 2.05203 0.00003 0.00000 0.00003 0.00003 2.05206 A8 2.10195 0.00012 0.00000 0.00030 0.00030 2.10224 A9 2.12233 -0.00015 0.00000 -0.00026 -0.00026 2.12207 A10 2.06102 0.00004 0.00000 -0.00016 -0.00016 2.06086 A11 2.11237 -0.00026 0.00000 0.00008 0.00008 2.11244 A12 2.10300 0.00022 0.00000 0.00018 0.00018 2.10318 A13 2.12375 -0.00004 0.00000 0.00002 0.00002 2.12377 A14 2.04146 0.00002 0.00000 -0.00005 -0.00005 2.04141 A15 2.11792 0.00002 0.00000 0.00003 0.00003 2.11795 A16 2.09819 0.00000 0.00000 0.00008 0.00008 2.09827 A17 2.05765 0.00000 0.00000 -0.00008 -0.00008 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14269 0.00002 0.00000 0.00051 0.00051 2.14319 A20 2.11753 0.00002 0.00000 0.00034 0.00034 2.11786 A21 1.96296 -0.00001 0.00000 0.00003 0.00003 1.96299 A22 2.13253 0.00007 0.00000 0.00037 0.00037 2.13290 A23 1.70396 -0.00048 0.00000 0.00044 0.00044 1.70440 A24 2.16464 0.00001 0.00000 -0.00048 -0.00048 2.16416 A25 1.74656 0.00038 0.00000 0.00173 0.00173 1.74829 A26 1.97843 -0.00008 0.00000 0.00018 0.00018 1.97861 A27 2.12029 -0.00049 0.00000 -0.00221 -0.00222 2.11807 A28 1.98436 -0.00034 0.00000 0.00260 0.00261 1.98697 A29 2.27717 0.00005 0.00000 -0.00002 -0.00002 2.27715 D1 -0.01561 -0.00001 0.00000 0.00085 0.00085 -0.01476 D2 3.12714 -0.00003 0.00000 0.00121 0.00121 3.12835 D3 3.13187 0.00001 0.00000 0.00038 0.00038 3.13225 D4 -0.00857 -0.00001 0.00000 0.00074 0.00074 -0.00782 D5 -0.00016 0.00003 0.00000 0.00167 0.00167 0.00151 D6 -3.13440 0.00003 0.00000 0.00171 0.00171 -3.13269 D7 3.13576 0.00001 0.00000 0.00212 0.00212 3.13788 D8 0.00153 0.00001 0.00000 0.00216 0.00216 0.00368 D9 0.00695 -0.00004 0.00000 -0.00378 -0.00378 0.00317 D10 3.02475 -0.00010 0.00000 -0.00321 -0.00321 3.02154 D11 -3.13574 -0.00002 0.00000 -0.00413 -0.00413 -3.13987 D12 -0.11795 -0.00009 0.00000 -0.00356 -0.00356 -0.12151 D13 0.01608 0.00007 0.00000 0.00422 0.00422 0.02030 D14 3.03324 0.00005 0.00000 0.00507 0.00507 3.03831 D15 -3.00018 0.00012 0.00000 0.00360 0.00360 -2.99658 D16 0.01698 0.00009 0.00000 0.00445 0.00445 0.02143 D17 2.79701 0.00007 0.00000 0.00161 0.00161 2.79862 D18 0.04833 0.00000 0.00000 -0.00116 -0.00116 0.04717 D19 -0.47345 0.00002 0.00000 0.00222 0.00222 -0.47123 D20 3.06105 -0.00005 0.00000 -0.00055 -0.00055 3.06050 D21 -0.03217 -0.00006 0.00000 -0.00192 -0.00192 -0.03409 D22 3.12056 -0.00004 0.00000 -0.00233 -0.00233 3.11823 D23 -3.05002 0.00000 0.00000 -0.00276 -0.00276 -3.05278 D24 0.10271 0.00002 0.00000 -0.00317 -0.00317 0.09953 D25 -2.90263 0.00011 0.00000 -0.00328 -0.00328 -2.90591 D26 -1.03472 0.00026 0.00000 -0.00073 -0.00073 -1.03544 D27 0.37991 0.00006 0.00000 -0.00393 -0.00393 0.37598 D28 0.11155 0.00007 0.00000 -0.00243 -0.00243 0.10912 D29 1.97946 0.00022 0.00000 0.00012 0.00012 1.97958 D30 -2.88910 0.00002 0.00000 -0.00308 -0.00308 -2.89219 D31 0.02446 0.00001 0.00000 -0.00107 -0.00107 0.02339 D32 -3.12479 0.00001 0.00000 -0.00111 -0.00111 -3.12590 D33 -3.12875 -0.00001 0.00000 -0.00064 -0.00064 -3.12939 D34 0.00518 -0.00001 0.00000 -0.00067 -0.00067 0.00451 D35 0.70722 -0.00010 0.00000 -0.01015 -0.01015 0.69707 D36 2.88405 -0.00007 0.00000 -0.00912 -0.00912 2.87493 D37 -1.79450 0.00007 0.00000 0.01304 0.01303 -1.78147 D38 -2.35649 0.00012 0.00000 0.01200 0.01202 -2.34448 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.025747 0.001800 NO RMS Displacement 0.005093 0.001200 NO Predicted change in Energy=-2.261623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544563 -1.106184 0.274269 2 6 0 -1.471650 -1.386343 -0.502746 3 6 0 -0.506667 -0.355311 -0.875693 4 6 0 -0.735977 0.997624 -0.376140 5 6 0 -1.895046 1.226210 0.481125 6 6 0 -2.764175 0.232910 0.781367 7 1 0 1.228475 0.031022 -2.107173 8 1 0 -3.268656 -1.874862 0.544762 9 1 0 -1.291238 -2.392934 -0.878851 10 6 0 0.645945 -0.689666 -1.545278 11 6 0 0.183387 1.990419 -0.580528 12 1 0 -2.036361 2.238045 0.862083 13 1 0 -3.636867 0.402914 1.408148 14 1 0 0.144231 2.932345 -0.046923 15 8 0 1.804920 1.076402 0.398096 16 16 0 2.060580 -0.346859 0.268635 17 8 0 1.789221 -1.421274 1.165914 18 1 0 0.845292 -1.709679 -1.848730 19 1 0 0.933192 1.970679 -1.363863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460586 0.000000 4 C 2.849565 2.498108 1.460332 0.000000 5 C 2.429963 2.823597 2.503949 1.459656 0.000000 6 C 1.448637 2.437528 2.861502 2.457275 1.353579 7 H 4.604379 3.445836 2.162524 2.791033 4.228965 8 H 1.090113 2.136622 3.457646 3.938744 3.392271 9 H 2.134534 1.089600 2.183454 3.472307 3.913096 10 C 3.696427 2.460984 1.374282 2.474579 3.772734 11 C 4.214420 3.761346 2.462873 1.368446 2.455811 12 H 3.433316 3.913802 3.476396 2.182394 1.090372 13 H 2.180869 3.397223 3.948289 3.457243 2.138019 14 H 4.862354 4.633564 3.452421 2.150883 2.710790 15 O 4.867958 4.196730 3.002628 2.657405 3.703928 16 S 4.667327 3.761941 2.810749 3.169242 4.262238 17 O 4.435763 3.663185 3.252005 3.821730 4.588238 18 H 4.045052 2.698971 2.146837 3.463874 4.642964 19 H 4.923955 4.218339 2.778800 2.169921 3.457910 6 7 8 9 10 6 C 0.000000 7 H 4.932106 0.000000 8 H 2.180180 5.557818 0.000000 9 H 3.438157 3.705845 2.491035 0.000000 10 C 4.230052 1.083724 4.593154 2.664193 0.000000 11 C 3.692116 2.694826 5.303139 4.634360 2.885751 12 H 2.134666 4.934226 4.305259 5.003202 4.643453 13 H 1.087818 6.013929 2.463591 4.306868 5.315914 14 H 4.053621 3.719932 5.925128 5.577748 3.951677 15 O 4.662082 2.775154 5.871342 4.822145 2.870352 16 S 4.886439 2.545517 5.550837 4.091189 2.325723 17 O 4.859796 3.624458 5.116023 3.822880 3.031977 18 H 4.870248 1.801016 4.762422 2.443822 1.082704 19 H 4.614366 2.098087 6.007209 4.921833 2.681950 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590136 2.495498 0.000000 14 H 1.083279 2.462383 4.776186 0.000000 15 O 2.102974 4.039820 5.575558 2.529911 0.000000 16 S 3.115734 4.880454 5.858460 3.811187 1.451825 17 O 4.155527 5.302642 5.729640 4.809466 2.613079 18 H 3.967011 5.589004 5.929592 5.028556 3.705585 19 H 1.084532 3.720829 5.570222 1.811517 2.159661 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.795967 3.172105 0.000000 19 H 3.050743 4.317163 3.713200 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 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575886 0.8107712 0.6888706 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 341.0638617645 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000114 0.000292 -0.001316 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824753676E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 -0.000000882 0.000001480 0.000002551 2 6 0.000002647 0.000002748 -0.000003218 3 6 -0.000011350 0.000006100 0.000006636 4 6 -0.000003138 -0.000009867 0.000003689 5 6 0.000002561 0.000002066 -0.000002157 6 6 -0.000000912 -0.000002839 -0.000000368 7 1 -0.000003318 0.000001844 -0.000006147 8 1 -0.000000233 -0.000000098 -0.000000116 9 1 -0.000000805 0.000000013 -0.000000953 10 6 0.000012922 -0.000002265 0.000001690 11 6 0.000001445 0.000002870 -0.000002146 12 1 0.000000095 0.000000162 0.000000096 13 1 0.000000004 -0.000000057 0.000000191 14 1 0.000003131 -0.000000090 0.000001925 15 8 -0.000013274 0.000010505 0.000000985 16 16 0.000014641 -0.000008945 0.000001510 17 8 -0.000001963 -0.000003815 0.000004360 18 1 -0.000002387 -0.000002264 -0.000003185 19 1 0.000000818 0.000002453 -0.000005342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014641 RMS 0.000004821 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 0.000021493 RMS 0.000004802 Search for a saddle point. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05229 0.00525 0.00703 0.00889 0.01106 Eigenvalues --- 0.01658 0.01671 0.01942 0.02199 0.02276 Eigenvalues --- 0.02409 0.02735 0.02804 0.03037 0.03203 Eigenvalues --- 0.03654 0.06304 0.07706 0.07950 0.08560 Eigenvalues --- 0.09629 0.10288 0.10824 0.10943 0.11157 Eigenvalues --- 0.11278 0.13894 0.14847 0.15039 0.16502 Eigenvalues --- 0.19561 0.23070 0.24973 0.26265 0.26388 Eigenvalues --- 0.26803 0.27153 0.27489 0.28046 0.28079 Eigenvalues --- 0.30054 0.40675 0.41634 0.43392 0.46280 Eigenvalues --- 0.49438 0.59241 0.63699 0.66299 0.70528 Eigenvalues --- 0.85214 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.70454 0.27911 -0.26877 0.25967 -0.21494 R18 R7 R19 A29 D18 1 0.18073 0.14364 -0.13950 -0.13595 0.13385 RFO step: Lambda0=2.098560770D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011300 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00000 0.00000 2.75963 R7 2.59702 0.00001 0.00000 0.00000 0.00000 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58599 0.00001 0.00000 -0.00001 -0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97404 0.00000 0.00000 0.00005 0.00005 3.97409 R17 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R18 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R19 4.08117 0.00001 0.00000 0.00026 0.00026 4.08143 R20 2.69451 0.00001 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 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 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 A11 2.11244 0.00000 0.00000 0.00001 0.00001 2.11245 A12 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10316 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 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14318 A20 2.11786 0.00000 0.00000 -0.00001 -0.00001 2.11786 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.13290 0.00000 0.00000 0.00001 0.00001 2.13291 A23 1.70440 0.00001 0.00000 -0.00008 -0.00008 1.70432 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74829 -0.00001 0.00000 -0.00014 -0.00014 1.74815 A26 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A27 2.11807 0.00002 0.00000 0.00012 0.00012 2.11819 A28 1.98697 0.00001 0.00000 0.00006 0.00006 1.98703 A29 2.27715 0.00000 0.00000 -0.00001 -0.00001 2.27714 D1 -0.01476 0.00000 0.00000 0.00003 0.00003 -0.01473 D2 3.12835 0.00000 0.00000 0.00004 0.00004 3.12839 D3 3.13225 0.00000 0.00000 0.00001 0.00001 3.13226 D4 -0.00782 0.00000 0.00000 0.00002 0.00002 -0.00780 D5 0.00151 0.00000 0.00000 0.00004 0.00004 0.00155 D6 -3.13269 0.00000 0.00000 0.00004 0.00004 -3.13266 D7 3.13788 0.00000 0.00000 0.00007 0.00007 3.13795 D8 0.00368 0.00000 0.00000 0.00006 0.00006 0.00374 D9 0.00317 0.00000 0.00000 -0.00011 -0.00011 0.00306 D10 3.02154 0.00000 0.00000 -0.00010 -0.00010 3.02144 D11 -3.13987 0.00000 0.00000 -0.00013 -0.00013 -3.14000 D12 -0.12151 0.00000 0.00000 -0.00011 -0.00011 -0.12162 D13 0.02030 0.00000 0.00000 0.00013 0.00013 0.02043 D14 3.03831 0.00000 0.00000 0.00013 0.00013 3.03844 D15 -2.99658 0.00000 0.00000 0.00011 0.00011 -2.99646 D16 0.02143 0.00000 0.00000 0.00011 0.00011 0.02154 D17 2.79862 -0.00001 0.00000 -0.00005 -0.00005 2.79858 D18 0.04717 0.00000 0.00000 -0.00002 -0.00002 0.04714 D19 -0.47123 0.00000 0.00000 -0.00003 -0.00003 -0.47125 D20 3.06050 0.00000 0.00000 0.00000 0.00000 3.06050 D21 -0.03409 0.00000 0.00000 -0.00006 -0.00006 -0.03415 D22 3.11823 0.00000 0.00000 -0.00007 -0.00007 3.11816 D23 -3.05278 0.00000 0.00000 -0.00006 -0.00006 -3.05284 D24 0.09953 0.00000 0.00000 -0.00007 -0.00007 0.09946 D25 -2.90591 0.00000 0.00000 0.00009 0.00009 -2.90582 D26 -1.03544 -0.00001 0.00000 -0.00013 -0.00013 -1.03557 D27 0.37598 0.00000 0.00000 -0.00005 -0.00005 0.37593 D28 0.10912 0.00000 0.00000 0.00009 0.00009 0.10921 D29 1.97958 -0.00001 0.00000 -0.00013 -0.00013 1.97945 D30 -2.89219 0.00000 0.00000 -0.00005 -0.00005 -2.89223 D31 0.02339 0.00000 0.00000 -0.00003 -0.00003 0.02337 D32 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12591 D33 -3.12939 0.00000 0.00000 -0.00002 -0.00002 -3.12941 D34 0.00451 0.00000 0.00000 -0.00001 -0.00001 0.00450 D35 0.69707 0.00000 0.00000 0.00012 0.00012 0.69719 D36 2.87493 0.00000 0.00000 0.00006 0.00006 2.87499 D37 -1.78147 0.00000 0.00000 -0.00003 -0.00003 -1.78149 D38 -2.34448 0.00000 0.00000 -0.00001 -0.00001 -2.34449 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.064653D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.103 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 2.1597 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5742 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0786 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -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) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7959 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3446 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2063 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6547 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.9971 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1697 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3657 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3567 -DE/DX = 0.0 ! ! A28 A(16,15,19) 113.845 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8457 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4649 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4482 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.49 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7875 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2111 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1819 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1213 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9014 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.962 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1631 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0823 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6911 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2281 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3493 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7024 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9993 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3538 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9531 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6613 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9115 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7029 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4963 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3266 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.5418 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2519 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4216 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.71 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3403 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1006 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3009 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2582 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9393 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7211 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0706 -DE/DX = 0.0 ! ! D38 D(19,15,16,17) -134.3287 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544563 -1.106184 0.274269 2 6 0 -1.471650 -1.386343 -0.502746 3 6 0 -0.506667 -0.355311 -0.875693 4 6 0 -0.735977 0.997624 -0.376140 5 6 0 -1.895046 1.226210 0.481125 6 6 0 -2.764175 0.232910 0.781367 7 1 0 1.228475 0.031022 -2.107173 8 1 0 -3.268656 -1.874862 0.544762 9 1 0 -1.291238 -2.392934 -0.878851 10 6 0 0.645945 -0.689666 -1.545278 11 6 0 0.183387 1.990419 -0.580528 12 1 0 -2.036361 2.238045 0.862083 13 1 0 -3.636867 0.402914 1.408148 14 1 0 0.144231 2.932345 -0.046923 15 8 0 1.804920 1.076402 0.398096 16 16 0 2.060580 -0.346859 0.268635 17 8 0 1.789221 -1.421274 1.165914 18 1 0 0.845292 -1.709679 -1.848730 19 1 0 0.933192 1.970679 -1.363863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460586 0.000000 4 C 2.849565 2.498108 1.460332 0.000000 5 C 2.429963 2.823597 2.503949 1.459656 0.000000 6 C 1.448637 2.437528 2.861502 2.457275 1.353579 7 H 4.604379 3.445836 2.162524 2.791033 4.228965 8 H 1.090113 2.136622 3.457646 3.938744 3.392271 9 H 2.134534 1.089600 2.183454 3.472307 3.913096 10 C 3.696427 2.460984 1.374282 2.474579 3.772734 11 C 4.214420 3.761346 2.462873 1.368446 2.455811 12 H 3.433316 3.913802 3.476396 2.182394 1.090372 13 H 2.180869 3.397223 3.948289 3.457243 2.138019 14 H 4.862354 4.633564 3.452421 2.150883 2.710790 15 O 4.867958 4.196730 3.002628 2.657405 3.703928 16 S 4.667327 3.761941 2.810749 3.169242 4.262238 17 O 4.435763 3.663185 3.252005 3.821730 4.588238 18 H 4.045052 2.698971 2.146837 3.463874 4.642964 19 H 4.923955 4.218339 2.778800 2.169921 3.457910 6 7 8 9 10 6 C 0.000000 7 H 4.932106 0.000000 8 H 2.180180 5.557818 0.000000 9 H 3.438157 3.705845 2.491035 0.000000 10 C 4.230052 1.083724 4.593154 2.664193 0.000000 11 C 3.692116 2.694826 5.303139 4.634360 2.885751 12 H 2.134666 4.934226 4.305259 5.003202 4.643453 13 H 1.087818 6.013929 2.463591 4.306868 5.315914 14 H 4.053621 3.719932 5.925128 5.577748 3.951677 15 O 4.662082 2.775154 5.871342 4.822145 2.870352 16 S 4.886439 2.545517 5.550837 4.091189 2.325723 17 O 4.859796 3.624458 5.116023 3.822880 3.031977 18 H 4.870248 1.801016 4.762422 2.443822 1.082704 19 H 4.614366 2.098087 6.007209 4.921833 2.681950 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590136 2.495498 0.000000 14 H 1.083279 2.462383 4.776186 0.000000 15 O 2.102974 4.039820 5.575558 2.529911 0.000000 16 S 3.115734 4.880454 5.858460 3.811187 1.451825 17 O 4.155527 5.302642 5.729640 4.809466 2.613079 18 H 3.967011 5.589004 5.929592 5.028556 3.705585 19 H 1.084532 3.720829 5.570222 1.811517 2.159661 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.795967 3.172105 0.000000 19 H 3.050743 4.317163 3.713200 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 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575886 0.8107712 0.6888706 ********************************************************************** 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 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28020 -0.16932 0.37492 -0.15801 2 1PX -0.00949 -0.07615 0.03872 -0.01535 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07867 5 2 C 1S 0.03680 0.30300 -0.16228 0.14999 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15423 0.04000 7 1PY 0.01571 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09728 0.38048 -0.12673 -0.27200 -0.30993 10 1PX -0.03426 0.03686 -0.04713 0.15043 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08260 0.18564 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06057 13 4 C 1S 0.06820 0.38383 -0.10964 -0.27887 0.29212 14 1PX -0.02354 0.01062 -0.04871 0.16612 0.03749 15 1PY -0.01771 -0.05940 0.03623 -0.04584 0.19156 16 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 17 5 C 1S 0.02355 0.30725 -0.15143 0.14491 0.38238 18 1PX -0.01037 -0.03229 -0.00479 0.13181 -0.03107 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01349 20 1PZ 0.00674 0.04646 -0.01383 -0.05437 0.01746 21 6 C 1S 0.01505 0.27695 -0.16399 0.36626 0.17670 22 1PX -0.00851 -0.09261 0.04629 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-0.15400 -0.22695 0.06322 -0.09168 24 1PZ 0.03405 -0.03766 0.02125 -0.05288 0.07412 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15051 0.18171 0.05571 -0.11081 0.16352 27 9 H 1S 0.11609 -0.07446 -0.25268 0.02463 -0.06669 28 10 C 1S -0.33200 0.31788 -0.16510 -0.09023 0.23976 29 1PX -0.02958 -0.09552 0.07816 0.16672 -0.10614 30 1PY 0.00327 0.02338 0.14302 -0.01678 0.00500 31 1PZ 0.01045 0.05887 -0.08026 -0.02333 0.13813 32 11 C 1S 0.36728 0.27448 -0.14999 0.12084 -0.20909 33 1PX 0.01727 -0.09132 0.02566 -0.14437 0.10420 34 1PY -0.00272 0.05761 -0.17511 0.07434 -0.11819 35 1PZ -0.00293 0.05001 0.04926 0.02348 -0.07156 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04250 0.05752 37 13 H 1S -0.12727 0.19352 0.05823 0.12452 -0.15391 38 14 H 1S 0.16776 0.13581 -0.17389 0.08567 -0.13450 39 15 O 1S 0.05732 -0.05200 -0.03148 0.41800 0.29731 40 1PX 0.03521 0.04909 -0.00429 0.07432 0.01829 41 1PY 0.03716 0.03396 -0.03242 0.25307 0.15723 42 1PZ 0.00895 0.05785 -0.01115 -0.02186 -0.04156 43 16 S 1S -0.04024 0.03299 -0.00700 -0.41630 -0.31018 44 1PX -0.01674 0.03055 0.00519 0.01562 0.02091 45 1PY 0.00276 -0.03434 0.01493 -0.00275 -0.00061 46 1PZ -0.05382 0.07899 -0.02599 -0.08778 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 51 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 52 17 O 1S 0.06570 -0.01847 -0.00124 0.40027 0.31370 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03586 54 1PY 0.00565 -0.00715 0.00758 -0.14188 -0.15214 55 1PZ -0.01140 0.02218 -0.01049 -0.13648 -0.11190 56 18 H 1S -0.14841 0.15592 -0.17932 -0.06039 0.15028 57 19 H 1S 0.15464 0.19283 -0.06936 0.12481 -0.16426 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03728 -0.02564 0.18477 -0.01428 -0.02108 2 1PX 0.25918 -0.12190 0.10275 -0.04035 0.13834 3 1PY -0.22778 -0.24831 -0.12710 0.01216 -0.11634 4 1PZ -0.11134 0.14839 -0.04242 -0.07619 -0.02690 5 2 C 1S 0.00618 0.07845 -0.18115 0.00657 -0.00804 6 1PX -0.11178 0.19913 0.05143 -0.07882 -0.04888 7 1PY -0.22485 -0.20050 0.18751 -0.05288 -0.05403 8 1PZ 0.12765 -0.07264 -0.10218 -0.08093 0.08928 9 3 C 1S 0.10236 -0.02696 0.20187 -0.05864 0.02355 10 1PX -0.15143 -0.08172 -0.16004 -0.10871 0.12613 11 1PY -0.05271 0.27297 -0.03031 -0.07571 0.08704 12 1PZ 0.09881 -0.01193 0.05994 -0.20848 -0.02683 13 4 C 1S 0.09189 -0.02706 -0.21228 0.01085 0.06880 14 1PX -0.11643 -0.17191 0.10949 -0.11261 0.09385 15 1PY 0.15452 -0.16600 -0.14000 -0.01967 -0.13603 16 1PZ 0.02311 0.17007 -0.05927 -0.21462 0.02853 17 5 C 1S 0.00557 0.08367 0.17286 -0.01083 0.01851 18 1PX -0.00724 0.23844 0.00776 -0.08600 -0.04007 19 1PY 0.27423 0.02789 0.20116 -0.05546 0.01581 20 1PZ -0.07676 -0.16293 -0.07572 -0.05892 0.05476 21 6 C 1S 0.03858 -0.03064 -0.19098 0.01699 -0.01869 22 1PX 0.30361 -0.01603 -0.14050 -0.04010 0.10137 23 1PY -0.00765 0.30611 -0.03168 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16 S 1S -0.03073 -0.00735 0.01927 0.00645 0.07339 44 1PX 0.00188 0.06362 0.04075 0.39725 -0.22144 45 1PY 0.03500 0.00451 -0.02760 -0.18213 -0.30995 46 1PZ -0.08733 0.08971 -0.00891 0.21495 -0.00491 47 1D 0 -0.00267 -0.00280 0.00171 -0.01161 0.01555 48 1D+1 -0.00336 0.00290 -0.00068 -0.01494 0.01175 49 1D-1 -0.01246 0.01549 0.00857 0.01634 0.06067 50 1D+2 -0.00076 0.00395 0.00909 0.03259 -0.01039 51 1D-2 0.00188 0.00698 -0.00373 0.00078 -0.02734 52 17 O 1S -0.00681 0.05618 -0.05060 -0.08527 -0.25805 53 1PX 0.00313 0.04406 0.01650 0.29475 -0.30337 54 1PY 0.02291 -0.05163 0.05082 -0.00584 0.20692 55 1PZ -0.04023 0.00127 0.03780 0.26841 0.35892 56 18 H 1S -0.07794 -0.21225 -0.17337 0.02492 0.06893 57 19 H 1S -0.19355 0.16450 0.10399 -0.08796 0.09200 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02186 0.03194 0.05398 -0.04948 0.00716 2 1PX 0.17860 -0.23998 -0.09803 -0.12999 0.09951 3 1PY -0.04137 0.11255 0.13239 0.02554 0.33998 4 1PZ 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0.05281 -0.02532 44 1PX -0.04408 -0.00835 -0.24941 -0.12814 0.11596 45 1PY 0.07949 -0.05556 -0.06347 -0.05529 -0.05336 46 1PZ 0.34090 -0.00664 0.24282 0.13862 -0.02367 47 1D 0 -0.04884 0.00615 -0.04651 -0.01242 0.00824 48 1D+1 0.01743 -0.00051 0.03381 0.02081 -0.01474 49 1D-1 0.01009 0.00270 0.02946 0.00887 0.02581 50 1D+2 -0.04061 0.00253 -0.05452 -0.01554 0.00856 51 1D-2 0.00598 -0.00169 -0.00107 -0.00292 -0.00700 52 17 O 1S 0.20940 -0.04091 0.06795 0.02767 -0.06069 53 1PX 0.03634 -0.02997 -0.24961 -0.14108 0.10612 54 1PY -0.37232 0.03612 -0.27040 -0.14053 0.12743 55 1PZ 0.02230 0.05643 0.17381 0.10503 0.08061 56 18 H 1S 0.00466 0.02797 0.00590 -0.28426 -0.27239 57 19 H 1S 0.12413 -0.11248 -0.01206 -0.27502 0.09301 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 0.03049 0.00689 0.01486 0.00818 2 1PX 0.11069 0.28665 -0.07794 0.02817 0.05029 3 1PY -0.03923 -0.07556 -0.01347 0.31419 0.07630 4 1PZ 0.32506 -0.08944 -0.24440 -0.01776 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848853 Mulliken charges: 1 1 C -0.058294 2 C -0.243014 3 C 0.191559 4 C -0.141919 5 C -0.079281 6 C -0.209052 7 H 0.173333 8 H 0.142548 9 H 0.161787 10 C -0.529623 11 C -0.101500 12 H 0.143517 13 H 0.153604 14 H 0.147417 15 O -0.645457 16 S 1.191547 17 O -0.621917 18 H 0.173596 19 H 0.151147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081228 3 C 0.191559 4 C -0.141919 5 C 0.064237 6 C -0.055448 10 C -0.182694 11 C 0.197064 15 O -0.645457 16 S 1.191547 17 O -0.621917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3977 Z= 2.4959 Tot= 2.8933 N-N= 3.410638617645D+02 E-N=-6.107077100272D+02 KE=-3.438856547441D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910259 2 O -1.097434 -1.073352 3 O -1.081539 -0.901452 4 O -1.015902 -1.014806 5 O -0.989769 -1.004420 6 O -0.902940 -0.910541 7 O -0.846328 -0.860951 8 O -0.773036 -0.778209 9 O -0.746397 -0.663266 10 O -0.713353 -0.678502 11 O -0.633008 -0.623530 12 O -0.610610 -0.581182 13 O -0.591275 -0.608798 14 O -0.564094 -0.457045 15 O -0.542229 -0.411905 16 O -0.534583 -0.438526 17 O -0.527146 -0.524037 18 O -0.517157 -0.439432 19 O -0.510292 -0.510860 20 O -0.496224 -0.483938 21 O -0.478662 -0.444144 22 O -0.454126 -0.442675 23 O -0.439603 -0.332752 24 O -0.433490 -0.429632 25 O -0.424426 -0.287691 26 O -0.399864 -0.381520 27 O -0.378278 -0.372103 28 O -0.341874 -0.293137 29 O -0.310618 -0.335618 30 V -0.035473 -0.293170 31 V -0.008130 -0.172489 32 V 0.022673 -0.138781 33 V 0.031837 -0.272276 34 V 0.045123 -0.197295 35 V 0.093208 -0.224274 36 V 0.104195 -0.046668 37 V 0.140920 -0.216700 38 V 0.143107 -0.210923 39 V 0.158655 -0.229721 40 V 0.169281 -0.198195 41 V 0.181682 -0.213868 42 V 0.187308 -0.207652 43 V 0.193701 -0.211949 44 V 0.206811 -0.223427 45 V 0.208166 -0.236789 46 V 0.212827 -0.253322 47 V 0.214347 -0.248339 48 V 0.214702 -0.242263 49 V 0.223191 -0.221076 50 V 0.224973 -0.220849 51 V 0.226756 -0.233532 52 V 0.233125 -0.242222 53 V 0.284575 -0.064578 54 V 0.294011 -0.120918 55 V 0.300053 -0.096022 56 V 0.305203 -0.103163 57 V 0.335980 -0.038829 Total kinetic energy from orbitals=-3.438856547441D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|WM1415|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.5445625753 ,-1.1061835706,0.2742685522|C,-1.4716503485,-1.3863432754,-0.502745645 3|C,-0.5066668262,-0.3553105963,-0.8756930068|C,-0.7359765811,0.997623 9651,-0.3761398996|C,-1.8950460961,1.2262097162,0.4811249777|C,-2.7641 754033,0.232909539,0.7813665159|H,1.2284746442,0.0310219699,-2.1071730 708|H,-3.2686561556,-1.8748624437,0.5447620655|H,-1.2912378237,-2.3929 338505,-0.8788511074|C,0.6459453128,-0.689666239,-1.5452776281|C,0.183 387207,1.9904187159,-0.5805278232|H,-2.036361297,2.2380453866,0.862083 3845|H,-3.6368673437,0.4029144715,1.4081475894|H,0.1442312429,2.932345 1269,-0.0469228167|O,1.8049201009,1.0764024824,0.3980956784|S,2.060579 5215,-0.3468589925,0.2686351996|O,1.7892209335,-1.4212742164,1.1659135 466|H,0.8452924801,-1.709678694,-1.8487296425|H,0.9331920078,1.9706785 05,-1.3638628696||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMS D=3.826e-009|RMSF=4.821e-006|Dipole=-0.1647485,0.5318031,-0.9928902|PG =C01 [X(C8H8O2S1)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:04:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5445625753,-1.1061835706,0.2742685522 C,0,-1.4716503485,-1.3863432754,-0.5027456453 C,0,-0.5066668262,-0.3553105963,-0.8756930068 C,0,-0.7359765811,0.9976239651,-0.3761398996 C,0,-1.8950460961,1.2262097162,0.4811249777 C,0,-2.7641754033,0.232909539,0.7813665159 H,0,1.2284746442,0.0310219699,-2.1071730708 H,0,-3.2686561556,-1.8748624437,0.5447620655 H,0,-1.2912378237,-2.3929338505,-0.8788511074 C,0,0.6459453128,-0.689666239,-1.5452776281 C,0,0.183387207,1.9904187159,-0.5805278232 H,0,-2.036361297,2.2380453866,0.8620833845 H,0,-3.6368673437,0.4029144715,1.4081475894 H,0,0.1442312429,2.9323451269,-0.0469228167 O,0,1.8049201009,1.0764024824,0.3980956784 S,0,2.0605795215,-0.3468589925,0.2686351996 O,0,1.7892209335,-1.4212742164,1.1659135466 H,0,0.8452924801,-1.709678694,-1.8487296425 H,0,0.9331920078,1.970678505,-1.3638628696 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.103 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.1597 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.361 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5742 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5855 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0786 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0341 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5031 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) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7959 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3446 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4712 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2063 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6547 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.9971 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 100.1697 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3657 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3567 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 113.845 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.471 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8457 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2412 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4649 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4482 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0864 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.49 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7875 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2111 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1819 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1213 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9014 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.962 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1631 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0823 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6911 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2281 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3493 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.7024 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.9993 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.3538 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9531 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6613 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9115 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7029 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4963 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -59.3266 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.5418 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2519 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 113.4216 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.71 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3403 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1006 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3009 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2582 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.9393 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.7211 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.0706 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -134.3287 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 -2.544563 -1.106184 0.274269 2 6 0 -1.471650 -1.386343 -0.502746 3 6 0 -0.506667 -0.355311 -0.875693 4 6 0 -0.735977 0.997624 -0.376140 5 6 0 -1.895046 1.226210 0.481125 6 6 0 -2.764175 0.232910 0.781367 7 1 0 1.228475 0.031022 -2.107173 8 1 0 -3.268656 -1.874862 0.544762 9 1 0 -1.291238 -2.392934 -0.878851 10 6 0 0.645945 -0.689666 -1.545278 11 6 0 0.183387 1.990419 -0.580528 12 1 0 -2.036361 2.238045 0.862083 13 1 0 -3.636867 0.402914 1.408148 14 1 0 0.144231 2.932345 -0.046923 15 8 0 1.804920 1.076402 0.398096 16 16 0 2.060580 -0.346859 0.268635 17 8 0 1.789221 -1.421274 1.165914 18 1 0 0.845292 -1.709679 -1.848730 19 1 0 0.933192 1.970679 -1.363863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354024 0.000000 3 C 2.457487 1.460586 0.000000 4 C 2.849565 2.498108 1.460332 0.000000 5 C 2.429963 2.823597 2.503949 1.459656 0.000000 6 C 1.448637 2.437528 2.861502 2.457275 1.353579 7 H 4.604379 3.445836 2.162524 2.791033 4.228965 8 H 1.090113 2.136622 3.457646 3.938744 3.392271 9 H 2.134534 1.089600 2.183454 3.472307 3.913096 10 C 3.696427 2.460984 1.374282 2.474579 3.772734 11 C 4.214420 3.761346 2.462873 1.368446 2.455811 12 H 3.433316 3.913802 3.476396 2.182394 1.090372 13 H 2.180869 3.397223 3.948289 3.457243 2.138019 14 H 4.862354 4.633564 3.452421 2.150883 2.710790 15 O 4.867958 4.196730 3.002628 2.657405 3.703928 16 S 4.667327 3.761941 2.810749 3.169242 4.262238 17 O 4.435763 3.663185 3.252005 3.821730 4.588238 18 H 4.045052 2.698971 2.146837 3.463874 4.642964 19 H 4.923955 4.218339 2.778800 2.169921 3.457910 6 7 8 9 10 6 C 0.000000 7 H 4.932106 0.000000 8 H 2.180180 5.557818 0.000000 9 H 3.438157 3.705845 2.491035 0.000000 10 C 4.230052 1.083724 4.593154 2.664193 0.000000 11 C 3.692116 2.694826 5.303139 4.634360 2.885751 12 H 2.134666 4.934226 4.305259 5.003202 4.643453 13 H 1.087818 6.013929 2.463591 4.306868 5.315914 14 H 4.053621 3.719932 5.925128 5.577748 3.951677 15 O 4.662082 2.775154 5.871342 4.822145 2.870352 16 S 4.886439 2.545517 5.550837 4.091189 2.325723 17 O 4.859796 3.624458 5.116023 3.822880 3.031977 18 H 4.870248 1.801016 4.762422 2.443822 1.082704 19 H 4.614366 2.098087 6.007209 4.921833 2.681950 11 12 13 14 15 11 C 0.000000 12 H 2.658896 0.000000 13 H 4.590136 2.495498 0.000000 14 H 1.083279 2.462383 4.776186 0.000000 15 O 2.102974 4.039820 5.575558 2.529911 0.000000 16 S 3.115734 4.880454 5.858460 3.811187 1.451825 17 O 4.155527 5.302642 5.729640 4.809466 2.613079 18 H 3.967011 5.589004 5.929592 5.028556 3.705585 19 H 1.084532 3.720829 5.570222 1.811517 2.159661 16 17 18 19 16 S 0.000000 17 O 1.425872 0.000000 18 H 2.795967 3.172105 0.000000 19 H 3.050743 4.317163 3.713200 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 2.515619 -1.170963 -0.231137 2 6 0 1.427795 -1.401942 0.541307 3 6 0 0.489631 -0.335166 0.880644 4 6 0 0.762721 0.998582 0.352339 5 6 0 1.935921 1.173671 -0.498274 6 6 0 2.778687 0.149055 -0.766763 7 1 0 -1.245070 0.129541 2.085373 8 1 0 3.219645 -1.966247 -0.476528 9 1 0 1.214773 -2.393872 0.938704 10 6 0 -0.678418 -0.620521 1.546141 11 6 0 -0.129370 2.021898 0.524511 12 1 0 2.110062 2.171853 -0.901037 13 1 0 3.661782 0.279219 -1.388492 14 1 0 -0.057934 2.949590 -0.030264 15 8 0 -1.767448 1.132269 -0.449019 16 16 0 -2.065440 -0.279644 -0.289331 17 8 0 -1.816915 -1.382077 -1.158807 18 1 0 -0.910073 -1.627016 1.871027 19 1 0 -0.886751 2.042019 1.300514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575886 0.8107712 0.6888706 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753831070175 -2.212799855984 -0.436785263741 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 2.698141702691 -2.649285678229 1.022921698863 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 0.925268409516 -0.633372375381 1.664175876314 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 1.441333926032 1.887046012111 0.665823793139 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 3.658361014542 2.217916032532 -0.941601092062 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 5.250956532026 0.281673734881 -1.448971295000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.352841570777 0.244796910777 3.940783229761 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 6.084246501705 -3.715668871382 -0.900507406628 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 2.295587666385 -4.523762110448 1.773893486271 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 -1.282024065296 -1.172614830887 2.921783249106 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 -0.244474641977 3.820832607102 0.991181787584 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 3.987439328975 4.104207218139 -1.702712324683 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 6.919764406975 0.527646878318 -2.623870377010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109480095245 5.573918237127 -0.057191402238 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 -3.339993129486 2.139677407507 -0.848522447853 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -3.903115919632 -0.528449807959 -0.546756863938 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433471802562 -2.611747035153 -2.189827720521 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.719789114368 -3.074615251873 3.535728830907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675716639406 3.858857060988 2.457614608410 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 341.0638617645 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Exercise 3\Endo cycloaddition\endo_product_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824753523E-02 A.U. after 2 cycles NFock= 1 Conv=0.28D-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=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-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 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28458 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28020 -0.16932 0.37492 -0.15801 2 1PX -0.00949 -0.07615 0.03872 -0.01535 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07867 5 2 C 1S 0.03680 0.30300 -0.16228 0.14999 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15423 0.04000 7 1PY 0.01571 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09728 0.38048 -0.12673 -0.27200 -0.30993 10 1PX -0.03426 0.03686 -0.04713 0.15043 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08260 0.18564 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06057 13 4 C 1S 0.06820 0.38383 -0.10964 -0.27887 0.29212 14 1PX -0.02354 0.01062 -0.04871 0.16612 0.03749 15 1PY -0.01771 -0.05940 0.03623 -0.04584 0.19156 16 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08854 17 5 C 1S 0.02355 0.30725 -0.15143 0.14491 0.38238 18 1PX -0.01037 -0.03229 -0.00479 0.13181 -0.03107 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01349 20 1PZ 0.00674 0.04646 -0.01383 -0.05437 0.01746 21 6 C 1S 0.01505 0.27695 -0.16399 0.36626 0.17670 22 1PX -0.00851 -0.09261 0.04629 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-0.15400 -0.22695 0.06322 -0.09168 24 1PZ 0.03405 -0.03766 0.02125 -0.05288 0.07412 25 7 H 1S -0.13516 0.20957 -0.07440 -0.10494 0.18002 26 8 H 1S 0.15051 0.18171 0.05571 -0.11081 0.16352 27 9 H 1S 0.11609 -0.07446 -0.25268 0.02463 -0.06669 28 10 C 1S -0.33200 0.31788 -0.16510 -0.09023 0.23976 29 1PX -0.02958 -0.09552 0.07816 0.16672 -0.10614 30 1PY 0.00327 0.02338 0.14302 -0.01678 0.00500 31 1PZ 0.01045 0.05887 -0.08026 -0.02333 0.13813 32 11 C 1S 0.36728 0.27448 -0.14999 0.12084 -0.20909 33 1PX 0.01727 -0.09132 0.02566 -0.14437 0.10420 34 1PY -0.00272 0.05761 -0.17511 0.07434 -0.11819 35 1PZ -0.00293 0.05001 0.04926 0.02348 -0.07156 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04250 0.05752 37 13 H 1S -0.12727 0.19352 0.05823 0.12452 -0.15391 38 14 H 1S 0.16776 0.13581 -0.17389 0.08567 -0.13450 39 15 O 1S 0.05732 -0.05200 -0.03148 0.41800 0.29731 40 1PX 0.03521 0.04909 -0.00429 0.07432 0.01829 41 1PY 0.03716 0.03396 -0.03242 0.25307 0.15723 42 1PZ 0.00895 0.05785 -0.01115 -0.02186 -0.04156 43 16 S 1S -0.04024 0.03299 -0.00700 -0.41630 -0.31018 44 1PX -0.01674 0.03055 0.00519 0.01562 0.02091 45 1PY 0.00276 -0.03434 0.01493 -0.00275 -0.00061 46 1PZ -0.05382 0.07899 -0.02599 -0.08778 -0.00340 47 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 50 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 51 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 52 17 O 1S 0.06570 -0.01847 -0.00124 0.40027 0.31370 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03586 54 1PY 0.00565 -0.00715 0.00758 -0.14188 -0.15214 55 1PZ -0.01140 0.02218 -0.01049 -0.13648 -0.11190 56 18 H 1S -0.14841 0.15592 -0.17932 -0.06039 0.15028 57 19 H 1S 0.15464 0.19283 -0.06936 0.12481 -0.16426 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03728 -0.02564 0.18477 -0.01428 -0.02108 2 1PX 0.25918 -0.12190 0.10275 -0.04035 0.13834 3 1PY -0.22778 -0.24831 -0.12710 0.01216 -0.11634 4 1PZ -0.11134 0.14839 -0.04242 -0.07619 -0.02690 5 2 C 1S 0.00618 0.07845 -0.18115 0.00657 -0.00804 6 1PX -0.11178 0.19913 0.05143 -0.07882 -0.04888 7 1PY -0.22485 -0.20050 0.18751 -0.05288 -0.05403 8 1PZ 0.12765 -0.07264 -0.10218 -0.08093 0.08928 9 3 C 1S 0.10236 -0.02696 0.20187 -0.05864 0.02355 10 1PX -0.15143 -0.08172 -0.16004 -0.10871 0.12613 11 1PY -0.05271 0.27297 -0.03031 -0.07571 0.08704 12 1PZ 0.09881 -0.01193 0.05994 -0.20848 -0.02683 13 4 C 1S 0.09189 -0.02706 -0.21228 0.01085 0.06880 14 1PX -0.11643 -0.17191 0.10949 -0.11261 0.09385 15 1PY 0.15452 -0.16600 -0.14000 -0.01967 -0.13603 16 1PZ 0.02311 0.17007 -0.05927 -0.21462 0.02853 17 5 C 1S 0.00557 0.08367 0.17286 -0.01083 0.01851 18 1PX -0.00724 0.23844 0.00776 -0.08600 -0.04007 19 1PY 0.27423 0.02789 0.20116 -0.05546 0.01581 20 1PZ -0.07676 -0.16293 -0.07572 -0.05892 0.05476 21 6 C 1S 0.03858 -0.03064 -0.19098 0.01699 -0.01869 22 1PX 0.30361 -0.01603 -0.14050 -0.04010 0.10137 23 1PY -0.00765 0.30611 -0.03168 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16 S 1S -0.03073 -0.00735 0.01927 0.00645 0.07339 44 1PX 0.00188 0.06362 0.04075 0.39725 -0.22144 45 1PY 0.03500 0.00451 -0.02760 -0.18213 -0.30995 46 1PZ -0.08733 0.08971 -0.00891 0.21495 -0.00491 47 1D 0 -0.00267 -0.00280 0.00171 -0.01161 0.01555 48 1D+1 -0.00336 0.00290 -0.00068 -0.01494 0.01175 49 1D-1 -0.01246 0.01549 0.00857 0.01634 0.06067 50 1D+2 -0.00076 0.00395 0.00909 0.03259 -0.01039 51 1D-2 0.00188 0.00698 -0.00373 0.00078 -0.02734 52 17 O 1S -0.00681 0.05618 -0.05060 -0.08527 -0.25805 53 1PX 0.00313 0.04406 0.01650 0.29475 -0.30337 54 1PY 0.02291 -0.05163 0.05082 -0.00584 0.20692 55 1PZ -0.04023 0.00127 0.03780 0.26841 0.35892 56 18 H 1S -0.07794 -0.21225 -0.17337 0.02492 0.06893 57 19 H 1S -0.19355 0.16450 0.10399 -0.08796 0.09200 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02186 0.03194 0.05398 -0.04948 0.00716 2 1PX 0.17860 -0.23998 -0.09803 -0.12999 0.09951 3 1PY -0.04137 0.11255 0.13239 0.02554 0.33998 4 1PZ 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0.05281 -0.02532 44 1PX -0.04408 -0.00835 -0.24941 -0.12814 0.11596 45 1PY 0.07949 -0.05556 -0.06347 -0.05529 -0.05336 46 1PZ 0.34090 -0.00664 0.24282 0.13862 -0.02367 47 1D 0 -0.04884 0.00615 -0.04651 -0.01242 0.00824 48 1D+1 0.01743 -0.00051 0.03381 0.02081 -0.01474 49 1D-1 0.01009 0.00270 0.02946 0.00887 0.02581 50 1D+2 -0.04061 0.00253 -0.05452 -0.01554 0.00856 51 1D-2 0.00598 -0.00169 -0.00107 -0.00292 -0.00700 52 17 O 1S 0.20940 -0.04091 0.06795 0.02767 -0.06069 53 1PX 0.03634 -0.02997 -0.24961 -0.14108 0.10612 54 1PY -0.37232 0.03612 -0.27040 -0.14053 0.12743 55 1PZ 0.02230 0.05643 0.17381 0.10503 0.08061 56 18 H 1S 0.00466 0.02797 0.00590 -0.28426 -0.27239 57 19 H 1S 0.12413 -0.11248 -0.01206 -0.27502 0.09301 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42443 1 1 C 1S -0.00164 0.03049 0.00689 0.01486 0.00818 2 1PX 0.11069 0.28665 -0.07794 0.02817 0.05029 3 1PY -0.03923 -0.07556 -0.01347 0.31419 0.07630 4 1PZ 0.32506 -0.08944 -0.24440 -0.01776 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848853 Mulliken charges: 1 1 C -0.058294 2 C -0.243014 3 C 0.191559 4 C -0.141919 5 C -0.079281 6 C -0.209052 7 H 0.173333 8 H 0.142548 9 H 0.161787 10 C -0.529623 11 C -0.101500 12 H 0.143518 13 H 0.153604 14 H 0.147417 15 O -0.645457 16 S 1.191547 17 O -0.621917 18 H 0.173596 19 H 0.151147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084255 2 C -0.081228 3 C 0.191559 4 C -0.141919 5 C 0.064237 6 C -0.055448 10 C -0.182694 11 C 0.197064 15 O -0.645457 16 S 1.191547 17 O -0.621917 APT charges: 1 1 C 0.092203 2 C -0.377303 3 C 0.421788 4 C -0.389273 5 C 0.002266 6 C -0.388834 7 H 0.186405 8 H 0.172869 9 H 0.181020 10 C -0.820272 11 C 0.035413 12 H 0.161267 13 H 0.194631 14 H 0.187663 15 O -0.518865 16 S 1.084037 17 O -0.584843 18 H 0.226169 19 H 0.133648 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265072 2 C -0.196283 3 C 0.421788 4 C -0.389273 5 C 0.163533 6 C -0.194203 10 C -0.407698 11 C 0.356725 15 O -0.518865 16 S 1.084037 17 O -0.584843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4340 Y= 1.3977 Z= 2.4959 Tot= 2.8933 N-N= 3.410638617645D+02 E-N=-6.107077100284D+02 KE=-3.438856547536D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910259 2 O -1.097434 -1.073352 3 O -1.081539 -0.901452 4 O -1.015902 -1.014806 5 O -0.989769 -1.004420 6 O -0.902940 -0.910541 7 O -0.846328 -0.860951 8 O -0.773036 -0.778209 9 O -0.746397 -0.663266 10 O -0.713353 -0.678502 11 O -0.633008 -0.623530 12 O -0.610610 -0.581182 13 O -0.591275 -0.608798 14 O -0.564094 -0.457045 15 O -0.542229 -0.411905 16 O -0.534583 -0.438526 17 O -0.527146 -0.524037 18 O -0.517157 -0.439432 19 O -0.510292 -0.510860 20 O -0.496224 -0.483938 21 O -0.478662 -0.444144 22 O -0.454126 -0.442675 23 O -0.439603 -0.332752 24 O -0.433490 -0.429632 25 O -0.424426 -0.287691 26 O -0.399864 -0.381520 27 O -0.378278 -0.372103 28 O -0.341874 -0.293137 29 O -0.310618 -0.335618 30 V -0.035473 -0.293170 31 V -0.008130 -0.172489 32 V 0.022673 -0.138781 33 V 0.031837 -0.272276 34 V 0.045123 -0.197295 35 V 0.093208 -0.224274 36 V 0.104195 -0.046668 37 V 0.140920 -0.216700 38 V 0.143107 -0.210923 39 V 0.158655 -0.229721 40 V 0.169281 -0.198195 41 V 0.181682 -0.213868 42 V 0.187308 -0.207652 43 V 0.193701 -0.211949 44 V 0.206811 -0.223427 45 V 0.208166 -0.236789 46 V 0.212827 -0.253322 47 V 0.214347 -0.248339 48 V 0.214702 -0.242263 49 V 0.223191 -0.221076 50 V 0.224973 -0.220849 51 V 0.226756 -0.233532 52 V 0.233125 -0.242222 53 V 0.284575 -0.064578 54 V 0.294011 -0.120918 55 V 0.300053 -0.096022 56 V 0.305203 -0.103163 57 V 0.335980 -0.038829 Total kinetic energy from orbitals=-3.438856547536D+01 Exact polarizability: 132.278 -0.510 127.162 -18.899 -2.747 59.989 Approx polarizability: 99.486 -5.277 124.269 -19.022 1.582 50.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.7012 -1.5696 -1.1154 -0.2726 0.0196 0.7475 Low frequencies --- 1.4650 63.4638 84.1379 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2348875 16.0773077 44.7192676 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.7012 63.4638 84.1379 Red. masses -- 7.0643 7.4410 5.2921 Frc consts -- 0.4635 0.0177 0.0221 IR Inten -- 32.7226 1.6154 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 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1405 176.8000 224.0569 Red. masses -- 6.5541 8.9259 4.8691 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6469 1.3596 19.2237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.7026 295.1924 304.7454 Red. masses -- 3.9088 14.1806 9.0892 Frc consts -- 0.1357 0.7280 0.4973 IR Inten -- 0.1944 60.1401 71.1323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 19 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 10 11 12 A A A Frequencies -- 348.7788 420.3132 434.7387 Red. masses -- 2.7521 2.6373 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3002 2.7085 9.3419 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 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 19 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.0586 490.1029 558.0284 Red. masses -- 2.8209 4.8934 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1123 0.6698 1.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 17 18 A A A Frequencies -- 702.9375 711.1056 747.8681 Red. masses -- 1.1931 2.2604 1.1283 Frc consts -- 0.3473 0.6734 0.3718 IR Inten -- 23.6282 0.2198 5.8762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.6072 821.9252 853.9970 Red. masses -- 1.2638 5.8131 2.9231 Frc consts -- 0.4917 2.3138 1.2560 IR Inten -- 41.5010 3.1833 32.6624 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.0786 898.2598 948.7316 Red. masses -- 2.8737 1.9763 1.5131 Frc consts -- 1.3535 0.9395 0.8024 IR Inten -- 59.4326 44.0081 4.0292 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 0.34 0.27 -0.13 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.04 -0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 13 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 14 1 0.08 0.15 0.16 0.01 0.14 0.15 -0.32 0.21 0.22 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.07 0.16 19 1 -0.01 0.10 0.04 0.10 0.00 0.11 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9855 962.0421 985.2733 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9143 2.9374 2.9935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 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 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 19 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4858 1054.7905 1106.1974 Red. masses -- 1.3556 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2116 6.1876 5.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2156 1185.7541 1194.5092 Red. masses -- 1.3588 13.4994 1.0618 Frc consts -- 1.0907 11.1829 0.8926 IR Inten -- 6.2871 185.3553 2.8629 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 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 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7790 1307.3354 1322.7544 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4721 20.4108 25.6469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2567 1382.5800 1446.7207 Red. masses -- 1.8926 1.9372 6.5335 Frc consts -- 2.0602 2.1818 8.0569 IR Inten -- 5.7108 10.9824 22.7804 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2085 1650.1105 1661.8359 Red. masses -- 8.4134 9.6650 9.8385 Frc consts -- 12.2997 15.5053 16.0087 IR Inten -- 116.1814 76.1688 9.7658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.5477 2708.0737 2717.0988 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7361 4.7625 IR Inten -- 37.1706 39.7864 50.7867 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2749 2747.3627 2756.1460 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8567 53.2117 80.6384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7827 2765.5207 2775.9097 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.2802 203.0822 125.4476 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.775132225.956232619.85508 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): 1.65759 0.81077 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.1 (Joules/Mol) 82.82985 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.06 165.66 254.38 322.37 (Kelvin) 349.19 424.72 438.46 501.81 604.74 625.49 644.66 705.15 802.88 1011.37 1023.12 1076.01 1169.16 1182.57 1228.71 1286.38 1292.39 1365.01 1379.76 1384.16 1417.59 1492.71 1517.61 1591.57 1679.36 1706.03 1718.63 1831.24 1880.96 1903.15 1955.66 1989.22 2081.51 2266.37 2374.14 2391.01 2497.06 3896.31 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.91 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.273 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 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 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 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720738D-44 -44.142223 -101.641224 Total V=0 0.373599D+17 16.572405 38.159374 Vib (Bot) 0.933363D-58 -58.029949 -133.618896 Vib (Bot) 1 0.325252D+01 0.512220 1.179431 Vib (Bot) 2 0.244608D+01 0.388471 0.894488 Vib (Bot) 3 0.177681D+01 0.249641 0.574821 Vib (Bot) 4 0.113728D+01 0.055867 0.128638 Vib (Bot) 5 0.881315D+00 -0.054869 -0.126340 Vib (Bot) 6 0.806906D+00 -0.093177 -0.214548 Vib (Bot) 7 0.645979D+00 -0.189781 -0.436988 Vib (Bot) 8 0.622375D+00 -0.205948 -0.474213 Vib (Bot) 9 0.529406D+00 -0.276211 -0.635999 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873091 Vib (Bot) 11 0.399304D+00 -0.398697 -0.918033 Vib (Bot) 12 0.383336D+00 -0.416420 -0.958842 Vib (Bot) 13 0.338278D+00 -0.470726 -1.083887 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276346 Vib (V=0) 0.483814D+03 2.684679 6.181701 Vib (V=0) 1 0.379073D+01 0.578723 1.332558 Vib (V=0) 2 0.299666D+01 0.476638 1.097499 Vib (V=0) 3 0.234582D+01 0.370295 0.852636 Vib (V=0) 4 0.174234D+01 0.241132 0.555227 Vib (V=0) 5 0.151327D+01 0.179916 0.414273 Vib (V=0) 6 0.144926D+01 0.161147 0.371054 Vib (V=0) 7 0.131688D+01 0.119545 0.275264 Vib (V=0) 8 0.129834D+01 0.113389 0.261088 Vib (V=0) 9 0.122820D+01 0.089268 0.205547 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056858 0.130921 Vib (V=0) 12 0.113004D+01 0.053093 0.122251 Vib (V=0) 13 0.110368D+01 0.042844 0.098652 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902012D+06 5.955212 13.712383 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000882 0.000001480 0.000002551 2 6 0.000002648 0.000002748 -0.000003218 3 6 -0.000011351 0.000006100 0.000006636 4 6 -0.000003139 -0.000009867 0.000003689 5 6 0.000002561 0.000002066 -0.000002157 6 6 -0.000000912 -0.000002839 -0.000000368 7 1 -0.000003318 0.000001844 -0.000006147 8 1 -0.000000233 -0.000000098 -0.000000116 9 1 -0.000000805 0.000000013 -0.000000953 10 6 0.000012922 -0.000002265 0.000001690 11 6 0.000001446 0.000002870 -0.000002146 12 1 0.000000094 0.000000162 0.000000096 13 1 0.000000004 -0.000000057 0.000000190 14 1 0.000003131 -0.000000090 0.000001925 15 8 -0.000013274 0.000010505 0.000000984 16 16 0.000014640 -0.000008945 0.000001511 17 8 -0.000001963 -0.000003815 0.000004360 18 1 -0.000002387 -0.000002264 -0.000003185 19 1 0.000000817 0.000002453 -0.000005342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014640 RMS 0.000004821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021493 RMS 0.000004802 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03912 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02764 0.02888 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07426 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19687 0.24030 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27281 0.27437 0.28033 0.28422 Eigenvalues --- 0.31188 0.40347 0.41843 0.44155 0.46898 Eigenvalues --- 0.49353 0.60798 0.64173 0.67702 0.70873 Eigenvalues --- 0.90016 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70910 -0.30523 0.29617 0.25696 -0.23897 R19 R18 A29 R7 D18 1 -0.17488 0.14836 -0.13237 0.12584 0.11689 Angle between quadratic step and forces= 74.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010877 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00001 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58599 0.00001 0.00000 -0.00001 -0.00001 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97404 0.00000 0.00000 0.00008 0.00008 3.97413 R17 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R18 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R19 4.08117 0.00001 0.00000 0.00036 0.00036 4.08153 R20 2.69451 0.00001 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 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 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 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 2.14319 0.00000 0.00000 -0.00001 -0.00001 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.13290 0.00000 0.00000 0.00002 0.00002 2.13293 A23 1.70440 0.00001 0.00000 -0.00012 -0.00012 1.70428 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74829 -0.00001 0.00000 -0.00010 -0.00010 1.74819 A26 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.11807 0.00002 0.00000 0.00010 0.00010 2.11817 A28 1.98697 0.00001 0.00000 0.00001 0.00001 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D2 3.12835 0.00000 0.00000 0.00005 0.00005 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00782 0.00000 0.00000 0.00003 0.00003 -0.00780 D5 0.00151 0.00000 0.00000 0.00004 0.00004 0.00155 D6 -3.13269 0.00000 0.00000 0.00003 0.00003 -3.13267 D7 3.13788 0.00000 0.00000 0.00006 0.00006 3.13795 D8 0.00368 0.00000 0.00000 0.00005 0.00005 0.00373 D9 0.00317 0.00000 0.00000 -0.00012 -0.00012 0.00306 D10 3.02154 0.00000 0.00000 -0.00009 -0.00009 3.02145 D11 -3.13987 0.00000 0.00000 -0.00013 -0.00013 -3.14000 D12 -0.12151 0.00000 0.00000 -0.00010 -0.00010 -0.12161 D13 0.02030 0.00000 0.00000 0.00011 0.00011 0.02041 D14 3.03831 0.00000 0.00000 0.00013 0.00013 3.03844 D15 -2.99658 0.00000 0.00000 0.00008 0.00008 -2.99649 D16 0.02143 0.00000 0.00000 0.00010 0.00010 0.02154 D17 2.79862 -0.00001 0.00000 0.00000 0.00000 2.79862 D18 0.04717 0.00000 0.00000 -0.00001 -0.00001 0.04716 D19 -0.47123 0.00000 0.00000 0.00003 0.00003 -0.47120 D20 3.06050 0.00000 0.00000 0.00002 0.00002 3.06052 D21 -0.03409 0.00000 0.00000 -0.00004 -0.00004 -0.03413 D22 3.11823 0.00000 0.00000 -0.00005 -0.00005 3.11818 D23 -3.05278 0.00000 0.00000 -0.00006 -0.00006 -3.05284 D24 0.09953 0.00000 0.00000 -0.00007 -0.00007 0.09946 D25 -2.90591 0.00000 0.00000 0.00003 0.00003 -2.90588 D26 -1.03544 -0.00001 0.00000 -0.00017 -0.00017 -1.03562 D27 0.37598 0.00000 0.00000 -0.00007 -0.00007 0.37590 D28 0.10912 0.00000 0.00000 0.00005 0.00005 0.10917 D29 1.97958 -0.00001 0.00000 -0.00015 -0.00015 1.97943 D30 -2.89219 0.00000 0.00000 -0.00005 -0.00005 -2.89224 D31 0.02339 0.00000 0.00000 -0.00004 -0.00004 0.02336 D32 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D33 -3.12939 0.00000 0.00000 -0.00003 -0.00003 -3.12942 D34 0.00451 0.00000 0.00000 -0.00001 -0.00001 0.00449 D35 0.69707 0.00000 0.00000 0.00021 0.00021 0.69728 D36 2.87493 0.00000 0.00000 0.00017 0.00017 2.87509 D37 -1.78147 0.00000 0.00000 -0.00008 -0.00008 -1.78155 D38 -2.34448 0.00000 0.00000 -0.00004 -0.00004 -2.34451 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-3.951429D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.103 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 2.1597 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.361 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5742 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0786 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0341 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5031 -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) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7959 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3446 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4712 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2063 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6547 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.9971 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1697 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3657 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3567 -DE/DX = 0.0 ! ! A28 A(16,15,19) 113.845 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.471 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8457 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2412 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4649 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4482 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0864 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.49 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7875 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2111 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1819 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1213 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9014 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.962 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1631 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0823 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6911 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2281 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3493 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.7024 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.9993 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3538 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9531 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6613 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9115 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7029 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4963 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3266 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.5418 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2519 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4216 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.71 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3403 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1006 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3009 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2582 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9393 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7211 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0706 -DE/DX = 0.0 ! ! 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 14:05:02 2017.