Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6888. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\P roduct minimum.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -2.97692 -1.13133 -0.00013 C -1.44325 -1.04981 -1.26133 C -0.588 -0.61757 0.00009 C -0.89288 0.74989 0.00013 C -2.23943 1.1663 0.00002 C -3.3146 0.64952 1.01221 H 0.7494 -2.28479 0.04803 H -3.78262 -1.8637 -0.00022 H -1.17772 -1.68271 -2.10731 C 0.78369 -1.17828 0.00025 C -0.0094 1.35562 1.04804 H -2.57664 1.89155 -0.74008 H -4.37088 0.88751 1.11784 H -0.3682 1.11078 2.06876 S 1.93026 -0.76405 -1.42526 O 1.49591 1.38711 -0.00019 O 3.0801 -1.50291 -0.99041 H 0.0479 2.45808 0.93917 H 1.32445 -0.87772 0.91952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9873 estimate D2E/DX2 ! ! R2 R(1,6) 2.0761 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.5841 estimate D2E/DX2 ! ! R5 R(2,9) 1.0894 estimate D2E/DX2 ! ! R6 R(3,4) 1.401 estimate D2E/DX2 ! ! R7 R(3,10) 1.4819 estimate D2E/DX2 ! ! R8 R(4,5) 1.4095 estimate D2E/DX2 ! ! R9 R(4,11) 1.4985 estimate D2E/DX2 ! ! R10 R(5,6) 1.5645 estimate D2E/DX2 ! ! R11 R(5,12) 1.0897 estimate D2E/DX2 ! ! R12 R(6,13) 1.0879 estimate D2E/DX2 ! ! R13 R(7,10) 1.1081 estimate D2E/DX2 ! ! R14 R(10,15) 1.8757 estimate D2E/DX2 ! ! R15 R(10,19) 1.1081 estimate D2E/DX2 ! ! R16 R(11,14) 1.1093 estimate D2E/DX2 ! ! R17 R(11,16) 1.8346 estimate D2E/DX2 ! ! R18 R(11,18) 1.1093 estimate D2E/DX2 ! ! R19 R(15,16) 2.6167 estimate D2E/DX2 ! ! R20 R(15,17) 1.4343 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.5647 estimate D2E/DX2 ! ! A2 A(2,1,8) 126.7698 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.1714 estimate D2E/DX2 ! ! A4 A(1,2,3) 85.5547 estimate D2E/DX2 ! ! A5 A(1,2,9) 131.0795 estimate D2E/DX2 ! ! A6 A(3,2,9) 130.1882 estimate D2E/DX2 ! ! A7 A(2,3,4) 98.5606 estimate D2E/DX2 ! ! A8 A(2,3,10) 113.3648 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.8019 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.7523 estimate D2E/DX2 ! ! A11 A(3,4,11) 105.4414 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.3521 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.9812 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4935 estimate D2E/DX2 ! ! A15 A(6,5,12) 116.5253 estimate D2E/DX2 ! ! A16 A(1,6,5) 81.7257 estimate D2E/DX2 ! ! A17 A(1,6,13) 113.136 estimate D2E/DX2 ! ! A18 A(5,6,13) 131.1336 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.4388 estimate D2E/DX2 ! ! A20 A(3,10,15) 118.8284 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.4382 estimate D2E/DX2 ! ! A22 A(7,10,15) 105.7956 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.4885 estimate D2E/DX2 ! ! A24 A(15,10,19) 105.7999 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.3182 estimate D2E/DX2 ! ! A26 A(4,11,16) 95.2287 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.3183 estimate D2E/DX2 ! ! A28 A(14,11,16) 142.6478 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.0485 estimate D2E/DX2 ! ! A30 A(16,11,18) 83.3664 estimate D2E/DX2 ! ! A31 A(10,15,16) 70.4995 estimate D2E/DX2 ! ! A32 A(10,15,17) 98.3881 estimate D2E/DX2 ! ! A33 A(16,15,17) 113.0454 estimate D2E/DX2 ! ! A34 A(11,16,15) 115.6747 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 56.5642 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -161.1681 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -142.0189 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2488 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 8.5562 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 139.9123 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -154.7688 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -23.4128 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -83.2209 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 142.8507 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 133.9259 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0026 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 53.6289 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -172.8739 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.9978 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -46.5005 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -62.7897 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 59.67 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -177.865 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 177.3591 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -60.1812 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 62.2838 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 51.2911 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -128.7124 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -77.42 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 102.5765 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -74.3774 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 78.8225 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 163.7274 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 60.9691 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -145.831 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -60.9261 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -66.4147 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9977 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 113.5888 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.0012 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 68.4227 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 179.9875 estimate D2E/DX2 ! ! D39 D(7,10,15,16) -166.8303 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -55.2655 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -56.327 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 55.2378 estimate D2E/DX2 ! ! D43 D(4,11,16,15) -43.1526 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 93.0349 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -154.0617 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -20.6568 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -111.6611 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976924 -1.131333 -0.000130 2 6 0 -1.443252 -1.049813 -1.261333 3 6 0 -0.588002 -0.617569 0.000094 4 6 0 -0.892880 0.749894 0.000128 5 6 0 -2.239425 1.166300 0.000016 6 6 0 -3.314596 0.649517 1.012214 7 1 0 0.749398 -2.284786 0.048026 8 1 0 -3.782620 -1.863703 -0.000220 9 1 0 -1.177722 -1.682710 -2.107307 10 6 0 0.783686 -1.178275 0.000249 11 6 0 -0.009404 1.355620 1.048039 12 1 0 -2.576641 1.891550 -0.740084 13 1 0 -4.370875 0.887514 1.117840 14 1 0 -0.368201 1.110778 2.068756 15 16 0 1.930257 -0.764054 -1.425256 16 8 0 1.495906 1.387112 -0.000187 17 8 0 3.080095 -1.502911 -0.990413 18 1 0 0.047899 2.458081 0.939171 19 1 0 1.324452 -0.877724 0.919523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.987317 0.000000 3 C 2.443543 1.584136 0.000000 4 C 2.807535 2.265644 1.401037 0.000000 5 C 2.413094 2.671339 2.430923 1.409460 0.000000 6 C 2.076124 3.399804 3.172414 2.626614 1.564481 7 H 3.901058 2.836775 2.137884 3.450892 4.565672 8 H 1.088812 2.779473 3.429057 3.896343 3.400348 9 H 2.825127 1.089374 2.433811 3.231096 3.699308 10 C 3.760903 2.562683 1.481863 2.555134 3.825733 11 C 4.011205 3.629770 2.307908 1.498516 2.471273 12 H 3.137767 3.194979 3.286066 2.164797 1.089702 13 H 2.696053 4.240836 4.221938 3.655772 2.422877 14 H 4.014074 4.112588 2.704599 2.164427 2.790026 15 S 5.123114 3.389556 2.897362 3.506260 4.810812 16 O 5.133106 4.020913 2.891612 2.472316 3.741852 17 O 6.148676 4.554049 3.901265 4.673418 6.033484 18 H 4.787038 4.401258 3.278088 2.164433 2.789724 19 H 4.405896 3.527880 2.137876 2.900171 4.210077 6 7 8 9 10 6 C 0.000000 7 H 5.104492 0.000000 8 H 2.749608 4.551794 0.000000 9 H 4.442626 2.953261 3.355305 0.000000 10 C 4.600088 1.108073 4.617463 2.922904 0.000000 11 C 3.379965 3.850761 5.069521 4.533500 2.854379 12 H 2.271073 5.396799 4.012943 4.074507 4.611260 13 H 1.087900 6.117614 3.027425 5.215732 5.664450 14 H 3.163904 4.106365 4.978600 5.089047 3.293224 15 S 5.953816 2.424378 5.989734 3.311896 1.875705 16 O 4.970909 3.747323 6.199245 4.583890 2.662418 17 O 7.038149 2.668676 6.943163 4.405540 2.521962 18 H 3.818719 4.876580 5.850910 5.284820 3.827015 19 H 4.884857 1.752147 5.282071 4.008813 1.108073 11 12 13 14 15 11 C 0.000000 12 H 3.174163 0.000000 13 H 4.387075 2.771146 0.000000 14 H 1.109300 3.657376 4.120133 0.000000 15 S 3.791106 5.275777 6.992802 4.583232 0.000000 16 O 1.834592 4.169838 5.993222 2.798531 2.616677 17 O 4.676696 6.601795 8.104062 5.299115 1.434269 18 H 1.109305 3.166870 4.692992 1.806745 4.417685 19 H 2.604517 5.063764 5.965916 2.853059 2.424440 16 17 18 19 16 O 0.000000 17 O 3.441284 0.000000 18 H 2.031279 5.348548 0.000000 19 H 2.450458 2.668520 3.571774 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 -2.575567 -1.645592 0.301654 2 6 0 -0.827412 -1.597268 -0.642299 3 6 0 -0.446464 -0.449094 0.380473 4 6 0 -1.040380 0.630167 -0.286885 5 6 0 -2.399204 0.562675 -0.655150 6 6 0 -3.554437 0.185064 0.329963 7 1 0 1.172642 -1.440581 1.363325 8 1 0 -3.167934 -2.529771 0.531525 9 1 0 -0.217343 -2.397067 -1.060478 10 6 0 0.968416 -0.497693 0.818276 11 6 0 -0.616820 1.850682 0.472385 12 1 0 -2.688148 0.782510 -1.682591 13 1 0 -4.627696 0.098352 0.174646 14 1 0 -1.162274 1.936597 1.434489 15 16 0 2.320440 -0.351611 -0.473606 16 8 0 1.060980 1.932535 -0.265188 17 8 0 3.454759 -0.448950 0.398731 18 1 0 -0.782748 2.772836 -0.121465 19 1 0 1.171762 0.300560 1.559402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9474295 0.6228584 0.5177944 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.867117141517 -3.109717373219 0.570043762134 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 -1.563581530778 -3.018399593725 -1.213768270402 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 -0.843694072273 -0.848664569587 0.718988989502 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 -1.966032965175 1.190842359987 -0.542133640234 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 -4.533838320919 1.063302562891 -1.238054625338 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 -6.716913016998 0.349721100998 0.623539437729 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 2.215973025447 -2.722303397694 2.576311036526 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -5.986527664543 -4.780574204979 1.004436790965 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 -0.410719523691 -4.529800100217 -2.004013781849 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 1.830041476415 -0.940502563010 1.546318383042 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 -1.165621009502 3.497281989121 0.892678173034 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 -5.079863298262 1.478729710045 -3.179636854572 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 -8.745077544331 0.185859144879 0.330033408079 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 -2.196379997595 3.659637649975 2.710791450581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 4.384995492216 -0.664447634845 -0.894985723806 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.004961156719 3.651961334141 -0.501133044505 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 6.528548239905 -0.848392252956 0.753491499185 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 -1.479178587251 5.239900666182 -0.229534650482 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 2.214310026266 0.567976559103 2.946843287409 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 327.2905228558 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) = 0.700285205032 A.U. after 33 cycles NFock= 32 Conv=0.58D-08 -V/T= 1.0214 ********************************************************************** 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 -- -1.20471 -1.06282 -0.97110 -0.88899 -0.85500 Alpha occ. eigenvalues -- -0.80725 -0.77966 -0.77073 -0.72061 -0.71569 Alpha occ. eigenvalues -- -0.61306 -0.58686 -0.57394 -0.56506 -0.54045 Alpha occ. eigenvalues -- -0.52993 -0.51603 -0.50093 -0.48790 -0.45220 Alpha occ. eigenvalues -- -0.41763 -0.40863 -0.39058 -0.37735 -0.35238 Alpha occ. eigenvalues -- -0.32559 -0.31273 -0.30872 -0.28493 Alpha virt. eigenvalues -- -0.08135 -0.04148 -0.02907 -0.01536 -0.00590 Alpha virt. eigenvalues -- 0.02225 0.03008 0.05084 0.06838 0.12503 Alpha virt. eigenvalues -- 0.13665 0.14031 0.14536 0.14810 0.15204 Alpha virt. eigenvalues -- 0.15926 0.16690 0.17842 0.17956 0.19066 Alpha virt. eigenvalues -- 0.19643 0.20356 0.20624 0.21110 0.21548 Alpha virt. eigenvalues -- 0.22154 0.22677 0.23101 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20471 -1.06282 -0.97110 -0.88899 -0.85500 1 1 C 1S 0.00006 0.07424 -0.04562 -0.20763 0.05838 2 1PX 0.00090 0.03283 0.01628 -0.01108 0.08043 3 1PY 0.00020 0.04077 -0.03337 -0.04225 -0.03265 4 1PZ 0.00005 -0.01447 0.00887 0.02302 -0.01110 5 2 C 1S 0.00864 0.17107 0.08575 -0.22085 0.31879 6 1PX 0.00666 0.01438 0.06857 0.00719 0.03030 7 1PY 0.00428 0.10365 0.01061 -0.03885 0.07754 8 1PZ 0.00457 0.05980 0.03801 -0.04156 0.06585 9 3 C 1S 0.03473 0.44894 0.24086 -0.09966 0.34602 10 1PX 0.02854 -0.02838 0.21948 0.03367 -0.11068 11 1PY 0.00117 0.11314 -0.07181 0.14269 -0.02572 12 1PZ 0.00104 -0.08236 0.05540 0.05752 -0.13091 13 4 C 1S 0.01091 0.54412 -0.21388 0.09567 0.09560 14 1PX 0.00868 -0.01574 0.18214 0.16566 0.15053 15 1PY -0.00414 -0.05469 -0.07901 0.23165 -0.20490 16 1PZ 0.00509 0.09414 0.03530 0.12578 0.06683 17 5 C 1S -0.00011 0.32724 -0.36397 -0.34375 -0.31967 18 1PX 0.00155 0.13896 -0.04933 0.09820 0.12512 19 1PY -0.00031 -0.00850 -0.01351 0.08564 -0.04736 20 1PZ 0.00069 0.06283 -0.02920 0.00453 0.01119 21 6 C 1S -0.00039 0.09979 -0.15723 -0.28814 -0.26902 22 1PX 0.00009 0.07112 -0.06799 -0.05682 -0.02760 23 1PY -0.00002 0.00985 -0.01925 0.00869 -0.03917 24 1PZ 0.00015 -0.03743 0.05937 0.09474 0.08706 25 7 H 1S 0.06589 0.08751 0.24059 -0.04585 -0.12169 26 8 H 1S -0.00011 0.01404 -0.01346 -0.08400 0.01910 27 9 H 1S 0.00503 0.04539 0.05222 -0.08766 0.12460 28 10 C 1S 0.14985 0.24796 0.53642 -0.05316 -0.22399 29 1PX 0.07548 -0.09873 -0.03808 0.00292 -0.20023 30 1PY 0.00333 0.02411 -0.01925 0.05855 -0.01074 31 1PZ -0.03713 -0.03684 -0.02070 0.01958 -0.03076 32 11 C 1S 0.00686 0.29987 -0.13751 0.51921 -0.12490 33 1PX 0.00197 -0.05818 0.07310 -0.02759 0.02307 34 1PY -0.00570 -0.12430 0.00792 -0.00441 -0.05766 35 1PZ 0.00010 -0.05248 0.03731 -0.03744 0.01178 36 12 H 1S -0.00029 0.10679 -0.14885 -0.16729 -0.17999 37 13 H 1S -0.00018 0.02129 -0.04980 -0.12330 -0.12606 38 14 H 1S 0.00305 0.12754 -0.06249 0.23033 -0.06435 39 15 S 1S 0.53450 0.03607 0.16621 -0.03702 -0.27620 40 1PX 0.21734 -0.09356 -0.21380 0.02470 0.14788 41 1PY -0.02614 0.00078 -0.01029 0.01607 -0.00021 42 1PZ 0.25854 0.01510 0.06231 -0.00554 -0.05921 43 1D 0 0.00394 -0.00051 0.00345 0.00013 -0.00927 44 1D+1 0.07019 -0.01800 -0.04621 0.00524 0.03548 45 1D-1 -0.01010 0.00044 -0.00153 0.00163 0.00140 46 1D+2 0.05718 -0.00082 -0.00383 0.00057 0.00745 47 1D-2 -0.00964 0.00257 0.00783 -0.00206 -0.00554 48 16 O 1S 0.00540 0.04397 0.02374 0.24631 -0.13262 49 1PX 0.00481 -0.04594 0.01790 -0.11477 0.01363 50 1PY -0.01335 -0.02307 -0.02859 -0.00871 0.01679 51 1PZ 0.00417 0.01675 0.00662 0.04204 -0.01362 52 17 O 1S 0.66530 -0.10020 -0.26717 0.03868 0.30765 53 1PX -0.26945 0.00612 -0.02662 0.00994 0.09952 54 1PY 0.02174 -0.00163 -0.00512 0.00520 -0.00490 55 1PZ -0.18602 0.02344 0.04428 0.00013 0.00521 56 18 H 1S 0.00108 0.10504 -0.07308 0.24459 -0.08892 57 19 H 1S 0.06450 0.10421 0.21700 0.01366 -0.13287 6 7 8 9 10 O O O O O Eigenvalues -- -0.80725 -0.77966 -0.77073 -0.72061 -0.71569 1 1 C 1S 0.21148 -0.22778 0.52037 -0.07930 0.42457 2 1PX -0.00449 0.07393 -0.04423 0.10787 -0.07505 3 1PY -0.01584 0.01715 -0.11177 -0.02787 -0.18286 4 1PZ -0.00489 -0.02428 0.01623 -0.04950 0.04276 5 2 C 1S 0.16736 0.06741 0.22321 0.46130 -0.22106 6 1PX -0.00788 0.01808 -0.05020 0.10136 -0.13493 7 1PY -0.00446 0.03944 -0.06127 -0.14643 0.00183 8 1PZ 0.02013 -0.02617 0.01117 -0.06033 0.02324 9 3 C 1S 0.03857 -0.03916 -0.07177 -0.15716 -0.11814 10 1PX -0.01982 -0.13149 -0.08558 0.06109 -0.00958 11 1PY -0.07139 0.03571 -0.06207 -0.28325 0.06779 12 1PZ -0.03976 -0.15334 -0.05678 -0.02168 0.06794 13 4 C 1S -0.09031 0.17335 -0.06690 -0.14019 0.12395 14 1PX 0.04145 -0.06346 0.06635 -0.16523 -0.13648 15 1PY -0.05408 -0.08904 0.06543 0.15196 0.02705 16 1PZ -0.02188 -0.08894 0.06446 -0.15972 -0.09049 17 5 C 1S -0.00415 0.04199 -0.19105 0.17181 0.08698 18 1PX -0.08390 0.20328 -0.03993 0.04112 0.23328 19 1PY -0.04876 0.02325 -0.04230 0.08578 0.02908 20 1PZ 0.00625 -0.06668 0.07456 -0.15848 -0.09205 21 6 C 1S 0.13413 -0.32578 0.09464 -0.25162 -0.40426 22 1PX -0.01259 0.05437 -0.03130 0.08405 0.14850 23 1PY -0.03102 0.02730 -0.08331 0.05062 -0.05969 24 1PZ -0.01907 0.03165 0.03970 -0.02447 0.04957 25 7 H 1S -0.03483 -0.14838 -0.08693 0.13862 0.10363 26 8 H 1S 0.11939 -0.15581 0.34552 -0.07303 0.35236 27 9 H 1S 0.08176 0.02982 0.12750 0.35867 -0.16658 28 10 C 1S -0.06083 -0.21681 -0.15352 0.08127 0.13613 29 1PX -0.02585 0.13441 0.09640 0.06102 0.08172 30 1PY 0.00255 0.02550 -0.00610 -0.14595 0.01303 31 1PZ -0.02152 -0.17445 -0.10388 0.05434 0.12843 32 11 C 1S -0.04813 -0.18324 0.23583 0.16936 -0.13050 33 1PX 0.14772 0.02363 -0.06309 -0.05360 0.00288 34 1PY 0.04495 -0.05332 0.06161 0.18081 -0.05685 35 1PZ -0.04898 -0.06147 0.04060 0.00018 -0.05348 36 12 H 1S 0.00357 0.02370 -0.12842 0.17658 0.05766 37 13 H 1S 0.07831 -0.20142 0.06825 -0.18193 -0.29880 38 14 H 1S -0.06782 -0.12735 0.14785 0.10404 -0.09584 39 15 S 1S -0.03021 0.44327 0.30140 -0.10153 -0.11432 40 1PX 0.01007 -0.05641 -0.02483 -0.02274 -0.02359 41 1PY 0.03220 0.01462 -0.01388 -0.05315 0.00924 42 1PZ -0.01204 -0.03627 -0.02747 0.02963 0.05499 43 1D 0 -0.00265 -0.00261 -0.00120 0.00493 0.00969 44 1D+1 0.00579 -0.00709 -0.00336 -0.00651 -0.00894 45 1D-1 0.00055 0.00099 0.00007 -0.00596 -0.00088 46 1D+2 0.00044 -0.00190 -0.00109 -0.00373 -0.00544 47 1D-2 -0.00134 0.00133 0.00146 0.00346 0.00073 48 16 O 1S 0.89542 0.14970 -0.22477 -0.01778 0.05011 49 1PX -0.03652 0.04489 -0.02960 -0.03640 0.02867 50 1PY -0.00752 -0.03407 -0.00404 0.04820 -0.00240 51 1PZ 0.02010 -0.02346 0.00916 0.00708 -0.01047 52 17 O 1S 0.04684 -0.37253 -0.26117 0.07930 0.07227 53 1PX 0.01897 -0.16828 -0.12204 0.03780 0.03148 54 1PY 0.00825 0.02182 0.00766 -0.03384 -0.00223 55 1PZ 0.00265 -0.13387 -0.10047 0.06270 0.07852 56 18 H 1S 0.01116 -0.09208 0.12617 0.17366 -0.07193 57 19 H 1S -0.02906 -0.13930 -0.09740 0.00587 0.12189 11 12 13 14 15 O O O O O Eigenvalues -- -0.61306 -0.58686 -0.57394 -0.56506 -0.54045 1 1 C 1S -0.04542 0.01535 0.01109 0.02134 0.00261 2 1PX 0.01602 0.12129 0.06144 0.04007 0.07869 3 1PY 0.05005 0.17110 0.04549 0.06012 0.02570 4 1PZ -0.02198 -0.02358 -0.03830 -0.02494 -0.03220 5 2 C 1S 0.16664 -0.05392 0.11439 -0.02946 0.03626 6 1PX 0.00957 -0.11248 -0.03326 -0.06693 -0.11026 7 1PY -0.15080 0.15976 -0.13576 0.17016 0.21475 8 1PZ -0.14977 0.16204 -0.08779 0.07147 0.11482 9 3 C 1S -0.26734 0.05257 -0.01849 0.02353 0.02366 10 1PX -0.17542 -0.20646 -0.05803 -0.09061 -0.15952 11 1PY 0.10834 -0.17080 0.11840 -0.00542 -0.10853 12 1PZ -0.08897 0.05562 0.10623 -0.17283 -0.12811 13 4 C 1S 0.23368 -0.10533 -0.11399 -0.11283 0.00886 14 1PX -0.08539 -0.24394 -0.01099 0.06720 -0.01433 15 1PY 0.05924 -0.15374 -0.07067 -0.17886 -0.13532 16 1PZ 0.00649 0.08098 0.15847 -0.00630 -0.18325 17 5 C 1S -0.14932 -0.00829 0.06943 0.02098 -0.07767 18 1PX 0.22918 0.06266 -0.15727 -0.12570 0.17092 19 1PY -0.03186 -0.13807 -0.05812 -0.08559 -0.00929 20 1PZ 0.27196 0.33862 0.09172 -0.04877 -0.25558 21 6 C 1S 0.16077 0.01237 -0.05150 -0.04121 -0.00581 22 1PX -0.10550 0.24038 0.23133 0.10155 -0.32913 23 1PY -0.02566 -0.00283 0.04314 -0.01006 -0.08975 24 1PZ 0.09229 0.00980 -0.07051 -0.05390 0.06707 25 7 H 1S 0.10923 0.21643 -0.17253 -0.15435 0.06920 26 8 H 1S -0.06372 -0.14352 -0.05224 -0.04366 -0.05195 27 9 H 1S 0.21301 -0.19484 0.14466 -0.15206 -0.17443 28 10 C 1S 0.05102 0.00123 0.00052 -0.03697 0.00376 29 1PX 0.36344 0.06369 -0.00808 0.22582 0.11942 30 1PY 0.02180 -0.26368 0.40221 0.11325 0.04450 31 1PZ 0.14973 0.17527 0.19193 -0.29273 0.23992 32 11 C 1S -0.09442 0.03234 0.00843 0.06979 0.03623 33 1PX -0.02756 -0.09568 -0.02747 0.01267 0.04778 34 1PY -0.16738 0.16379 -0.08377 0.15311 0.24904 35 1PZ -0.09151 0.21354 0.26084 0.14651 -0.07058 36 12 H 1S -0.29515 -0.25855 -0.00217 0.05398 0.09827 37 13 H 1S 0.15364 -0.15319 -0.18265 -0.08959 0.22664 38 14 H 1S -0.10245 0.18495 0.17125 0.13213 -0.02670 39 15 S 1S -0.09391 -0.02220 -0.01812 0.02445 -0.10224 40 1PX -0.13445 0.11177 0.10173 -0.38987 0.13612 41 1PY -0.00237 -0.11867 0.32444 0.03133 0.23687 42 1PZ 0.15456 -0.00522 0.00345 0.21223 0.09362 43 1D 0 0.03799 0.00126 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41 42 43 44 45 41 1PY 0.82394 42 1PZ 0.00000 1.03685 43 1D 0 0.00000 0.00000 0.06880 44 1D+1 0.00000 0.00000 0.00000 0.09105 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02563 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09380 47 1D-2 0.00000 0.05626 48 16 O 1S 0.00000 0.00000 1.98702 49 1PX 0.00000 0.00000 0.00000 1.37566 50 1PY 0.00000 0.00000 0.00000 0.00000 1.57929 51 1PZ 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 1PZ 1.79334 52 17 O 1S 0.00000 1.87337 53 1PX 0.00000 0.00000 1.49287 54 1PY 0.00000 0.00000 0.00000 1.55521 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63103 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 0.84887 57 19 H 1S 0.00000 0.77981 Gross orbital populations: 1 1 1 C 1S 1.47131 2 1PX 1.09910 3 1PY 0.93409 4 1PZ 0.45700 5 2 C 1S 1.35254 6 1PX 0.97597 7 1PY 0.99217 8 1PZ 0.94727 9 3 C 1S 1.16699 10 1PX 0.92160 11 1PY 0.96435 12 1PZ 0.88059 13 4 C 1S 1.13888 14 1PX 0.97700 15 1PY 0.98242 16 1PZ 0.93630 17 5 C 1S 1.16642 18 1PX 0.98087 19 1PY 0.83711 20 1PZ 1.00974 21 6 C 1S 1.30511 22 1PX 0.97886 23 1PY 0.82522 24 1PZ 1.15898 25 7 H 1S 0.82585 26 8 H 1S 0.91786 27 9 H 1S 0.89521 28 10 C 1S 1.13657 29 1PX 1.05250 30 1PY 1.20978 31 1PZ 1.12564 32 11 C 1S 1.13325 33 1PX 0.80529 34 1PY 1.04419 35 1PZ 1.06959 36 12 H 1S 0.86212 37 13 H 1S 0.85658 38 14 H 1S 0.84419 39 15 S 1S 1.88758 40 1PX 0.76112 41 1PY 0.82394 42 1PZ 1.03685 43 1D 0 0.06880 44 1D+1 0.09105 45 1D-1 0.02563 46 1D+2 0.09380 47 1D-2 0.05626 48 16 O 1S 1.98702 49 1PX 1.37566 50 1PY 1.57929 51 1PZ 1.79334 52 17 O 1S 1.87337 53 1PX 1.49287 54 1PY 1.55521 55 1PZ 1.63103 56 18 H 1S 0.84887 57 19 H 1S 0.77981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.961499 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267950 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.933531 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.034603 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.994142 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268160 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.524500 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.052318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862121 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856575 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844185 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.845036 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.735310 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.552480 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848874 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.779805 Mulliken charges: 1 1 C 0.038501 2 C -0.267950 3 C 0.066469 4 C -0.034603 5 C 0.005858 6 C -0.268160 7 H 0.174151 8 H 0.082144 9 H 0.104795 10 C -0.524500 11 C -0.052318 12 H 0.137879 13 H 0.143425 14 H 0.155815 15 S 1.154964 16 O -0.735310 17 O -0.552480 18 H 0.151126 19 H 0.220195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.120645 2 C -0.163156 3 C 0.066469 4 C -0.034603 5 C 0.143738 6 C -0.124735 10 C -0.130154 11 C 0.254622 15 S 1.154964 16 O -0.735310 17 O -0.552480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1257 Y= -5.2467 Z= -1.3850 Tot= 6.2623 N-N= 3.272905228558D+02 E-N=-5.857545761415D+02 KE=-3.278299586734D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.204711 -0.889018 2 O -1.062821 -1.074268 3 O -0.971097 -0.954499 4 O -0.888986 -0.907725 5 O -0.855003 -0.825672 6 O -0.807247 -0.739109 7 O -0.779660 -0.718828 8 O -0.770729 -0.754792 9 O -0.720606 -0.747551 10 O -0.715686 -0.738471 11 O -0.613056 -0.603454 12 O -0.586855 -0.580913 13 O -0.573940 -0.530983 14 O -0.565061 -0.453990 15 O -0.540453 -0.489351 16 O -0.529927 -0.427593 17 O -0.516030 -0.526356 18 O -0.500931 -0.392261 19 O -0.487901 -0.423939 20 O -0.452202 -0.461496 21 O -0.417628 -0.440200 22 O -0.408634 -0.377457 23 O -0.390582 -0.366539 24 O -0.377348 -0.375749 25 O -0.352384 -0.371613 26 O -0.325589 -0.367598 27 O -0.312729 -0.252114 28 O -0.308723 -0.248174 29 O -0.284933 -0.351787 30 V -0.081350 -0.172212 31 V -0.041484 -0.330370 32 V -0.029069 -0.321448 33 V -0.015365 -0.187072 34 V -0.005901 -0.174608 35 V 0.022251 -0.285776 36 V 0.030077 -0.239517 37 V 0.050844 -0.234753 38 V 0.068381 -0.264899 39 V 0.125028 -0.111128 40 V 0.136646 -0.228209 41 V 0.140308 -0.223667 42 V 0.145362 -0.099074 43 V 0.148097 -0.196672 44 V 0.152042 -0.137632 45 V 0.159256 -0.117058 46 V 0.166902 -0.210527 47 V 0.178422 -0.217745 48 V 0.179561 -0.223621 49 V 0.190659 -0.243855 50 V 0.196435 -0.233952 51 V 0.203563 -0.026319 52 V 0.206242 -0.219772 53 V 0.211100 -0.246961 54 V 0.215484 -0.260564 55 V 0.221538 -0.228443 56 V 0.226766 -0.243579 57 V 0.231008 -0.249442 Total kinetic energy from orbitals=-3.278299586734D+01 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 0.064871525 0.054946207 -0.023116463 2 6 -0.063897011 -0.011482711 0.129480513 3 6 -0.014620222 0.020714788 -0.157947803 4 6 0.032429454 -0.063436812 0.090076050 5 6 -0.139259216 -0.017090779 0.070344602 6 6 0.100715203 -0.045961907 -0.160497141 7 1 -0.001442983 -0.001242893 0.001178298 8 1 0.006626742 0.022395879 -0.003388262 9 1 -0.011814965 0.002454178 0.026800949 10 6 -0.005610188 -0.014835017 -0.000651550 11 6 0.055465924 0.061553524 -0.091353413 12 1 0.003467480 0.009919879 0.009932752 13 1 0.025891408 -0.004122224 -0.001241509 14 1 0.037145996 -0.013002601 -0.007690866 15 16 -0.044159490 0.053215869 0.069847426 16 8 -0.067343892 -0.055567724 0.047107938 17 8 0.017443362 -0.000691823 -0.008204891 18 1 0.000719304 -0.001075010 0.006421438 19 1 0.003371568 0.003309177 0.002901931 ------------------------------------------------------------------- Cartesian Forces: Max 0.160497141 RMS 0.054533705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152357836 RMS 0.028779268 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00352 0.00681 0.00822 0.01144 0.01281 Eigenvalues --- 0.01317 0.01838 0.02459 0.03040 0.03893 Eigenvalues --- 0.04305 0.04428 0.05105 0.05524 0.05933 Eigenvalues --- 0.06251 0.06810 0.07057 0.07899 0.09250 Eigenvalues --- 0.09722 0.10214 0.10765 0.10987 0.12406 Eigenvalues --- 0.13071 0.14290 0.14934 0.16000 0.16225 Eigenvalues --- 0.16962 0.17604 0.19004 0.19400 0.20872 Eigenvalues --- 0.21530 0.24222 0.25919 0.31161 0.32674 Eigenvalues --- 0.32674 0.32805 0.32805 0.33090 0.34847 Eigenvalues --- 0.34885 0.34950 0.35056 0.39464 0.42722 Eigenvalues --- 1.03321 RFO step: Lambda=-2.25699851D-01 EMin= 3.51871827D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.03934103 RMS(Int)= 0.00055174 Iteration 2 RMS(Cart)= 0.00071441 RMS(Int)= 0.00020490 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00020489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75549 -0.12066 0.00000 -0.14966 -0.14961 3.60587 R2 3.92330 -0.09530 0.00000 -0.12354 -0.12322 3.80009 R3 2.05756 -0.01997 0.00000 -0.01413 -0.01413 2.04343 R4 2.99358 -0.06352 0.00000 -0.05629 -0.05647 2.93711 R5 2.05862 -0.02512 0.00000 -0.01779 -0.01779 2.04083 R6 2.64758 -0.01229 0.00000 -0.01032 -0.01069 2.63689 R7 2.80032 -0.01521 0.00000 -0.01274 -0.01266 2.78765 R8 2.66349 0.03052 0.00000 0.01691 0.01683 2.68032 R9 2.83179 0.01074 0.00000 0.00799 0.00782 2.83961 R10 2.95644 -0.15236 0.00000 -0.12939 -0.12934 2.82710 R11 2.05924 -0.00122 0.00000 -0.00086 -0.00086 2.05838 R12 2.05583 -0.02616 0.00000 -0.01848 -0.01848 2.03736 R13 2.09395 0.00134 0.00000 0.00098 0.00098 2.09494 R14 3.54457 -0.03294 0.00000 -0.03145 -0.03143 3.51314 R15 2.09395 0.00495 0.00000 0.00364 0.00364 2.09759 R16 2.09627 -0.01622 0.00000 -0.01195 -0.01195 2.08432 R17 3.46688 -0.10810 0.00000 -0.12250 -0.12255 3.34433 R18 2.09628 -0.00166 0.00000 -0.00122 -0.00122 2.09506 R19 4.94480 -0.05390 0.00000 -0.07811 -0.07800 4.86680 R20 2.71037 0.01185 0.00000 0.00383 0.00383 2.71421 A1 1.98208 -0.00103 0.00000 0.00965 0.00988 1.99196 A2 2.21255 0.00715 0.00000 0.00131 0.00120 2.21375 A3 2.04503 -0.00723 0.00000 -0.01283 -0.01299 2.03203 A4 1.49321 0.01461 0.00000 0.01879 0.01868 1.51189 A5 2.28777 -0.01136 0.00000 -0.01543 -0.01522 2.27255 A6 2.27221 -0.00427 0.00000 -0.00445 -0.00450 2.26772 A7 1.72021 0.02296 0.00000 0.02625 0.02593 1.74613 A8 1.97859 0.01352 0.00000 0.02235 0.02243 2.00101 A9 2.17820 -0.01306 0.00000 -0.01318 -0.01352 2.16469 A10 2.09007 -0.02119 0.00000 -0.01947 -0.02016 2.06991 A11 1.84030 0.02044 0.00000 0.02222 0.02230 1.86260 A12 2.03073 0.01509 0.00000 0.01911 0.01934 2.05007 A13 2.16388 -0.00539 0.00000 -0.01042 -0.01056 2.15332 A14 2.08556 0.00295 0.00000 0.00548 0.00555 2.09110 A15 2.03375 0.00244 0.00000 0.00494 0.00501 2.03876 A16 1.42638 0.03025 0.00000 0.03283 0.03323 1.45961 A17 1.97460 -0.00834 0.00000 -0.00599 -0.00624 1.96836 A18 2.28871 -0.01109 0.00000 -0.00899 -0.00918 2.27954 A19 1.92752 0.00266 0.00000 0.00583 0.00579 1.93332 A20 2.07395 -0.01391 0.00000 -0.01931 -0.01939 2.05456 A21 1.92751 0.00440 0.00000 0.00375 0.00374 1.93125 A22 1.84648 0.01306 0.00000 0.01680 0.01696 1.86344 A23 1.82367 -0.00067 0.00000 0.00023 0.00022 1.82389 A24 1.84656 -0.00412 0.00000 -0.00517 -0.00532 1.84124 A25 1.94287 0.01433 0.00000 0.01490 0.01486 1.95773 A26 1.66205 0.00489 0.00000 0.00928 0.00902 1.67107 A27 1.94287 0.01016 0.00000 0.01292 0.01273 1.95560 A28 2.48967 -0.03012 0.00000 -0.03974 -0.03967 2.45000 A29 1.90325 0.00174 0.00000 0.00405 0.00376 1.90702 A30 1.45502 0.00252 0.00000 0.00405 0.00404 1.45906 A31 1.23045 0.01150 0.00000 0.01548 0.01564 1.24609 A32 1.71720 0.01775 0.00000 0.02007 0.02015 1.73735 A33 1.97301 0.00385 0.00000 0.00304 0.00260 1.97562 A34 2.01890 0.01098 0.00000 0.01501 0.01501 2.03392 D1 0.98723 0.00142 0.00000 -0.00014 0.00015 0.98738 D2 -2.81291 0.00231 0.00000 0.00192 0.00208 -2.81083 D3 -2.47870 -0.00415 0.00000 -0.00907 -0.00894 -2.48764 D4 0.00434 -0.00327 0.00000 -0.00702 -0.00701 -0.00267 D5 0.14933 0.00377 0.00000 -0.00007 -0.00020 0.14914 D6 2.44193 0.00337 0.00000 0.00340 0.00341 2.44534 D7 -2.70122 0.00603 0.00000 0.00563 0.00561 -2.69561 D8 -0.40863 0.00562 0.00000 0.00910 0.00922 -0.39941 D9 -1.45248 0.00890 0.00000 0.01503 0.01580 -1.43667 D10 2.49322 -0.00025 0.00000 -0.00194 -0.00215 2.49107 D11 2.33745 0.01281 0.00000 0.02036 0.02097 2.35842 D12 -0.00004 0.00365 0.00000 0.00339 0.00302 0.00297 D13 0.93600 -0.02549 0.00000 -0.04004 -0.03986 0.89614 D14 -3.01722 -0.00132 0.00000 -0.00647 -0.00648 -3.02370 D15 -3.14155 0.00674 0.00000 0.00771 0.00775 -3.13380 D16 -0.81159 0.03090 0.00000 0.04127 0.04112 -0.77046 D17 -1.09589 0.02344 0.00000 0.03476 0.03476 -1.06112 D18 1.04144 0.03294 0.00000 0.04800 0.04798 1.08942 D19 -3.10433 0.02011 0.00000 0.02887 0.02885 -3.07548 D20 3.09550 -0.01376 0.00000 -0.01658 -0.01636 3.07914 D21 -1.05036 -0.00426 0.00000 -0.00334 -0.00315 -1.05351 D22 1.08706 -0.01709 0.00000 -0.02247 -0.02228 1.06478 D23 0.89520 0.00032 0.00000 -0.00401 -0.00428 0.89092 D24 -2.24646 0.00191 0.00000 -0.00140 -0.00169 -2.24815 D25 -1.35123 -0.02601 0.00000 -0.03960 -0.03961 -1.39085 D26 1.79030 -0.02442 0.00000 -0.03699 -0.03703 1.75327 D27 -1.29813 0.02036 0.00000 0.02410 0.02406 -1.27407 D28 1.37571 -0.00423 0.00000 -0.00930 -0.00958 1.36613 D29 2.85758 0.00093 0.00000 -0.00065 -0.00090 2.85668 D30 1.06411 0.02367 0.00000 0.03522 0.03546 1.09957 D31 -2.54523 -0.00093 0.00000 0.00183 0.00182 -2.54341 D32 -1.06336 0.00424 0.00000 0.01047 0.01050 -1.05286 D33 -1.15915 0.00986 0.00000 0.01456 0.01427 -1.14488 D34 3.14155 -0.00336 0.00000 -0.00458 -0.00467 3.13688 D35 1.98250 0.00831 0.00000 0.01202 0.01176 1.99426 D36 0.00002 -0.00490 0.00000 -0.00711 -0.00718 -0.00716 D37 1.19420 -0.00260 0.00000 -0.00492 -0.00466 1.18954 D38 3.14138 -0.00402 0.00000 -0.00788 -0.00760 3.13377 D39 -2.91174 0.00222 0.00000 0.00349 0.00357 -2.90817 D40 -0.96457 0.00079 0.00000 0.00053 0.00062 -0.96395 D41 -0.98309 0.00512 0.00000 0.00850 0.00854 -0.97456 D42 0.96408 0.00370 0.00000 0.00553 0.00559 0.96967 D43 -0.75316 0.00758 0.00000 0.00975 0.00961 -0.74354 D44 1.62377 0.00409 0.00000 0.00186 0.00179 1.62556 D45 -2.68888 -0.00236 0.00000 -0.00267 -0.00269 -2.69157 D46 -0.36053 0.00227 0.00000 -0.00030 -0.00011 -0.36064 D47 -1.94885 -0.02147 0.00000 -0.02863 -0.02867 -1.97752 Item Value Threshold Converged? Maximum Force 0.152358 0.000450 NO RMS Force 0.028779 0.000300 NO Maximum Displacement 0.131494 0.001800 NO RMS Displacement 0.039403 0.001200 NO Predicted change in Energy=-8.509413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.944377 -1.110495 -0.013742 2 6 0 -1.472405 -1.059538 -1.226888 3 6 0 -0.605750 -0.622278 -0.013044 4 6 0 -0.890463 0.743555 0.009895 5 6 0 -2.248036 1.154279 0.002110 6 6 0 -3.274299 0.622322 0.951814 7 1 0 0.730181 -2.288761 0.042643 8 1 0 -3.754095 -1.827149 -0.006573 9 1 0 -1.228481 -1.708706 -2.054772 10 6 0 0.759304 -1.181315 0.001504 11 6 0 0.012909 1.356160 1.042661 12 1 0 -2.586425 1.892060 -0.724270 13 1 0 -4.323069 0.851176 1.052091 14 1 0 -0.298617 1.104071 2.070259 15 16 0 1.894995 -0.726308 -1.398257 16 8 0 1.459296 1.376698 0.023086 17 8 0 3.069936 -1.447709 -0.995713 18 1 0 0.075780 2.458214 0.939477 19 1 0 1.294769 -0.882788 0.926844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.908146 0.000000 3 C 2.389044 1.554253 0.000000 4 C 2.767061 2.262617 1.395381 0.000000 5 C 2.369460 2.648212 2.419398 1.418366 0.000000 6 C 2.010920 3.289713 3.098569 2.566044 1.496038 7 H 3.859258 2.823842 2.136581 3.438386 4.552575 8 H 1.081336 2.698982 3.371028 3.848270 3.340240 9 H 2.732757 1.079959 2.395156 3.223460 3.669733 10 C 3.704389 2.550353 1.475163 2.535138 3.807767 11 C 3.993234 3.632164 2.326257 1.502655 2.497074 12 H 3.106174 3.194620 3.278843 2.175856 1.089246 13 H 2.623917 4.119570 4.138120 3.588947 2.345228 14 H 4.030807 4.114628 2.723006 2.173788 2.842534 15 S 5.048169 3.388185 2.860659 3.449952 4.760499 16 O 5.057650 4.011553 2.874304 2.433600 3.714058 17 O 6.103274 4.564755 3.893282 4.636555 6.003901 18 H 4.771337 4.411870 3.295635 2.176649 2.824717 19 H 4.348208 3.510990 2.136172 2.874200 4.190017 6 7 8 9 10 6 C 0.000000 7 H 5.033572 0.000000 8 H 2.673690 4.508241 0.000000 9 H 4.319562 2.927793 3.253901 0.000000 10 C 4.519529 1.108592 4.559379 2.908213 0.000000 11 C 3.369348 3.847072 5.042288 4.530844 2.842515 12 H 2.212388 5.391409 3.963718 4.071826 4.600683 13 H 1.078123 6.034362 2.935630 5.077605 5.573622 14 H 3.215227 4.084233 4.984537 5.078607 3.259130 15 S 5.836372 2.423684 5.921221 3.339495 1.859074 16 O 4.882472 3.737322 6.119229 4.589266 2.652147 17 O 6.951777 2.694440 6.905778 4.434650 2.530698 18 H 3.820167 4.875071 5.824713 5.294322 3.820100 19 H 4.810650 1.754232 5.220547 3.992364 1.109998 11 12 13 14 15 11 C 0.000000 12 H 3.188381 0.000000 13 H 4.365295 2.693480 0.000000 14 H 1.102976 3.696537 4.158946 0.000000 15 S 3.719813 5.233855 6.867095 4.493643 0.000000 16 O 1.769743 4.146323 5.896674 2.712103 2.575400 17 O 4.621912 6.574357 8.008427 5.221007 1.436296 18 H 1.108657 3.189972 4.684562 1.803481 4.349222 19 H 2.582531 5.048725 5.880682 2.791753 2.406419 16 17 18 19 16 O 0.000000 17 O 3.407255 0.000000 18 H 1.980800 5.288305 0.000000 19 H 2.439083 2.677047 3.556457 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 -2.553780 -1.597112 0.296306 2 6 0 -0.871440 -1.597216 -0.604112 3 6 0 -0.452427 -0.463077 0.372545 4 6 0 -1.021622 0.635852 -0.272016 5 6 0 -2.389412 0.572427 -0.642002 6 6 0 -3.481265 0.187121 0.305376 7 1 0 1.153936 -1.468419 1.359391 8 1 0 -3.165019 -2.458426 0.528281 9 1 0 -0.293507 -2.418354 -1.001648 10 6 0 0.952734 -0.522370 0.817646 11 6 0 -0.560385 1.858645 0.469609 12 1 0 -2.685773 0.809566 -1.662978 13 1 0 -4.545500 0.105131 0.153618 14 1 0 -1.057700 1.964028 1.448450 15 16 0 2.277342 -0.352834 -0.475732 16 8 0 1.055824 1.903188 -0.250025 17 8 0 3.440822 -0.452310 0.360549 18 1 0 -0.713015 2.785132 -0.119837 19 1 0 1.161516 0.274044 1.562113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9813968 0.6384644 0.5288870 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 329.4801568686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000360 -0.001938 0.003692 Ang= -0.48 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) = 0.608501287789 A.U. after 22 cycles NFock= 21 Conv=0.86D-08 -V/T= 1.0185 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 0.075459687 0.058780882 -0.041384512 2 6 -0.084900257 -0.024518693 0.150314597 3 6 -0.011678253 0.024686457 -0.146517163 4 6 0.025014617 -0.051255335 0.086831763 5 6 -0.114401950 -0.007627139 0.062599005 6 6 0.089220747 -0.056652901 -0.153919892 7 1 -0.001212741 -0.001304030 0.001197262 8 1 0.009079436 0.018947726 -0.003944623 9 1 -0.013264319 0.004987006 0.020468912 10 6 -0.001386536 -0.017950741 0.000132282 11 6 0.057174385 0.056194904 -0.096356728 12 1 0.005316977 0.012453199 0.009202469 13 1 0.019301289 -0.004507050 0.003780318 14 1 0.034228435 -0.013104476 -0.007852164 15 16 -0.040297876 0.053465670 0.067531143 16 8 -0.061980054 -0.056604516 0.045366701 17 8 0.014844322 0.000819081 -0.007953737 18 1 -0.002954698 0.000782567 0.006784631 19 1 0.002436788 0.002407389 0.003719737 ------------------------------------------------------------------- Cartesian Forces: Max 0.153919892 RMS 0.053624146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141595210 RMS 0.028085758 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.18D-02 DEPred=-8.51D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7589D-01 Trust test= 1.08D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00373 0.00675 0.00824 0.01198 Eigenvalues --- 0.01323 0.01398 0.01798 0.02463 0.03173 Eigenvalues --- 0.03838 0.04448 0.04918 0.05512 0.06100 Eigenvalues --- 0.06268 0.06374 0.06864 0.07167 0.08121 Eigenvalues --- 0.09629 0.10186 0.10821 0.11509 0.12357 Eigenvalues --- 0.13879 0.14309 0.14965 0.16037 0.16747 Eigenvalues --- 0.17212 0.17530 0.19191 0.19546 0.21245 Eigenvalues --- 0.21591 0.24477 0.30444 0.32502 0.32650 Eigenvalues --- 0.32764 0.32804 0.32805 0.34517 0.34798 Eigenvalues --- 0.34902 0.34935 0.39128 0.41150 1.02858 Eigenvalues --- 1.84806 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.01729954 RMS(Int)= 0.00011056 Iteration 2 RMS(Cart)= 0.00013921 RMS(Int)= 0.00003715 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60587 -0.14160 0.00000 -0.07080 -0.07079 3.53508 R2 3.80009 -0.09278 0.00000 -0.04639 -0.04632 3.75377 R3 2.04343 -0.01938 0.00000 -0.00969 -0.00969 2.03374 R4 2.93711 -0.05367 0.00000 -0.02683 -0.02686 2.91025 R5 2.04083 -0.02168 0.00000 -0.01084 -0.01084 2.02998 R6 2.63689 -0.00411 0.00000 -0.00205 -0.00214 2.63475 R7 2.78765 -0.00838 0.00000 -0.00419 -0.00418 2.78347 R8 2.68032 0.02260 0.00000 0.01130 0.01128 2.69160 R9 2.83961 0.00497 0.00000 0.00248 0.00246 2.84206 R10 2.82710 -0.12857 0.00000 -0.06428 -0.06427 2.76284 R11 2.05838 0.00065 0.00000 0.00032 0.00032 2.05870 R12 2.03736 -0.01938 0.00000 -0.00969 -0.00969 2.02767 R13 2.09494 0.00138 0.00000 0.00069 0.00069 2.09563 R14 3.51314 -0.02906 0.00000 -0.01453 -0.01453 3.49862 R15 2.09759 0.00492 0.00000 0.00246 0.00246 2.10005 R16 2.08432 -0.01399 0.00000 -0.00699 -0.00699 2.07733 R17 3.34433 -0.10376 0.00000 -0.05188 -0.05188 3.29245 R18 2.09506 -0.00002 0.00000 -0.00001 -0.00001 2.09505 R19 4.86680 -0.05470 0.00000 -0.02735 -0.02733 4.83947 R20 2.71421 0.00950 0.00000 0.00475 0.00475 2.71896 A1 1.99196 0.00418 0.00000 0.00209 0.00213 1.99409 A2 2.21375 0.00202 0.00000 0.00101 0.00099 2.21474 A3 2.03203 -0.00643 0.00000 -0.00322 -0.00325 2.02878 A4 1.51189 0.01975 0.00000 0.00987 0.00986 1.52175 A5 2.27255 -0.01430 0.00000 -0.00715 -0.00710 2.26545 A6 2.26772 -0.00314 0.00000 -0.00157 -0.00158 2.26614 A7 1.74613 0.02438 0.00000 0.01219 0.01214 1.75828 A8 2.00101 0.01475 0.00000 0.00737 0.00741 2.00842 A9 2.16469 -0.01570 0.00000 -0.00785 -0.00789 2.15680 A10 2.06991 -0.02364 0.00000 -0.01182 -0.01196 2.05795 A11 1.86260 0.01705 0.00000 0.00852 0.00856 1.87116 A12 2.05007 0.01975 0.00000 0.00987 0.00995 2.06002 A13 2.15332 -0.00626 0.00000 -0.00313 -0.00316 2.15016 A14 2.09110 0.00093 0.00000 0.00046 0.00048 2.09158 A15 2.03876 0.00532 0.00000 0.00266 0.00267 2.04143 A16 1.45961 0.03256 0.00000 0.01628 0.01637 1.47599 A17 1.96836 -0.00926 0.00000 -0.00463 -0.00468 1.96368 A18 2.27954 -0.00812 0.00000 -0.00406 -0.00409 2.27544 A19 1.93332 0.00184 0.00000 0.00092 0.00092 1.93423 A20 2.05456 -0.01301 0.00000 -0.00651 -0.00653 2.04804 A21 1.93125 0.00415 0.00000 0.00207 0.00208 1.93332 A22 1.86344 0.01383 0.00000 0.00692 0.00694 1.87038 A23 1.82389 -0.00093 0.00000 -0.00047 -0.00047 1.82343 A24 1.84124 -0.00469 0.00000 -0.00235 -0.00236 1.83888 A25 1.95773 0.01210 0.00000 0.00605 0.00605 1.96378 A26 1.67107 0.00683 0.00000 0.00342 0.00338 1.67445 A27 1.95560 0.00678 0.00000 0.00339 0.00337 1.95897 A28 2.45000 -0.02903 0.00000 -0.01452 -0.01451 2.43549 A29 1.90702 0.00108 0.00000 0.00054 0.00050 1.90752 A30 1.45906 0.00409 0.00000 0.00205 0.00205 1.46111 A31 1.24609 0.01076 0.00000 0.00538 0.00541 1.25149 A32 1.73735 0.01546 0.00000 0.00773 0.00774 1.74509 A33 1.97562 0.00146 0.00000 0.00073 0.00067 1.97629 A34 2.03392 0.01100 0.00000 0.00550 0.00550 2.03941 D1 0.98738 -0.00299 0.00000 -0.00150 -0.00144 0.98594 D2 -2.81083 0.00336 0.00000 0.00168 0.00171 -2.80912 D3 -2.48764 -0.00499 0.00000 -0.00249 -0.00246 -2.49010 D4 -0.00267 0.00136 0.00000 0.00068 0.00069 -0.00198 D5 0.14914 0.00305 0.00000 0.00152 0.00151 0.15065 D6 2.44534 0.00705 0.00000 0.00352 0.00352 2.44886 D7 -2.69561 0.00337 0.00000 0.00168 0.00169 -2.69392 D8 -0.39941 0.00737 0.00000 0.00368 0.00371 -0.39570 D9 -1.43667 0.00985 0.00000 0.00493 0.00508 -1.43159 D10 2.49107 -0.00017 0.00000 -0.00009 -0.00009 2.49098 D11 2.35842 0.01079 0.00000 0.00539 0.00550 2.36391 D12 0.00297 0.00076 0.00000 0.00038 0.00032 0.00330 D13 0.89614 -0.02938 0.00000 -0.01469 -0.01466 0.88149 D14 -3.02370 -0.00445 0.00000 -0.00223 -0.00223 -3.02593 D15 -3.13380 0.00430 0.00000 0.00215 0.00217 -3.13164 D16 -0.77046 0.02923 0.00000 0.01461 0.01459 -0.75587 D17 -1.06112 0.02515 0.00000 0.01257 0.01257 -1.04856 D18 1.08942 0.03551 0.00000 0.01775 0.01775 1.10717 D19 -3.07548 0.02271 0.00000 0.01135 0.01134 -3.06414 D20 3.07914 -0.01356 0.00000 -0.00678 -0.00674 3.07239 D21 -1.05351 -0.00320 0.00000 -0.00160 -0.00156 -1.05507 D22 1.06478 -0.01600 0.00000 -0.00800 -0.00797 1.05681 D23 0.89092 -0.00938 0.00000 -0.00469 -0.00474 0.88618 D24 -2.24815 -0.00338 0.00000 -0.00169 -0.00174 -2.24989 D25 -1.39085 -0.03276 0.00000 -0.01638 -0.01638 -1.40722 D26 1.75327 -0.02677 0.00000 -0.01338 -0.01338 1.73989 D27 -1.27407 0.01948 0.00000 0.00974 0.00973 -1.26435 D28 1.36613 -0.00376 0.00000 -0.00188 -0.00192 1.36421 D29 2.85668 0.00384 0.00000 0.00192 0.00189 2.85857 D30 1.09957 0.02153 0.00000 0.01077 0.01079 1.11037 D31 -2.54341 -0.00171 0.00000 -0.00085 -0.00086 -2.54427 D32 -1.05286 0.00590 0.00000 0.00295 0.00295 -1.04990 D33 -1.14488 0.01242 0.00000 0.00621 0.00617 -1.13871 D34 3.13688 -0.00198 0.00000 -0.00099 -0.00101 3.13588 D35 1.99426 0.00659 0.00000 0.00329 0.00326 1.99751 D36 -0.00716 -0.00781 0.00000 -0.00391 -0.00392 -0.01109 D37 1.18954 -0.00097 0.00000 -0.00048 -0.00045 1.18909 D38 3.13377 -0.00347 0.00000 -0.00174 -0.00170 3.13207 D39 -2.90817 0.00373 0.00000 0.00186 0.00187 -2.90630 D40 -0.96395 0.00122 0.00000 0.00061 0.00062 -0.96332 D41 -0.97456 0.00636 0.00000 0.00318 0.00319 -0.97137 D42 0.96967 0.00386 0.00000 0.00193 0.00194 0.97161 D43 -0.74354 0.00518 0.00000 0.00259 0.00258 -0.74096 D44 1.62556 0.00284 0.00000 0.00142 0.00140 1.62696 D45 -2.69157 -0.00136 0.00000 -0.00068 -0.00068 -2.69225 D46 -0.36064 0.00064 0.00000 0.00032 0.00035 -0.36030 D47 -1.97752 -0.02087 0.00000 -0.01043 -0.01044 -1.98796 Item Value Threshold Converged? Maximum Force 0.141595 0.000450 NO RMS Force 0.028086 0.000300 NO Maximum Displacement 0.058067 0.001800 NO RMS Displacement 0.017308 0.001200 NO Predicted change in Energy=-3.969581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.929503 -1.103725 -0.022414 2 6 0 -1.484059 -1.063295 -1.209225 3 6 0 -0.614734 -0.623637 -0.016459 4 6 0 -0.889078 0.742985 0.015278 5 6 0 -2.254159 1.149412 0.005387 6 6 0 -3.256100 0.611719 0.924372 7 1 0 0.720444 -2.289365 0.041426 8 1 0 -3.738108 -1.813861 -0.013013 9 1 0 -1.248539 -1.716950 -2.028503 10 6 0 0.748376 -1.181473 0.001649 11 6 0 0.023540 1.356332 1.041345 12 1 0 -2.593412 1.892026 -0.715904 13 1 0 -4.301132 0.834918 1.021364 14 1 0 -0.268706 1.102296 2.070161 15 16 0 1.877506 -0.712946 -1.388741 16 8 0 1.443866 1.372889 0.032402 17 8 0 3.063306 -1.428691 -0.999174 18 1 0 0.087834 2.458503 0.940378 19 1 0 1.283808 -0.883648 0.928796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.870686 0.000000 3 C 2.364039 1.540038 0.000000 4 C 2.752289 2.261871 1.394248 0.000000 5 C 2.352337 2.639016 2.414931 1.424333 0.000000 6 C 1.986408 3.240067 3.063998 2.538990 1.462030 7 H 3.838221 2.815530 2.135580 3.433132 4.546949 8 H 1.076208 2.659889 3.342471 3.828215 3.314126 9 H 2.688137 1.074221 2.375997 3.218312 3.655682 10 C 3.678780 2.542430 1.472949 2.526853 3.801086 11 C 3.987973 3.632150 2.333799 1.503955 2.510764 12 H 3.093284 3.194988 3.276118 2.181668 1.089417 13 H 2.594065 4.063821 4.098047 3.558478 2.306776 14 H 4.040450 4.113544 2.729938 2.176352 2.864879 15 S 5.012673 3.384537 2.846470 3.427097 4.741584 16 O 5.026230 4.006167 2.868159 2.416548 3.704870 17 O 6.080578 4.566855 3.891249 4.622406 5.994263 18 H 4.766630 4.415280 3.302835 2.180176 2.841277 19 H 4.324955 3.502071 2.136721 2.863894 4.183686 6 7 8 9 10 6 C 0.000000 7 H 5.000879 0.000000 8 H 2.644704 4.484167 0.000000 9 H 4.262918 2.913616 3.204613 0.000000 10 C 4.483613 1.108957 4.530857 2.897572 0.000000 11 C 3.365140 3.844037 5.031082 4.526280 2.836690 12 H 2.183768 5.388805 3.941824 4.068944 4.596610 13 H 1.072995 5.994802 2.898786 5.013187 5.532014 14 H 3.236977 4.074009 4.988019 5.070233 3.244811 15 S 5.784387 2.422656 5.885555 3.345067 1.851388 16 O 4.844034 3.733032 6.083609 4.587317 2.647531 17 O 6.913624 2.704184 6.883321 4.442366 2.534101 18 H 3.820047 4.873454 5.813766 5.294766 3.816668 19 H 4.779844 1.755234 5.193452 3.981557 1.111301 11 12 13 14 15 11 C 0.000000 12 H 3.197394 0.000000 13 H 4.356037 2.655538 0.000000 14 H 1.099275 3.713501 4.175155 0.000000 15 S 3.691127 5.218016 6.810290 4.457055 0.000000 16 O 1.742288 4.138729 5.854269 2.675554 2.560938 17 O 4.600027 6.565506 7.965014 5.189319 1.438811 18 H 1.108652 3.202069 4.680343 1.800785 4.322709 19 H 2.572635 5.044030 5.844108 2.767126 2.398457 16 17 18 19 16 O 0.000000 17 O 3.396408 0.000000 18 H 1.960051 5.265508 0.000000 19 H 2.433331 2.679693 3.549712 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 -2.540425 -1.580803 0.292459 2 6 0 -0.888569 -1.595029 -0.585399 3 6 0 -0.456319 -0.467665 0.370597 4 6 0 -1.014197 0.640568 -0.265424 5 6 0 -2.388353 0.575833 -0.634516 6 6 0 -3.448841 0.185718 0.293227 7 1 0 1.145563 -1.477733 1.357733 8 1 0 -3.155910 -2.432480 0.524938 9 1 0 -0.323727 -2.421794 -0.974453 10 6 0 0.946146 -0.530670 0.816354 11 6 0 -0.536634 1.862648 0.469650 12 1 0 -2.688065 0.819432 -1.653172 13 1 0 -4.508048 0.103032 0.143023 14 1 0 -1.013966 1.975502 1.453431 15 16 0 2.258473 -0.354225 -0.477594 16 8 0 1.052446 1.892861 -0.244127 17 8 0 3.434824 -0.455145 0.344714 18 1 0 -0.685291 2.790760 -0.118242 19 1 0 1.158881 0.265540 1.561863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9942517 0.6455382 0.5337160 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 330.4519372394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000195 -0.000893 0.001387 Ang= -0.19 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) = 0.569237652441 A.U. after 21 cycles NFock= 20 Conv=0.56D-08 -V/T= 1.0172 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 0.079653927 0.059428447 -0.047631806 2 6 -0.094068298 -0.028661028 0.156358110 3 6 -0.008358555 0.027840061 -0.140618768 4 6 0.020923865 -0.047617435 0.085186102 5 6 -0.098040564 -0.001213977 0.054651625 6 6 0.079549744 -0.063078453 -0.145721243 7 1 -0.001057861 -0.001323063 0.001227571 8 1 0.008523613 0.016922649 -0.003958048 9 1 -0.013023664 0.005034832 0.016853492 10 6 0.000260134 -0.019447023 0.000994175 11 6 0.057033478 0.054447360 -0.098501517 12 1 0.006251565 0.013657744 0.008746295 13 1 0.015530769 -0.004393266 0.006032435 14 1 0.032891278 -0.013321575 -0.007252435 15 16 -0.037004521 0.052772027 0.066617127 16 8 -0.059020268 -0.056892189 0.044281947 17 8 0.012466598 0.002138799 -0.008260827 18 1 -0.004411770 0.001704832 0.007103623 19 1 0.001900530 0.002001257 0.003892142 ------------------------------------------------------------------- Cartesian Forces: Max 0.156358110 RMS 0.052590919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146750223 RMS 0.027292975 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.93D-02 DEPred=-3.97D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 8.4853D-01 4.2338D-01 Trust test= 9.89D-01 RLast= 1.41D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00667 0.00737 0.00825 0.01208 Eigenvalues --- 0.01329 0.01428 0.01782 0.02447 0.03123 Eigenvalues --- 0.03797 0.04452 0.05118 0.05540 0.06201 Eigenvalues --- 0.06305 0.06557 0.06869 0.07204 0.08137 Eigenvalues --- 0.09777 0.10178 0.10766 0.11605 0.12324 Eigenvalues --- 0.13865 0.14119 0.14935 0.16024 0.16646 Eigenvalues --- 0.17226 0.17491 0.19432 0.19553 0.21190 Eigenvalues --- 0.21613 0.24402 0.29934 0.31937 0.32545 Eigenvalues --- 0.32726 0.32805 0.32810 0.33990 0.34628 Eigenvalues --- 0.34904 0.34940 0.37843 0.41399 0.70240 Eigenvalues --- 1.03972 RFO step: Lambda=-2.08940200D-02 EMin= 3.51828248D-03 Quartic linear search produced a step of 2.00000. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.07635145 RMS(Int)= 0.02836048 Iteration 2 RMS(Cart)= 0.03506829 RMS(Int)= 0.00310705 Iteration 3 RMS(Cart)= 0.00357069 RMS(Int)= 0.00152745 Iteration 4 RMS(Cart)= 0.00000542 RMS(Int)= 0.00152745 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53508 -0.14675 -0.14158 -0.30403 -0.44530 3.08979 R2 3.75377 -0.09036 -0.09264 -0.22992 -0.32026 3.43351 R3 2.03374 -0.01761 -0.01938 0.01465 -0.00473 2.02901 R4 2.91025 -0.04752 -0.05373 -0.03128 -0.08614 2.82411 R5 2.02998 -0.01877 -0.02168 0.01010 -0.01158 2.01840 R6 2.63475 -0.00161 -0.00428 -0.02932 -0.03639 2.59836 R7 2.78347 -0.00548 -0.00837 -0.01813 -0.02581 2.75766 R8 2.69160 0.01849 0.02255 -0.02100 0.00090 2.69250 R9 2.84206 0.00294 0.00491 0.01157 0.01539 2.85745 R10 2.76284 -0.11097 -0.12853 -0.04010 -0.16773 2.59510 R11 2.05870 0.00157 0.00065 -0.00335 -0.00270 2.05600 R12 2.02767 -0.01549 -0.01938 0.00116 -0.01822 2.00945 R13 2.09563 0.00139 0.00138 -0.00061 0.00077 2.09640 R14 3.49862 -0.02713 -0.02905 -0.02863 -0.05726 3.44136 R15 2.10005 0.00470 0.00492 -0.00260 0.00233 2.10238 R16 2.07733 -0.01245 -0.01399 0.00306 -0.01093 2.06640 R17 3.29245 -0.10099 -0.10377 -0.18503 -0.28930 3.00314 R18 2.09505 0.00079 -0.00002 -0.00266 -0.00269 2.09236 R19 4.83947 -0.05484 -0.05466 -0.18622 -0.24040 4.59907 R20 2.71896 0.00697 0.00950 -0.02493 -0.01543 2.70353 A1 1.99409 0.00643 0.00426 0.05275 0.05862 2.05270 A2 2.21474 0.00028 0.00199 -0.01095 -0.00980 2.20494 A3 2.02878 -0.00661 -0.00650 -0.03463 -0.04238 1.98641 A4 1.52175 0.02211 0.01971 0.05692 0.07583 1.59758 A5 2.26545 -0.01559 -0.01421 -0.01700 -0.03144 2.23401 A6 2.26614 -0.00300 -0.00316 0.00373 -0.00040 2.26574 A7 1.75828 0.02415 0.02429 0.04257 0.06269 1.82097 A8 2.00842 0.01589 0.01482 0.05167 0.06552 2.07394 A9 2.15680 -0.01639 -0.01578 -0.01132 -0.02959 2.12720 A10 2.05795 -0.02404 -0.02391 -0.00547 -0.03375 2.02420 A11 1.87116 0.01558 0.01712 0.02860 0.04661 1.91777 A12 2.06002 0.02131 0.01989 0.01523 0.03588 2.09590 A13 2.15016 -0.00668 -0.00632 -0.02918 -0.03642 2.11374 A14 2.09158 -0.00015 0.00095 0.01348 0.01458 2.10616 A15 2.04143 0.00680 0.00535 0.01554 0.02095 2.06239 A16 1.47599 0.03243 0.03275 0.06210 0.09682 1.57281 A17 1.96368 -0.00932 -0.00936 0.00932 -0.00380 1.95988 A18 2.27544 -0.00640 -0.00818 0.01373 0.00265 2.27809 A19 1.93423 0.00153 0.00183 0.02139 0.02295 1.95718 A20 2.04804 -0.01248 -0.01305 -0.04101 -0.05425 1.99379 A21 1.93332 0.00393 0.00416 -0.00197 0.00178 1.93510 A22 1.87038 0.01400 0.01388 0.03196 0.04668 1.91706 A23 1.82343 -0.00102 -0.00093 0.00026 -0.00063 1.82280 A24 1.83888 -0.00486 -0.00472 -0.00699 -0.01304 1.82584 A25 1.96378 0.01119 0.01211 0.01476 0.02629 1.99007 A26 1.67445 0.00762 0.00676 0.02575 0.03071 1.70516 A27 1.95897 0.00559 0.00673 0.02240 0.02785 1.98682 A28 2.43549 -0.02857 -0.02902 -0.07817 -0.10682 2.32867 A29 1.90752 0.00083 0.00101 0.00746 0.00758 1.91510 A30 1.46111 0.00475 0.00410 0.01979 0.02401 1.48512 A31 1.25149 0.01026 0.01081 0.03466 0.04671 1.29820 A32 1.74509 0.01459 0.01548 0.03326 0.04926 1.79435 A33 1.97629 0.00059 0.00134 0.00420 0.00234 1.97862 A34 2.03941 0.01101 0.01099 0.02736 0.03813 2.07755 D1 0.98594 -0.00476 -0.00288 -0.03459 -0.03568 0.95026 D2 -2.80912 0.00348 0.00342 0.02878 0.03298 -2.77614 D3 -2.49010 -0.00551 -0.00492 -0.01403 -0.01784 -2.50795 D4 -0.00198 0.00273 0.00137 0.04934 0.05082 0.04884 D5 0.15065 0.00241 0.00302 -0.00138 0.00022 0.15087 D6 2.44886 0.00831 0.00704 0.04530 0.05255 2.50141 D7 -2.69392 0.00201 0.00338 -0.02220 -0.01909 -2.71301 D8 -0.39570 0.00792 0.00741 0.02447 0.03324 -0.36247 D9 -1.43159 0.00993 0.01016 0.04344 0.06024 -1.37135 D10 2.49098 -0.00072 -0.00018 -0.01626 -0.01766 2.47332 D11 2.36391 0.00972 0.01099 -0.00675 0.00842 2.37233 D12 0.00330 -0.00093 0.00065 -0.06644 -0.06949 -0.06619 D13 0.88149 -0.03126 -0.02931 -0.08079 -0.10856 0.77293 D14 -3.02593 -0.00616 -0.00446 -0.03220 -0.03597 -3.06190 D15 -3.13164 0.00329 0.00433 0.02850 0.03272 -3.09892 D16 -0.75587 0.02839 0.02918 0.07709 0.10531 -0.65056 D17 -1.04856 0.02562 0.02514 0.09276 0.11757 -0.93098 D18 1.10717 0.03631 0.03550 0.12277 0.15748 1.26464 D19 -3.06414 0.02360 0.02268 0.08077 0.10316 -2.96098 D20 3.07239 -0.01340 -0.01349 -0.02012 -0.03210 3.04029 D21 -1.05507 -0.00271 -0.00312 0.00989 0.00780 -1.04727 D22 1.05681 -0.01542 -0.01594 -0.03212 -0.04651 1.01030 D23 0.88618 -0.01322 -0.00948 -0.08126 -0.09164 0.79453 D24 -2.24989 -0.00561 -0.00349 -0.04588 -0.05068 -2.30058 D25 -1.40722 -0.03543 -0.03275 -0.13943 -0.17209 -1.57931 D26 1.73989 -0.02782 -0.02676 -0.10404 -0.13113 1.60876 D27 -1.26435 0.01892 0.01945 0.04344 0.06311 -1.20124 D28 1.36421 -0.00372 -0.00385 -0.02854 -0.03383 1.33038 D29 2.85857 0.00490 0.00377 0.00487 0.00792 2.86649 D30 1.11037 0.02087 0.02159 0.08152 0.10396 1.21433 D31 -2.54427 -0.00177 -0.00172 0.00955 0.00702 -2.53725 D32 -1.04990 0.00685 0.00590 0.04296 0.04877 -1.00113 D33 -1.13871 0.01311 0.01235 0.06082 0.07215 -1.06655 D34 3.13588 -0.00149 -0.00201 -0.01127 -0.01454 3.12134 D35 1.99751 0.00568 0.00651 0.02638 0.03217 2.02969 D36 -0.01109 -0.00891 -0.00785 -0.04571 -0.05452 -0.06560 D37 1.18909 -0.00036 -0.00090 -0.01233 -0.01139 1.17770 D38 3.13207 -0.00329 -0.00340 -0.01535 -0.01662 3.11546 D39 -2.90630 0.00435 0.00375 0.01323 0.01732 -2.88898 D40 -0.96332 0.00141 0.00125 0.01022 0.01210 -0.95122 D41 -0.97137 0.00684 0.00637 0.02364 0.03005 -0.94132 D42 0.97161 0.00390 0.00387 0.02063 0.02483 0.99643 D43 -0.74096 0.00436 0.00516 0.02428 0.02873 -0.71223 D44 1.62696 0.00235 0.00280 -0.00501 -0.00199 1.62497 D45 -2.69225 -0.00101 -0.00136 0.00232 0.00023 -2.69203 D46 -0.36030 -0.00002 0.00069 -0.00933 -0.00741 -0.36771 D47 -1.98796 -0.02055 -0.02087 -0.05990 -0.08090 -2.06885 Item Value Threshold Converged? Maximum Force 0.146750 0.000450 NO RMS Force 0.027293 0.000300 NO Maximum Displacement 0.342360 0.001800 NO RMS Displacement 0.099691 0.001200 NO Predicted change in Energy=-2.171912D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855873 -1.052662 -0.083816 2 6 0 -1.584513 -1.096686 -1.110984 3 6 0 -0.653234 -0.623374 -0.042296 4 6 0 -0.876759 0.731484 0.028456 5 6 0 -2.241423 1.140684 0.010182 6 6 0 -3.182052 0.508847 0.785983 7 1 0 0.678938 -2.295749 0.051764 8 1 0 -3.678465 -1.742302 -0.059772 9 1 0 -1.412544 -1.777661 -1.915672 10 6 0 0.691433 -1.186921 0.019508 11 6 0 0.090641 1.361943 1.004726 12 1 0 -2.573421 1.936473 -0.653305 13 1 0 -4.222316 0.696890 0.900915 14 1 0 -0.087538 1.087385 2.048081 15 16 0 1.801437 -0.619693 -1.308085 16 8 0 1.378280 1.338589 0.073608 17 8 0 3.032061 -1.279161 -0.995979 18 1 0 0.162767 2.463184 0.915141 19 1 0 1.203733 -0.887782 0.960672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.635044 0.000000 3 C 2.244467 1.494457 0.000000 4 C 2.666960 2.267476 1.374994 0.000000 5 C 2.279727 2.587348 2.374237 1.424811 0.000000 6 C 1.816935 2.954378 2.891866 2.436758 1.373270 7 H 3.749472 2.812997 2.140180 3.403656 4.509913 8 H 1.073703 2.430330 3.225574 3.738578 3.222048 9 H 2.442236 1.068093 2.327761 3.219085 3.593423 10 C 3.551350 2.542851 1.459293 2.477819 3.744260 11 C 3.961968 3.650648 2.364548 1.512099 2.544916 12 H 3.055982 3.222958 3.257800 2.189853 1.087987 13 H 2.428537 3.771294 3.920598 3.457620 2.216821 14 H 4.097374 4.121989 2.759780 2.197366 2.965653 15 S 4.834959 3.425059 2.761819 3.284015 4.602333 16 O 4.865277 4.013972 2.826621 2.335769 3.625665 17 O 5.962475 4.621610 3.862767 4.513428 5.888773 18 H 4.740388 4.453184 3.333074 2.205812 2.889306 19 H 4.195062 3.479902 2.127013 2.796336 4.109405 6 7 8 9 10 6 C 0.000000 7 H 4.828258 0.000000 8 H 2.455484 4.393826 0.000000 9 H 3.957046 2.917794 2.929166 0.000000 10 C 4.297325 1.109367 4.405763 2.919010 0.000000 11 C 3.389121 3.825303 4.997566 4.543722 2.797913 12 H 2.116625 5.383926 3.886745 4.090964 4.568100 13 H 1.063353 5.805104 2.677378 4.685230 5.335781 14 H 3.391698 4.002295 5.034376 5.067097 3.145532 15 S 5.522127 2.432767 5.731305 3.469831 1.821087 16 O 4.689625 3.701077 5.922868 4.632165 2.617803 17 O 6.707277 2.769188 6.791329 4.566055 2.553088 18 H 3.876071 4.864082 5.778550 5.336654 3.795381 19 H 4.606104 1.756102 5.060373 3.988753 1.112531 11 12 13 14 15 11 C 0.000000 12 H 3.190044 0.000000 13 H 4.365166 2.582832 0.000000 14 H 1.093490 3.768030 4.308697 0.000000 15 S 3.493250 5.109021 6.549707 4.212622 0.000000 16 O 1.589195 4.062242 5.697622 2.471896 2.433722 17 O 4.430598 6.471410 7.754287 4.959711 1.430644 18 H 1.107231 3.197525 4.727468 1.799730 4.139094 19 H 2.510414 4.984800 5.653031 2.598292 2.361436 16 17 18 19 16 O 0.000000 17 O 3.275915 0.000000 18 H 1.857516 5.088258 0.000000 19 H 2.402932 2.706371 3.509225 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 -2.504414 -1.451134 0.240355 2 6 0 -1.048773 -1.584402 -0.492256 3 6 0 -0.480858 -0.486006 0.347029 4 6 0 -0.954262 0.666416 -0.234709 5 6 0 -2.330960 0.660228 -0.601794 6 6 0 -3.292091 0.186103 0.256870 7 1 0 1.074732 -1.558206 1.352463 8 1 0 -3.173865 -2.256677 0.476524 9 1 0 -0.581611 -2.467065 -0.871053 10 6 0 0.894678 -0.601549 0.820408 11 6 0 -0.359302 1.872907 0.455830 12 1 0 -2.643516 0.992459 -1.589543 13 1 0 -4.348103 0.126812 0.147137 14 1 0 -0.714124 2.019807 1.479667 15 16 0 2.153142 -0.368479 -0.475086 16 8 0 1.086726 1.801733 -0.199515 17 8 0 3.380658 -0.493551 0.249004 18 1 0 -0.468042 2.814704 -0.116144 19 1 0 1.121071 0.182990 1.576033 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0799958 0.6847422 0.5612912 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 335.8607138472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.004786 -0.004366 0.014978 Ang= -1.87 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) = 0.357727976269 A.U. after 19 cycles NFock= 18 Conv=0.58D-08 -V/T= 1.0107 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 0.069400114 0.048301994 -0.056150471 2 6 -0.113987202 -0.038444852 0.157200418 3 6 0.008103035 0.024935071 -0.111173087 4 6 0.016006481 -0.022547557 0.077070944 5 6 -0.047652035 0.034928409 0.019203058 6 6 0.035874428 -0.089928522 -0.108510193 7 1 -0.000899343 -0.000894307 0.000433174 8 1 0.007053612 0.010957826 -0.004296499 9 1 -0.007543326 0.006711436 0.008109986 10 6 0.007709998 -0.026121910 0.002663432 11 6 0.050857100 0.040270073 -0.093028132 12 1 0.007767172 0.017452269 0.009041664 13 1 0.005598387 -0.001982913 0.011315626 14 1 0.024318885 -0.011921744 -0.008319098 15 16 -0.038279598 0.059854762 0.058053914 16 8 -0.030151761 -0.057988681 0.026347605 17 8 0.017454162 -0.000894059 -0.004416445 18 1 -0.012738097 0.007821062 0.009683843 19 1 0.001107988 -0.000508358 0.006770261 ------------------------------------------------------------------- Cartesian Forces: Max 0.157200418 RMS 0.046585195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.137919910 RMS 0.023366609 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.12D-01 DEPred=-2.17D-01 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 8.60D-01 DXNew= 8.4853D-01 2.5794D+00 Trust test= 9.74D-01 RLast= 8.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Linear search step of 0.859 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.15903. Iteration 1 RMS(Cart)= 0.08232677 RMS(Int)= 0.03810517 Iteration 2 RMS(Cart)= 0.04314319 RMS(Int)= 0.00954091 Iteration 3 RMS(Cart)= 0.01156087 RMS(Int)= 0.00371716 Iteration 4 RMS(Cart)= 0.00004926 RMS(Int)= 0.00371700 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00371700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08979 -0.13792 -0.51611 0.00000 -0.51438 2.57540 R2 3.43351 -0.07506 -0.37119 0.00000 -0.36501 3.06850 R3 2.02901 -0.01254 -0.00548 0.00000 -0.00548 2.02352 R4 2.82411 -0.01775 -0.09983 0.00000 -0.10283 2.72129 R5 2.01840 -0.01160 -0.01342 0.00000 -0.01342 2.00498 R6 2.59836 0.01983 -0.04217 0.00000 -0.05002 2.54834 R7 2.75766 0.00938 -0.02991 0.00000 -0.02836 2.72931 R8 2.69250 0.02205 0.00105 0.00000 -0.00092 2.69159 R9 2.85745 -0.00226 0.01784 0.00000 0.01477 2.87223 R10 2.59510 -0.03256 -0.19441 0.00000 -0.19181 2.40329 R11 2.05600 0.00488 -0.00313 0.00000 -0.00313 2.05287 R12 2.00945 -0.00460 -0.02112 0.00000 -0.02112 1.98833 R13 2.09640 0.00092 0.00090 0.00000 0.00090 2.09730 R14 3.44136 -0.01659 -0.06637 0.00000 -0.06525 3.37610 R15 2.10238 0.00610 0.00269 0.00000 0.00269 2.10507 R16 2.06640 -0.00891 -0.01267 0.00000 -0.01267 2.05372 R17 3.00314 -0.06966 -0.33531 0.00000 -0.33631 2.66684 R18 2.09236 0.00617 -0.00311 0.00000 -0.00311 2.08925 R19 4.59907 -0.05642 -0.27863 0.00000 -0.27695 4.32212 R20 2.70353 0.01446 -0.01789 0.00000 -0.01789 2.68564 A1 2.05270 0.01170 0.06794 0.00000 0.07236 2.12506 A2 2.20494 -0.00455 -0.01136 0.00000 -0.01374 2.19121 A3 1.98641 -0.00595 -0.04912 0.00000 -0.05219 1.93422 A4 1.59758 0.03331 0.08789 0.00000 0.08677 1.68435 A5 2.23401 -0.01855 -0.03643 0.00000 -0.03790 2.19611 A6 2.26574 -0.00766 -0.00046 0.00000 -0.00317 2.26257 A7 1.82097 0.02050 0.07266 0.00000 0.06028 1.88125 A8 2.07394 0.01788 0.07594 0.00000 0.07393 2.14788 A9 2.12720 -0.01848 -0.03430 0.00000 -0.03968 2.08753 A10 2.02420 -0.02598 -0.03912 0.00000 -0.05015 1.97405 A11 1.91777 0.00748 0.05402 0.00000 0.05580 1.97357 A12 2.09590 0.02972 0.04159 0.00000 0.04454 2.14044 A13 2.11374 -0.00871 -0.04222 0.00000 -0.04445 2.06929 A14 2.10616 -0.00164 0.01690 0.00000 0.01733 2.12349 A15 2.06239 0.00976 0.02429 0.00000 0.02430 2.08668 A16 1.57281 0.03505 0.11222 0.00000 0.11626 1.68907 A17 1.95988 -0.01049 -0.00440 0.00000 -0.01339 1.94650 A18 2.27809 -0.00604 0.00307 0.00000 -0.00392 2.27417 A19 1.95718 -0.00063 0.02660 0.00000 0.02575 1.98293 A20 1.99379 -0.00911 -0.06288 0.00000 -0.06330 1.93049 A21 1.93510 0.00357 0.00206 0.00000 0.00123 1.93633 A22 1.91706 0.01452 0.05411 0.00000 0.05621 1.97327 A23 1.82280 -0.00146 -0.00073 0.00000 -0.00057 1.82223 A24 1.82584 -0.00653 -0.01511 0.00000 -0.01837 1.80747 A25 1.99007 0.00530 0.03047 0.00000 0.02908 2.01915 A26 1.70516 0.01144 0.03559 0.00000 0.03122 1.73638 A27 1.98682 -0.00103 0.03228 0.00000 0.02933 2.01615 A28 2.32867 -0.02458 -0.12381 0.00000 -0.12305 2.20562 A29 1.91510 -0.00038 0.00878 0.00000 0.00673 1.92183 A30 1.48512 0.00960 0.02783 0.00000 0.02849 1.51361 A31 1.29820 0.01175 0.05414 0.00000 0.05674 1.35495 A32 1.79435 0.00941 0.05709 0.00000 0.05833 1.85267 A33 1.97862 -0.00374 0.00271 0.00000 -0.00544 1.97319 A34 2.07755 0.00857 0.04420 0.00000 0.04374 2.12128 D1 0.95026 -0.01098 -0.04135 0.00000 -0.03787 0.91239 D2 -2.77614 0.00119 0.03823 0.00000 0.03995 -2.73619 D3 -2.50795 -0.00699 -0.02068 0.00000 -0.01862 -2.52657 D4 0.04884 0.00518 0.05890 0.00000 0.05921 0.10804 D5 0.15087 0.00221 0.00026 0.00000 -0.00292 0.14795 D6 2.50141 0.01123 0.06090 0.00000 0.06095 2.56236 D7 -2.71301 -0.00105 -0.02212 0.00000 -0.02273 -2.73573 D8 -0.36247 0.00797 0.03852 0.00000 0.04115 -0.32132 D9 -1.37135 0.01233 0.06982 0.00000 0.08441 -1.28694 D10 2.47332 -0.00139 -0.02047 0.00000 -0.02333 2.44998 D11 2.37233 0.00526 0.00975 0.00000 0.01888 2.39121 D12 -0.06619 -0.00845 -0.08054 0.00000 -0.08886 -0.15505 D13 0.77293 -0.03669 -0.12583 0.00000 -0.12197 0.65095 D14 -3.06190 -0.01007 -0.04169 0.00000 -0.03962 -3.10152 D15 -3.09892 -0.00310 0.03793 0.00000 0.03719 -3.06173 D16 -0.65056 0.02352 0.12206 0.00000 0.11954 -0.53102 D17 -0.93098 0.02599 0.13627 0.00000 0.13518 -0.79580 D18 1.26464 0.03786 0.18252 0.00000 0.18052 1.44516 D19 -2.96098 0.02591 0.11956 0.00000 0.11857 -2.84241 D20 3.04029 -0.00997 -0.03720 0.00000 -0.03318 3.00712 D21 -1.04727 0.00189 0.00904 0.00000 0.01217 -1.03510 D22 1.01030 -0.01005 -0.05391 0.00000 -0.04979 0.96051 D23 0.79453 -0.02968 -0.10622 0.00000 -0.10858 0.68595 D24 -2.30058 -0.01486 -0.05874 0.00000 -0.06202 -2.36260 D25 -1.57931 -0.04661 -0.19945 0.00000 -0.19910 -1.77841 D26 1.60876 -0.03178 -0.15198 0.00000 -0.15254 1.45623 D27 -1.20124 0.01377 0.07315 0.00000 0.07343 -1.12781 D28 1.33038 -0.00492 -0.03921 0.00000 -0.04296 1.28742 D29 2.86649 0.01052 0.00918 0.00000 0.00729 2.87378 D30 1.21433 0.01569 0.12049 0.00000 0.12239 1.33672 D31 -2.53725 -0.00299 0.00814 0.00000 0.00601 -2.53124 D32 -1.00113 0.01245 0.05653 0.00000 0.05625 -0.94488 D33 -1.06655 0.01696 0.08362 0.00000 0.08112 -0.98543 D34 3.12134 0.00005 -0.01685 0.00000 -0.01959 3.10175 D35 2.02969 0.00221 0.03729 0.00000 0.03544 2.06513 D36 -0.06560 -0.01469 -0.06319 0.00000 -0.06528 -0.13088 D37 1.17770 0.00231 -0.01320 0.00000 -0.00876 1.16894 D38 3.11546 -0.00201 -0.01926 0.00000 -0.01398 3.10147 D39 -2.88898 0.00637 0.02008 0.00000 0.02093 -2.86805 D40 -0.95122 0.00205 0.01402 0.00000 0.01571 -0.93551 D41 -0.94132 0.00764 0.03483 0.00000 0.03477 -0.90655 D42 0.99643 0.00333 0.02877 0.00000 0.02955 1.02598 D43 -0.71223 0.00036 0.03330 0.00000 0.03177 -0.68046 D44 1.62497 -0.00080 -0.00230 0.00000 -0.00188 1.62309 D45 -2.69203 0.00074 0.00026 0.00000 -0.00140 -2.69343 D46 -0.36771 -0.00286 -0.00859 0.00000 -0.00598 -0.37369 D47 -2.06885 -0.01885 -0.09376 0.00000 -0.09352 -2.16237 Item Value Threshold Converged? Maximum Force 0.137920 0.000450 NO RMS Force 0.023367 0.000300 NO Maximum Displacement 0.399762 0.001800 NO RMS Displacement 0.117464 0.001200 NO Predicted change in Energy=-2.014888D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758264 -0.990645 -0.152094 2 6 0 -1.692106 -1.107985 -0.992856 3 6 0 -0.700814 -0.622335 -0.068081 4 6 0 -0.861674 0.711758 0.045238 5 6 0 -2.227683 1.114278 0.018717 6 6 0 -3.084826 0.396952 0.625460 7 1 0 0.625192 -2.303022 0.069297 8 1 0 -3.597519 -1.654617 -0.114577 9 1 0 -1.595972 -1.813823 -1.779146 10 6 0 0.621161 -1.193527 0.041844 11 6 0 0.166497 1.360453 0.957492 12 1 0 -2.560971 1.962284 -0.572823 13 1 0 -4.120343 0.534391 0.751525 14 1 0 0.124007 1.062894 2.001884 15 16 0 1.703082 -0.520574 -1.210501 16 8 0 1.296937 1.298576 0.114970 17 8 0 2.980235 -1.100970 -0.982968 18 1 0 0.246709 2.460290 0.878504 19 1 0 1.107505 -0.890889 0.997239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362843 0.000000 3 C 2.091844 1.440044 0.000000 4 C 2.556202 2.253601 1.348525 0.000000 5 C 2.177474 2.499715 2.314020 1.424326 0.000000 6 C 1.623779 2.612173 2.683926 2.319087 1.271766 7 H 3.635812 2.815343 2.145198 3.361584 4.451898 8 H 1.070801 2.168128 3.075495 3.620789 3.092087 9 H 2.162370 1.060991 2.269074 3.200957 3.493587 10 C 3.391060 2.535572 1.444286 2.414316 3.666389 11 C 3.913192 3.653963 2.394885 1.519917 2.583407 12 H 2.989268 3.218370 3.224159 2.198505 1.086330 13 H 2.235514 3.411246 3.701750 3.339045 2.110792 14 H 4.142962 4.120613 2.793757 2.218857 3.076692 15 S 4.609209 3.452496 2.663493 3.110225 4.431098 16 O 4.664388 3.994145 2.777484 2.238040 3.530747 17 O 5.799388 4.672357 3.823118 4.370750 5.747443 18 H 4.690516 4.471418 3.361011 2.231638 2.945096 19 H 4.034240 3.441719 2.115903 2.711540 4.012689 6 7 8 9 10 6 C 0.000000 7 H 4.622057 0.000000 8 H 2.240411 4.276158 0.000000 9 H 3.589755 2.930807 2.608127 0.000000 10 C 4.074871 1.109841 4.246685 2.935379 0.000000 11 C 3.407298 3.797412 4.940424 4.546593 2.750990 12 H 2.039747 5.362535 3.790302 4.079880 4.523596 13 H 1.052177 5.571037 2.411480 4.276781 5.096196 14 H 3.554523 3.913498 5.070900 5.052724 3.029910 15 S 5.209287 2.444760 5.530233 3.588818 1.786557 16 O 4.502597 3.663991 5.720991 4.652271 2.583137 17 O 6.451029 2.845772 6.657888 4.699333 2.573720 18 H 3.926897 4.846360 5.718107 5.359722 3.767040 19 H 4.401408 1.757219 4.894555 3.983580 1.113957 11 12 13 14 15 11 C 0.000000 12 H 3.184830 0.000000 13 H 4.370560 2.494878 0.000000 14 H 1.086784 3.827156 4.456144 0.000000 15 S 3.255695 4.975275 6.234965 3.914111 0.000000 16 O 1.411230 3.974547 5.507823 2.234224 2.287167 17 O 4.212020 6.344817 7.490066 4.663655 1.421179 18 H 1.105584 3.199597 4.774552 1.797152 3.920525 19 H 2.440413 4.905446 5.424223 2.407041 2.316454 16 17 18 19 16 O 0.000000 17 O 3.129980 0.000000 18 H 1.742281 4.860022 0.000000 19 H 2.368130 2.733582 3.462003 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 -2.447339 -1.292798 0.176338 2 6 0 -1.232791 -1.525758 -0.396328 3 6 0 -0.515869 -0.502402 0.319557 4 6 0 -0.877965 0.690563 -0.194487 5 6 0 -2.255192 0.749934 -0.552852 6 6 0 -3.106351 0.190878 0.208971 7 1 0 0.977239 -1.653425 1.343105 8 1 0 -3.178282 -2.039222 0.411260 9 1 0 -0.889896 -2.458649 -0.767595 10 6 0 0.825692 -0.685138 0.822333 11 6 0 -0.145273 1.860486 0.441588 12 1 0 -2.581317 1.182229 -1.494594 13 1 0 -4.155551 0.148851 0.141968 14 1 0 -0.347705 2.025769 1.496483 15 16 0 2.026284 -0.388587 -0.467016 16 8 0 1.124410 1.689236 -0.150143 17 8 0 3.302808 -0.539591 0.139146 18 1 0 -0.203683 2.816260 -0.111042 19 1 0 1.071432 0.083821 1.589935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2103738 0.7361261 0.5991166 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 343.4130746346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.007432 -0.004995 0.019175 Ang= -2.43 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) = 0.211756180786 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0062 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 -0.054181133 0.015557550 0.017181960 2 6 -0.030283137 -0.062043728 0.046605345 3 6 0.050616274 0.019137790 -0.073262901 4 6 0.012363360 0.014848638 0.070105819 5 6 0.047035513 0.128907823 -0.042692003 6 6 -0.067574919 -0.137251596 -0.022315572 7 1 -0.000584806 -0.000266635 -0.000682615 8 1 -0.007250965 0.000089882 -0.004633534 9 1 0.003996105 -0.000551864 -0.006309279 10 6 0.017301130 -0.037209094 0.008143085 11 6 0.007949355 0.026756460 -0.056707688 12 1 0.009076975 0.022750742 0.008724415 13 1 -0.010807953 0.002464023 0.017078201 14 1 0.010743988 -0.010453267 -0.003273908 15 16 -0.037666810 0.065637626 0.043287705 16 8 0.047446847 -0.059204147 -0.026334682 17 8 0.025071828 -0.004675200 -0.000702863 18 1 -0.023516342 0.019751584 0.015360957 19 1 0.000264691 -0.004246587 0.010427556 ------------------------------------------------------------------- Cartesian Forces: Max 0.137251596 RMS 0.040122523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136099051 RMS 0.023184858 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00585 0.00660 0.00843 0.01160 Eigenvalues --- 0.01363 0.01461 0.02109 0.02210 0.02542 Eigenvalues --- 0.03323 0.04533 0.05462 0.06062 0.06457 Eigenvalues --- 0.06835 0.07700 0.08332 0.08815 0.09718 Eigenvalues --- 0.10047 0.10779 0.11847 0.12037 0.12645 Eigenvalues --- 0.13915 0.15387 0.15863 0.17031 0.17907 Eigenvalues --- 0.18581 0.20104 0.20927 0.21547 0.22138 Eigenvalues --- 0.23857 0.27578 0.31651 0.32526 0.32681 Eigenvalues --- 0.32791 0.32809 0.33255 0.34142 0.34784 Eigenvalues --- 0.34933 0.35740 0.38014 0.43833 0.81192 Eigenvalues --- 1.05838 RFO step: Lambda=-1.32933656D-01 EMin= 3.14594639D-03 Quartic linear search produced a step of 0.09817. Iteration 1 RMS(Cart)= 0.09855135 RMS(Int)= 0.01405667 Iteration 2 RMS(Cart)= 0.01584859 RMS(Int)= 0.00235250 Iteration 3 RMS(Cart)= 0.00008340 RMS(Int)= 0.00235190 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00235190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57540 0.03380 -0.05050 0.13099 0.07786 2.65326 R2 3.06850 -0.02329 -0.03583 -0.20564 -0.24279 2.82570 R3 2.02352 0.00546 -0.00054 0.01243 0.01189 2.03541 R4 2.72129 0.04579 -0.01009 0.04322 0.03443 2.75572 R5 2.00498 0.00540 -0.00132 0.00076 -0.00056 2.00443 R6 2.54834 0.06442 -0.00491 0.06332 0.05766 2.60600 R7 2.72931 0.03161 -0.00278 0.02641 0.02432 2.75363 R8 2.69159 0.04645 -0.00009 0.08024 0.08067 2.77225 R9 2.87223 -0.00042 0.00145 0.02292 0.02345 2.89568 R10 2.40329 0.13610 -0.01883 0.15784 0.14123 2.54452 R11 2.05287 0.01022 -0.00031 0.00816 0.00785 2.06072 R12 1.98833 0.01300 -0.00207 -0.00023 -0.00231 1.98602 R13 2.09730 0.00025 0.00009 -0.00076 -0.00067 2.09663 R14 3.37610 0.00228 -0.00641 -0.01870 -0.02340 3.35270 R15 2.10507 0.00791 0.00026 0.01339 0.01365 2.11873 R16 2.05372 -0.00070 -0.00124 -0.00714 -0.00839 2.04534 R17 2.66684 0.02189 -0.03301 -0.01991 -0.05430 2.61254 R18 2.08925 0.01685 -0.00031 0.02322 0.02292 2.11217 R19 4.32212 -0.05327 -0.02719 -0.30042 -0.32745 3.99467 R20 2.68564 0.02433 -0.00176 0.00415 0.00239 2.68803 A1 2.12506 -0.00138 0.00710 -0.00009 0.00025 2.12532 A2 2.19121 0.00067 -0.00135 0.01442 0.01649 2.20769 A3 1.93422 0.00245 -0.00512 -0.01227 -0.01409 1.92013 A4 1.68435 0.04114 0.00852 0.10544 0.10952 1.79387 A5 2.19611 -0.01621 -0.00372 -0.02233 -0.02453 2.17158 A6 2.26257 -0.01402 -0.00031 -0.04249 -0.04297 2.21960 A7 1.88125 0.01727 0.00592 0.06964 0.06859 1.94984 A8 2.14788 0.01116 0.00726 0.03050 0.03437 2.18225 A9 2.08753 -0.01458 -0.00390 -0.02205 -0.02839 2.05913 A10 1.97405 -0.01065 -0.00492 0.00591 -0.00455 1.96950 A11 1.97357 -0.00507 0.00548 0.01289 0.01909 1.99266 A12 2.14044 0.02587 0.00437 0.04062 0.04379 2.18423 A13 2.06929 -0.00189 -0.00436 0.00149 -0.00505 2.06423 A14 2.12349 -0.00853 0.00170 -0.00990 -0.00808 2.11541 A15 2.08668 0.00896 0.00239 0.00518 0.00860 2.09529 A16 1.68907 0.03233 0.01141 0.13003 0.13883 1.82790 A17 1.94650 -0.00627 -0.00131 -0.00183 -0.00171 1.94479 A18 2.27417 -0.00485 -0.00039 -0.03457 -0.04003 2.23413 A19 1.98293 -0.00454 0.00253 0.00323 0.00549 1.98842 A20 1.93049 -0.00115 -0.00621 -0.03071 -0.03685 1.89364 A21 1.93633 0.00284 0.00012 0.00820 0.00789 1.94422 A22 1.97327 0.01224 0.00552 0.04690 0.05223 2.02550 A23 1.82223 -0.00179 -0.00006 -0.00659 -0.00637 1.81586 A24 1.80747 -0.00795 -0.00180 -0.02183 -0.02357 1.78390 A25 2.01915 -0.00230 0.00285 -0.00530 -0.00276 2.01639 A26 1.73638 0.01453 0.00306 0.04639 0.04768 1.78407 A27 2.01615 -0.00858 0.00288 0.00088 0.00176 2.01790 A28 2.20562 -0.01798 -0.01208 -0.09577 -0.10826 2.09736 A29 1.92183 -0.00120 0.00066 -0.00340 -0.00140 1.92043 A30 1.51361 0.01857 0.00280 0.07119 0.07512 1.58873 A31 1.35495 0.01788 0.00557 0.07502 0.08372 1.43867 A32 1.85267 0.00258 0.00573 0.04122 0.04763 1.90030 A33 1.97319 -0.00834 -0.00053 -0.01441 -0.01990 1.95328 A34 2.12128 0.00104 0.00429 0.01621 0.01871 2.13999 D1 0.91239 -0.02362 -0.00372 -0.09286 -0.09889 0.81350 D2 -2.73619 -0.00648 0.00392 -0.03236 -0.02764 -2.76383 D3 -2.52657 -0.01549 -0.00183 -0.08572 -0.08910 -2.61567 D4 0.10804 0.00166 0.00581 -0.02522 -0.01785 0.09019 D5 0.14795 -0.00133 -0.00029 -0.00711 -0.00915 0.13880 D6 2.56236 0.01225 0.00598 0.04333 0.05339 2.61576 D7 -2.73573 -0.00821 -0.00223 -0.01720 -0.02193 -2.75767 D8 -0.32132 0.00537 0.00404 0.03324 0.04061 -0.28071 D9 -1.28694 0.01763 0.00829 0.13434 0.14913 -1.13782 D10 2.44998 0.00062 -0.00229 0.01658 0.01392 2.46390 D11 2.39121 -0.00068 0.00185 0.05821 0.06478 2.45599 D12 -0.15505 -0.01769 -0.00872 -0.05955 -0.07043 -0.22548 D13 0.65095 -0.03356 -0.01197 -0.11731 -0.12699 0.52396 D14 -3.10152 -0.00992 -0.00389 -0.02142 -0.02401 -3.12553 D15 -3.06173 -0.00744 0.00365 0.01521 0.01975 -3.04198 D16 -0.53102 0.01620 0.01174 0.11110 0.12273 -0.40828 D17 -0.79580 0.02430 0.01327 0.13458 0.14592 -0.64988 D18 1.44516 0.03632 0.01772 0.17517 0.19009 1.63525 D19 -2.84241 0.02760 0.01164 0.13520 0.14493 -2.69748 D20 3.00712 -0.00600 -0.00326 -0.02787 -0.02935 2.97776 D21 -1.03510 0.00601 0.00119 0.01272 0.01482 -1.02028 D22 0.96051 -0.00270 -0.00489 -0.02725 -0.03034 0.93017 D23 0.68595 -0.03688 -0.01066 -0.09623 -0.10349 0.58246 D24 -2.36260 -0.01911 -0.00609 -0.05619 -0.05888 -2.42148 D25 -1.77841 -0.04897 -0.01954 -0.18985 -0.20716 -1.98557 D26 1.45623 -0.03120 -0.01497 -0.14980 -0.16254 1.29369 D27 -1.12781 0.00080 0.00721 0.01460 0.02104 -1.10677 D28 1.28742 -0.01229 -0.00422 -0.07790 -0.08474 1.20269 D29 2.87378 0.01401 0.00072 0.02438 0.02422 2.89800 D30 1.33672 0.01097 0.01201 0.10579 0.11798 1.45470 D31 -2.53124 -0.00212 0.00059 0.01329 0.01220 -2.51903 D32 -0.94488 0.02418 0.00552 0.11558 0.12116 -0.82372 D33 -0.98543 0.02366 0.00796 0.09530 0.10718 -0.87825 D34 3.10175 0.00024 -0.00192 -0.02286 -0.02205 3.07970 D35 2.06513 0.00532 0.00348 0.05530 0.06219 2.12732 D36 -0.13088 -0.01809 -0.00641 -0.06285 -0.06704 -0.19791 D37 1.16894 0.00517 -0.00086 0.00539 0.00491 1.17385 D38 3.10147 0.00016 -0.00137 0.00214 0.00338 3.10486 D39 -2.86805 0.00808 0.00205 0.02239 0.02350 -2.84455 D40 -0.93551 0.00307 0.00154 0.01914 0.02197 -0.91354 D41 -0.90655 0.00687 0.00341 0.02291 0.02487 -0.88168 D42 1.02598 0.00186 0.00290 0.01966 0.02334 1.04933 D43 -0.68046 -0.00340 0.00312 0.02156 0.02577 -0.65470 D44 1.62309 -0.00629 -0.00018 -0.01859 -0.01773 1.60536 D45 -2.69343 0.00214 -0.00014 0.00870 0.00527 -2.68816 D46 -0.37369 -0.00622 -0.00059 -0.01166 -0.01122 -0.38491 D47 -2.16237 -0.01705 -0.00918 -0.08772 -0.09633 -2.25870 Item Value Threshold Converged? Maximum Force 0.136099 0.000450 NO RMS Force 0.023185 0.000300 NO Maximum Displacement 0.366925 0.001800 NO RMS Displacement 0.102373 0.001200 NO Predicted change in Energy=-1.089951D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.896624 -0.995686 -0.148802 2 6 0 -1.749921 -1.194042 -0.934338 3 6 0 -0.688818 -0.639052 -0.102123 4 6 0 -0.836722 0.720695 0.073831 5 6 0 -2.238996 1.150282 0.039001 6 6 0 -3.175179 0.311481 0.521749 7 1 0 0.665953 -2.314697 0.047928 8 1 0 -3.780832 -1.610681 -0.139347 9 1 0 -1.655000 -1.944385 -1.678014 10 6 0 0.646331 -1.205419 0.038982 11 6 0 0.262944 1.366735 0.923182 12 1 0 -2.537730 2.062518 -0.478439 13 1 0 -4.207850 0.480960 0.618584 14 1 0 0.318175 1.029139 1.950047 15 16 0 1.719184 -0.416534 -1.133339 16 8 0 1.367573 1.265284 0.098078 17 8 0 3.036087 -0.928605 -0.969313 18 1 0 0.311024 2.482720 0.883924 19 1 0 1.111553 -0.917223 1.017533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404044 0.000000 3 C 2.236912 1.458265 0.000000 4 C 2.690488 2.348735 1.379038 0.000000 5 C 2.252315 2.585041 2.371641 1.467014 0.000000 6 C 1.495298 2.533407 2.733993 2.415878 1.346503 7 H 3.804004 2.838514 2.160025 3.387079 4.521602 8 H 1.077095 2.220406 3.241296 3.761455 3.167331 9 H 2.186355 1.060697 2.262926 3.292596 3.586942 10 C 3.554121 2.586407 1.457156 2.431167 3.724840 11 C 4.088160 3.749611 2.445461 1.532328 2.662392 12 H 3.096785 3.381371 3.295234 2.235826 1.090486 13 H 2.118650 3.355386 3.762636 3.423263 2.158772 14 H 4.340509 4.187987 2.829894 2.224660 3.194667 15 S 4.755041 3.560731 2.628953 3.046835 4.415482 16 O 4.832837 4.102796 2.809861 2.270701 3.608886 17 O 5.989557 4.793490 3.835463 4.336702 5.758903 18 H 4.843020 4.590441 3.423073 2.253509 2.998648 19 H 4.175161 3.474832 2.138303 2.714612 4.056880 6 7 8 9 10 6 C 0.000000 7 H 4.677137 0.000000 8 H 2.120984 4.506064 0.000000 9 H 3.498404 2.915961 2.645377 0.000000 10 C 4.139805 1.109488 4.449248 2.964838 0.000000 11 C 3.618756 3.805447 5.132845 4.626904 2.746775 12 H 2.114911 5.449831 3.892644 4.274747 4.591882 13 H 1.050956 5.647592 2.265340 4.204010 5.171352 14 H 3.841691 3.862674 5.304346 5.089017 2.958565 15 S 5.217673 2.471378 5.715259 3.743810 1.774173 16 O 4.661098 3.648432 5.902002 4.753149 2.574502 17 O 6.506988 2.928065 6.901047 4.851841 2.608489 18 H 4.122992 4.882630 5.877610 5.479784 3.798517 19 H 4.486823 1.758302 5.074907 3.996854 1.121183 11 12 13 14 15 11 C 0.000000 12 H 3.208181 0.000000 13 H 4.567863 2.548350 0.000000 14 H 1.082347 3.888651 4.749547 0.000000 15 S 3.087063 4.969498 6.245355 3.682400 0.000000 16 O 1.382495 4.027325 5.654329 2.141679 2.113890 17 O 4.066994 6.344699 7.548702 4.443249 1.422446 18 H 1.117710 3.185593 4.949512 1.802655 3.802360 19 H 2.438340 4.943081 5.514537 2.299425 2.290448 16 17 18 19 16 O 0.000000 17 O 2.955742 0.000000 18 H 1.793321 4.743163 0.000000 19 H 2.382075 2.766137 3.495470 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 -2.663510 -1.180470 0.145944 2 6 0 -1.391708 -1.516906 -0.344638 3 6 0 -0.529404 -0.525229 0.287458 4 6 0 -0.814326 0.751370 -0.149420 5 6 0 -2.222402 0.924531 -0.522873 6 6 0 -3.153306 0.232257 0.160681 7 1 0 0.914693 -1.781346 1.288686 8 1 0 -3.484323 -1.857025 0.315271 9 1 0 -1.115904 -2.483736 -0.682646 10 6 0 0.806477 -0.787824 0.806850 11 6 0 0.075679 1.837625 0.463743 12 1 0 -2.506028 1.492817 -1.409308 13 1 0 -4.198267 0.277432 0.058088 14 1 0 -0.010052 1.960861 1.535628 15 16 0 1.988337 -0.402907 -0.459142 16 8 0 1.304673 1.566377 -0.108352 17 8 0 3.298115 -0.609788 0.055675 18 1 0 0.038430 2.834454 -0.040460 19 1 0 1.080755 -0.061771 1.615966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2569741 0.7158236 0.5850681 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 341.4701278055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 -0.013557 -0.002317 0.024705 Ang= -3.24 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) = 0.104682586283 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0031 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 -0.003119562 0.003802617 -0.012808402 2 6 -0.031325906 -0.033292451 0.077938620 3 6 0.013272784 0.030245999 -0.064062285 4 6 -0.029107097 -0.006831038 0.056968189 5 6 0.026841011 0.049230207 0.005492374 6 6 0.005219680 -0.048099111 -0.057952486 7 1 -0.000148976 0.001536706 -0.002733619 8 1 -0.000166092 -0.008049246 -0.008577893 9 1 0.003313744 -0.002209127 -0.004255281 10 6 0.007305486 -0.030246191 0.010087732 11 6 -0.015272919 0.021105739 -0.047640768 12 1 0.007916292 0.011666964 0.015676312 13 1 -0.013342020 0.009916785 0.017461332 14 1 0.003347555 -0.009141823 0.001569399 15 16 -0.033253473 0.064364589 0.032223028 16 8 0.058911580 -0.051512226 -0.042480976 17 8 0.023259172 -0.004513395 0.001931354 18 1 -0.019622061 0.008842400 0.012321428 19 1 -0.004029201 -0.006817398 0.008841941 ------------------------------------------------------------------- Cartesian Forces: Max 0.077938620 RMS 0.028843283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054503673 RMS 0.013562238 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.07D-01 DEPred=-1.09D-01 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-01 DXNew= 1.4270D+00 2.3425D+00 Trust test= 9.82D-01 RLast= 7.81D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00521 0.00562 0.00661 0.01125 Eigenvalues --- 0.01260 0.01430 0.01758 0.02007 0.02134 Eigenvalues --- 0.02710 0.04536 0.04762 0.06120 0.06551 Eigenvalues --- 0.07004 0.08084 0.08985 0.09444 0.09898 Eigenvalues --- 0.10443 0.11385 0.11580 0.12261 0.13352 Eigenvalues --- 0.14904 0.15724 0.16152 0.16876 0.19260 Eigenvalues --- 0.19692 0.20836 0.21392 0.21724 0.22492 Eigenvalues --- 0.23979 0.27796 0.31961 0.32554 0.32744 Eigenvalues --- 0.32791 0.32826 0.33609 0.34414 0.34771 Eigenvalues --- 0.34927 0.35986 0.38817 0.50880 0.66550 Eigenvalues --- 1.00859 RFO step: Lambda=-1.09798606D-01 EMin= 3.04888079D-03 Quartic linear search produced a step of 1.19702. Iteration 1 RMS(Cart)= 0.11443262 RMS(Int)= 0.06091782 Iteration 2 RMS(Cart)= 0.04058326 RMS(Int)= 0.03271374 Iteration 3 RMS(Cart)= 0.02352315 RMS(Int)= 0.01465352 Iteration 4 RMS(Cart)= 0.01041105 RMS(Int)= 0.01123411 Iteration 5 RMS(Cart)= 0.00009191 RMS(Int)= 0.01123397 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.01123397 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.01123397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65326 -0.02261 0.09320 -0.13846 -0.05375 2.59951 R2 2.82570 -0.00034 -0.29063 0.07182 -0.21937 2.60633 R3 2.03541 0.00466 0.01424 0.01942 0.03366 2.06907 R4 2.75572 0.00195 0.04122 -0.08811 -0.04366 2.71206 R5 2.00443 0.00484 -0.00066 0.01209 0.01142 2.01585 R6 2.60600 0.02109 0.06902 -0.03564 0.02474 2.63075 R7 2.75363 0.01833 0.02911 0.00618 0.03679 2.79041 R8 2.77225 -0.00947 0.09656 -0.08178 0.01450 2.78676 R9 2.89568 -0.01304 0.02807 -0.03624 -0.01188 2.88380 R10 2.54452 0.02930 0.16906 -0.14088 0.03794 2.58246 R11 2.06072 0.00015 0.00940 -0.01924 -0.00984 2.05088 R12 1.98602 0.01632 -0.00276 0.03117 0.02841 2.01443 R13 2.09663 -0.00156 -0.00080 -0.00715 -0.00795 2.08867 R14 3.35270 0.01099 -0.02801 0.05081 0.03634 3.38904 R15 2.11873 0.00429 0.01634 0.00288 0.01922 2.13795 R16 2.04534 0.00451 -0.01004 0.01820 0.00817 2.05350 R17 2.61254 0.04025 -0.06500 0.19907 0.12434 2.73687 R18 2.11217 0.00755 0.02743 0.00027 0.02770 2.13987 R19 3.99467 -0.05450 -0.39196 -0.35032 -0.74215 3.25252 R20 2.68803 0.02338 0.00287 0.00918 0.01205 2.70008 A1 2.12532 -0.00774 0.00030 -0.01266 -0.03688 2.08844 A2 2.20769 -0.00678 0.01974 -0.04465 -0.01240 2.19529 A3 1.92013 0.01600 -0.01686 0.06467 0.05885 1.97898 A4 1.79387 0.02103 0.13109 0.04275 0.15405 1.94792 A5 2.17158 -0.00612 -0.02937 0.00906 -0.01415 2.15743 A6 2.21960 -0.00801 -0.05144 -0.02835 -0.08144 2.13816 A7 1.94984 0.01264 0.08211 0.05096 0.10192 2.05176 A8 2.18225 -0.00150 0.04114 -0.03055 0.00495 2.18720 A9 2.05913 -0.00457 -0.03399 0.00617 -0.03400 2.02513 A10 1.96950 0.00047 -0.00545 0.05493 0.02595 1.99544 A11 1.99266 -0.00386 0.02285 -0.00278 0.02236 2.01502 A12 2.18423 0.00900 0.05242 -0.02017 0.02951 2.21374 A13 2.06423 -0.00291 -0.00605 -0.01107 -0.03301 2.03122 A14 2.11541 -0.00455 -0.00968 0.00391 -0.00360 2.11181 A15 2.09529 0.00603 0.01030 0.00353 0.02355 2.11884 A16 1.82790 0.02445 0.16618 0.08117 0.22986 2.05775 A17 1.94479 0.00366 -0.00204 0.06782 0.06500 2.00979 A18 2.23413 -0.01115 -0.04792 -0.05731 -0.13188 2.10225 A19 1.98842 -0.00194 0.00657 0.00028 0.00789 1.99632 A20 1.89364 -0.00053 -0.04411 -0.00783 -0.05494 1.83869 A21 1.94422 -0.00135 0.00944 -0.01283 -0.00339 1.94083 A22 2.02550 0.00722 0.06252 0.01646 0.07563 2.10113 A23 1.81586 -0.00173 -0.00762 -0.01006 -0.01794 1.79792 A24 1.78390 -0.00200 -0.02821 0.01407 -0.00903 1.77487 A25 2.01639 -0.00707 -0.00331 -0.03630 -0.03928 1.97710 A26 1.78407 0.01492 0.05708 0.05030 0.10143 1.88550 A27 2.01790 -0.00838 0.00210 -0.02293 -0.03173 1.98617 A28 2.09736 -0.00993 -0.12959 -0.03388 -0.16867 1.92869 A29 1.92043 0.00131 -0.00167 0.00218 0.00516 1.92559 A30 1.58873 0.01269 0.08992 0.05938 0.15776 1.74650 A31 1.43867 0.01441 0.10022 0.07437 0.19193 1.63060 A32 1.90030 -0.00055 0.05701 0.00494 0.06285 1.96315 A33 1.95328 -0.00712 -0.02382 -0.02300 -0.06729 1.88599 A34 2.13999 -0.00726 0.02240 -0.02792 -0.01899 2.12100 D1 0.81350 -0.01993 -0.11838 -0.08635 -0.21048 0.60302 D2 -2.76383 -0.00662 -0.03309 -0.04445 -0.06787 -2.83170 D3 -2.61567 -0.01057 -0.10665 -0.04160 -0.15379 -2.76945 D4 0.09019 0.00274 -0.02137 0.00030 -0.01117 0.07902 D5 0.13880 -0.00147 -0.01096 -0.00709 -0.03138 0.10742 D6 2.61576 0.00986 0.06391 0.05335 0.14284 2.75860 D7 -2.75767 -0.00667 -0.02626 -0.03078 -0.07284 -2.83051 D8 -0.28071 0.00466 0.04861 0.02966 0.10138 -0.17933 D9 -1.13782 0.01773 0.17851 0.10403 0.30429 -0.83353 D10 2.46390 0.00302 0.01666 0.03711 0.06184 2.52574 D11 2.45599 0.00293 0.07754 0.04685 0.14144 2.59742 D12 -0.22548 -0.01177 -0.08431 -0.02008 -0.10101 -0.32649 D13 0.52396 -0.01474 -0.15201 -0.02664 -0.17743 0.34653 D14 -3.12553 -0.00242 -0.02874 0.02063 -0.00601 -3.13154 D15 -3.04198 -0.00072 0.02364 0.02321 0.04953 -2.99245 D16 -0.40828 0.01161 0.14691 0.07049 0.22095 -0.18734 D17 -0.64988 0.01727 0.17467 0.09137 0.25442 -0.39546 D18 1.63525 0.02510 0.22754 0.10730 0.31589 1.95114 D19 -2.69748 0.02173 0.17349 0.11310 0.27454 -2.42294 D20 2.97776 -0.00235 -0.03514 0.01103 -0.01691 2.96085 D21 -1.02028 0.00548 0.01774 0.02697 0.04456 -0.97573 D22 0.93017 0.00211 -0.03632 0.03276 0.00321 0.93338 D23 0.58246 -0.02618 -0.12388 -0.10058 -0.20424 0.37822 D24 -2.42148 -0.01477 -0.07048 -0.07073 -0.12450 -2.54598 D25 -1.98557 -0.03527 -0.24797 -0.16382 -0.39611 -2.38168 D26 1.29369 -0.02386 -0.19456 -0.13397 -0.31638 0.97731 D27 -1.10677 -0.00270 0.02518 -0.02675 -0.00460 -1.11137 D28 1.20269 -0.00844 -0.10143 -0.05568 -0.17152 1.03117 D29 2.89800 0.01136 0.02899 0.03150 0.05565 2.95364 D30 1.45470 0.00778 0.14122 0.05339 0.19017 1.64486 D31 -2.51903 0.00205 0.01461 0.02446 0.02325 -2.49578 D32 -0.82372 0.02185 0.14502 0.11164 0.25041 -0.57331 D33 -0.87825 0.02348 0.12830 0.12455 0.25881 -0.61945 D34 3.07970 -0.00270 -0.02639 -0.03349 -0.04024 3.03946 D35 2.12732 0.01134 0.07444 0.09510 0.17649 2.30381 D36 -0.19791 -0.01483 -0.08024 -0.06294 -0.12255 -0.32047 D37 1.17385 0.00117 0.00587 -0.00516 -0.00062 1.17323 D38 3.10486 -0.00181 0.00405 -0.00608 0.00837 3.11323 D39 -2.84455 0.00405 0.02813 0.00193 0.02246 -2.82209 D40 -0.91354 0.00108 0.02630 0.00101 0.03145 -0.88209 D41 -0.88168 0.00390 0.02977 0.00578 0.02876 -0.85292 D42 1.04933 0.00092 0.02794 0.00486 0.03775 1.08708 D43 -0.65470 0.00011 0.03084 0.01857 0.05635 -0.59835 D44 1.60536 -0.00332 -0.02122 -0.01054 -0.03188 1.57348 D45 -2.68816 0.00365 0.00630 0.02087 0.00830 -2.67986 D46 -0.38491 -0.00408 -0.01343 0.00081 -0.01037 -0.39528 D47 -2.25870 -0.00907 -0.11531 -0.03309 -0.14349 -2.40219 Item Value Threshold Converged? Maximum Force 0.054504 0.000450 NO RMS Force 0.013562 0.000300 NO Maximum Displacement 0.557048 0.001800 NO RMS Displacement 0.153783 0.001200 NO Predicted change in Energy=-1.322495D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.013536 -1.009521 -0.194065 2 6 0 -1.812114 -1.314022 -0.790840 3 6 0 -0.716035 -0.657012 -0.137666 4 6 0 -0.848757 0.702067 0.133110 5 6 0 -2.241200 1.187651 0.137045 6 6 0 -3.211736 0.246996 0.338949 7 1 0 0.676760 -2.327906 -0.004590 8 1 0 -3.932136 -1.600981 -0.265952 9 1 0 -1.673794 -2.139311 -1.452432 10 6 0 0.635570 -1.224316 0.040498 11 6 0 0.349803 1.354866 0.815827 12 1 0 -2.485544 2.187180 -0.208019 13 1 0 -4.231642 0.537628 0.446928 14 1 0 0.548992 0.956498 1.807024 15 16 0 1.707493 -0.233219 -1.001134 16 8 0 1.503730 1.181335 -0.042012 17 8 0 3.076258 -0.633828 -0.914364 18 1 0 0.296546 2.485477 0.849651 19 1 0 1.042497 -0.996093 1.071170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375600 0.000000 3 C 2.325071 1.435161 0.000000 4 C 2.779001 2.417924 1.392131 0.000000 5 C 2.352382 2.702490 2.409227 1.474687 0.000000 6 C 1.379210 2.381625 2.696834 2.415187 1.366579 7 H 3.923305 2.800115 2.179329 3.395129 4.570961 8 H 1.094905 2.202804 3.354226 3.869173 3.286052 9 H 2.157504 1.066743 2.200710 3.356793 3.730558 10 C 3.662940 2.586566 1.476622 2.433671 3.755357 11 C 4.233469 3.791863 2.468362 1.526039 2.683654 12 H 3.240042 3.612701 3.350454 2.236292 1.085280 13 H 2.070827 3.288585 3.758777 3.401387 2.116700 14 H 4.534446 4.180787 2.825868 2.195547 3.259975 15 S 4.852022 3.687817 2.607425 2.948845 4.348160 16 O 5.022814 4.216915 2.883752 2.407190 3.749213 17 O 6.143742 4.937013 3.871083 4.276396 5.718269 18 H 4.925545 4.644765 3.446063 2.237342 2.938079 19 H 4.248813 3.423005 2.160717 2.709345 4.052653 6 7 8 9 10 6 C 0.000000 7 H 4.676381 0.000000 8 H 2.073619 4.673184 0.000000 9 H 3.356899 2.767114 2.607229 0.000000 10 C 4.129842 1.105278 4.593443 2.898140 0.000000 11 C 3.760233 3.787188 5.314346 4.631330 2.708317 12 H 2.142626 5.516118 4.055385 4.574498 4.630488 13 H 1.065990 5.701541 2.274104 4.161269 5.192243 14 H 4.098990 3.753076 5.560435 5.014865 2.807858 15 S 5.121059 2.538351 5.849502 3.907680 1.793402 16 O 4.822214 3.605558 6.110652 4.807560 2.558841 17 O 6.471902 3.074928 7.104463 5.011885 2.686521 18 H 4.192810 4.903360 5.985436 5.529059 3.812116 19 H 4.492207 1.750642 5.186594 3.879917 1.131354 11 12 13 14 15 11 C 0.000000 12 H 3.127331 0.000000 13 H 4.668362 2.489747 0.000000 14 H 1.086667 3.844917 4.987964 0.000000 15 S 2.768877 4.906009 6.161527 3.262408 0.000000 16 O 1.448292 4.117474 5.792057 2.093087 1.721161 17 O 3.792364 6.276197 7.525346 4.040070 1.428823 18 H 1.132369 2.991266 4.945785 1.821556 3.578754 19 H 2.464150 4.921040 5.527977 2.144211 2.306218 16 17 18 19 16 O 0.000000 17 O 2.555124 0.000000 18 H 1.988251 4.535263 0.000000 19 H 2.488595 2.865269 3.567470 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 -2.860983 -1.038682 0.040248 2 6 0 -1.590327 -1.474215 -0.256438 3 6 0 -0.592708 -0.564776 0.230761 4 6 0 -0.769591 0.789647 -0.038090 5 6 0 -2.154558 1.165961 -0.377145 6 6 0 -3.135847 0.312858 0.043364 7 1 0 0.783951 -1.992073 1.134702 8 1 0 -3.758104 -1.664750 0.085300 9 1 0 -1.361534 -2.475485 -0.544622 10 6 0 0.728893 -0.952593 0.763098 11 6 0 0.325871 1.711598 0.489892 12 1 0 -2.359940 1.954847 -1.093600 13 1 0 -4.163341 0.566539 -0.084054 14 1 0 0.398543 1.715211 1.574120 15 16 0 1.918671 -0.354430 -0.438118 16 8 0 1.582115 1.299583 -0.101416 17 8 0 3.267810 -0.619900 -0.049681 18 1 0 0.260095 2.771397 0.096497 19 1 0 0.997701 -0.341057 1.676185 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4479343 0.7040142 0.5812876 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2917327144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 -0.028827 -0.002221 0.029582 Ang= -4.74 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) = -0.446672437556E-02 A.U. after 18 cycles NFock= 17 Conv=0.77D-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 -0.011096514 -0.037202616 -0.022632049 2 6 0.008281456 -0.024050168 0.038125286 3 6 0.011738010 0.014512382 -0.029589544 4 6 -0.030501641 0.003192507 0.035161544 5 6 0.051764981 0.010133951 -0.000256969 6 6 -0.015220519 0.037901680 -0.015118180 7 1 0.002360667 0.004259311 -0.007136977 8 1 0.005568752 -0.008837293 -0.005074848 9 1 0.002478659 -0.006285953 -0.003920960 10 6 -0.002262771 -0.016080949 0.017435515 11 6 -0.009068974 0.017366759 -0.039716866 12 1 0.004426265 0.005920451 0.016896044 13 1 -0.014134311 0.007604501 0.013824142 14 1 0.000993713 -0.003844428 0.004538959 15 16 -0.017368002 0.017453965 -0.018916261 16 8 -0.000553534 0.007749858 0.007293548 17 8 0.022596788 -0.009158564 0.006255838 18 1 -0.002422655 -0.011257270 0.001231505 19 1 -0.007580370 -0.009378123 0.001600273 ------------------------------------------------------------------- Cartesian Forces: Max 0.051764981 RMS 0.017680390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060259575 RMS 0.010447336 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.09D-01 DEPred=-1.32D-01 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.42D+00 DXNew= 2.4000D+00 4.2692D+00 Trust test= 8.25D-01 RLast= 1.42D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00387 0.00426 0.00474 0.00789 Eigenvalues --- 0.01069 0.01221 0.01476 0.01617 0.01752 Eigenvalues --- 0.02491 0.04215 0.04961 0.05853 0.06709 Eigenvalues --- 0.07244 0.08263 0.08848 0.10258 0.10697 Eigenvalues --- 0.11551 0.12691 0.13152 0.13788 0.14986 Eigenvalues --- 0.15456 0.16027 0.16330 0.17279 0.20443 Eigenvalues --- 0.20858 0.21733 0.22236 0.22243 0.22888 Eigenvalues --- 0.24381 0.28644 0.32550 0.32732 0.32768 Eigenvalues --- 0.32804 0.32932 0.33908 0.34605 0.34766 Eigenvalues --- 0.34906 0.36552 0.38968 0.49559 0.63443 Eigenvalues --- 0.99924 RFO step: Lambda=-5.90013858D-02 EMin= 2.80079623D-03 Quartic linear search produced a step of 0.17975. Iteration 1 RMS(Cart)= 0.09852107 RMS(Int)= 0.01151773 Iteration 2 RMS(Cart)= 0.01235804 RMS(Int)= 0.00419609 Iteration 3 RMS(Cart)= 0.00010633 RMS(Int)= 0.00419565 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00419565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59951 0.00895 -0.00966 0.06987 0.05899 2.65849 R2 2.60633 0.06026 -0.03943 0.33749 0.29943 2.90576 R3 2.06907 0.00043 0.00605 0.00249 0.00854 2.07761 R4 2.71206 -0.00083 -0.00785 -0.02131 -0.02950 2.68256 R5 2.01585 0.00762 0.00205 0.01305 0.01511 2.03096 R6 2.63075 0.01416 0.00445 0.03089 0.03150 2.66225 R7 2.79041 0.00117 0.00661 -0.00547 0.00073 2.79114 R8 2.78676 -0.03075 0.00261 -0.04505 -0.04303 2.74373 R9 2.88380 -0.01893 -0.00214 -0.03493 -0.03782 2.84598 R10 2.58246 0.02160 0.00682 0.00135 0.01097 2.59343 R11 2.05088 -0.00092 -0.00177 -0.00617 -0.00794 2.04294 R12 2.01443 0.01700 0.00511 0.02948 0.03459 2.04902 R13 2.08867 -0.00387 -0.00143 -0.01073 -0.01216 2.07652 R14 3.38904 0.01508 0.00653 0.04680 0.05864 3.44768 R15 2.13795 -0.00316 0.00345 -0.00681 -0.00336 2.13459 R16 2.05350 0.00573 0.00147 0.01040 0.01187 2.06537 R17 2.73687 -0.00294 0.02235 -0.09299 -0.07428 2.66260 R18 2.13987 -0.01109 0.00498 -0.03004 -0.02506 2.11481 R19 3.25252 0.00499 -0.13340 0.04041 -0.09318 3.15934 R20 2.70008 0.02459 0.00217 0.02130 0.02347 2.72355 A1 2.08844 -0.00872 -0.00663 -0.03367 -0.04866 2.03978 A2 2.19529 -0.00750 -0.00223 -0.02216 -0.02125 2.17404 A3 1.97898 0.01755 0.01058 0.06708 0.08057 2.05955 A4 1.94792 0.00516 0.02769 0.04312 0.06169 2.00961 A5 2.15743 0.00014 -0.00254 0.00363 0.00249 2.15992 A6 2.13816 -0.00221 -0.01464 -0.02322 -0.03879 2.09937 A7 2.05176 0.00742 0.01832 0.05929 0.06759 2.11936 A8 2.18720 -0.00756 0.00089 -0.05259 -0.05074 2.13646 A9 2.02513 0.00114 -0.00611 0.00621 -0.00163 2.02350 A10 1.99544 0.01329 0.00466 0.07570 0.07154 2.06699 A11 2.01502 0.00105 0.00402 0.02122 0.02538 2.04040 A12 2.21374 -0.01236 0.00530 -0.06933 -0.06471 2.14903 A13 2.03122 0.00380 -0.00593 0.02222 0.00948 2.04070 A14 2.11181 -0.00552 -0.00065 -0.01363 -0.01170 2.10011 A15 2.11884 0.00132 0.00423 -0.00565 0.00235 2.12119 A16 2.05775 -0.00273 0.04132 0.00336 0.03316 2.09091 A17 2.00979 0.01144 0.01168 0.07229 0.07967 2.08945 A18 2.10225 -0.00196 -0.02371 -0.01007 -0.04282 2.05944 A19 1.99632 0.00467 0.00142 0.01719 0.01997 2.01629 A20 1.83869 -0.00401 -0.00988 -0.02007 -0.03364 1.80505 A21 1.94083 -0.00386 -0.00061 -0.01502 -0.01424 1.92659 A22 2.10113 -0.00096 0.01359 -0.01195 0.00090 2.10204 A23 1.79792 -0.00173 -0.00323 -0.00488 -0.00877 1.78915 A24 1.77487 0.00571 -0.00162 0.03670 0.03808 1.81295 A25 1.97710 -0.00396 -0.00706 -0.00379 -0.00987 1.96724 A26 1.88550 0.00779 0.01823 0.03965 0.05802 1.94351 A27 1.98617 -0.00186 -0.00570 -0.00105 -0.00991 1.97626 A28 1.92869 -0.00121 -0.03032 -0.03278 -0.06663 1.86205 A29 1.92559 0.00128 0.00093 0.00774 0.00926 1.93485 A30 1.74650 -0.00148 0.02836 -0.01135 0.02024 1.76674 A31 1.63060 0.00165 0.03450 0.02114 0.06127 1.69187 A32 1.96315 -0.00851 0.01130 -0.02495 -0.01329 1.94986 A33 1.88599 0.00125 -0.01210 -0.00111 -0.01689 1.86910 A34 2.12100 -0.00210 -0.00341 -0.00640 -0.01622 2.10479 D1 0.60302 -0.01669 -0.03783 -0.13130 -0.16755 0.43547 D2 -2.83170 -0.00590 -0.01220 -0.05011 -0.05535 -2.88704 D3 -2.76945 -0.00705 -0.02764 -0.06036 -0.09017 -2.85962 D4 0.07902 0.00375 -0.00201 0.02083 0.02203 0.10105 D5 0.10742 -0.00278 -0.00564 -0.02311 -0.03408 0.07334 D6 2.75860 0.01025 0.02568 0.10536 0.13806 2.89666 D7 -2.83051 -0.00857 -0.01309 -0.07615 -0.09465 -2.92516 D8 -0.17933 0.00446 0.01822 0.05233 0.07749 -0.10184 D9 -0.83353 0.01366 0.05470 0.16124 0.22262 -0.61091 D10 2.52574 0.00777 0.01112 0.08668 0.10324 2.62898 D11 2.59742 0.00257 0.02542 0.07604 0.10738 2.70481 D12 -0.32649 -0.00333 -0.01816 0.00147 -0.01200 -0.33849 D13 0.34653 -0.00224 -0.03189 -0.05886 -0.09804 0.24849 D14 -3.13154 0.00055 -0.00108 0.00179 -0.00019 -3.13173 D15 -2.99245 0.00190 0.00890 0.00050 0.00708 -2.98537 D16 -0.18734 0.00469 0.03972 0.06115 0.10493 -0.08240 D17 -0.39546 0.00971 0.04573 0.10296 0.14454 -0.25093 D18 1.95114 0.00864 0.05678 0.08262 0.13175 2.08289 D19 -2.42294 0.01155 0.04935 0.10838 0.15281 -2.27013 D20 2.96085 0.00317 -0.00304 0.02335 0.02307 2.98393 D21 -0.97573 0.00211 0.00801 0.00301 0.01029 -0.96544 D22 0.93338 0.00501 0.00058 0.02877 0.03135 0.96472 D23 0.37822 -0.00921 -0.03671 -0.05808 -0.09217 0.28605 D24 -2.54598 -0.00740 -0.02238 -0.07238 -0.09323 -2.63921 D25 -2.38168 -0.01633 -0.07120 -0.15258 -0.21943 -2.60111 D26 0.97731 -0.01452 -0.05687 -0.16689 -0.22049 0.75682 D27 -1.11137 -0.00381 -0.00083 -0.02399 -0.02426 -1.13563 D28 1.03117 -0.00237 -0.03083 -0.03971 -0.07480 0.95637 D29 2.95364 -0.00051 0.01000 -0.03056 -0.02006 2.93358 D30 1.64486 0.00562 0.03418 0.08130 0.11026 1.75513 D31 -2.49578 0.00706 0.00418 0.06559 0.05972 -2.43606 D32 -0.57331 0.00892 0.04501 0.07473 0.11446 -0.45885 D33 -0.61945 0.01664 0.04652 0.13961 0.18306 -0.43639 D34 3.03946 -0.00095 -0.00723 -0.01998 -0.02138 3.01808 D35 2.30381 0.01391 0.03172 0.15293 0.18226 2.48607 D36 -0.32047 -0.00368 -0.02203 -0.00666 -0.02218 -0.34265 D37 1.17323 -0.00375 -0.00011 -0.02940 -0.02927 1.14395 D38 3.11323 -0.00350 0.00150 -0.02635 -0.02253 3.09069 D39 -2.82209 -0.00187 0.00404 -0.03531 -0.03344 -2.85553 D40 -0.88209 -0.00163 0.00565 -0.03227 -0.02670 -0.90879 D41 -0.85292 -0.00036 0.00517 -0.02050 -0.01600 -0.86892 D42 1.08708 -0.00012 0.00679 -0.01746 -0.00926 1.07782 D43 -0.59835 0.00231 0.01013 0.01620 0.02697 -0.57137 D44 1.57348 0.00184 -0.00573 0.01695 0.00836 1.58184 D45 -2.67986 0.00209 0.00149 0.00745 0.00321 -2.67665 D46 -0.39528 -0.00371 -0.00186 0.00324 0.00311 -0.39217 D47 -2.40219 0.00452 -0.02579 0.02208 -0.00241 -2.40459 Item Value Threshold Converged? Maximum Force 0.060260 0.000450 NO RMS Force 0.010447 0.000300 NO Maximum Displacement 0.395539 0.001800 NO RMS Displacement 0.105965 0.001200 NO Predicted change in Energy=-4.896973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072695 -1.082611 -0.260741 2 6 0 -1.789648 -1.437065 -0.716021 3 6 0 -0.721659 -0.693689 -0.148646 4 6 0 -0.865691 0.670197 0.173523 5 6 0 -2.203225 1.233708 0.212600 6 6 0 -3.249272 0.347574 0.275730 7 1 0 0.705218 -2.350954 -0.076439 8 1 0 -3.972901 -1.700545 -0.389266 9 1 0 -1.587079 -2.307919 -1.312375 10 6 0 0.631475 -1.259397 0.026153 11 6 0 0.336759 1.362950 0.758604 12 1 0 -2.361275 2.280308 -0.007354 13 1 0 -4.246458 0.746938 0.423455 14 1 0 0.616907 0.966967 1.738017 15 16 0 1.682673 -0.162962 -0.984477 16 8 0 1.465412 1.221563 -0.072898 17 8 0 3.075430 -0.520440 -0.886436 18 1 0 0.230677 2.476442 0.794472 19 1 0 0.996504 -1.087578 1.081224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406814 0.000000 3 C 2.385623 1.419550 0.000000 4 C 2.851630 2.466889 1.408802 0.000000 5 C 2.519001 2.857693 2.457722 1.451919 0.000000 6 C 1.537664 2.509782 2.766433 2.407486 1.372382 7 H 3.989397 2.732877 2.188086 3.414321 4.625190 8 H 1.099423 2.223237 3.412071 3.948658 3.479056 9 H 2.194167 1.074737 2.170012 3.405505 3.904908 10 C 3.719468 2.538548 1.477008 2.446744 3.779664 11 C 4.317895 3.812638 2.484575 1.506025 2.601220 12 H 3.446673 3.827248 3.398965 2.204982 1.081079 13 H 2.278836 3.479107 3.850573 3.390861 2.110972 14 H 4.670008 4.194423 2.847637 2.175732 3.217327 15 S 4.897252 3.708426 2.600211 2.920493 4.299289 16 O 5.093027 4.251744 2.908128 2.408064 3.679750 17 O 6.205399 4.953608 3.871981 4.251302 5.670019 18 H 4.969165 4.656054 3.441823 2.202298 2.794073 19 H 4.284773 3.333898 2.149375 2.716885 4.047362 6 7 8 9 10 6 C 0.000000 7 H 4.800424 0.000000 8 H 2.271706 4.733465 0.000000 9 H 3.512350 2.604614 2.629293 0.000000 10 C 4.207712 1.098845 4.644078 2.795180 0.000000 11 C 3.758161 3.824413 5.410709 4.633075 2.738621 12 H 2.145725 5.554884 4.311657 4.832627 4.635428 13 H 1.084294 5.862245 2.593361 4.406535 5.289372 14 H 4.179626 3.782677 5.719029 4.988719 2.808449 15 S 5.115941 2.562667 5.891006 3.924237 1.824435 16 O 4.807665 3.652504 6.181751 4.828172 2.619241 17 O 6.488909 3.102383 7.163714 5.011536 2.711419 18 H 4.112325 4.928227 6.043055 5.534721 3.835028 19 H 4.553580 1.738146 5.218529 3.727391 1.129577 11 12 13 14 15 11 C 0.000000 12 H 2.950869 0.000000 13 H 4.636559 2.467941 0.000000 14 H 1.092947 3.693339 5.042699 0.000000 15 S 2.679221 4.824713 6.161557 3.134417 0.000000 16 O 1.408987 3.970991 5.753008 2.015984 1.671852 17 O 3.708589 6.178571 7.545337 3.891589 1.441241 18 H 1.119109 2.720222 4.813894 1.821528 3.498486 19 H 2.558208 4.878764 5.593456 2.190120 2.364924 16 17 18 19 16 O 0.000000 17 O 2.507704 0.000000 18 H 1.962555 4.460871 0.000000 19 H 2.623739 2.918093 3.656631 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 -2.920831 -1.090617 -0.036886 2 6 0 -1.595425 -1.538293 -0.185253 3 6 0 -0.597530 -0.613186 0.219105 4 6 0 -0.764332 0.773758 0.036654 5 6 0 -2.089577 1.274726 -0.280875 6 6 0 -3.145780 0.430475 -0.046124 7 1 0 0.789566 -2.101555 1.024364 8 1 0 -3.805330 -1.743362 -0.054674 9 1 0 -1.330616 -2.553204 -0.419540 10 6 0 0.716576 -1.043021 0.738641 11 6 0 0.364170 1.661522 0.491044 12 1 0 -2.206645 2.178706 -0.862121 13 1 0 -4.148794 0.824775 -0.165224 14 1 0 0.515668 1.631087 1.573012 15 16 0 1.898180 -0.323058 -0.450488 16 8 0 1.585689 1.281364 -0.099394 17 8 0 3.263609 -0.582026 -0.068763 18 1 0 0.267650 2.716975 0.131729 19 1 0 0.949610 -0.511386 1.707663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3756758 0.7073091 0.5767624 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 341.0910662532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014173 -0.000040 0.004480 Ang= -1.70 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) = -0.276841904345E-01 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 0.9992 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 0.016892837 0.058143995 0.005500924 2 6 -0.041593600 0.004020588 0.036868706 3 6 0.007711472 0.027185439 -0.007575665 4 6 -0.020828151 -0.016180071 0.015658449 5 6 0.024134671 -0.022473768 -0.010779696 6 6 0.002622303 -0.052534980 -0.043049429 7 1 0.002788046 0.003297719 -0.008282152 8 1 0.010606063 0.007498380 0.001114410 9 1 -0.001843096 -0.004658017 -0.000288613 10 6 0.003469826 -0.001439819 0.016073892 11 6 -0.015125726 0.013659229 -0.009078658 12 1 0.001930330 0.005091963 0.015117906 13 1 -0.002019726 -0.009141774 0.003072696 14 1 -0.002697219 -0.001437858 0.009253708 15 16 -0.004764400 -0.007783595 -0.025829765 16 8 0.012674209 0.014166006 -0.004092823 17 8 0.013170702 -0.007124015 0.005361331 18 1 -0.002450840 -0.003226447 0.002856528 19 1 -0.004677701 -0.007062974 -0.001901750 ------------------------------------------------------------------- Cartesian Forces: Max 0.058143995 RMS 0.017475152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073403346 RMS 0.010588349 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.32D-02 DEPred=-4.90D-02 R= 4.74D-01 Trust test= 4.74D-01 RLast= 7.93D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00307 0.00340 0.00458 0.00473 Eigenvalues --- 0.01030 0.01144 0.01433 0.01500 0.01633 Eigenvalues --- 0.02057 0.04243 0.05389 0.05887 0.07105 Eigenvalues --- 0.07635 0.08268 0.08592 0.10174 0.10994 Eigenvalues --- 0.11875 0.13213 0.14599 0.15051 0.15481 Eigenvalues --- 0.15608 0.16440 0.17261 0.19174 0.21304 Eigenvalues --- 0.21853 0.22150 0.22555 0.22990 0.24342 Eigenvalues --- 0.26388 0.30868 0.32104 0.32595 0.32763 Eigenvalues --- 0.32798 0.32894 0.33943 0.34586 0.34758 Eigenvalues --- 0.36256 0.36540 0.45156 0.48232 0.65317 Eigenvalues --- 0.97971 RFO step: Lambda=-3.73238784D-02 EMin= 2.60052252D-03 Quartic linear search produced a step of -0.18411. Iteration 1 RMS(Cart)= 0.07003172 RMS(Int)= 0.00352678 Iteration 2 RMS(Cart)= 0.00496773 RMS(Int)= 0.00103288 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00103284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65849 -0.03809 -0.01086 -0.00738 -0.01867 2.63983 R2 2.90576 -0.07340 -0.05513 -0.16482 -0.21990 2.68586 R3 2.07761 -0.01303 -0.00157 -0.00892 -0.01049 2.06712 R4 2.68256 0.00326 0.00543 -0.01538 -0.01043 2.67213 R5 2.03096 0.00359 -0.00278 0.02158 0.01880 2.04976 R6 2.66225 -0.02094 -0.00580 -0.02593 -0.03195 2.63030 R7 2.79114 0.00510 -0.00013 -0.00147 -0.00163 2.78951 R8 2.74373 -0.02402 0.00792 -0.07717 -0.06879 2.67494 R9 2.84598 -0.00317 0.00696 -0.02451 -0.01772 2.82825 R10 2.59343 -0.00012 -0.00202 0.00163 0.00007 2.59349 R11 2.04294 0.00157 0.00146 -0.00587 -0.00441 2.03853 R12 2.04902 -0.00109 -0.00637 0.01892 0.01255 2.06157 R13 2.07652 -0.00232 0.00224 -0.01238 -0.01014 2.06637 R14 3.44768 0.00793 -0.01080 0.05563 0.04461 3.49229 R15 2.13459 -0.00436 0.00062 -0.01457 -0.01395 2.12064 R16 2.06537 0.00812 -0.00218 0.02555 0.02336 2.08873 R17 2.66260 0.02356 0.01368 0.03659 0.05056 2.71316 R18 2.11481 -0.00289 0.00461 -0.02785 -0.02324 2.09157 R19 3.15934 0.02016 0.01716 0.17456 0.19202 3.35136 R20 2.72355 0.01486 -0.00432 0.01402 0.00970 2.73325 A1 2.03978 0.00900 0.00896 0.02816 0.03596 2.07575 A2 2.17404 -0.00433 0.00391 -0.03545 -0.03156 2.14248 A3 2.05955 -0.00434 -0.01483 0.01593 0.00143 2.06098 A4 2.00961 0.00693 -0.01136 0.04481 0.03134 2.04095 A5 2.15992 -0.00518 -0.00046 -0.00785 -0.00826 2.15166 A6 2.09937 -0.00084 0.00714 -0.02070 -0.01312 2.08625 A7 2.11936 -0.00984 -0.01244 -0.00723 -0.02244 2.09691 A8 2.13646 0.00416 0.00934 -0.02503 -0.01395 2.12251 A9 2.02350 0.00598 0.00030 0.03849 0.03955 2.06305 A10 2.06699 -0.00542 -0.01317 0.02766 0.01306 2.08004 A11 2.04040 0.00547 -0.00467 0.04516 0.04043 2.08083 A12 2.14903 0.00048 0.01191 -0.05242 -0.04002 2.10900 A13 2.04070 0.00492 -0.00175 0.02426 0.02162 2.06232 A14 2.10011 -0.00348 0.00215 -0.00662 -0.00469 2.09542 A15 2.12119 -0.00108 -0.00043 -0.00932 -0.00938 2.11181 A16 2.09091 0.00098 -0.00611 0.02311 0.01598 2.10689 A17 2.08945 -0.00744 -0.01467 0.02155 0.00532 2.09478 A18 2.05944 0.00820 0.00788 0.00056 0.00710 2.06654 A19 2.01629 0.00407 -0.00368 0.02089 0.01695 2.03324 A20 1.80505 0.00043 0.00619 -0.00637 -0.00037 1.80468 A21 1.92659 -0.00304 0.00262 -0.01710 -0.01475 1.91184 A22 2.10204 -0.00726 -0.00017 -0.04195 -0.04162 2.06042 A23 1.78915 -0.00023 0.00162 -0.00290 -0.00079 1.78835 A24 1.81295 0.00625 -0.00701 0.05143 0.04438 1.85733 A25 1.96724 -0.00475 0.00182 -0.01515 -0.01337 1.95386 A26 1.94351 -0.00073 -0.01068 0.01948 0.00808 1.95159 A27 1.97626 0.00055 0.00182 0.00194 0.00409 1.98035 A28 1.86205 0.00398 0.01227 -0.01181 0.00083 1.86288 A29 1.93485 -0.00105 -0.00170 -0.00112 -0.00290 1.93195 A30 1.76674 0.00308 -0.00373 0.00890 0.00525 1.77199 A31 1.69187 -0.00337 -0.01128 0.00995 -0.00176 1.69011 A32 1.94986 -0.00671 0.00245 -0.03767 -0.03519 1.91467 A33 1.86910 0.00484 0.00311 0.01024 0.01334 1.88243 A34 2.10479 -0.00450 0.00299 -0.02270 -0.01959 2.08520 D1 0.43547 -0.00511 0.03085 -0.14113 -0.11328 0.32219 D2 -2.88704 0.00056 0.01019 -0.04081 -0.03274 -2.91978 D3 -2.85962 -0.00284 0.01660 -0.07205 -0.05744 -2.91706 D4 0.10105 0.00283 -0.00406 0.02826 0.02310 0.12415 D5 0.07334 -0.00171 0.00627 -0.02726 -0.02139 0.05195 D6 2.89666 0.00596 -0.02542 0.13394 0.10886 3.00552 D7 -2.92516 -0.00373 0.01743 -0.08684 -0.07141 -2.99656 D8 -0.10184 0.00394 -0.01427 0.07435 0.05885 -0.04299 D9 -0.61091 0.01039 -0.04099 0.22305 0.18048 -0.43043 D10 2.62898 0.00644 -0.01901 0.14198 0.12368 2.75266 D11 2.70481 0.00547 -0.01977 0.12537 0.10280 2.80760 D12 -0.33849 0.00151 0.00221 0.04430 0.04599 -0.29250 D13 0.24849 -0.00667 0.01805 -0.10643 -0.08745 0.16105 D14 -3.13173 -0.00423 0.00004 -0.02466 -0.02189 3.12956 D15 -2.98537 -0.00298 -0.00130 -0.03357 -0.03527 -3.02064 D16 -0.08240 -0.00055 -0.01932 0.04820 0.03028 -0.05212 D17 -0.25093 0.00552 -0.02661 0.11087 0.08458 -0.16634 D18 2.08289 -0.00076 -0.02426 0.06464 0.04100 2.12389 D19 -2.27013 0.00536 -0.02813 0.11329 0.08536 -2.18477 D20 2.98393 0.00261 -0.00425 0.03615 0.03204 3.01597 D21 -0.96544 -0.00368 -0.00189 -0.01009 -0.01155 -0.97699 D22 0.96472 0.00244 -0.00577 0.03857 0.03281 0.99754 D23 0.28605 -0.00714 0.01697 -0.08620 -0.06719 0.21885 D24 -2.63921 -0.00887 0.01717 -0.12705 -0.10865 -2.74787 D25 -2.60111 -0.01038 0.04040 -0.18848 -0.14568 -2.74679 D26 0.75682 -0.01211 0.04060 -0.22933 -0.18715 0.56967 D27 -1.13563 -0.00317 0.00447 -0.04632 -0.04205 -1.17767 D28 0.95637 -0.00186 0.01377 -0.05820 -0.04457 0.91180 D29 2.93358 0.00185 0.00369 -0.03353 -0.03023 2.90335 D30 1.75513 -0.00144 -0.02030 0.05242 0.03277 1.78790 D31 -2.43606 -0.00013 -0.01100 0.04054 0.03025 -2.40581 D32 -0.45885 0.00358 -0.02107 0.06521 0.04459 -0.41426 D33 -0.43639 0.00469 -0.03370 0.14135 0.11011 -0.32628 D34 3.01808 -0.00006 0.00394 -0.02080 -0.01772 3.00035 D35 2.48607 0.00614 -0.03356 0.18316 0.15265 2.63873 D36 -0.34265 0.00139 0.00408 0.02101 0.02482 -0.31783 D37 1.14395 -0.00400 0.00539 -0.05415 -0.04894 1.09501 D38 3.09069 -0.00215 0.00415 -0.04885 -0.04485 3.04584 D39 -2.85553 -0.00377 0.00616 -0.06524 -0.05868 -2.91421 D40 -0.90879 -0.00192 0.00492 -0.05994 -0.05459 -0.96338 D41 -0.86892 -0.00322 0.00295 -0.05250 -0.04985 -0.91877 D42 1.07782 -0.00137 0.00171 -0.04721 -0.04576 1.03205 D43 -0.57137 0.00479 -0.00497 0.03901 0.03412 -0.53726 D44 1.58184 0.00110 -0.00154 0.02440 0.02307 1.60491 D45 -2.67665 0.00273 -0.00059 0.02265 0.02244 -2.65421 D46 -0.39217 -0.00016 -0.00057 0.01311 0.01239 -0.37978 D47 -2.40459 0.00710 0.00044 0.04708 0.04757 -2.35703 Item Value Threshold Converged? Maximum Force 0.073403 0.000450 NO RMS Force 0.010588 0.000300 NO Maximum Displacement 0.273268 0.001800 NO RMS Displacement 0.070725 0.001200 NO Predicted change in Energy=-3.029039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.071857 -1.005417 -0.283540 2 6 0 -1.791546 -1.444257 -0.629452 3 6 0 -0.700912 -0.697624 -0.126918 4 6 0 -0.868386 0.641509 0.213743 5 6 0 -2.173453 1.189077 0.239293 6 6 0 -3.239175 0.326068 0.184687 7 1 0 0.723203 -2.366786 -0.153867 8 1 0 -3.968122 -1.612564 -0.440508 9 1 0 -1.604446 -2.362304 -1.176011 10 6 0 0.646021 -1.287405 0.003212 11 6 0 0.295997 1.408049 0.758334 12 1 0 -2.314853 2.253637 0.137253 13 1 0 -4.241360 0.728658 0.338585 14 1 0 0.598622 1.045097 1.757531 15 16 0 1.700435 -0.180433 -1.035095 16 8 0 1.450218 1.298234 -0.088462 17 8 0 3.088805 -0.563158 -0.901135 18 1 0 0.135186 2.503027 0.772150 19 1 0 1.006775 -1.169920 1.059324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396937 0.000000 3 C 2.395964 1.414031 0.000000 4 C 2.795521 2.431794 1.391896 0.000000 5 C 2.428227 2.799110 2.421184 1.415516 0.000000 6 C 1.421296 2.427448 2.754600 2.391858 1.372417 7 H 4.033933 2.720515 2.194295 3.423175 4.603189 8 H 1.093873 2.191234 3.407361 3.888090 3.395903 9 H 2.188822 1.084686 2.165208 3.390589 3.865121 10 C 3.739567 2.523212 1.476145 2.461394 3.760071 11 C 4.272325 3.797293 2.492260 1.496647 2.532892 12 H 3.372173 3.812624 3.374097 2.167273 1.078746 13 H 2.182153 3.414710 3.845224 3.376408 2.120868 14 H 4.673648 4.196126 2.876980 2.167551 3.163886 15 S 4.901041 3.735736 2.618919 2.972209 4.301934 16 O 5.078782 4.280533 2.934671 2.428692 3.640101 17 O 6.207316 4.966687 3.870330 4.284103 5.662356 18 H 4.869166 4.610622 3.428054 2.187287 2.709283 19 H 4.297160 3.279912 2.132236 2.740896 4.043659 6 7 8 9 10 6 C 0.000000 7 H 4.802761 0.000000 8 H 2.163453 4.760204 0.000000 9 H 3.428000 2.542193 2.586511 0.000000 10 C 4.210816 1.093477 4.646819 2.758727 0.000000 11 C 3.741282 3.906916 5.361346 4.644237 2.821028 12 H 2.138256 5.537403 4.244362 4.851417 4.617761 13 H 1.090935 5.871215 2.482532 4.336054 5.297497 14 H 4.209456 3.912788 5.722734 5.006951 2.918981 15 S 5.113135 2.551800 5.876824 3.962657 1.848042 16 O 4.796887 3.737004 6.160770 4.890120 2.709367 17 O 6.481748 3.067174 7.149381 5.033795 2.703622 18 H 4.058395 4.991828 5.936814 5.522055 3.901230 19 H 4.585964 1.727638 5.214885 3.638265 1.122193 11 12 13 14 15 11 C 0.000000 12 H 2.813770 0.000000 13 H 4.607100 2.465263 0.000000 14 H 1.105310 3.546013 5.053609 0.000000 15 S 2.777068 4.839590 6.165904 3.242635 0.000000 16 O 1.435740 3.890952 5.735926 2.048655 1.773465 17 O 3.799904 6.181594 7.545662 3.981960 1.446373 18 H 1.106810 2.543223 4.742417 1.819700 3.594037 19 H 2.691046 4.858413 5.627343 2.358047 2.418024 16 17 18 19 16 O 0.000000 17 O 2.609633 0.000000 18 H 1.980275 4.574412 0.000000 19 H 2.757869 2.923424 3.785853 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 -2.912086 -1.048460 -0.092924 2 6 0 -1.599482 -1.526244 -0.107918 3 6 0 -0.580749 -0.611550 0.245636 4 6 0 -0.785367 0.756549 0.091317 5 6 0 -2.080037 1.228497 -0.232379 6 6 0 -3.133301 0.355135 -0.125604 7 1 0 0.827052 -2.135179 0.960882 8 1 0 -3.782785 -1.708418 -0.146734 9 1 0 -1.346519 -2.566016 -0.285197 10 6 0 0.734832 -1.069467 0.734065 11 6 0 0.301057 1.707007 0.486620 12 1 0 -2.202029 2.190972 -0.704028 13 1 0 -4.145181 0.745639 -0.242839 14 1 0 0.468477 1.711775 1.579166 15 16 0 1.921222 -0.332626 -0.476226 16 8 0 1.555792 1.366333 -0.122422 17 8 0 3.278317 -0.592666 -0.048827 18 1 0 0.144775 2.736119 0.110410 19 1 0 0.954594 -0.591004 1.725072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3397749 0.7063576 0.5743039 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 340.8236382857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000500 0.000802 -0.003834 Ang= 0.45 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) = -0.548717487433E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9984 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 0.003782569 0.007171217 -0.005500560 2 6 -0.011661537 -0.002157749 0.017138488 3 6 0.001764443 -0.005791845 -0.010895408 4 6 -0.007318896 0.003638517 0.015607812 5 6 0.017314773 0.001527573 -0.008167102 6 6 -0.017595406 -0.010529700 -0.015489998 7 1 0.001470705 0.000824374 -0.007995246 8 1 0.005109219 -0.000193474 -0.000510902 9 1 -0.002905223 -0.001989342 0.002653632 10 6 0.009414619 0.010102669 0.008469022 11 6 0.010871281 0.000124618 -0.013749181 12 1 -0.000234372 0.006452172 0.012306251 13 1 -0.001403821 -0.003867336 0.001829875 14 1 -0.002027528 0.000578869 0.002400243 15 16 -0.012679864 0.012501987 0.006906990 16 8 0.002414533 -0.013808432 -0.009712969 17 8 0.005872071 -0.002099149 0.004221224 18 1 -0.001015151 0.001300886 0.002130879 19 1 -0.001172414 -0.003785856 -0.001643048 ------------------------------------------------------------------- Cartesian Forces: Max 0.017595406 RMS 0.008023302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019813753 RMS 0.004307936 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.72D-02 DEPred=-3.03D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 4.0363D+00 1.8499D+00 Trust test= 8.98D-01 RLast= 6.17D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00266 0.00298 0.00329 0.00464 Eigenvalues --- 0.01009 0.01151 0.01467 0.01495 0.01627 Eigenvalues --- 0.01938 0.04314 0.05656 0.05929 0.07178 Eigenvalues --- 0.07863 0.08647 0.09180 0.10499 0.11059 Eigenvalues --- 0.11882 0.13300 0.14623 0.15184 0.15574 Eigenvalues --- 0.15857 0.16593 0.17539 0.19838 0.21330 Eigenvalues --- 0.21852 0.22316 0.22687 0.23292 0.24119 Eigenvalues --- 0.27531 0.29723 0.31854 0.32583 0.32764 Eigenvalues --- 0.32779 0.32896 0.33984 0.34511 0.34764 Eigenvalues --- 0.35695 0.36649 0.38753 0.46087 0.69408 Eigenvalues --- 0.97106 RFO step: Lambda=-1.94167746D-02 EMin= 2.43945811D-03 Quartic linear search produced a step of 0.23467. Iteration 1 RMS(Cart)= 0.08247792 RMS(Int)= 0.00718192 Iteration 2 RMS(Cart)= 0.00734316 RMS(Int)= 0.00123766 Iteration 3 RMS(Cart)= 0.00007295 RMS(Int)= 0.00123562 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 -0.00975 -0.00438 -0.01971 -0.02475 2.61507 R2 2.68586 -0.00706 -0.05160 -0.04974 -0.10097 2.58489 R3 2.06712 -0.00401 -0.00246 -0.00541 -0.00787 2.05925 R4 2.67213 0.00368 -0.00245 -0.01060 -0.01414 2.65799 R5 2.04976 -0.00015 0.00441 0.00346 0.00787 2.05763 R6 2.63030 0.00545 -0.00750 0.00132 -0.00671 2.62360 R7 2.78951 0.00415 -0.00038 0.00269 0.00201 2.79152 R8 2.67494 0.00056 -0.01614 -0.00833 -0.02376 2.65118 R9 2.82825 0.00304 -0.00416 0.00886 0.00485 2.83311 R10 2.59349 0.01981 0.00002 0.04303 0.04407 2.63756 R11 2.03853 0.00523 -0.00103 0.01004 0.00901 2.04754 R12 2.06157 0.00012 0.00294 0.00117 0.00412 2.06568 R13 2.06637 0.00044 -0.00238 -0.00197 -0.00435 2.06202 R14 3.49229 -0.00529 0.01047 -0.02031 -0.00939 3.48290 R15 2.12064 -0.00232 -0.00327 -0.00917 -0.01245 2.10819 R16 2.08873 0.00142 0.00548 0.00765 0.01314 2.10187 R17 2.71316 -0.00027 0.01186 -0.03727 -0.02563 2.68752 R18 2.09157 0.00146 -0.00545 -0.00262 -0.00808 2.08349 R19 3.35136 -0.01693 0.04506 -0.22982 -0.18479 3.16657 R20 2.73325 0.00658 0.00228 0.00557 0.00785 2.74110 A1 2.07575 0.00361 0.00844 0.01614 0.02089 2.09663 A2 2.14248 -0.00505 -0.00741 -0.02742 -0.03505 2.10743 A3 2.06098 0.00167 0.00034 0.01803 0.01814 2.07913 A4 2.04095 0.00546 0.00736 0.02941 0.03308 2.07404 A5 2.15166 -0.00544 -0.00194 -0.02408 -0.02461 2.12705 A6 2.08625 0.00028 -0.00308 -0.00600 -0.00745 2.07880 A7 2.09691 -0.00124 -0.00527 0.00119 -0.00778 2.08914 A8 2.12251 0.00492 -0.00327 0.01507 0.01438 2.13689 A9 2.06305 -0.00366 0.00928 -0.01688 -0.00682 2.05622 A10 2.08004 -0.00172 0.00306 0.00930 0.00892 2.08896 A11 2.08083 -0.00332 0.00949 -0.00679 0.00140 2.08222 A12 2.10900 0.00557 -0.00939 0.01047 0.00070 2.10970 A13 2.06232 0.00004 0.00507 0.00082 0.00344 2.06576 A14 2.09542 -0.00043 -0.00110 0.01353 0.01145 2.10687 A15 2.11181 0.00057 -0.00220 -0.00078 -0.00389 2.10792 A16 2.10689 -0.00267 0.00375 0.00440 0.00549 2.11238 A17 2.09478 -0.00152 0.00125 0.00226 0.00151 2.09629 A18 2.06654 0.00496 0.00167 0.00548 0.00528 2.07182 A19 2.03324 -0.00043 0.00398 -0.00217 0.00155 2.03478 A20 1.80468 0.00187 -0.00009 0.00511 0.00354 1.80822 A21 1.91184 0.00127 -0.00346 0.01702 0.01305 1.92489 A22 2.06042 -0.00415 -0.00977 -0.04646 -0.05625 2.00417 A23 1.78835 0.00110 -0.00019 0.01297 0.01317 1.80152 A24 1.85733 0.00068 0.01041 0.01997 0.03103 1.88836 A25 1.95386 -0.00161 -0.00314 -0.00058 -0.00378 1.95009 A26 1.95159 0.00222 0.00190 0.01531 0.01707 1.96866 A27 1.98035 -0.00094 0.00096 -0.00224 -0.00128 1.97907 A28 1.86288 0.00082 0.00019 0.00330 0.00313 1.86602 A29 1.93195 -0.00093 -0.00068 -0.00837 -0.00909 1.92287 A30 1.77199 0.00082 0.00123 -0.00740 -0.00578 1.76620 A31 1.69011 0.00193 -0.00041 0.04490 0.04521 1.73532 A32 1.91467 -0.00427 -0.00826 -0.02973 -0.03790 1.87677 A33 1.88243 -0.00196 0.00313 -0.02143 -0.01751 1.86493 A34 2.08520 0.00121 -0.00460 0.01967 0.01411 2.09931 D1 0.32219 -0.00494 -0.02658 -0.10302 -0.13146 0.19074 D2 -2.91978 -0.00137 -0.00768 -0.11099 -0.11907 -3.03885 D3 -2.91706 -0.00202 -0.01348 -0.01930 -0.03596 -2.95302 D4 0.12415 0.00156 0.00542 -0.02727 -0.02357 0.10058 D5 0.05195 -0.00060 -0.00502 0.00186 -0.00441 0.04754 D6 3.00552 0.00473 0.02555 0.07790 0.10370 3.10922 D7 -2.99656 -0.00300 -0.01676 -0.07536 -0.09536 -3.09192 D8 -0.04299 0.00234 0.01381 0.00067 0.01274 -0.03024 D9 -0.43043 0.00624 0.04235 0.12607 0.16835 -0.26208 D10 2.75266 0.00571 0.02902 0.14438 0.17449 2.92715 D11 2.80760 0.00316 0.02412 0.13493 0.15744 2.96504 D12 -0.29250 0.00264 0.01079 0.15324 0.16358 -0.12893 D13 0.16105 -0.00314 -0.02052 -0.04476 -0.06507 0.09598 D14 3.12956 0.00078 -0.00514 0.03994 0.03594 -3.11768 D15 -3.02064 -0.00244 -0.00828 -0.06172 -0.07042 -3.09106 D16 -0.05212 0.00149 0.00711 0.02298 0.03058 -0.02154 D17 -0.16634 0.00553 0.01985 0.08646 0.10585 -0.06049 D18 2.12389 0.00125 0.00962 0.02667 0.03522 2.15911 D19 -2.18477 0.00346 0.02003 0.05887 0.07816 -2.10661 D20 3.01597 0.00497 0.00752 0.10403 0.11192 3.12788 D21 -0.97699 0.00069 -0.00271 0.04424 0.04128 -0.93571 D22 0.99754 0.00290 0.00770 0.07644 0.08423 1.08176 D23 0.21885 -0.00448 -0.01577 -0.06677 -0.08042 0.13843 D24 -2.74787 -0.00566 -0.02550 -0.15290 -0.17800 -2.92587 D25 -2.74679 -0.00756 -0.03419 -0.15112 -0.18314 -2.92994 D26 0.56967 -0.00874 -0.04392 -0.23724 -0.28072 0.28895 D27 -1.17767 -0.00373 -0.00987 -0.05094 -0.06075 -1.23842 D28 0.91180 -0.00226 -0.01046 -0.03651 -0.04741 0.86439 D29 2.90335 -0.00036 -0.00709 -0.03723 -0.04431 2.85905 D30 1.78790 -0.00050 0.00769 0.03504 0.04232 1.83022 D31 -2.40581 0.00097 0.00710 0.04947 0.05566 -2.35015 D32 -0.41426 0.00287 0.01046 0.04875 0.05877 -0.35550 D33 -0.32628 0.00534 0.02584 0.08659 0.11295 -0.21333 D34 3.00035 0.00076 -0.00416 0.01210 0.00673 3.00708 D35 2.63873 0.00642 0.03582 0.17506 0.21219 2.85092 D36 -0.31783 0.00185 0.00582 0.10057 0.10597 -0.21186 D37 1.09501 0.00272 -0.01148 -0.01661 -0.02874 1.06628 D38 3.04584 0.00025 -0.01053 -0.02873 -0.03982 3.00602 D39 -2.91421 0.00066 -0.01377 -0.05048 -0.06405 -2.97826 D40 -0.96338 -0.00182 -0.01281 -0.06260 -0.07513 -1.03851 D41 -0.91877 0.00020 -0.01170 -0.04594 -0.05819 -0.97696 D42 1.03205 -0.00227 -0.01074 -0.05806 -0.06927 0.96278 D43 -0.53726 -0.00063 0.00801 0.00490 0.01290 -0.52436 D44 1.60491 -0.00072 0.00541 0.01581 0.02103 1.62594 D45 -2.65421 -0.00108 0.00527 0.00455 0.00962 -2.64459 D46 -0.37978 -0.00097 0.00291 0.01142 0.01424 -0.36554 D47 -2.35703 0.00341 0.01116 0.03137 0.04240 -2.31463 Item Value Threshold Converged? Maximum Force 0.019814 0.000450 NO RMS Force 0.004308 0.000300 NO Maximum Displacement 0.392351 0.001800 NO RMS Displacement 0.084838 0.001200 NO Predicted change in Energy=-1.578245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.082959 -0.958517 -0.344385 2 6 0 -1.809332 -1.462496 -0.541574 3 6 0 -0.707143 -0.719818 -0.081161 4 6 0 -0.873719 0.613478 0.268242 5 6 0 -2.158926 1.176057 0.269797 6 6 0 -3.253082 0.330299 0.081135 7 1 0 0.760534 -2.339984 -0.272163 8 1 0 -3.961295 -1.577301 -0.526323 9 1 0 -1.641517 -2.450051 -0.968387 10 6 0 0.654717 -1.287104 -0.005882 11 6 0 0.313289 1.405218 0.728463 12 1 0 -2.293414 2.248725 0.342554 13 1 0 -4.259537 0.737632 0.207719 14 1 0 0.654224 1.086953 1.738214 15 16 0 1.664415 -0.126722 -1.021237 16 8 0 1.429979 1.281259 -0.143443 17 8 0 3.056536 -0.498863 -0.855281 18 1 0 0.146714 2.494930 0.709375 19 1 0 1.031667 -1.250206 1.043463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383837 0.000000 3 C 2.402242 1.406546 0.000000 4 C 2.779788 2.416783 1.388347 0.000000 5 C 2.405715 2.782535 2.413542 1.402944 0.000000 6 C 1.367866 2.384595 2.758785 2.403449 1.395736 7 H 4.084863 2.728878 2.194423 3.418444 4.602120 8 H 1.089710 2.155077 3.394547 3.868329 3.385753 9 H 2.166058 1.088851 2.157297 3.391751 3.866454 10 C 3.767330 2.527700 1.477208 2.454276 3.749633 11 C 4.274664 3.787122 2.492499 1.499215 2.524824 12 H 3.373673 3.845670 3.392350 2.166815 1.083511 13 H 2.136838 3.377204 3.850599 3.388634 2.146774 14 H 4.742120 4.215000 2.903078 2.172465 3.174587 15 S 4.866988 3.752503 2.619120 2.941561 4.240511 16 O 5.042181 4.263781 2.928392 2.433607 3.614149 17 O 6.177839 4.970278 3.848813 4.236332 5.592155 18 H 4.844327 4.588269 3.418863 2.185348 2.692329 19 H 4.352166 3.260166 2.137650 2.775748 4.082302 6 7 8 9 10 6 C 0.000000 7 H 4.833668 0.000000 8 H 2.123560 4.789775 0.000000 9 H 3.380678 2.503336 2.517634 0.000000 10 C 4.230184 1.091174 4.654314 2.748009 0.000000 11 C 3.780673 3.902284 5.361154 4.643669 2.811482 12 H 2.160940 5.546235 4.263244 4.921588 4.616813 13 H 1.093112 5.907886 2.446769 4.289356 5.319311 14 H 4.311088 3.974520 5.790457 5.010640 2.945847 15 S 5.060224 2.505322 5.830757 4.041018 1.843074 16 O 4.783914 3.684851 6.114229 4.902784 2.686343 17 O 6.432392 3.000229 7.107826 5.088381 2.666746 18 H 4.079085 4.971578 5.914876 5.519556 3.882453 19 H 4.667242 1.729740 5.244128 3.554304 1.115606 11 12 13 14 15 11 C 0.000000 12 H 2.766827 0.000000 13 H 4.650547 2.483390 0.000000 14 H 1.112261 3.462102 5.158439 0.000000 15 S 2.689579 4.813219 6.111517 3.179318 0.000000 16 O 1.422176 3.877608 5.726207 2.044550 1.675677 17 O 3.695832 6.132374 7.495586 3.874549 1.450528 18 H 1.102536 2.479799 4.770200 1.816171 3.488767 19 H 2.768856 4.877494 5.713738 2.467276 2.434249 16 17 18 19 16 O 0.000000 17 O 2.514206 0.000000 18 H 1.961394 4.458476 0.000000 19 H 2.824130 2.875733 3.862745 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 -2.920474 -0.986735 -0.168055 2 6 0 -1.641633 -1.499092 -0.037438 3 6 0 -0.590373 -0.623824 0.289866 4 6 0 -0.774087 0.747070 0.169833 5 6 0 -2.039573 1.251895 -0.164758 6 6 0 -3.117768 0.366383 -0.202739 7 1 0 0.860131 -2.186812 0.808136 8 1 0 -3.781203 -1.650408 -0.246494 9 1 0 -1.441032 -2.567417 -0.100975 10 6 0 0.741757 -1.106765 0.707408 11 6 0 0.362259 1.670604 0.491461 12 1 0 -2.162511 2.287959 -0.457085 13 1 0 -4.124623 0.770474 -0.336334 14 1 0 0.572078 1.700719 1.583338 15 16 0 1.888220 -0.311480 -0.496778 16 8 0 1.574260 1.298153 -0.152679 17 8 0 3.242880 -0.579882 -0.053059 18 1 0 0.218953 2.692633 0.103512 19 1 0 0.988918 -0.726854 1.726798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3938747 0.7128641 0.5824849 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3056575822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.006923 -0.001752 0.005489 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.665468863160E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9981 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 -0.008149669 -0.026450779 -0.009237347 2 6 0.013844250 -0.012001386 0.006942466 3 6 0.000779459 -0.018515903 -0.010843808 4 6 -0.005781354 0.018805867 0.011201235 5 6 0.004364061 -0.001089921 -0.002622766 6 6 -0.012394173 0.037104291 0.004107948 7 1 0.000268595 -0.001276858 -0.005924962 8 1 -0.000338843 -0.002564937 -0.002551357 9 1 -0.001896062 -0.000491187 0.000908816 10 6 0.003759860 0.006818618 0.007508024 11 6 0.001895102 0.001017192 0.001869349 12 1 -0.000771849 0.001528884 0.006831901 13 1 -0.000254343 0.000052042 0.000375164 14 1 -0.002256652 0.000929890 0.000065289 15 16 0.000084918 -0.011127631 -0.012376028 16 8 0.001496097 0.008976712 -0.000434106 17 8 0.008086155 -0.003525489 0.002195000 18 1 -0.002407382 0.004372398 0.002669066 19 1 -0.000328172 -0.002561804 -0.000683885 ------------------------------------------------------------------- Cartesian Forces: Max 0.037104291 RMS 0.008885813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037818489 RMS 0.005603620 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.17D-02 DEPred=-1.58D-02 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 4.0363D+00 2.1969D+00 Trust test= 7.40D-01 RLast= 7.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00247 0.00261 0.00297 0.00437 Eigenvalues --- 0.00985 0.01111 0.01289 0.01449 0.01558 Eigenvalues --- 0.01737 0.04294 0.05823 0.06055 0.07156 Eigenvalues --- 0.07795 0.08694 0.09513 0.10839 0.11987 Eigenvalues --- 0.12608 0.14274 0.14735 0.15566 0.15747 Eigenvalues --- 0.15928 0.17454 0.17839 0.20408 0.21819 Eigenvalues --- 0.22084 0.22768 0.23005 0.23652 0.25376 Eigenvalues --- 0.27121 0.31250 0.32027 0.32735 0.32744 Eigenvalues --- 0.32823 0.32942 0.34021 0.34704 0.34756 Eigenvalues --- 0.36185 0.36709 0.41273 0.48617 0.68660 Eigenvalues --- 0.96890 RFO step: Lambda=-1.45780550D-02 EMin= 2.36466585D-03 Quartic linear search produced a step of 0.04641. Iteration 1 RMS(Cart)= 0.07073629 RMS(Int)= 0.00301479 Iteration 2 RMS(Cart)= 0.00383418 RMS(Int)= 0.00075691 Iteration 3 RMS(Cart)= 0.00001519 RMS(Int)= 0.00075678 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61507 0.01509 -0.00115 0.01860 0.01705 2.63212 R2 2.58489 0.03782 -0.00469 0.09624 0.09175 2.67664 R3 2.05925 0.00216 -0.00037 -0.00371 -0.00408 2.05518 R4 2.65799 0.00267 -0.00066 -0.01141 -0.01275 2.64524 R5 2.05763 -0.00020 0.00037 -0.00436 -0.00400 2.05363 R6 2.62360 0.02391 -0.00031 0.04098 0.04038 2.66398 R7 2.79152 0.00484 0.00009 0.01389 0.01394 2.80546 R8 2.65118 0.00369 -0.00110 0.00902 0.00839 2.65957 R9 2.83311 0.00405 0.00023 0.02055 0.02072 2.85382 R10 2.63756 0.00590 0.00205 -0.01385 -0.01121 2.62635 R11 2.04754 0.00207 0.00042 0.00785 0.00827 2.05581 R12 2.06568 0.00030 0.00019 -0.00709 -0.00690 2.05879 R13 2.06202 0.00270 -0.00020 0.00547 0.00527 2.06729 R14 3.48290 0.00207 -0.00044 -0.01129 -0.01184 3.47107 R15 2.10819 -0.00084 -0.00058 -0.00519 -0.00577 2.10242 R16 2.10187 -0.00090 0.00061 -0.00037 0.00024 2.10211 R17 2.68752 0.01063 -0.00119 0.05015 0.04912 2.73664 R18 2.08349 0.00464 -0.00037 0.01113 0.01075 2.09424 R19 3.16657 0.01537 -0.00858 0.07550 0.06706 3.23363 R20 2.74110 0.00892 0.00036 0.01338 0.01374 2.75484 A1 2.09663 -0.00168 0.00097 -0.00309 -0.00438 2.09225 A2 2.10743 -0.00166 -0.00163 -0.01273 -0.01343 2.09400 A3 2.07913 0.00334 0.00084 0.01577 0.01757 2.09670 A4 2.07404 0.00016 0.00154 0.02054 0.01891 2.09295 A5 2.12705 -0.00173 -0.00114 -0.01980 -0.01966 2.10740 A6 2.07880 0.00183 -0.00035 0.00183 0.00283 2.08163 A7 2.08914 0.00123 -0.00036 0.00507 0.00199 2.09112 A8 2.13689 -0.00022 0.00067 -0.00888 -0.00682 2.13007 A9 2.05622 -0.00100 -0.00032 0.00546 0.00576 2.06198 A10 2.08896 0.00261 0.00041 0.01162 0.00950 2.09847 A11 2.08222 -0.00260 0.00006 0.00312 0.00221 2.08443 A12 2.10970 0.00007 0.00003 -0.00938 -0.00954 2.10016 A13 2.06576 0.00300 0.00016 0.01742 0.01592 2.08169 A14 2.10687 -0.00145 0.00053 0.00071 0.00077 2.10764 A15 2.10792 -0.00150 -0.00018 -0.01340 -0.01406 2.09386 A16 2.11238 -0.00393 0.00025 -0.00870 -0.01038 2.10200 A17 2.09629 0.00225 0.00007 0.00596 0.00576 2.10205 A18 2.07182 0.00187 0.00025 0.00730 0.00729 2.07912 A19 2.03478 -0.00135 0.00007 -0.01566 -0.01560 2.01918 A20 1.80822 0.00428 0.00016 0.02934 0.02876 1.83698 A21 1.92489 -0.00033 0.00061 0.01498 0.01485 1.93974 A22 2.00417 -0.00471 -0.00261 -0.05541 -0.05774 1.94642 A23 1.80152 0.00119 0.00061 0.01117 0.01213 1.81365 A24 1.88836 0.00096 0.00144 0.01910 0.01981 1.90817 A25 1.95009 -0.00103 -0.00018 -0.00910 -0.00926 1.94083 A26 1.96866 -0.00024 0.00079 0.00624 0.00650 1.97516 A27 1.97907 -0.00115 -0.00006 -0.00242 -0.00247 1.97660 A28 1.86602 0.00035 0.00015 0.00350 0.00390 1.86992 A29 1.92287 -0.00094 -0.00042 -0.01376 -0.01433 1.90853 A30 1.76620 0.00345 -0.00027 0.01800 0.01778 1.78398 A31 1.73532 -0.00209 0.00210 -0.00024 0.00138 1.73670 A32 1.87677 -0.00171 -0.00176 -0.01735 -0.01906 1.85771 A33 1.86493 0.00199 -0.00081 0.00170 0.00103 1.86596 A34 2.09931 0.00284 0.00065 0.00559 0.00599 2.10530 D1 0.19074 -0.00336 -0.00610 -0.09082 -0.09714 0.09359 D2 -3.03885 0.00027 -0.00553 -0.05647 -0.06240 -3.10125 D3 -2.95302 -0.00313 -0.00167 -0.11655 -0.11853 -3.07155 D4 0.10058 0.00051 -0.00109 -0.08220 -0.08379 0.01680 D5 0.04754 -0.00109 -0.00020 -0.04163 -0.04244 0.00510 D6 3.10922 0.00180 0.00481 0.02608 0.03005 3.13927 D7 -3.09192 -0.00131 -0.00443 -0.01628 -0.02098 -3.11291 D8 -0.03024 0.00158 0.00059 0.05142 0.05151 0.02126 D9 -0.26208 0.00482 0.00781 0.15525 0.16298 -0.09910 D10 2.92715 0.00474 0.00810 0.11308 0.12105 3.04819 D11 2.96504 0.00147 0.00731 0.12301 0.12992 3.09495 D12 -0.12893 0.00139 0.00759 0.08084 0.08799 -0.04094 D13 0.09598 -0.00168 -0.00302 -0.08562 -0.08940 0.00657 D14 -3.11768 -0.00039 0.00167 -0.00203 -0.00053 -3.11821 D15 -3.09106 -0.00158 -0.00327 -0.04578 -0.04943 -3.14050 D16 -0.02154 -0.00029 0.00142 0.03781 0.03944 0.01790 D17 -0.06049 0.00214 0.00491 0.08384 0.08883 0.02834 D18 2.15911 -0.00148 0.00163 0.02435 0.02615 2.18525 D19 -2.10661 0.00173 0.00363 0.06852 0.07247 -2.03414 D20 3.12788 0.00200 0.00519 0.04243 0.04766 -3.10764 D21 -0.93571 -0.00163 0.00192 -0.01706 -0.01502 -0.95073 D22 1.08176 0.00159 0.00391 0.02711 0.03130 1.11306 D23 0.13843 -0.00143 -0.00373 -0.04299 -0.04739 0.09104 D24 -2.92587 -0.00212 -0.00826 -0.11193 -0.12117 -3.04704 D25 -2.92994 -0.00263 -0.00850 -0.12847 -0.13758 -3.06751 D26 0.28895 -0.00332 -0.01303 -0.19741 -0.21136 0.07759 D27 -1.23842 -0.00266 -0.00282 -0.05188 -0.05427 -1.29269 D28 0.86439 -0.00313 -0.00220 -0.04948 -0.05133 0.81306 D29 2.85905 0.00035 -0.00206 -0.02403 -0.02589 2.83316 D30 1.83022 -0.00126 0.00196 0.03363 0.03551 1.86573 D31 -2.35015 -0.00172 0.00258 0.03602 0.03844 -2.31171 D32 -0.35550 0.00176 0.00273 0.06148 0.06389 -0.29161 D33 -0.21333 0.00400 0.00524 0.11191 0.11648 -0.09684 D34 3.00708 0.00113 0.00031 0.04518 0.04500 3.05208 D35 2.85092 0.00469 0.00985 0.18154 0.19035 3.04127 D36 -0.21186 0.00182 0.00492 0.11482 0.11886 -0.09300 D37 1.06628 -0.00005 -0.00133 -0.03261 -0.03389 1.03238 D38 3.00602 0.00077 -0.00185 -0.03606 -0.03787 2.96815 D39 -2.97826 -0.00162 -0.00297 -0.06724 -0.07002 -3.04828 D40 -1.03851 -0.00080 -0.00349 -0.07068 -0.07400 -1.11251 D41 -0.97696 -0.00221 -0.00270 -0.07256 -0.07557 -1.05253 D42 0.96278 -0.00139 -0.00321 -0.07600 -0.07955 0.88323 D43 -0.52436 -0.00049 0.00060 -0.00500 -0.00423 -0.52858 D44 1.62594 -0.00169 0.00098 -0.01001 -0.00899 1.61695 D45 -2.64459 -0.00112 0.00045 -0.01623 -0.01571 -2.66030 D46 -0.36554 0.00048 0.00066 0.03747 0.03802 -0.32752 D47 -2.31463 0.00257 0.00197 0.05591 0.05788 -2.25675 Item Value Threshold Converged? Maximum Force 0.037818 0.000450 NO RMS Force 0.005604 0.000300 NO Maximum Displacement 0.331332 0.001800 NO RMS Displacement 0.070535 0.001200 NO Predicted change in Energy=-9.743775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090863 -0.970001 -0.373750 2 6 0 -1.806012 -1.499969 -0.465118 3 6 0 -0.705091 -0.735315 -0.061734 4 6 0 -0.888114 0.608753 0.322046 5 6 0 -2.173908 1.180838 0.308361 6 6 0 -3.271454 0.378875 0.018881 7 1 0 0.771664 -2.327707 -0.365634 8 1 0 -3.951648 -1.585411 -0.624929 9 1 0 -1.649005 -2.521567 -0.800795 10 6 0 0.670829 -1.291859 -0.028579 11 6 0 0.309772 1.434627 0.726571 12 1 0 -2.314279 2.239088 0.517887 13 1 0 -4.272189 0.803398 0.091266 14 1 0 0.676760 1.143718 1.735578 15 16 0 1.679283 -0.148626 -1.053232 16 8 0 1.425835 1.305233 -0.187129 17 8 0 3.071458 -0.528349 -0.846263 18 1 0 0.115830 2.525570 0.706805 19 1 0 1.072283 -1.307808 1.008895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392859 0.000000 3 C 2.417508 1.399801 0.000000 4 C 2.797982 2.430817 1.409718 0.000000 5 C 2.435610 2.814311 2.442548 1.407386 0.000000 6 C 1.416418 2.431425 2.798953 2.413516 1.389802 7 H 4.094209 2.709144 2.192914 3.442465 4.630395 8 H 1.087552 2.153275 3.402938 3.885403 3.418117 9 H 2.160713 1.086735 2.151252 3.411544 3.900456 10 C 3.791183 2.523612 1.484586 2.483056 3.784216 11 C 4.307814 3.809005 2.521908 1.510178 2.531398 12 H 3.419993 3.899382 3.431110 2.174923 1.087886 13 H 2.180990 3.420101 3.887832 3.397515 2.142982 14 H 4.807501 4.242205 2.944589 2.175567 3.188203 15 S 4.887807 3.784084 2.648115 3.009409 4.297499 16 O 5.060838 4.288505 2.953034 2.469556 3.635813 17 O 6.196171 4.987889 3.862725 4.282074 5.636342 18 H 4.865131 4.612141 3.449338 2.197756 2.685138 19 H 4.399728 3.239479 2.152452 2.826328 4.149924 6 7 8 9 10 6 C 0.000000 7 H 4.880598 0.000000 8 H 2.176137 4.788310 0.000000 9 H 3.422977 2.467101 2.491883 0.000000 10 C 4.281962 1.093963 4.670021 2.736811 0.000000 11 C 3.800081 3.944795 5.395079 4.671309 2.852076 12 H 2.150717 5.582048 4.314370 4.984511 4.655865 13 H 1.089463 5.954244 2.514377 4.328078 5.370092 14 H 4.372691 4.058927 5.868756 5.027593 3.007378 15 S 5.092885 2.458649 5.827108 4.095373 1.836811 16 O 4.792192 3.695681 6.120851 4.947286 2.709254 17 O 6.465606 2.959349 7.105659 5.124233 2.648504 18 H 4.068812 5.013436 5.934480 5.555277 3.927031 19 H 4.763725 1.737784 5.290210 3.486201 1.112552 11 12 13 14 15 11 C 0.000000 12 H 2.752517 0.000000 13 H 4.668664 2.465080 0.000000 14 H 1.112387 3.410121 5.226057 0.000000 15 S 2.747717 4.911022 6.134839 3.233058 0.000000 16 O 1.448167 3.918876 5.726851 2.069783 1.711162 17 O 3.735504 6.206914 7.522078 3.898242 1.457799 18 H 1.108224 2.454219 4.753890 1.811776 3.562786 19 H 2.860434 4.928526 5.819159 2.587371 2.442237 16 17 18 19 16 O 0.000000 17 O 2.550403 0.000000 18 H 2.001113 4.524840 0.000000 19 H 2.895420 2.836524 3.962430 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 -2.916738 -1.029091 -0.199746 2 6 0 -1.635572 -1.521183 0.037987 3 6 0 -0.586924 -0.635113 0.311228 4 6 0 -0.804152 0.755208 0.226824 5 6 0 -2.072673 1.254302 -0.123167 6 6 0 -3.132618 0.368643 -0.277035 7 1 0 0.901404 -2.196256 0.706933 8 1 0 -3.744876 -1.718402 -0.347417 9 1 0 -1.447190 -2.591175 0.062935 10 6 0 0.768706 -1.110579 0.685651 11 6 0 0.341116 1.702720 0.493694 12 1 0 -2.228375 2.320034 -0.276365 13 1 0 -4.130526 0.763451 -0.464749 14 1 0 0.575814 1.754308 1.579815 15 16 0 1.908412 -0.315839 -0.515737 16 8 0 1.561796 1.327754 -0.189335 17 8 0 3.259996 -0.568488 -0.031416 18 1 0 0.161358 2.725935 0.107844 19 1 0 1.036582 -0.788050 1.716179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3184393 0.7048700 0.5740969 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 340.4359727812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000700 -0.000114 -0.003575 Ang= 0.42 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) = -0.735315245420E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9979 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 -0.001141971 0.013250707 0.001066059 2 6 -0.003257920 -0.003347315 0.004011243 3 6 0.004580013 0.004746047 0.003209615 4 6 0.003435671 0.005963121 -0.002123288 5 6 0.007064946 -0.004546019 0.001280887 6 6 -0.003204435 -0.012070876 -0.004743368 7 1 -0.000891099 -0.002200556 -0.003285797 8 1 -0.000722810 0.000743629 0.000209628 9 1 -0.001232097 -0.001320160 -0.000664789 10 6 -0.001406957 0.007224175 0.003681272 11 6 0.006588958 -0.007151005 -0.005991254 12 1 0.000913087 0.000037548 0.002126332 13 1 -0.000389539 -0.002007888 -0.001593693 14 1 -0.000681378 0.000474164 -0.002175034 15 16 0.000934846 0.001944419 0.000707598 16 8 -0.011783715 0.000448760 0.004084226 17 8 0.001684143 -0.000604004 0.000931069 18 1 0.000255552 -0.000474944 -0.000301501 19 1 -0.000745295 -0.001109801 -0.000429206 ------------------------------------------------------------------- Cartesian Forces: Max 0.013250707 RMS 0.004139105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013857916 RMS 0.002456257 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.98D-03 DEPred=-9.74D-03 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 4.0363D+00 1.7807D+00 Trust test= 7.17D-01 RLast= 5.94D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00240 0.00252 0.00312 0.00419 Eigenvalues --- 0.00972 0.01166 0.01288 0.01474 0.01550 Eigenvalues --- 0.01731 0.04341 0.05900 0.06164 0.07162 Eigenvalues --- 0.07496 0.08965 0.09574 0.10921 0.11971 Eigenvalues --- 0.12590 0.13848 0.14768 0.15636 0.15806 Eigenvalues --- 0.15960 0.17743 0.18720 0.20931 0.21733 Eigenvalues --- 0.22027 0.22767 0.23086 0.23783 0.25235 Eigenvalues --- 0.27722 0.31603 0.31984 0.32652 0.32773 Eigenvalues --- 0.32818 0.33904 0.34127 0.34700 0.34790 Eigenvalues --- 0.36477 0.36785 0.42695 0.52525 0.65893 Eigenvalues --- 0.96619 RFO step: Lambda=-4.63009596D-03 EMin= 2.30144500D-03 Quartic linear search produced a step of -0.01164. Iteration 1 RMS(Cart)= 0.05977938 RMS(Int)= 0.00246577 Iteration 2 RMS(Cart)= 0.00307679 RMS(Int)= 0.00083653 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00083652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00031 -0.00020 0.03174 0.03156 2.66368 R2 2.67664 -0.01386 -0.00107 -0.03357 -0.03444 2.64221 R3 2.05518 0.00010 0.00005 0.00288 0.00293 2.05810 R4 2.64524 0.00557 0.00015 0.00093 0.00092 2.64616 R5 2.05363 0.00127 0.00005 0.00351 0.00355 2.05719 R6 2.66398 -0.00491 -0.00047 -0.00452 -0.00527 2.65871 R7 2.80546 -0.00333 -0.00016 -0.00810 -0.00823 2.79723 R8 2.65957 -0.00466 -0.00010 -0.01642 -0.01656 2.64302 R9 2.85382 -0.00591 -0.00024 -0.01376 -0.01412 2.83971 R10 2.62635 0.00518 0.00013 -0.01049 -0.01020 2.61615 R11 2.05581 0.00033 -0.00010 0.00087 0.00078 2.05658 R12 2.05879 -0.00053 0.00008 -0.00262 -0.00254 2.05624 R13 2.06729 0.00301 -0.00006 0.00998 0.00992 2.07721 R14 3.47107 -0.00015 0.00014 0.00269 0.00270 3.47377 R15 2.10242 -0.00065 0.00007 -0.00495 -0.00489 2.09753 R16 2.10211 -0.00232 0.00000 -0.00527 -0.00527 2.09683 R17 2.73664 -0.01158 -0.00057 -0.06850 -0.06890 2.66774 R18 2.09424 -0.00051 -0.00013 -0.00005 -0.00018 2.09406 R19 3.23363 -0.00268 -0.00078 -0.00234 -0.00297 3.23066 R20 2.75484 0.00190 -0.00016 0.00388 0.00372 2.75856 A1 2.09225 0.00074 0.00005 0.00638 0.00481 2.09706 A2 2.09400 0.00071 0.00016 -0.00582 -0.00490 2.08910 A3 2.09670 -0.00143 -0.00020 -0.00027 0.00029 2.09699 A4 2.09295 -0.00045 -0.00022 -0.00132 -0.00585 2.08710 A5 2.10740 -0.00123 0.00023 -0.00731 -0.00853 2.09887 A6 2.08163 0.00174 -0.00003 0.01464 0.01298 2.09461 A7 2.09112 -0.00031 -0.00002 -0.00304 -0.00468 2.08644 A8 2.13007 0.00204 0.00008 0.00560 0.00718 2.13725 A9 2.06198 -0.00174 -0.00007 -0.00252 -0.00249 2.05949 A10 2.09847 -0.00216 -0.00011 0.00259 0.00109 2.09956 A11 2.08443 0.00050 -0.00003 -0.00316 -0.00331 2.08113 A12 2.10016 0.00167 0.00011 0.00061 0.00226 2.10242 A13 2.08169 0.00277 -0.00019 0.01759 0.01552 2.09721 A14 2.10764 -0.00259 -0.00001 -0.00955 -0.00896 2.09868 A15 2.09386 -0.00018 0.00016 -0.00815 -0.00741 2.08645 A16 2.10200 -0.00032 0.00012 -0.00227 -0.00436 2.09763 A17 2.10205 -0.00226 -0.00007 -0.00618 -0.00631 2.09574 A18 2.07912 0.00259 -0.00008 0.00798 0.00778 2.08689 A19 2.01918 -0.00078 0.00018 -0.01734 -0.01693 2.00226 A20 1.83698 0.00086 -0.00033 0.02192 0.02076 1.85774 A21 1.93974 -0.00056 -0.00017 0.00195 0.00167 1.94140 A22 1.94642 -0.00057 0.00067 -0.02820 -0.02676 1.91967 A23 1.81365 0.00067 -0.00014 0.00884 0.00872 1.82237 A24 1.90817 0.00038 -0.00023 0.01345 0.01277 1.92094 A25 1.94083 -0.00001 0.00011 0.00521 0.00561 1.94643 A26 1.97516 0.00184 -0.00008 -0.00021 -0.00174 1.97342 A27 1.97660 -0.00069 0.00003 -0.00389 -0.00353 1.97306 A28 1.86992 -0.00015 -0.00005 0.00564 0.00596 1.87588 A29 1.90853 0.00026 0.00017 -0.00125 -0.00116 1.90737 A30 1.78398 -0.00133 -0.00021 -0.00593 -0.00560 1.77838 A31 1.73670 -0.00256 -0.00002 0.00825 0.00618 1.74288 A32 1.85771 0.00030 0.00022 -0.00722 -0.00672 1.85099 A33 1.86596 0.00112 -0.00001 0.00498 0.00537 1.87133 A34 2.10530 0.00116 -0.00007 0.00996 0.00810 2.11339 D1 0.09359 -0.00184 0.00113 -0.15345 -0.15210 -0.05851 D2 -3.10125 -0.00028 0.00073 -0.02086 -0.02140 -3.12264 D3 -3.07155 -0.00117 0.00138 -0.13915 -0.13711 3.07453 D4 0.01680 0.00039 0.00097 -0.00656 -0.00640 0.01040 D5 0.00510 0.00019 0.00049 0.04203 0.04284 0.04794 D6 3.13927 0.00039 -0.00035 -0.03231 -0.03212 3.10715 D7 -3.11291 -0.00051 0.00024 0.02778 0.02784 -3.08506 D8 0.02126 -0.00032 -0.00060 -0.04656 -0.04711 -0.02585 D9 -0.09910 0.00142 -0.00190 0.13304 0.13024 0.03114 D10 3.04819 0.00143 -0.00141 0.12424 0.12207 -3.11292 D11 3.09495 -0.00003 -0.00151 0.00308 0.00051 3.09546 D12 -0.04094 -0.00001 -0.00102 -0.00572 -0.00766 -0.04860 D13 0.00657 0.00048 0.00104 -0.00020 0.00006 0.00663 D14 -3.11821 0.00002 0.00001 -0.00263 -0.00283 -3.12104 D15 -3.14050 0.00048 0.00058 0.00829 0.00789 -3.13260 D16 0.01790 0.00002 -0.00046 0.00586 0.00500 0.02290 D17 0.02834 0.00100 -0.00103 0.06323 0.06246 0.09081 D18 2.18525 0.00041 -0.00030 0.03242 0.03286 2.21811 D19 -2.03414 0.00108 -0.00084 0.06227 0.06157 -1.97257 D20 -3.10764 0.00101 -0.00055 0.05457 0.05442 -3.05321 D21 -0.95073 0.00042 0.00017 0.02376 0.02482 -0.92591 D22 1.11306 0.00109 -0.00036 0.05361 0.05353 1.16660 D23 0.09104 -0.00194 0.00055 -0.10873 -0.10864 -0.01760 D24 -3.04704 -0.00132 0.00141 -0.06907 -0.06755 -3.11459 D25 -3.06751 -0.00148 0.00160 -0.10632 -0.10577 3.10991 D26 0.07759 -0.00086 0.00246 -0.06666 -0.06468 0.01292 D27 -1.29269 0.00023 0.00063 0.02285 0.02330 -1.26939 D28 0.81306 0.00133 0.00060 0.03380 0.03391 0.84697 D29 2.83316 0.00041 0.00030 0.02339 0.02317 2.85633 D30 1.86573 -0.00019 -0.00041 0.02040 0.02041 1.88614 D31 -2.31171 0.00090 -0.00045 0.03135 0.03103 -2.28069 D32 -0.29161 -0.00001 -0.00074 0.02094 0.02028 -0.27133 D33 -0.09684 0.00137 -0.00136 0.08819 0.08706 -0.00978 D34 3.05208 0.00119 -0.00052 0.16162 0.16169 -3.06942 D35 3.04127 0.00074 -0.00221 0.04885 0.04625 3.08752 D36 -0.09300 0.00057 -0.00138 0.12228 0.12089 0.02789 D37 1.03238 -0.00067 0.00039 -0.07419 -0.07368 0.95870 D38 2.96815 -0.00034 0.00044 -0.06778 -0.06751 2.90064 D39 -3.04828 -0.00141 0.00081 -0.09835 -0.09730 3.13760 D40 -1.11251 -0.00108 0.00086 -0.09193 -0.09113 -1.20365 D41 -1.05253 -0.00069 0.00088 -0.09556 -0.09449 -1.14702 D42 0.88323 -0.00036 0.00093 -0.08915 -0.08832 0.79491 D43 -0.52858 -0.00104 0.00005 -0.10259 -0.10241 -0.63100 D44 1.61695 0.00003 0.00010 -0.09214 -0.09219 1.52476 D45 -2.66030 -0.00032 0.00018 -0.09398 -0.09370 -2.75400 D46 -0.32752 0.00110 -0.00044 0.11427 0.11366 -0.21386 D47 -2.25675 0.00144 -0.00067 0.11745 0.11695 -2.13980 Item Value Threshold Converged? Maximum Force 0.013858 0.000450 NO RMS Force 0.002456 0.000300 NO Maximum Displacement 0.222889 0.001800 NO RMS Displacement 0.059891 0.001200 NO Predicted change in Energy=-3.013477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.095612 -0.945209 -0.389217 2 6 0 -1.812736 -1.529121 -0.377734 3 6 0 -0.702235 -0.751175 -0.027879 4 6 0 -0.886365 0.593148 0.344056 5 6 0 -2.169944 1.147919 0.372361 6 6 0 -3.266528 0.382616 0.014039 7 1 0 0.769261 -2.315840 -0.410964 8 1 0 -3.951908 -1.530578 -0.721243 9 1 0 -1.675043 -2.557229 -0.708065 10 6 0 0.676738 -1.289235 -0.029142 11 6 0 0.312710 1.429198 0.692440 12 1 0 -2.309047 2.194639 0.635834 13 1 0 -4.252090 0.842057 -0.025722 14 1 0 0.736273 1.143002 1.677270 15 16 0 1.681327 -0.143470 -1.057315 16 8 0 1.350342 1.332048 -0.259820 17 8 0 3.076619 -0.477022 -0.787465 18 1 0 0.099551 2.516624 0.687800 19 1 0 1.089838 -1.338882 0.999891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409559 0.000000 3 C 2.428265 1.400290 0.000000 4 C 2.790162 2.425525 1.406927 0.000000 5 C 2.412063 2.802995 2.433295 1.398624 0.000000 6 C 1.398195 2.433462 2.804076 2.412138 1.384405 7 H 4.100774 2.699396 2.181795 3.431233 4.609788 8 H 1.089101 2.166577 3.413004 3.878483 3.397898 9 H 2.172162 1.088616 2.161212 3.413773 3.891063 10 C 3.805080 2.525182 1.480228 2.475062 3.768889 11 C 4.292371 3.796636 2.510578 1.502709 2.518957 12 H 3.395299 3.891019 3.420553 2.161928 1.088297 13 H 2.159604 3.420066 3.890999 3.395114 2.141811 14 H 4.828492 4.226196 2.926558 2.170888 3.185735 15 S 4.889610 3.819730 2.666535 3.016536 4.306269 16 O 4.996914 4.266761 2.933715 2.431768 3.581336 17 O 6.202761 5.018026 3.864178 4.258033 5.613560 18 H 4.832527 4.600028 3.439996 2.188595 2.668982 19 H 4.427481 3.218537 2.147844 2.840464 4.147788 6 7 8 9 10 6 C 0.000000 7 H 4.873386 0.000000 8 H 2.161180 4.796076 0.000000 9 H 3.420081 2.474098 2.497659 0.000000 10 C 4.283258 1.099211 4.686322 2.756741 0.000000 11 C 3.790318 3.930808 5.380125 4.669494 2.836032 12 H 2.141687 5.560232 4.291607 4.978782 4.636214 13 H 1.088117 5.944299 2.490634 4.319944 5.369895 14 H 4.400789 4.040469 5.905924 5.019559 2.971727 15 S 5.089778 2.443118 5.811226 4.148907 1.838238 16 O 4.721430 3.696970 6.043293 4.947762 2.716262 17 O 6.451117 2.974375 7.107360 5.187664 2.644650 18 H 4.042082 5.000850 5.897420 5.553522 3.915574 19 H 4.786793 1.745774 5.330877 3.470742 1.109966 11 12 13 14 15 11 C 0.000000 12 H 2.731797 0.000000 13 H 4.658100 2.458160 0.000000 14 H 1.109596 3.385927 5.279632 0.000000 15 S 2.721771 4.925098 6.102531 3.166400 0.000000 16 O 1.411707 3.864891 5.628689 2.040866 1.709591 17 O 3.669194 6.178102 7.485333 3.765185 1.459766 18 H 1.108131 2.430579 4.716997 1.808675 3.552963 19 H 2.891491 4.916373 5.860424 2.596843 2.451726 16 17 18 19 16 O 0.000000 17 O 2.555617 0.000000 18 H 1.966134 4.472277 0.000000 19 H 2.964557 2.807979 3.992868 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 -2.917856 -0.997465 -0.255014 2 6 0 -1.655651 -1.520812 0.091113 3 6 0 -0.587229 -0.647792 0.330116 4 6 0 -0.797198 0.741535 0.258497 5 6 0 -2.065591 1.248877 -0.041386 6 6 0 -3.118946 0.385740 -0.290418 7 1 0 0.897666 -2.220059 0.618716 8 1 0 -3.733574 -1.675312 -0.502537 9 1 0 -1.492338 -2.597052 0.102073 10 6 0 0.772582 -1.128870 0.662610 11 6 0 0.360117 1.671689 0.489941 12 1 0 -2.221526 2.322973 -0.121335 13 1 0 -4.084533 0.788960 -0.588838 14 1 0 0.650742 1.701378 1.560389 15 16 0 1.916618 -0.316947 -0.525279 16 8 0 1.508842 1.320612 -0.251741 17 8 0 3.261178 -0.521840 0.004902 18 1 0 0.165426 2.703171 0.134842 19 1 0 1.050718 -0.860505 1.703112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3387634 0.7059982 0.5773388 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 341.1150666210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004092 -0.000469 0.000320 Ang= -0.47 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) = -0.749041811096E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9978 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 0.009461903 -0.007429983 0.002014945 2 6 -0.009773782 0.005530945 -0.006761773 3 6 -0.001447002 -0.002354439 0.003353684 4 6 0.000612647 0.003825784 0.001687410 5 6 0.008685046 0.006904631 0.001339186 6 6 -0.009233623 -0.005853540 -0.008389687 7 1 -0.000492246 -0.001187930 -0.001493751 8 1 0.000346840 -0.000331713 0.001233553 9 1 -0.001307596 0.000017985 0.002165906 10 6 0.000716486 0.002086355 0.000435517 11 6 -0.002304905 -0.001084876 0.007629699 12 1 0.000605694 0.001145709 0.001800831 13 1 -0.001936772 -0.001099976 0.002089600 14 1 -0.001408102 0.000128258 0.001670087 15 16 0.002531975 0.001160151 0.001558906 16 8 0.006069958 -0.002241130 -0.012289853 17 8 -0.000036179 -0.000329686 0.000533718 18 1 -0.001220080 0.001873809 0.001349928 19 1 0.000129736 -0.000760353 0.000072094 ------------------------------------------------------------------- Cartesian Forces: Max 0.012289853 RMS 0.004154747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014446891 RMS 0.002494472 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.37D-03 DEPred=-3.01D-03 R= 4.56D-01 Trust test= 4.56D-01 RLast= 5.40D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00246 0.00258 0.00310 0.00438 Eigenvalues --- 0.01001 0.01143 0.01338 0.01451 0.01651 Eigenvalues --- 0.02290 0.04321 0.05857 0.06252 0.07089 Eigenvalues --- 0.07385 0.09117 0.09633 0.10904 0.12031 Eigenvalues --- 0.12775 0.14080 0.14870 0.15600 0.15839 Eigenvalues --- 0.15931 0.17795 0.19281 0.21625 0.22017 Eigenvalues --- 0.22254 0.22937 0.23712 0.24199 0.25242 Eigenvalues --- 0.30492 0.31245 0.31994 0.32187 0.32754 Eigenvalues --- 0.32847 0.33427 0.34488 0.34679 0.34893 Eigenvalues --- 0.36159 0.37090 0.41501 0.49396 0.67523 Eigenvalues --- 0.96641 RFO step: Lambda=-3.78605385D-03 EMin= 2.30226218D-03 Quartic linear search produced a step of -0.29110. Iteration 1 RMS(Cart)= 0.05870934 RMS(Int)= 0.00349191 Iteration 2 RMS(Cart)= 0.00351629 RMS(Int)= 0.00167658 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00167657 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66368 -0.01131 -0.00919 -0.01234 -0.02092 2.64276 R2 2.64221 0.00089 0.01002 -0.03519 -0.02514 2.61707 R3 2.05810 -0.00047 -0.00085 0.00235 0.00149 2.05960 R4 2.64616 0.00243 -0.00027 0.02282 0.02317 2.66933 R5 2.05719 -0.00084 -0.00103 0.00382 0.00278 2.05997 R6 2.65871 0.00302 0.00153 0.00435 0.00616 2.66487 R7 2.79723 0.00153 0.00240 -0.00140 0.00107 2.79829 R8 2.64302 0.00131 0.00482 -0.01254 -0.00834 2.63468 R9 2.83971 0.00178 0.00411 -0.01831 -0.01400 2.82571 R10 2.61615 0.01445 0.00297 0.05251 0.05486 2.67101 R11 2.05658 0.00146 -0.00023 0.00404 0.00381 2.06039 R12 2.05624 0.00121 0.00074 0.00207 0.00282 2.05906 R13 2.07721 0.00159 -0.00289 0.01376 0.01087 2.08808 R14 3.47377 0.00097 -0.00078 0.01354 0.01279 3.48655 R15 2.09753 0.00015 0.00142 -0.00360 -0.00218 2.09535 R16 2.09683 0.00091 0.00153 -0.00468 -0.00315 2.09369 R17 2.66774 0.01198 0.02006 -0.02187 -0.00205 2.66569 R18 2.09406 0.00207 0.00005 0.00409 0.00414 2.09821 R19 3.23066 -0.00170 0.00086 -0.01133 -0.01079 3.21987 R20 2.75856 0.00014 -0.00108 0.00677 0.00569 2.76425 A1 2.09706 0.00094 -0.00140 -0.00100 -0.00055 2.09651 A2 2.08910 -0.00074 0.00143 -0.00284 -0.00234 2.08676 A3 2.09699 -0.00019 -0.00009 0.00379 0.00275 2.09974 A4 2.08710 0.00283 0.00170 0.01188 0.00810 2.09520 A5 2.09887 -0.00236 0.00248 -0.01192 -0.01848 2.08039 A6 2.09461 -0.00031 -0.00378 0.01410 0.00070 2.09531 A7 2.08644 0.00187 0.00136 -0.00093 0.00242 2.08887 A8 2.13725 -0.00167 -0.00209 0.00097 -0.00196 2.13529 A9 2.05949 -0.00021 0.00073 -0.00005 -0.00046 2.05902 A10 2.09956 -0.00277 -0.00032 -0.01256 -0.01224 2.08732 A11 2.08113 -0.00025 0.00096 -0.00174 -0.00118 2.07995 A12 2.10242 0.00303 -0.00066 0.01432 0.01343 2.11585 A13 2.09721 -0.00211 -0.00452 0.00582 0.00102 2.09823 A14 2.09868 0.00011 0.00261 -0.01020 -0.00790 2.09078 A15 2.08645 0.00207 0.00216 0.00587 0.00771 2.09416 A16 2.09763 -0.00067 0.00127 0.00086 -0.00056 2.09707 A17 2.09574 -0.00068 0.00184 -0.00797 -0.00987 2.08587 A18 2.08689 0.00151 -0.00226 0.01688 0.01080 2.09769 A19 2.00226 -0.00087 0.00493 -0.02406 -0.01874 1.98351 A20 1.85774 0.00186 -0.00604 0.03462 0.02770 1.88544 A21 1.94140 -0.00038 -0.00049 -0.00239 -0.00295 1.93845 A22 1.91967 -0.00096 0.00779 -0.02851 -0.02024 1.89943 A23 1.82237 0.00035 -0.00254 0.00670 0.00403 1.82641 A24 1.92094 -0.00007 -0.00372 0.01311 0.00945 1.93038 A25 1.94643 -0.00057 -0.00163 0.00196 0.00054 1.94698 A26 1.97342 -0.00112 0.00051 -0.00605 -0.00628 1.96713 A27 1.97306 -0.00078 0.00103 -0.01159 -0.01047 1.96260 A28 1.87588 0.00144 -0.00174 0.01459 0.01276 1.88864 A29 1.90737 -0.00050 0.00034 -0.00462 -0.00442 1.90295 A30 1.77838 0.00182 0.00163 0.00712 0.00929 1.78767 A31 1.74288 0.00077 -0.00180 0.01480 0.01078 1.75366 A32 1.85099 -0.00019 0.00196 -0.00776 -0.00557 1.84542 A33 1.87133 0.00034 -0.00156 0.00837 0.00734 1.87867 A34 2.11339 -0.00049 -0.00236 0.00411 -0.00095 2.11244 D1 -0.05851 0.00177 0.04428 0.09110 0.13506 0.07655 D2 -3.12264 -0.00066 0.00623 -0.11832 -0.11002 3.05052 D3 3.07453 0.00197 0.03991 0.08404 0.12320 -3.08546 D4 0.01040 -0.00046 0.00186 -0.12538 -0.12188 -0.11148 D5 0.04794 -0.00128 -0.01247 -0.11817 -0.12996 -0.08202 D6 3.10715 0.00103 0.00935 0.02035 0.02891 3.13607 D7 -3.08506 -0.00148 -0.00810 -0.11104 -0.11798 3.08014 D8 -0.02585 0.00083 0.01371 0.02748 0.04089 0.01504 D9 0.03114 -0.00103 -0.03791 -0.04334 -0.08093 -0.04979 D10 -3.11292 -0.00076 -0.03554 -0.04724 -0.08243 3.08784 D11 3.09546 0.00130 -0.00015 0.16440 0.16540 -3.02232 D12 -0.04860 0.00156 0.00223 0.16050 0.16390 0.11531 D13 0.00663 -0.00017 -0.00002 0.02216 0.02238 0.02902 D14 -3.12104 -0.00040 0.00082 0.02024 0.02121 -3.09983 D15 -3.13260 -0.00042 -0.00230 0.02588 0.02382 -3.10878 D16 0.02290 -0.00065 -0.00146 0.02397 0.02265 0.04556 D17 0.09081 -0.00007 -0.01818 0.05858 0.04057 0.13137 D18 2.21811 -0.00049 -0.00956 0.03223 0.02277 2.24089 D19 -1.97257 0.00036 -0.01792 0.06817 0.05015 -1.92241 D20 -3.05321 0.00020 -0.01584 0.05473 0.03909 -3.01412 D21 -0.92591 -0.00022 -0.00722 0.02839 0.02130 -0.90461 D22 1.16660 0.00062 -0.01558 0.06433 0.04868 1.21528 D23 -0.01760 0.00083 0.03163 -0.04845 -0.01694 -0.03453 D24 -3.11459 -0.00080 0.01966 -0.08748 -0.06780 3.10079 D25 3.10991 0.00104 0.03079 -0.04664 -0.01586 3.09405 D26 0.01292 -0.00060 0.01883 -0.08567 -0.06673 -0.05381 D27 -1.26939 -0.00117 -0.00678 0.00906 0.00224 -1.26715 D28 0.84697 -0.00053 -0.00987 0.02516 0.01474 0.86171 D29 2.85633 0.00052 -0.00674 0.02243 0.01545 2.87178 D30 1.88614 -0.00135 -0.00594 0.00736 0.00126 1.88740 D31 -2.28069 -0.00071 -0.00903 0.02346 0.01376 -2.26693 D32 -0.27133 0.00034 -0.00590 0.02073 0.01447 -0.25685 D33 -0.00978 0.00002 -0.02534 0.09640 0.07107 0.06128 D34 -3.06942 -0.00217 -0.04707 -0.04025 -0.08791 3.12586 D35 3.08752 0.00159 -0.01346 0.13474 0.12163 -3.07403 D36 0.02789 -0.00059 -0.03519 -0.00191 -0.03734 -0.00945 D37 0.95870 -0.00039 0.02145 -0.11442 -0.09289 0.86581 D38 2.90064 0.00021 0.01965 -0.10210 -0.08257 2.81806 D39 3.13760 -0.00084 0.02832 -0.13898 -0.11066 3.02694 D40 -1.20365 -0.00024 0.02653 -0.12666 -0.10035 -1.30399 D41 -1.14702 -0.00100 0.02751 -0.13964 -0.11205 -1.25907 D42 0.79491 -0.00040 0.02571 -0.12732 -0.10173 0.69319 D43 -0.63100 -0.00091 0.02981 -0.14408 -0.11435 -0.74535 D44 1.52476 -0.00134 0.02684 -0.13509 -0.10865 1.41612 D45 -2.75400 -0.00055 0.02728 -0.13156 -0.10442 -2.85841 D46 -0.21386 0.00152 -0.03309 0.17285 0.13947 -0.07439 D47 -2.13980 0.00132 -0.03404 0.17293 0.13897 -2.00083 Item Value Threshold Converged? Maximum Force 0.014447 0.000450 NO RMS Force 0.002494 0.000300 NO Maximum Displacement 0.323542 0.001800 NO RMS Displacement 0.058136 0.001200 NO Predicted change in Energy=-2.950988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106325 -0.948050 -0.382794 2 6 0 -1.823057 -1.499805 -0.450339 3 6 0 -0.701181 -0.729556 -0.071649 4 6 0 -0.875935 0.614916 0.316276 5 6 0 -2.158955 1.159131 0.355141 6 6 0 -3.273718 0.381196 -0.032060 7 1 0 0.745715 -2.295923 -0.495046 8 1 0 -3.970684 -1.565624 -0.626410 9 1 0 -1.712529 -2.566920 -0.643583 10 6 0 0.672214 -1.283079 -0.059508 11 6 0 0.325062 1.435461 0.663031 12 1 0 -2.301683 2.186507 0.691161 13 1 0 -4.277706 0.802232 0.012449 14 1 0 0.754860 1.135596 1.639179 15 16 0 1.756540 -0.141273 -1.021048 16 8 0 1.341938 1.351081 -0.310981 17 8 0 3.125670 -0.459610 -0.616254 18 1 0 0.103726 2.523303 0.683726 19 1 0 1.047200 -1.396093 0.977834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398489 0.000000 3 C 2.435008 1.412549 0.000000 4 C 2.811796 2.440653 1.410188 0.000000 5 C 2.425339 2.798494 2.423715 1.394210 0.000000 6 C 1.384893 2.411958 2.802371 2.434200 1.413437 7 H 4.082594 2.689683 2.174001 3.429428 4.593183 8 H 1.089892 2.155837 3.420002 3.901395 3.416152 9 H 2.152073 1.090089 2.173900 3.427142 3.883324 10 C 3.807114 2.534975 1.480794 2.477976 3.761894 11 C 4.306888 3.803919 2.506039 1.495301 2.518232 12 H 3.409732 3.888574 3.412757 2.154807 1.090313 13 H 2.142857 3.396888 3.891655 3.420445 2.175757 14 H 4.831015 4.237580 2.919894 2.163486 3.184278 15 S 4.970484 3.871025 2.699598 3.047980 4.349259 16 O 5.007814 4.261944 2.925862 2.419576 3.568868 17 O 6.255464 5.059588 3.874823 4.247006 5.611702 18 H 4.846873 4.602608 3.435049 2.176395 2.662454 19 H 4.393611 3.207618 2.145349 2.860116 4.146848 6 7 8 9 10 6 C 0.000000 7 H 4.851512 0.000000 8 H 2.151540 4.774412 0.000000 9 H 3.391557 2.477593 2.470253 0.000000 10 C 4.282633 1.104966 4.685906 2.770631 0.000000 11 C 3.813901 3.929545 5.396536 4.677401 2.834262 12 H 2.174178 5.548505 4.312777 4.972295 4.630939 13 H 1.089607 5.923755 2.471669 4.285055 5.371723 14 H 4.426240 4.041079 5.895782 5.000764 2.956747 15 S 5.153113 2.437409 5.914864 4.249787 1.845005 16 O 4.724696 3.700000 6.068823 4.979069 2.729573 17 O 6.480772 3.008475 7.182033 5.277279 2.647170 18 H 4.063016 5.002659 5.919172 5.565151 3.919709 19 H 4.780060 1.752131 5.270816 3.408216 1.108812 11 12 13 14 15 11 C 0.000000 12 H 2.732151 0.000000 13 H 4.691450 2.506299 0.000000 14 H 1.107931 3.368325 5.299444 0.000000 15 S 2.715022 4.981907 6.194388 3.116178 0.000000 16 O 1.410623 3.870168 5.655638 2.047979 1.703880 17 O 3.615422 6.177979 7.536411 3.640385 1.462776 18 H 1.110323 2.428884 4.754960 1.806266 3.569035 19 H 2.939096 4.912456 5.841166 2.632923 2.464399 16 17 18 19 16 O 0.000000 17 O 2.559979 0.000000 18 H 1.974010 4.440705 0.000000 19 H 3.048750 2.781753 4.042067 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 -2.958405 -0.976201 -0.217320 2 6 0 -1.686418 -1.507699 0.017908 3 6 0 -0.598134 -0.646986 0.282682 4 6 0 -0.788282 0.749914 0.248824 5 6 0 -2.057022 1.265991 -0.011527 6 6 0 -3.137454 0.395572 -0.281422 7 1 0 0.855825 -2.250288 0.486903 8 1 0 -3.802634 -1.648703 -0.368592 9 1 0 -1.576076 -2.584015 0.150811 10 6 0 0.754643 -1.156240 0.604249 11 6 0 0.383110 1.650709 0.477594 12 1 0 -2.215800 2.344627 -0.000730 13 1 0 -4.131907 0.798820 -0.470355 14 1 0 0.697322 1.647931 1.540033 15 16 0 1.959857 -0.323084 -0.517069 16 8 0 1.498879 1.304513 -0.313016 17 8 0 3.269877 -0.494804 0.110681 18 1 0 0.181982 2.696138 0.162250 19 1 0 1.011294 -0.963191 1.665534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3733662 0.6964516 0.5705112 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 340.7392950799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003069 0.000612 0.002464 Ang= -0.46 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) = -0.750747228458E-01 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9978 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 0.003391765 -0.007012870 -0.008643109 2 6 0.009192442 -0.000230790 0.015407735 3 6 -0.008036103 -0.006436550 -0.005743979 4 6 -0.005347429 -0.003367863 -0.003081864 5 6 -0.011489204 -0.003233707 -0.004734078 6 6 0.005555667 0.014529531 0.012777115 7 1 0.000103751 0.000657596 -0.000184388 8 1 -0.000145190 -0.000077971 -0.000551829 9 1 0.001654262 0.002207609 -0.004753963 10 6 -0.000151701 -0.000310867 -0.002817874 11 6 -0.001448518 0.002944359 0.010513761 12 1 -0.001199686 -0.000504509 -0.001618256 13 1 0.001279928 0.002117196 -0.000730001 14 1 -0.000221054 0.000044545 0.002171778 15 16 0.002751788 -0.000318506 0.003484089 16 8 0.005805028 -0.002185047 -0.012123988 17 8 -0.002701486 -0.000259175 0.000068204 18 1 0.000292622 0.001452955 0.000795702 19 1 0.000713120 -0.000015938 -0.000235058 ------------------------------------------------------------------- Cartesian Forces: Max 0.015407735 RMS 0.005311415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013679470 RMS 0.002868939 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.71D-04 DEPred=-2.95D-03 R= 5.78D-02 Trust test= 5.78D-02 RLast= 5.96D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00258 0.00288 0.00350 0.00714 Eigenvalues --- 0.01047 0.01200 0.01334 0.01534 0.01651 Eigenvalues --- 0.02916 0.04398 0.05842 0.06294 0.06972 Eigenvalues --- 0.07349 0.09311 0.09753 0.10883 0.11954 Eigenvalues --- 0.12327 0.13954 0.14879 0.15557 0.15806 Eigenvalues --- 0.15841 0.17837 0.18799 0.20676 0.21874 Eigenvalues --- 0.22060 0.22860 0.23202 0.23803 0.25368 Eigenvalues --- 0.27421 0.31669 0.32019 0.32407 0.32753 Eigenvalues --- 0.32806 0.33714 0.34104 0.34692 0.34786 Eigenvalues --- 0.36628 0.36787 0.42872 0.52465 0.66895 Eigenvalues --- 0.96588 RFO step: Lambda=-2.94906111D-03 EMin= 2.41148902D-03 Quartic linear search produced a step of -0.48253. Iteration 1 RMS(Cart)= 0.04657991 RMS(Int)= 0.00262626 Iteration 2 RMS(Cart)= 0.00263306 RMS(Int)= 0.00058357 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00058356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64276 0.00127 0.01009 -0.03781 -0.02748 2.61528 R2 2.61707 0.01143 0.01213 0.00961 0.02131 2.63838 R3 2.05960 0.00028 -0.00072 -0.00081 -0.00153 2.05806 R4 2.66933 -0.01287 -0.01118 -0.00922 -0.01974 2.64959 R5 2.05997 -0.00115 -0.00134 -0.00188 -0.00323 2.05674 R6 2.66487 0.00283 -0.00297 0.01038 0.00788 2.67275 R7 2.79829 0.00019 -0.00052 0.00455 0.00400 2.80230 R8 2.63468 0.00323 0.00402 0.00726 0.01104 2.64572 R9 2.82571 0.00667 0.00675 0.00852 0.01535 2.84106 R10 2.67101 -0.01368 -0.02647 0.03722 0.01009 2.68110 R11 2.06039 -0.00082 -0.00184 0.00342 0.00158 2.06197 R12 2.05906 -0.00039 -0.00136 0.00068 -0.00068 2.05838 R13 2.08808 -0.00052 -0.00525 0.00548 0.00024 2.08832 R14 3.48655 -0.00192 -0.00617 0.00198 -0.00419 3.48236 R15 2.09535 0.00002 0.00105 -0.00089 0.00017 2.09552 R16 2.09369 0.00182 0.00152 0.00312 0.00464 2.09832 R17 2.66569 0.01172 0.00099 0.07427 0.07523 2.74092 R18 2.09821 0.00138 -0.00200 0.00633 0.00433 2.10254 R19 3.21987 -0.00130 0.00521 -0.04798 -0.04282 3.17705 R20 2.76425 -0.00245 -0.00274 0.00263 -0.00012 2.76413 A1 2.09651 0.00060 0.00027 0.00085 -0.00050 2.09601 A2 2.08676 -0.00036 0.00113 0.00095 0.00212 2.08888 A3 2.09974 -0.00023 -0.00133 -0.00083 -0.00212 2.09762 A4 2.09520 -0.00072 -0.00391 0.01584 0.01067 2.10587 A5 2.08039 0.00187 0.00892 -0.00405 0.00361 2.08400 A6 2.09531 -0.00053 -0.00034 -0.00067 -0.00228 2.09303 A7 2.08887 0.00057 -0.00117 0.00402 0.00306 2.09193 A8 2.13529 -0.00264 0.00095 -0.01049 -0.00960 2.12569 A9 2.05902 0.00207 0.00022 0.00645 0.00647 2.06549 A10 2.08732 0.00185 0.00591 -0.00707 -0.00208 2.08524 A11 2.07995 -0.00204 0.00057 -0.00485 -0.00401 2.07594 A12 2.11585 0.00018 -0.00648 0.01157 0.00529 2.12114 A13 2.09823 -0.00092 -0.00049 -0.00651 -0.00935 2.08888 A14 2.09078 0.00196 0.00381 0.00259 0.00680 2.09758 A15 2.09416 -0.00104 -0.00372 0.00341 0.00008 2.09424 A16 2.09707 -0.00121 0.00027 0.00017 -0.00339 2.09369 A17 2.08587 0.00283 0.00476 0.00237 0.00627 2.09215 A18 2.09769 -0.00147 -0.00521 0.00288 -0.00320 2.09449 A19 1.98351 -0.00012 0.00904 -0.01024 -0.00111 1.98241 A20 1.88544 0.00120 -0.01337 0.02912 0.01583 1.90127 A21 1.93845 0.00010 0.00142 -0.00326 -0.00181 1.93664 A22 1.89943 -0.00080 0.00976 -0.01630 -0.00685 1.89259 A23 1.82641 0.00019 -0.00195 0.00095 -0.00102 1.82539 A24 1.93038 -0.00067 -0.00456 -0.00195 -0.00626 1.92413 A25 1.94698 0.00028 -0.00026 0.00217 0.00174 1.94872 A26 1.96713 -0.00232 0.00303 -0.01887 -0.01548 1.95165 A27 1.96260 0.00079 0.00505 -0.00107 0.00403 1.96662 A28 1.88864 0.00114 -0.00616 0.01370 0.00752 1.89615 A29 1.90295 -0.00082 0.00213 -0.00564 -0.00346 1.89949 A30 1.78767 0.00100 -0.00448 0.01091 0.00625 1.79392 A31 1.75366 0.00164 -0.00520 0.02044 0.01582 1.76947 A32 1.84542 -0.00131 0.00269 -0.00738 -0.00475 1.84067 A33 1.87867 0.00034 -0.00354 0.00740 0.00390 1.88257 A34 2.11244 -0.00028 0.00046 -0.00215 -0.00114 2.11130 D1 0.07655 -0.00233 -0.06517 -0.04654 -0.11178 -0.03523 D2 3.05052 0.00185 0.05309 0.02867 0.08140 3.13192 D3 -3.08546 -0.00191 -0.05945 0.00737 -0.05197 -3.13742 D4 -0.11148 0.00227 0.05881 0.08259 0.14121 0.02973 D5 -0.08202 0.00216 0.06271 0.11866 0.18123 0.09921 D6 3.13607 -0.00009 -0.01395 0.03741 0.02359 -3.12353 D7 3.08014 0.00174 0.05693 0.06431 0.12107 -3.08198 D8 0.01504 -0.00051 -0.01973 -0.01694 -0.03658 -0.02154 D9 -0.04979 0.00160 0.03905 -0.01113 0.02800 -0.02179 D10 3.08784 0.00210 0.03977 -0.02088 0.01898 3.10682 D11 -3.02232 -0.00285 -0.07981 -0.08668 -0.16676 3.09411 D12 0.11531 -0.00234 -0.07909 -0.09643 -0.17577 -0.06047 D13 0.02902 -0.00079 -0.01080 -0.00425 -0.01503 0.01398 D14 -3.09983 -0.00081 -0.01023 0.02669 0.01628 -3.08356 D15 -3.10878 -0.00126 -0.01150 0.00511 -0.00629 -3.11507 D16 0.04556 -0.00128 -0.01093 0.03605 0.02502 0.07058 D17 0.13137 -0.00022 -0.01957 0.02900 0.00924 0.14062 D18 2.24089 -0.00047 -0.01099 0.02233 0.01106 2.25194 D19 -1.92241 -0.00046 -0.02420 0.03686 0.01253 -1.90988 D20 -3.01412 0.00027 -0.01886 0.01941 0.00035 -3.01377 D21 -0.90461 0.00002 -0.01028 0.01273 0.00217 -0.90244 D22 1.21528 0.00003 -0.02349 0.02726 0.00364 1.21891 D23 -0.03453 0.00061 0.00817 0.07552 0.08401 0.04948 D24 3.10079 0.00075 0.03272 -0.01816 0.01461 3.11540 D25 3.09405 0.00062 0.00765 0.04381 0.05179 -3.13735 D26 -0.05381 0.00075 0.03220 -0.04987 -0.01761 -0.07142 D27 -1.26715 -0.00063 -0.00108 -0.01752 -0.01855 -1.28571 D28 0.86171 -0.00061 -0.00711 -0.01175 -0.01870 0.84301 D29 2.87178 -0.00034 -0.00746 -0.01097 -0.01830 2.85348 D30 1.88740 -0.00066 -0.00061 0.01408 0.01349 1.90088 D31 -2.26693 -0.00065 -0.00664 0.01985 0.01334 -2.25358 D32 -0.25685 -0.00037 -0.00698 0.02063 0.01374 -0.24311 D33 0.06128 -0.00143 -0.03429 -0.13378 -0.16766 -0.10638 D34 3.12586 0.00102 0.04242 -0.05200 -0.00939 3.11648 D35 -3.07403 -0.00158 -0.05869 -0.03991 -0.09842 3.11073 D36 -0.00945 0.00088 0.01802 0.04187 0.05985 0.05040 D37 0.86581 -0.00042 0.04482 -0.09574 -0.05128 0.81453 D38 2.81806 0.00016 0.03984 -0.08230 -0.04257 2.77549 D39 3.02694 -0.00032 0.05340 -0.10009 -0.04696 2.97998 D40 -1.30399 0.00027 0.04842 -0.08664 -0.03824 -1.34224 D41 -1.25907 -0.00091 0.05407 -0.10926 -0.05536 -1.31443 D42 0.69319 -0.00032 0.04909 -0.09582 -0.04665 0.64654 D43 -0.74535 -0.00056 0.05518 -0.10642 -0.05101 -0.79637 D44 1.41612 -0.00094 0.05243 -0.10649 -0.05386 1.36225 D45 -2.85841 -0.00095 0.05038 -0.10230 -0.05179 -2.91020 D46 -0.07439 0.00114 -0.06730 0.14318 0.07605 0.00166 D47 -2.00083 0.00180 -0.06706 0.14059 0.07346 -1.92737 Item Value Threshold Converged? Maximum Force 0.013679 0.000450 NO RMS Force 0.002869 0.000300 NO Maximum Displacement 0.237279 0.001800 NO RMS Displacement 0.046511 0.001200 NO Predicted change in Energy=-2.809850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.096370 -0.955396 -0.391586 2 6 0 -1.822236 -1.494419 -0.428352 3 6 0 -0.709422 -0.724639 -0.060954 4 6 0 -0.883357 0.624418 0.326595 5 6 0 -2.171390 1.172422 0.355042 6 6 0 -3.290166 0.353478 0.054049 7 1 0 0.726258 -2.302698 -0.485324 8 1 0 -3.949923 -1.568825 -0.676628 9 1 0 -1.685068 -2.518928 -0.769146 10 6 0 0.661718 -1.289321 -0.049289 11 6 0 0.330656 1.452639 0.643636 12 1 0 -2.321476 2.204546 0.675668 13 1 0 -4.296353 0.768402 0.097471 14 1 0 0.775098 1.170653 1.621341 15 16 0 1.776298 -0.172937 -1.001789 16 8 0 1.349534 1.330214 -0.381376 17 8 0 3.128263 -0.482665 -0.537256 18 1 0 0.115952 2.544333 0.648199 19 1 0 1.033133 -1.407790 0.988823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383949 0.000000 3 C 2.420761 1.402105 0.000000 4 C 2.812299 2.437398 1.414356 0.000000 5 C 2.437345 2.801366 2.430893 1.400053 0.000000 6 C 1.396172 2.408786 2.799249 2.437298 1.418776 7 H 4.054195 2.674207 2.175210 3.437743 4.602069 8 H 1.089081 2.143415 3.404783 3.901359 3.426654 9 H 2.139851 1.088382 2.161688 3.424035 3.889264 10 C 3.788390 2.521068 1.482912 2.488160 3.774938 11 C 4.314490 3.803847 2.513712 1.503427 2.534175 12 H 3.424138 3.892357 3.423661 2.164912 1.091149 13 H 2.156528 3.393833 3.888488 3.423708 2.178312 14 H 4.853888 4.248528 2.937013 2.173755 3.207072 15 S 4.972674 3.876157 2.714471 3.078010 4.385798 16 O 4.999018 4.247456 2.926498 2.446461 3.600572 17 O 6.244258 5.054003 3.874693 4.250290 5.623329 18 H 4.862949 4.607283 3.445333 2.188178 2.683284 19 H 4.377555 3.188891 2.145979 2.870775 4.162708 6 7 8 9 10 6 C 0.000000 7 H 4.845395 0.000000 8 H 2.159727 4.737281 0.000000 9 H 3.391859 2.437581 2.457809 0.000000 10 C 4.280987 1.105091 4.662500 2.745457 0.000000 11 C 3.829637 3.941270 5.403305 4.672520 2.847471 12 H 2.179730 5.563437 4.326532 4.980333 4.651034 13 H 1.089248 5.915905 2.486338 4.286768 5.370124 14 H 4.432894 4.062584 5.925473 5.037842 2.975790 15 S 5.202015 2.430062 5.902867 4.187941 1.842786 16 O 4.761347 3.687455 6.047797 4.916815 2.728614 17 O 6.499616 3.014108 7.162394 5.231472 2.640578 18 H 4.093226 5.015083 5.933345 5.557801 3.934622 19 H 4.760964 1.751611 5.256473 3.422528 1.108900 11 12 13 14 15 11 C 0.000000 12 H 2.756845 0.000000 13 H 4.709107 2.509375 0.000000 14 H 1.110385 3.398824 5.310707 0.000000 15 S 2.727600 5.025738 6.242723 3.112627 0.000000 16 O 1.450431 3.918943 5.693942 2.089573 1.681221 17 O 3.600905 6.196124 7.555989 3.595885 1.462714 18 H 1.112616 2.461152 4.788076 1.807893 3.586470 19 H 2.965583 4.939680 5.825268 2.667401 2.457579 16 17 18 19 16 O 0.000000 17 O 2.544544 0.000000 18 H 2.013910 4.431934 0.000000 19 H 3.078022 2.752152 4.071427 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 -2.943610 -0.993805 -0.238869 2 6 0 -1.680930 -1.499929 0.015673 3 6 0 -0.604502 -0.639440 0.274050 4 6 0 -0.800893 0.760998 0.249449 5 6 0 -2.076344 1.273197 -0.017053 6 6 0 -3.166699 0.383854 -0.199038 7 1 0 0.846655 -2.248483 0.465525 8 1 0 -3.769223 -1.676801 -0.433744 9 1 0 -1.521625 -2.576297 -0.009440 10 6 0 0.748894 -1.155082 0.592578 11 6 0 0.382477 1.665342 0.454605 12 1 0 -2.246160 2.351049 -0.014720 13 1 0 -4.165577 0.777224 -0.383332 14 1 0 0.712614 1.673986 1.514742 15 16 0 1.977204 -0.328703 -0.504787 16 8 0 1.506107 1.280159 -0.377765 17 8 0 3.265329 -0.473885 0.172847 18 1 0 0.184060 2.711414 0.131683 19 1 0 1.002124 -0.973846 1.656856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3791066 0.6928718 0.5679034 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 340.3911587643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002391 0.000479 -0.001214 Ang= 0.31 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) = -0.758603217714E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9978 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 -0.011049623 0.004576011 0.006035983 2 6 0.013801658 -0.005363695 -0.003806080 3 6 0.001777902 0.002174874 0.002559202 4 6 -0.001213383 -0.000383086 -0.005807311 5 6 -0.011770221 -0.012884953 0.004744313 6 6 0.012585968 0.015133018 -0.004002170 7 1 -0.000119606 0.000536345 -0.000050155 8 1 -0.001206620 0.000284976 -0.000343828 9 1 0.000999755 -0.001289275 0.000793481 10 6 -0.001191797 0.000568155 -0.001587893 11 6 0.005877813 -0.000881472 -0.003540496 12 1 -0.000540959 -0.001537236 -0.002443957 13 1 0.001474768 0.000360144 0.001516637 14 1 0.000442882 0.000093237 -0.002310948 15 16 0.003957127 -0.002655074 0.000050178 16 8 -0.014816732 0.004723827 0.008964361 17 8 -0.001472573 -0.001294439 0.000473080 18 1 0.001999882 -0.002062461 -0.001254797 19 1 0.000463760 -0.000098895 0.000010401 ------------------------------------------------------------------- Cartesian Forces: Max 0.015133018 RMS 0.005345420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019081105 RMS 0.003088293 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.86D-04 DEPred=-2.81D-03 R= 2.80D-01 Trust test= 2.80D-01 RLast= 5.00D-01 DXMaxT set to 1.20D+00 ITU= 0 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00246 0.00263 0.00360 0.00993 Eigenvalues --- 0.01135 0.01320 0.01418 0.01635 0.01949 Eigenvalues --- 0.02499 0.04122 0.05863 0.06231 0.06907 Eigenvalues --- 0.07333 0.09445 0.09823 0.10702 0.11875 Eigenvalues --- 0.12708 0.14421 0.14887 0.15589 0.15802 Eigenvalues --- 0.15949 0.17734 0.19339 0.21550 0.22051 Eigenvalues --- 0.22206 0.23062 0.23717 0.24156 0.25475 Eigenvalues --- 0.29827 0.31355 0.32153 0.32224 0.32753 Eigenvalues --- 0.32843 0.33682 0.34661 0.34703 0.35043 Eigenvalues --- 0.35970 0.37147 0.40542 0.48750 0.67005 Eigenvalues --- 0.96624 RFO step: Lambda=-3.76150178D-03 EMin= 2.40671462D-03 Quartic linear search produced a step of -0.40833. Iteration 1 RMS(Cart)= 0.03114715 RMS(Int)= 0.00133734 Iteration 2 RMS(Cart)= 0.00136212 RMS(Int)= 0.00091070 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00091070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61528 0.01427 0.01122 0.05249 0.06336 2.67864 R2 2.63838 0.00108 -0.00870 0.01936 0.01094 2.64932 R3 2.05806 0.00088 0.00063 -0.00103 -0.00040 2.05766 R4 2.64959 -0.00196 0.00806 -0.03672 -0.02930 2.62029 R5 2.05674 0.00109 0.00132 -0.00479 -0.00347 2.05327 R6 2.67275 -0.00267 -0.00322 -0.00249 -0.00619 2.66655 R7 2.80230 -0.00207 -0.00163 -0.00259 -0.00412 2.79817 R8 2.64572 -0.00216 -0.00451 0.01360 0.00944 2.65516 R9 2.84106 -0.00247 -0.00627 0.01795 0.01141 2.85248 R10 2.68110 -0.01908 -0.00412 -0.07061 -0.07407 2.60702 R11 2.06197 -0.00210 -0.00065 -0.00259 -0.00324 2.05873 R12 2.05838 -0.00116 0.00028 -0.00865 -0.00837 2.05001 R13 2.08832 -0.00048 -0.00010 -0.00122 -0.00131 2.08701 R14 3.48236 -0.00211 0.00171 -0.02283 -0.02111 3.46125 R15 2.09552 0.00018 -0.00007 0.00069 0.00062 2.09614 R16 2.09832 -0.00188 -0.00189 -0.00058 -0.00247 2.09585 R17 2.74092 -0.01365 -0.03072 0.00067 -0.02991 2.71100 R18 2.10254 -0.00241 -0.00177 0.00085 -0.00092 2.10162 R19 3.17705 0.00388 0.01748 -0.01286 0.00481 3.18186 R20 2.76413 -0.00094 0.00005 -0.00640 -0.00636 2.75777 A1 2.09601 -0.00055 0.00020 0.01124 0.01146 2.10747 A2 2.08888 0.00122 -0.00087 0.00658 0.00579 2.09467 A3 2.09762 -0.00063 0.00087 -0.01752 -0.01659 2.08103 A4 2.10587 -0.00452 -0.00436 -0.01687 -0.02057 2.08530 A5 2.08400 0.00326 -0.00147 0.01093 0.01166 2.09566 A6 2.09303 0.00127 0.00093 0.00282 0.00586 2.09889 A7 2.09193 -0.00180 -0.00125 -0.00317 -0.00544 2.08649 A8 2.12569 0.00077 0.00392 -0.00249 0.00177 2.12746 A9 2.06549 0.00103 -0.00264 0.00535 0.00315 2.06865 A10 2.08524 0.00303 0.00085 0.01406 0.01515 2.10039 A11 2.07594 -0.00028 0.00164 -0.01493 -0.01373 2.06221 A12 2.12114 -0.00273 -0.00216 0.00128 -0.00075 2.12039 A13 2.08888 0.00352 0.00382 0.00984 0.01276 2.10164 A14 2.09758 -0.00068 -0.00278 0.00932 0.00415 2.10173 A15 2.09424 -0.00270 -0.00003 -0.01296 -0.01539 2.07885 A16 2.09369 0.00053 0.00138 -0.00793 -0.00942 2.08427 A17 2.09215 0.00116 -0.00256 0.01314 0.00619 2.09834 A18 2.09449 -0.00154 0.00131 0.00379 0.00073 2.09522 A19 1.98241 0.00046 0.00045 0.00229 0.00242 1.98483 A20 1.90127 -0.00109 -0.00646 0.01738 0.01103 1.91230 A21 1.93664 0.00041 0.00074 -0.00039 0.00058 1.93722 A22 1.89259 0.00060 0.00280 -0.00155 0.00150 1.89409 A23 1.82539 -0.00009 0.00042 -0.00048 -0.00006 1.82533 A24 1.92413 -0.00025 0.00256 -0.01910 -0.01693 1.90720 A25 1.94872 0.00108 -0.00071 0.01369 0.01315 1.96186 A26 1.95165 0.00014 0.00632 -0.03085 -0.02519 1.92646 A27 1.96662 0.00093 -0.00164 0.01542 0.01355 1.98018 A28 1.89615 -0.00075 -0.00307 0.01435 0.01157 1.90772 A29 1.89949 0.00021 0.00141 0.00058 0.00180 1.90129 A30 1.79392 -0.00188 -0.00255 -0.01479 -0.01706 1.77686 A31 1.76947 -0.00208 -0.00646 -0.00353 -0.01048 1.75900 A32 1.84067 -0.00164 0.00194 -0.00955 -0.00750 1.83317 A33 1.88257 0.00193 -0.00159 0.01075 0.00892 1.89149 A34 2.11130 0.00202 0.00047 0.00497 0.00500 2.11631 D1 -0.03523 0.00114 0.04564 -0.00798 0.03761 0.00238 D2 3.13192 0.00048 -0.03324 0.13315 0.09948 -3.05178 D3 -3.13742 -0.00003 0.02122 -0.01655 0.00457 -3.13285 D4 0.02973 -0.00069 -0.05766 0.12458 0.06645 0.09617 D5 0.09921 -0.00231 -0.07400 -0.05906 -0.13293 -0.03372 D6 -3.12353 -0.00030 -0.00963 0.06862 0.05918 -3.06435 D7 -3.08198 -0.00109 -0.04943 -0.04989 -0.09965 3.10156 D8 -0.02154 0.00092 0.01494 0.07779 0.09247 0.07093 D9 -0.02179 0.00015 -0.01143 0.05170 0.03938 0.01759 D10 3.10682 0.00012 -0.00775 0.02345 0.01489 3.12171 D11 3.09411 0.00084 0.06809 -0.09004 -0.02252 3.07159 D12 -0.06047 0.00081 0.07177 -0.11830 -0.04702 -0.10748 D13 0.01398 0.00029 0.00614 -0.02618 -0.02072 -0.00674 D14 -3.08356 -0.00014 -0.00665 -0.03651 -0.04351 -3.12706 D15 -3.11507 0.00032 0.00257 0.00116 0.00295 -3.11212 D16 0.07058 -0.00011 -0.01022 -0.00916 -0.01983 0.05075 D17 0.14062 0.00039 -0.00377 0.02670 0.02318 0.16380 D18 2.25194 0.00068 -0.00452 0.03866 0.03474 2.28668 D19 -1.90988 -0.00008 -0.00512 0.02608 0.02126 -1.88862 D20 -3.01377 0.00034 -0.00014 -0.00120 -0.00114 -3.01491 D21 -0.90244 0.00063 -0.00089 0.01076 0.01042 -0.89202 D22 1.21891 -0.00013 -0.00149 -0.00182 -0.00306 1.21586 D23 0.04948 -0.00130 -0.03430 -0.03896 -0.07443 -0.02496 D24 3.11540 0.00067 -0.00597 0.05478 0.04875 -3.11903 D25 -3.13735 -0.00079 -0.02115 -0.02876 -0.05120 3.09464 D26 -0.07142 0.00119 0.00719 0.06498 0.07199 0.00057 D27 -1.28571 0.00115 0.00758 0.02739 0.03487 -1.25083 D28 0.84301 0.00106 0.00763 0.03368 0.04100 0.88401 D29 2.85348 -0.00063 0.00747 0.00487 0.01185 2.86534 D30 1.90088 0.00056 -0.00551 0.01652 0.01140 1.91229 D31 -2.25358 0.00047 -0.00545 0.02280 0.01753 -2.23605 D32 -0.24311 -0.00122 -0.00561 -0.00600 -0.01162 -0.25473 D33 -0.10638 0.00239 0.06846 0.08352 0.15107 0.04469 D34 3.11648 0.00025 0.00383 -0.04477 -0.04095 3.07553 D35 3.11073 0.00033 0.04019 -0.01102 0.02865 3.13938 D36 0.05040 -0.00181 -0.02444 -0.13931 -0.16337 -0.11297 D37 0.81453 -0.00091 0.02094 -0.05430 -0.03292 0.78160 D38 2.77549 -0.00014 0.01738 -0.04710 -0.02961 2.74588 D39 2.97998 -0.00065 0.01917 -0.04144 -0.02184 2.95814 D40 -1.34224 0.00012 0.01562 -0.03424 -0.01853 -1.36076 D41 -1.31443 -0.00055 0.02261 -0.05296 -0.02996 -1.34439 D42 0.64654 0.00021 0.01905 -0.04577 -0.02664 0.61989 D43 -0.79637 -0.00093 0.02083 -0.09859 -0.07768 -0.87405 D44 1.36225 0.00001 0.02199 -0.09181 -0.06996 1.29229 D45 -2.91020 -0.00096 0.02115 -0.09237 -0.07150 -2.98170 D46 0.00166 0.00053 -0.03105 0.10112 0.06997 0.07163 D47 -1.92737 0.00256 -0.03000 0.10953 0.07971 -1.84766 Item Value Threshold Converged? Maximum Force 0.019081 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.110484 0.001800 NO RMS Displacement 0.031511 0.001200 NO Predicted change in Energy=-2.959070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.099974 -0.943850 -0.367357 2 6 0 -1.803313 -1.515345 -0.403499 3 6 0 -0.704952 -0.736687 -0.071908 4 6 0 -0.895926 0.606219 0.317036 5 6 0 -2.188405 1.155513 0.361024 6 6 0 -3.282106 0.397757 -0.003474 7 1 0 0.746464 -2.297101 -0.503801 8 1 0 -3.969371 -1.549555 -0.618162 9 1 0 -1.665469 -2.530042 -0.766770 10 6 0 0.670372 -1.285345 -0.067624 11 6 0 0.323048 1.430752 0.652796 12 1 0 -2.335470 2.198074 0.640855 13 1 0 -4.282306 0.807038 0.090958 14 1 0 0.785857 1.128886 1.614429 15 16 0 1.780580 -0.165164 -0.998995 16 8 0 1.297978 1.330552 -0.394844 17 8 0 3.119396 -0.454449 -0.495418 18 1 0 0.124923 2.524861 0.675371 19 1 0 1.049826 -1.398626 0.968508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417478 0.000000 3 C 2.422052 1.386599 0.000000 4 C 2.780097 2.417345 1.411080 0.000000 5 C 2.401837 2.804687 2.443047 1.405048 0.000000 6 C 1.401960 2.450879 2.816623 2.416617 1.379578 7 H 4.079827 2.668813 2.174404 3.435184 4.613233 8 H 1.088867 2.176937 3.408163 3.868853 3.383495 9 H 2.175625 1.086544 2.149779 3.406313 3.889563 10 C 3.797627 2.506957 1.480730 2.485813 3.783402 11 C 4.289118 3.783736 2.505948 1.509466 2.543281 12 H 3.387130 3.894015 3.432119 2.170518 1.089435 13 H 2.161845 3.432690 3.899625 3.399855 2.139812 14 H 4.829430 4.215186 2.923458 2.187419 3.227687 15 S 4.982482 3.875809 2.713669 3.080690 4.398486 16 O 4.951328 4.209182 2.896462 2.417570 3.571672 17 O 6.239910 5.036567 3.858063 4.231773 5.612327 18 H 4.849660 4.604923 3.447436 2.202662 2.706550 19 H 4.383172 3.168032 2.144732 2.868757 4.168788 6 7 8 9 10 6 C 0.000000 7 H 4.872572 0.000000 8 H 2.154576 4.776086 0.000000 9 H 3.430473 2.437382 2.508267 0.000000 10 C 4.296397 1.104396 4.679756 2.737559 0.000000 11 C 3.807217 3.926053 5.377957 4.653736 2.831400 12 H 2.133641 5.569125 4.277789 4.978494 4.655238 13 H 1.084818 5.939524 2.480789 4.326621 5.378870 14 H 4.438523 4.028131 5.896669 5.006682 2.944682 15 S 5.190253 2.420697 5.926509 4.185908 1.831616 16 O 4.690464 3.670955 6.007483 4.881038 2.709959 17 O 6.476688 3.004371 7.173906 5.222704 2.621280 18 H 4.073482 5.002807 5.919234 5.553136 3.920105 19 H 4.789297 1.751279 5.266178 3.415277 1.109228 11 12 13 14 15 11 C 0.000000 12 H 2.767064 0.000000 13 H 4.681236 2.455105 0.000000 14 H 1.109078 3.440013 5.301964 0.000000 15 S 2.720251 5.021540 6.236326 3.081238 0.000000 16 O 1.434601 3.876495 5.625802 2.083295 1.683766 17 O 3.562575 6.171107 7.531293 3.521905 1.459350 18 H 1.112131 2.482240 4.766144 1.807597 3.575043 19 H 2.938241 4.950135 5.836667 2.622062 2.434440 16 17 18 19 16 O 0.000000 17 O 2.552235 0.000000 18 H 1.986905 4.383366 0.000000 19 H 3.060836 2.705119 4.041673 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 -2.944693 -0.980786 -0.218178 2 6 0 -1.658412 -1.517835 0.039314 3 6 0 -0.592915 -0.659314 0.263622 4 6 0 -0.808774 0.735120 0.253472 5 6 0 -2.091998 1.252979 0.009919 6 6 0 -3.149089 0.405805 -0.251023 7 1 0 0.878090 -2.252420 0.425454 8 1 0 -3.789203 -1.646959 -0.387433 9 1 0 -1.494285 -2.590267 -0.020111 10 6 0 0.767502 -1.162094 0.562019 11 6 0 0.376722 1.641074 0.482237 12 1 0 -2.256017 2.329608 -0.019008 13 1 0 -4.148790 0.807610 -0.377441 14 1 0 0.730158 1.617566 1.533229 15 16 0 1.984230 -0.314614 -0.513234 16 8 0 1.457152 1.279746 -0.389653 17 8 0 3.257835 -0.433838 0.189204 18 1 0 0.190136 2.697156 0.187766 19 1 0 1.032286 -0.985429 1.624594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3988533 0.6955062 0.5713517 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 341.0489813315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003231 -0.000547 -0.002404 Ang= -0.47 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) = -0.757799908068E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9978 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 0.011046347 -0.005800740 -0.000985783 2 6 -0.026169213 0.003726078 -0.010085473 3 6 0.007646658 0.007463911 0.007144405 4 6 0.000683237 0.006736881 0.002648005 5 6 0.020173919 0.010639363 -0.000704176 6 6 -0.009415766 -0.019384157 0.004359615 7 1 -0.000520423 -0.000252739 -0.000172938 8 1 0.001469360 -0.000868219 -0.000778435 9 1 -0.001992991 -0.001822499 0.003102577 10 6 0.000443636 -0.001786137 -0.000194316 11 6 -0.001068098 -0.000286369 -0.001985974 12 1 0.002021517 0.000847671 0.001640540 13 1 -0.002570633 0.001159519 -0.003820111 14 1 -0.000640028 -0.000292941 -0.001572762 15 16 0.002438476 0.001210723 -0.002934763 16 8 -0.004933502 0.002886997 0.001501432 17 8 0.002132099 -0.001506808 0.001359221 18 1 -0.000553749 -0.001608967 0.000358482 19 1 -0.000190847 -0.001061565 0.001120453 ------------------------------------------------------------------- Cartesian Forces: Max 0.026169213 RMS 0.006361496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020826886 RMS 0.003586584 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 8.03D-05 DEPred=-2.96D-03 R=-2.71D-02 Trust test=-2.71D-02 RLast= 4.29D-01 DXMaxT set to 6.00D-01 ITU= -1 0 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50510. Iteration 1 RMS(Cart)= 0.01604509 RMS(Int)= 0.00036931 Iteration 2 RMS(Cart)= 0.00033681 RMS(Int)= 0.00026561 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00026561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67864 -0.01826 -0.03200 0.00000 -0.03197 2.64667 R2 2.64932 -0.00274 -0.00552 0.00000 -0.00556 2.64376 R3 2.05766 -0.00051 0.00020 0.00000 0.00020 2.05786 R4 2.62029 0.01582 0.01480 0.00000 0.01487 2.63516 R5 2.05327 0.00041 0.00175 0.00000 0.00175 2.05503 R6 2.66655 0.00045 0.00313 0.00000 0.00319 2.66975 R7 2.79817 0.00178 0.00208 0.00000 0.00206 2.80023 R8 2.65516 -0.00795 -0.00477 0.00000 -0.00480 2.65036 R9 2.85248 -0.00527 -0.00576 0.00000 -0.00571 2.84676 R10 2.60702 0.02083 0.03741 0.00000 0.03735 2.64437 R11 2.05873 0.00096 0.00164 0.00000 0.00164 2.06037 R12 2.05001 0.00248 0.00423 0.00000 0.00423 2.05424 R13 2.08701 0.00026 0.00066 0.00000 0.00066 2.08767 R14 3.46125 0.00346 0.01066 0.00000 0.01066 3.47191 R15 2.09614 0.00109 -0.00031 0.00000 -0.00031 2.09582 R16 2.09585 -0.00155 0.00125 0.00000 0.00125 2.09710 R17 2.71100 -0.00257 0.01511 0.00000 0.01509 2.72610 R18 2.10162 -0.00148 0.00046 0.00000 0.00046 2.10209 R19 3.18186 0.00330 -0.00243 0.00000 -0.00246 3.17940 R20 2.75777 0.00272 0.00321 0.00000 0.00321 2.76098 A1 2.10747 -0.00123 -0.00579 0.00000 -0.00570 2.10177 A2 2.09467 -0.00111 -0.00292 0.00000 -0.00291 2.09176 A3 2.08103 0.00235 0.00838 0.00000 0.00840 2.08943 A4 2.08530 0.00257 0.01039 0.00000 0.01068 2.09598 A5 2.09566 -0.00294 -0.00589 0.00000 -0.00583 2.08983 A6 2.09889 0.00057 -0.00296 0.00000 -0.00289 2.09600 A7 2.08649 0.00134 0.00275 0.00000 0.00291 2.08940 A8 2.12746 0.00011 -0.00089 0.00000 -0.00096 2.12650 A9 2.06865 -0.00143 -0.00159 0.00000 -0.00163 2.06702 A10 2.10039 -0.00289 -0.00765 0.00000 -0.00763 2.09275 A11 2.06221 0.00282 0.00694 0.00000 0.00704 2.06925 A12 2.12039 0.00007 0.00038 0.00000 0.00032 2.12070 A13 2.10164 -0.00214 -0.00645 0.00000 -0.00595 2.09569 A14 2.10173 -0.00129 -0.00210 0.00000 -0.00153 2.10020 A15 2.07885 0.00348 0.00777 0.00000 0.00834 2.08719 A16 2.08427 0.00244 0.00476 0.00000 0.00604 2.09031 A17 2.09834 -0.00222 -0.00313 0.00000 -0.00177 2.09658 A18 2.09522 0.00009 -0.00037 0.00000 0.00099 2.09621 A19 1.98483 0.00014 -0.00122 0.00000 -0.00117 1.98366 A20 1.91230 -0.00053 -0.00557 0.00000 -0.00556 1.90675 A21 1.93722 -0.00056 -0.00029 0.00000 -0.00035 1.93687 A22 1.89409 0.00064 -0.00076 0.00000 -0.00082 1.89326 A23 1.82533 -0.00024 0.00003 0.00000 0.00004 1.82537 A24 1.90720 0.00063 0.00855 0.00000 0.00862 1.91582 A25 1.96186 -0.00049 -0.00664 0.00000 -0.00668 1.95518 A26 1.92646 0.00053 0.01273 0.00000 0.01292 1.93937 A27 1.98018 -0.00072 -0.00685 0.00000 -0.00680 1.97337 A28 1.90772 -0.00017 -0.00584 0.00000 -0.00591 1.90181 A29 1.90129 0.00045 -0.00091 0.00000 -0.00085 1.90043 A30 1.77686 0.00050 0.00862 0.00000 0.00853 1.78539 A31 1.75900 -0.00057 0.00529 0.00000 0.00549 1.76449 A32 1.83317 -0.00098 0.00379 0.00000 0.00375 1.83692 A33 1.89149 0.00148 -0.00450 0.00000 -0.00448 1.88701 A34 2.11631 0.00014 -0.00253 0.00000 -0.00232 2.11399 D1 0.00238 0.00046 -0.01900 0.00000 -0.01899 -0.01661 D2 -3.05178 -0.00212 -0.05025 0.00000 -0.05017 -3.10195 D3 -3.13285 0.00045 -0.00231 0.00000 -0.00229 -3.13514 D4 0.09617 -0.00212 -0.03356 0.00000 -0.03347 0.06270 D5 -0.03372 0.00134 0.06714 0.00000 0.06711 0.03339 D6 -3.06435 -0.00185 -0.02989 0.00000 -0.02994 -3.09429 D7 3.10156 0.00133 0.05033 0.00000 0.05039 -3.13123 D8 0.07093 -0.00186 -0.04671 0.00000 -0.04666 0.02427 D9 0.01759 -0.00141 -0.01989 0.00000 -0.01967 -0.00208 D10 3.12171 -0.00096 -0.00752 0.00000 -0.00732 3.11439 D11 3.07159 0.00099 0.01138 0.00000 0.01147 3.08306 D12 -0.10748 0.00144 0.02375 0.00000 0.02382 -0.08366 D13 -0.00674 0.00088 0.01047 0.00000 0.01063 0.00389 D14 -3.12706 0.00100 0.02198 0.00000 0.02208 -3.10498 D15 -3.11212 0.00042 -0.00149 0.00000 -0.00131 -3.11343 D16 0.05075 0.00053 0.01002 0.00000 0.01014 0.06088 D17 0.16380 -0.00024 -0.01171 0.00000 -0.01177 0.15203 D18 2.28668 0.00029 -0.01754 0.00000 -0.01768 2.26900 D19 -1.88862 0.00037 -0.01074 0.00000 -0.01080 -1.89942 D20 -3.01491 0.00026 0.00057 0.00000 0.00053 -3.01438 D21 -0.89202 0.00079 -0.00526 0.00000 -0.00539 -0.89741 D22 1.21586 0.00087 0.00154 0.00000 0.00150 1.21735 D23 -0.02496 0.00107 0.03760 0.00000 0.03788 0.01292 D24 -3.11903 -0.00023 -0.02462 0.00000 -0.02461 3.13954 D25 3.09464 0.00098 0.02586 0.00000 0.02617 3.12081 D26 0.00057 -0.00032 -0.03636 0.00000 -0.03633 -0.03576 D27 -1.25083 0.00016 -0.01762 0.00000 -0.01759 -1.26843 D28 0.88401 -0.00002 -0.02071 0.00000 -0.02062 0.86339 D29 2.86534 0.00051 -0.00599 0.00000 -0.00586 2.85948 D30 1.91229 0.00031 -0.00576 0.00000 -0.00586 1.90643 D31 -2.23605 0.00013 -0.00885 0.00000 -0.00888 -2.24493 D32 -0.25473 0.00067 0.00587 0.00000 0.00588 -0.24885 D33 0.04469 -0.00196 -0.07631 0.00000 -0.07614 -0.03145 D34 3.07553 0.00107 0.02068 0.00000 0.02071 3.09624 D35 3.13938 -0.00081 -0.01447 0.00000 -0.01437 3.12501 D36 -0.11297 0.00223 0.08252 0.00000 0.08248 -0.03049 D37 0.78160 -0.00138 0.01663 0.00000 0.01655 0.79816 D38 2.74588 -0.00030 0.01496 0.00000 0.01495 2.76083 D39 2.95814 -0.00113 0.01103 0.00000 0.01095 2.96909 D40 -1.36076 -0.00005 0.00936 0.00000 0.00935 -1.35142 D41 -1.34439 -0.00075 0.01513 0.00000 0.01504 -1.32935 D42 0.61989 0.00033 0.01346 0.00000 0.01344 0.63333 D43 -0.87405 0.00001 0.03924 0.00000 0.03920 -0.83485 D44 1.29229 -0.00037 0.03534 0.00000 0.03537 1.32767 D45 -2.98170 0.00032 0.03611 0.00000 0.03617 -2.94553 D46 0.07163 0.00066 -0.03534 0.00000 -0.03531 0.03632 D47 -1.84766 0.00151 -0.04026 0.00000 -0.04031 -1.88796 Item Value Threshold Converged? Maximum Force 0.020827 0.000450 NO RMS Force 0.003587 0.000300 NO Maximum Displacement 0.056086 0.001800 NO RMS Displacement 0.015979 0.001200 NO Predicted change in Energy=-1.328605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.098416 -0.950108 -0.379739 2 6 0 -1.812922 -1.504856 -0.416099 3 6 0 -0.707158 -0.730566 -0.066382 4 6 0 -0.889428 0.615503 0.321939 5 6 0 -2.179630 1.164217 0.358302 6 6 0 -3.286670 0.375630 0.025507 7 1 0 0.736293 -2.299991 -0.494469 8 1 0 -3.959754 -1.560096 -0.647841 9 1 0 -1.675198 -2.524527 -0.768091 10 6 0 0.666034 -1.287398 -0.058366 11 6 0 0.327074 1.441986 0.648158 12 1 0 -2.328496 2.201671 0.658777 13 1 0 -4.290176 0.787883 0.094158 14 1 0 0.780686 1.150032 1.617961 15 16 0 1.778544 -0.169236 -1.000462 16 8 0 1.324287 1.330626 -0.388290 17 8 0 3.124139 -0.468896 -0.516478 18 1 0 0.120573 2.534942 0.661745 19 1 0 1.041368 -1.403328 0.978795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400558 0.000000 3 C 2.421674 1.394467 0.000000 4 C 2.796984 2.427645 1.412770 0.000000 5 C 2.420587 2.803234 2.436952 1.402509 0.000000 6 C 1.399015 2.429645 2.808201 2.427381 1.399342 7 H 4.066982 2.671494 2.174834 3.436509 4.607664 8 H 1.088975 2.160010 3.406698 3.885950 3.406324 9 H 2.157583 1.087473 2.155874 3.415463 3.889736 10 C 3.793169 2.514057 1.481818 2.486992 3.779132 11 C 4.302635 3.794219 2.510017 1.506443 2.538649 12 H 3.406611 3.893522 3.428208 2.168019 1.090301 13 H 2.159972 3.413766 3.894801 3.412724 2.160047 14 H 4.842398 4.232331 2.930416 2.180522 3.217206 15 S 4.977931 3.876078 2.714095 3.079388 4.392207 16 O 4.976156 4.228807 2.911857 2.432357 3.586437 17 O 6.242632 5.045578 3.866510 4.241178 5.618031 18 H 4.857175 4.606529 3.446571 2.195408 2.694791 19 H 4.380507 3.178523 2.145309 2.869689 4.165589 6 7 8 9 10 6 C 0.000000 7 H 4.859378 0.000000 8 H 2.157191 4.756451 0.000000 9 H 3.411386 2.437329 2.482697 0.000000 10 C 4.289122 1.104747 4.671162 2.741453 0.000000 11 C 3.818894 3.933884 5.391567 4.663483 2.839649 12 H 2.157209 5.566675 4.303387 4.979930 4.653505 13 H 1.087055 5.928477 2.484501 4.307394 5.375320 14 H 4.436101 4.045613 5.911888 5.022648 2.960453 15 S 5.196718 2.425372 5.914971 4.186851 1.837255 16 O 4.726962 3.679455 6.028659 4.899323 2.719595 17 O 6.488871 3.009186 7.168648 5.227099 2.630987 18 H 4.083715 5.009243 5.927345 5.555848 3.927642 19 H 4.775496 1.751452 5.261344 3.418835 1.109063 11 12 13 14 15 11 C 0.000000 12 H 2.762117 0.000000 13 H 4.696143 2.483098 0.000000 14 H 1.109738 3.419502 5.307237 0.000000 15 S 2.724105 5.024147 6.240483 3.097148 0.000000 16 O 1.442588 3.898448 5.661230 2.086423 1.682466 17 O 3.582097 6.184205 7.544828 3.559288 1.461049 18 H 1.112376 2.471643 4.777978 1.807781 3.581114 19 H 2.952177 4.945141 5.831754 2.645021 2.446195 16 17 18 19 16 O 0.000000 17 O 2.548368 0.000000 18 H 2.000469 4.408249 0.000000 19 H 3.069767 2.728908 4.056890 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 -2.944472 -0.987739 -0.228638 2 6 0 -1.669927 -1.508798 0.027482 3 6 0 -0.598771 -0.649235 0.268968 4 6 0 -0.804706 0.748336 0.251537 5 6 0 -2.084008 1.263512 -0.003434 6 6 0 -3.158456 0.394810 -0.224969 7 1 0 0.862202 -2.250541 0.445831 8 1 0 -3.779409 -1.662708 -0.410746 9 1 0 -1.507991 -2.583322 -0.014618 10 6 0 0.758097 -1.158625 0.577539 11 6 0 0.379752 1.653583 0.468228 12 1 0 -2.251192 2.340838 -0.016642 13 1 0 -4.158058 0.792586 -0.380724 14 1 0 0.721498 1.646217 1.524009 15 16 0 1.980757 -0.321915 -0.508981 16 8 0 1.482140 1.280100 -0.384011 17 8 0 3.261813 -0.454175 0.180997 18 1 0 0.187167 2.704740 0.159424 19 1 0 1.016995 -0.979641 1.641003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3886025 0.6940957 0.5695214 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 340.7021331195 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001567 -0.000276 -0.001175 Ang= -0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001663 0.000270 0.001228 Ang= 0.24 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) = -0.771624089982E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9978 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 0.000635951 -0.000497542 0.002693461 2 6 -0.006585709 -0.000481231 -0.006877566 3 6 0.004465287 0.004706522 0.004847684 4 6 -0.000344256 0.003152734 -0.001678928 5 6 0.003033374 -0.001720030 0.001406291 6 6 0.002721873 -0.001691563 0.000664260 7 1 -0.000322375 0.000147015 -0.000109215 8 1 0.000154229 -0.000251479 -0.000564164 9 1 -0.000504726 -0.001513606 0.001952459 10 6 -0.000364196 -0.000568852 -0.000891932 11 6 0.002465279 -0.000621496 -0.002871480 12 1 0.000733105 -0.000450502 -0.000471402 13 1 -0.000366754 0.000702963 -0.001136825 14 1 -0.000103806 -0.000095012 -0.001950010 15 16 0.003216583 -0.000745105 -0.001367461 16 8 -0.010010064 0.003771137 0.005399032 17 8 0.000300071 -0.001417131 0.000883601 18 1 0.000730400 -0.001859157 -0.000476819 19 1 0.000145732 -0.000567663 0.000549013 ------------------------------------------------------------------- Cartesian Forces: Max 0.010010064 RMS 0.002635052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008265782 RMS 0.001495360 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 16 ITU= 0 -1 0 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00252 0.00283 0.00406 0.01007 Eigenvalues --- 0.01154 0.01325 0.01481 0.01637 0.02251 Eigenvalues --- 0.02961 0.04188 0.05892 0.06371 0.06927 Eigenvalues --- 0.07497 0.09501 0.09859 0.10920 0.11906 Eigenvalues --- 0.12863 0.14039 0.15013 0.15482 0.15859 Eigenvalues --- 0.15977 0.17934 0.19331 0.21777 0.22040 Eigenvalues --- 0.22227 0.23047 0.23720 0.24290 0.25611 Eigenvalues --- 0.31293 0.31723 0.32068 0.32331 0.32752 Eigenvalues --- 0.32856 0.34085 0.34643 0.34721 0.35098 Eigenvalues --- 0.36805 0.37923 0.47864 0.53482 0.66605 Eigenvalues --- 0.96681 RFO step: Lambda=-1.96507596D-03 EMin= 2.39216211D-03 Quartic linear search produced a step of 0.00001. Iteration 1 RMS(Cart)= 0.03988931 RMS(Int)= 0.00162280 Iteration 2 RMS(Cart)= 0.00166699 RMS(Int)= 0.00060069 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00060069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64667 -0.00268 0.00000 -0.01056 -0.01046 2.63621 R2 2.64376 -0.00102 0.00000 0.01352 0.01382 2.65757 R3 2.05786 0.00016 0.00000 0.00015 0.00015 2.05801 R4 2.63516 0.00652 0.00000 0.01330 0.01310 2.64826 R5 2.05503 0.00072 0.00000 0.00008 0.00008 2.05510 R6 2.66975 -0.00128 0.00000 0.00071 0.00054 2.67028 R7 2.80023 -0.00017 0.00000 0.00454 0.00480 2.80503 R8 2.65036 -0.00515 0.00000 -0.00311 -0.00320 2.64716 R9 2.84676 -0.00393 0.00000 -0.00616 -0.00631 2.84046 R10 2.64437 -0.00050 0.00000 -0.01336 -0.01316 2.63121 R11 2.06037 -0.00066 0.00000 -0.00167 -0.00167 2.05870 R12 2.05424 0.00053 0.00000 0.00033 0.00033 2.05457 R13 2.08767 -0.00011 0.00000 -0.00032 -0.00032 2.08735 R14 3.47191 0.00057 0.00000 0.00040 0.00044 3.47235 R15 2.09582 0.00062 0.00000 0.00287 0.00287 2.09869 R16 2.09710 -0.00172 0.00000 -0.00418 -0.00418 2.09292 R17 2.72610 -0.00827 0.00000 -0.03394 -0.03406 2.69204 R18 2.10209 -0.00197 0.00000 -0.00207 -0.00207 2.10001 R19 3.17940 0.00360 0.00000 0.01842 0.01826 3.19766 R20 2.76098 0.00086 0.00000 -0.00158 -0.00158 2.75940 A1 2.10177 -0.00081 0.00000 0.00132 0.00161 2.10337 A2 2.09176 0.00002 0.00000 0.00139 0.00072 2.09248 A3 2.08943 0.00080 0.00000 -0.00172 -0.00239 2.08703 A4 2.09598 -0.00106 0.00000 -0.00380 -0.00409 2.09189 A5 2.08983 0.00018 0.00000 0.00230 0.00181 2.09164 A6 2.09600 0.00096 0.00000 0.00414 0.00365 2.09965 A7 2.08940 -0.00035 0.00000 -0.00162 -0.00174 2.08766 A8 2.12650 0.00051 0.00000 -0.00302 -0.00276 2.12374 A9 2.06702 -0.00015 0.00000 0.00434 0.00411 2.07113 A10 2.09275 0.00009 0.00000 0.00243 0.00267 2.09542 A11 2.06925 0.00124 0.00000 -0.00458 -0.00537 2.06388 A12 2.12070 -0.00133 0.00000 0.00243 0.00292 2.12363 A13 2.09569 0.00071 0.00000 0.00081 0.00044 2.09613 A14 2.10020 -0.00098 0.00000 -0.00200 -0.00287 2.09733 A15 2.08719 0.00028 0.00000 0.00209 0.00120 2.08839 A16 2.09031 0.00143 0.00000 0.00149 0.00099 2.09130 A17 2.09658 -0.00058 0.00000 -0.00037 -0.00200 2.09458 A18 2.09621 -0.00085 0.00000 0.00001 -0.00161 2.09460 A19 1.98366 0.00029 0.00000 -0.00198 -0.00202 1.98164 A20 1.90675 -0.00081 0.00000 0.01763 0.01674 1.92348 A21 1.93687 -0.00005 0.00000 -0.00501 -0.00455 1.93232 A22 1.89326 0.00065 0.00000 0.00296 0.00357 1.89683 A23 1.82537 -0.00016 0.00000 -0.00465 -0.00476 1.82060 A24 1.91582 0.00015 0.00000 -0.01038 -0.01049 1.90533 A25 1.95518 0.00031 0.00000 0.00602 0.00627 1.96146 A26 1.93937 0.00030 0.00000 -0.01993 -0.02137 1.91801 A27 1.97337 0.00009 0.00000 0.00404 0.00437 1.97774 A28 1.90181 -0.00042 0.00000 0.00757 0.00772 1.90953 A29 1.90043 0.00032 0.00000 0.00210 0.00197 1.90240 A30 1.78539 -0.00071 0.00000 0.00002 0.00081 1.78620 A31 1.76449 -0.00139 0.00000 -0.00188 -0.00457 1.75993 A32 1.83692 -0.00131 0.00000 -0.01070 -0.01023 1.82669 A33 1.88701 0.00171 0.00000 0.01173 0.01201 1.89902 A34 2.11399 0.00113 0.00000 -0.00324 -0.00646 2.10753 D1 -0.01661 0.00077 0.00000 -0.01889 -0.01878 -0.03539 D2 -3.10195 -0.00087 0.00000 -0.07317 -0.07305 3.10818 D3 -3.13514 0.00021 0.00000 -0.06831 -0.06830 3.07974 D4 0.06270 -0.00142 0.00000 -0.12260 -0.12258 -0.05987 D5 0.03339 -0.00049 0.00000 -0.01001 -0.00999 0.02339 D6 -3.09429 -0.00096 0.00000 -0.10288 -0.10289 3.08600 D7 -3.13123 0.00005 0.00000 0.03939 0.03942 -3.09182 D8 0.02427 -0.00041 0.00000 -0.05348 -0.05348 -0.02921 D9 -0.00208 -0.00075 0.00000 0.02038 0.02025 0.01817 D10 3.11439 -0.00055 0.00000 0.00596 0.00613 3.12052 D11 3.08306 0.00087 0.00000 0.07480 0.07472 -3.12541 D12 -0.08366 0.00107 0.00000 0.06038 0.06060 -0.02306 D13 0.00389 0.00050 0.00000 0.00697 0.00696 0.01085 D14 -3.10498 0.00035 0.00000 -0.00230 -0.00204 -3.10702 D15 -3.11343 0.00030 0.00000 0.02100 0.02074 -3.09269 D16 0.06088 0.00015 0.00000 0.01173 0.01175 0.07263 D17 0.15203 0.00011 0.00000 0.02163 0.02187 0.17391 D18 2.26900 0.00054 0.00000 0.03687 0.03740 2.30640 D19 -1.89942 0.00016 0.00000 0.03234 0.03238 -1.86705 D20 -3.01438 0.00030 0.00000 0.00731 0.00781 -3.00657 D21 -0.89741 0.00074 0.00000 0.02255 0.02333 -0.87408 D22 1.21735 0.00036 0.00000 0.01802 0.01831 1.23566 D23 0.01292 -0.00026 0.00000 -0.03588 -0.03581 -0.02289 D24 3.13954 0.00022 0.00000 0.03472 0.03470 -3.10894 D25 3.12081 -0.00006 0.00000 -0.02646 -0.02666 3.09414 D26 -0.03576 0.00043 0.00000 0.04413 0.04385 0.00809 D27 -1.26843 0.00066 0.00000 0.02715 0.02705 -1.24138 D28 0.86339 0.00056 0.00000 0.02686 0.02604 0.88944 D29 2.85948 -0.00009 0.00000 0.01657 0.01607 2.87555 D30 1.90643 0.00047 0.00000 0.01774 0.01791 1.92434 D31 -2.24493 0.00037 0.00000 0.01744 0.01691 -2.22803 D32 -0.24885 -0.00027 0.00000 0.00715 0.00694 -0.24191 D33 -0.03145 0.00022 0.00000 0.03741 0.03735 0.00590 D34 3.09624 0.00069 0.00000 0.13026 0.13024 -3.05671 D35 3.12501 -0.00025 0.00000 -0.03262 -0.03277 3.09224 D36 -0.03049 0.00021 0.00000 0.06023 0.06012 0.02963 D37 0.79816 -0.00113 0.00000 -0.09179 -0.09140 0.70676 D38 2.76083 -0.00022 0.00000 -0.08323 -0.08336 2.67748 D39 2.96909 -0.00087 0.00000 -0.08096 -0.08053 2.88856 D40 -1.35142 0.00004 0.00000 -0.07240 -0.07249 -1.42391 D41 -1.32935 -0.00064 0.00000 -0.09029 -0.08971 -1.41906 D42 0.63333 0.00027 0.00000 -0.08174 -0.08167 0.55166 D43 -0.83485 -0.00049 0.00000 -0.12182 -0.12150 -0.95635 D44 1.32767 -0.00018 0.00000 -0.12234 -0.12263 1.20504 D45 -2.94553 -0.00032 0.00000 -0.11690 -0.11686 -3.06239 D46 0.03632 0.00060 0.00000 0.13977 0.13958 0.17590 D47 -1.88796 0.00206 0.00000 0.14849 0.14888 -1.73908 Item Value Threshold Converged? Maximum Force 0.008266 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.199756 0.001800 NO RMS Displacement 0.039979 0.001200 NO Predicted change in Energy=-1.191864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.098979 -0.954731 -0.362298 2 6 0 -1.820909 -1.512010 -0.407765 3 6 0 -0.706528 -0.729786 -0.075800 4 6 0 -0.890092 0.613007 0.324111 5 6 0 -2.180683 1.152370 0.399907 6 6 0 -3.283548 0.375415 0.055312 7 1 0 0.733313 -2.294133 -0.537051 8 1 0 -3.959521 -1.544187 -0.675425 9 1 0 -1.693779 -2.551081 -0.702481 10 6 0 0.668668 -1.288427 -0.084865 11 6 0 0.329076 1.437421 0.629557 12 1 0 -2.322411 2.195975 0.678539 13 1 0 -4.276534 0.817870 0.038402 14 1 0 0.822727 1.127430 1.571275 15 16 0 1.805161 -0.162544 -0.988824 16 8 0 1.259158 1.344080 -0.445440 17 8 0 3.120544 -0.423006 -0.410771 18 1 0 0.123018 2.528631 0.671287 19 1 0 1.042470 -1.428806 0.951453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395023 0.000000 3 C 2.420021 1.401399 0.000000 4 C 2.794305 2.432645 1.413053 0.000000 5 C 2.421590 2.807258 2.437610 1.400814 0.000000 6 C 1.406326 2.432309 2.807079 2.420193 1.392378 7 H 4.063373 2.674412 2.175563 3.439260 4.609517 8 H 1.089054 2.155537 3.406576 3.882518 3.404706 9 H 2.153751 1.087514 2.164372 3.422171 3.894596 10 C 3.792556 2.520366 1.484360 2.492478 3.783027 11 C 4.296246 3.794420 2.503356 1.503106 2.536313 12 H 3.407837 3.896244 3.426396 2.164011 1.089419 13 H 2.165482 3.414309 3.892714 3.404642 2.152944 14 H 4.842920 4.227536 2.915602 2.180321 3.223848 15 S 5.007063 3.912425 2.732024 3.096719 4.420919 16 O 4.927961 4.200653 2.881228 2.397072 3.547375 17 O 6.242399 5.060029 3.853933 4.206968 5.589455 18 H 4.856272 4.611940 3.444354 2.194662 2.697180 19 H 4.370616 3.170700 2.145430 2.880513 4.165979 6 7 8 9 10 6 C 0.000000 7 H 4.859275 0.000000 8 H 2.162357 4.754394 0.000000 9 H 3.415552 2.446255 2.479547 0.000000 10 C 4.290458 1.104580 4.672719 2.748981 0.000000 11 C 3.809025 3.930506 5.383775 4.666306 2.838304 12 H 2.150961 5.565625 4.301414 4.983667 4.655147 13 H 1.087232 5.925730 2.487842 4.309218 5.376495 14 H 4.441302 4.019967 5.920734 5.003420 2.933070 15 S 5.222507 2.428297 5.936220 4.246136 1.837490 16 O 4.671749 3.677160 5.969053 4.894710 2.721908 17 O 6.470479 3.035776 7.173173 5.271764 2.620470 18 H 4.076820 5.009152 5.921875 5.566998 3.929304 19 H 4.772076 1.749289 5.261174 3.388518 1.110580 11 12 13 14 15 11 C 0.000000 12 H 2.758295 0.000000 13 H 4.684544 2.475388 0.000000 14 H 1.107528 3.439573 5.333666 0.000000 15 S 2.712540 5.037813 6.245271 3.030399 0.000000 16 O 1.424564 3.849246 5.581656 2.074741 1.692129 17 O 3.512230 6.137705 7.513873 3.407686 1.460212 18 H 1.111279 2.467962 4.762700 1.806360 3.581620 19 H 2.971162 4.953377 5.845769 2.639471 2.439218 16 17 18 19 16 O 0.000000 17 O 2.566817 0.000000 18 H 1.985209 4.343751 0.000000 19 H 3.112420 2.680611 4.072492 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 -2.950663 -0.975692 -0.223260 2 6 0 -1.685028 -1.511015 0.016927 3 6 0 -0.598373 -0.656593 0.247285 4 6 0 -0.799434 0.742055 0.256011 5 6 0 -2.081044 1.267993 0.048294 6 6 0 -3.154820 0.415436 -0.194334 7 1 0 0.854279 -2.271280 0.372451 8 1 0 -3.783526 -1.636452 -0.459425 9 1 0 -1.545833 -2.589568 0.022711 10 6 0 0.759948 -1.182522 0.533092 11 6 0 0.394958 1.631292 0.460984 12 1 0 -2.232970 2.346501 0.024335 13 1 0 -4.132447 0.826664 -0.433519 14 1 0 0.780587 1.587119 1.498267 15 16 0 2.005496 -0.323668 -0.509668 16 8 0 1.431805 1.266946 -0.445429 17 8 0 3.247483 -0.407306 0.253674 18 1 0 0.204992 2.692280 0.190503 19 1 0 1.019411 -1.039422 1.603414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3999035 0.6939121 0.5703418 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 341.0118074630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002320 -0.000217 0.000207 Ang= -0.27 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) = -0.777316759351E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9977 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 -0.002404177 0.005123523 0.001088935 2 6 -0.001113361 0.000161392 -0.000899154 3 6 0.002270170 0.002833858 0.004881722 4 6 -0.000009150 -0.003342231 0.000945390 5 6 0.003854956 0.002508448 -0.002454614 6 6 -0.000162760 -0.006403858 -0.007091657 7 1 -0.000381217 0.000427690 -0.000617835 8 1 -0.000237185 -0.000541037 0.001494204 9 1 0.000335378 -0.000232156 -0.000572066 10 6 -0.001649966 -0.000076816 -0.000315120 11 6 -0.001772491 0.001445509 0.002209975 12 1 0.000477631 -0.000137222 0.001712615 13 1 -0.001072881 -0.001046778 0.002634717 14 1 -0.000454974 -0.000012644 0.000209189 15 16 -0.000078508 0.002240388 -0.000807737 16 8 0.001721773 -0.000811043 -0.004567753 17 8 0.001192340 -0.000941341 0.001219225 18 1 -0.000255971 -0.000663352 0.000448493 19 1 -0.000259609 -0.000532330 0.000481472 ------------------------------------------------------------------- Cartesian Forces: Max 0.007091657 RMS 0.002166215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005797083 RMS 0.001123523 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 17 DE= -5.69D-04 DEPred=-1.19D-03 R= 4.78D-01 Trust test= 4.78D-01 RLast= 4.64D-01 DXMaxT set to 6.00D-01 ITU= 0 0 -1 0 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00241 0.00255 0.00911 0.01009 Eigenvalues --- 0.01292 0.01425 0.01517 0.01736 0.02291 Eigenvalues --- 0.02897 0.04106 0.05966 0.06386 0.06876 Eigenvalues --- 0.07526 0.09656 0.10020 0.10690 0.11795 Eigenvalues --- 0.12932 0.13677 0.15137 0.15448 0.15865 Eigenvalues --- 0.15997 0.17781 0.19284 0.21588 0.22186 Eigenvalues --- 0.22417 0.23117 0.24073 0.24747 0.25692 Eigenvalues --- 0.30789 0.32005 0.32153 0.32324 0.32743 Eigenvalues --- 0.33164 0.33626 0.34202 0.34665 0.34816 Eigenvalues --- 0.36445 0.37208 0.48899 0.51378 0.67021 Eigenvalues --- 0.96536 RFO step: Lambda=-1.59244196D-03 EMin= 2.05651771D-03 Quartic linear search produced a step of -0.29705. Iteration 1 RMS(Cart)= 0.05523530 RMS(Int)= 0.00226220 Iteration 2 RMS(Cart)= 0.00248968 RMS(Int)= 0.00041562 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00041562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 0.00057 0.00311 0.00931 0.01241 2.64862 R2 2.65757 -0.00580 -0.00410 -0.01405 -0.01786 2.63971 R3 2.05801 0.00005 -0.00004 0.00300 0.00296 2.06097 R4 2.64826 0.00192 -0.00389 0.02422 0.02003 2.66829 R5 2.05510 0.00042 -0.00002 0.00317 0.00315 2.05825 R6 2.67028 -0.00340 -0.00016 0.00171 0.00139 2.67168 R7 2.80503 -0.00159 -0.00143 0.00103 -0.00042 2.80462 R8 2.64716 -0.00132 0.00095 -0.01148 -0.01052 2.63664 R9 2.84046 -0.00015 0.00187 -0.01193 -0.00989 2.83057 R10 2.63121 0.00422 0.00391 0.01315 0.01736 2.64857 R11 2.05870 0.00024 0.00049 -0.00037 0.00012 2.05883 R12 2.05457 0.00051 -0.00010 0.00252 0.00242 2.05699 R13 2.08735 -0.00016 0.00009 0.00316 0.00325 2.09061 R14 3.47235 0.00121 -0.00013 0.01133 0.01100 3.48335 R15 2.09869 0.00043 -0.00085 0.00181 0.00096 2.09965 R16 2.09292 -0.00002 0.00124 -0.00540 -0.00416 2.08876 R17 2.69204 0.00400 0.01012 -0.03020 -0.01998 2.67205 R18 2.10001 -0.00059 0.00062 -0.00263 -0.00201 2.09800 R19 3.19766 -0.00079 -0.00542 0.00503 -0.00050 3.19716 R20 2.75940 0.00172 0.00047 0.00343 0.00390 2.76330 A1 2.10337 -0.00084 -0.00048 -0.00553 -0.00622 2.09715 A2 2.09248 0.00045 -0.00021 0.00011 -0.00091 2.09157 A3 2.08703 0.00040 0.00071 0.00669 0.00658 2.09362 A4 2.09189 0.00067 0.00122 0.00041 0.00153 2.09341 A5 2.09164 -0.00008 -0.00054 -0.00303 -0.00334 2.08830 A6 2.09965 -0.00059 -0.00109 0.00266 0.00180 2.10146 A7 2.08766 0.00002 0.00052 -0.00275 -0.00245 2.08521 A8 2.12374 -0.00050 0.00082 -0.00512 -0.00375 2.11999 A9 2.07113 0.00049 -0.00122 0.00830 0.00665 2.07778 A10 2.09542 -0.00044 -0.00079 -0.00145 -0.00225 2.09317 A11 2.06388 0.00077 0.00159 0.00231 0.00341 2.06730 A12 2.12363 -0.00033 -0.00087 -0.00127 -0.00185 2.12178 A13 2.09613 0.00007 -0.00013 0.00407 0.00382 2.09995 A14 2.09733 -0.00064 0.00085 -0.00620 -0.00607 2.09126 A15 2.08839 0.00065 -0.00036 0.00455 0.00347 2.09186 A16 2.09130 0.00055 -0.00029 0.00606 0.00548 2.09678 A17 2.09458 -0.00072 0.00059 -0.00117 -0.00192 2.09266 A18 2.09460 0.00031 0.00048 -0.00012 -0.00099 2.09361 A19 1.98164 -0.00014 0.00060 -0.00990 -0.00890 1.97274 A20 1.92348 0.00058 -0.00497 0.02460 0.01851 1.94199 A21 1.93232 -0.00066 0.00135 -0.00711 -0.00558 1.92674 A22 1.89683 -0.00034 -0.00106 -0.00893 -0.00939 1.88744 A23 1.82060 0.00022 0.00142 -0.00007 0.00119 1.82179 A24 1.90533 0.00033 0.00312 0.00000 0.00325 1.90858 A25 1.96146 -0.00052 -0.00186 0.00317 0.00127 1.96273 A26 1.91801 -0.00024 0.00635 -0.01663 -0.01074 1.90726 A27 1.97774 -0.00003 -0.00130 0.00065 -0.00039 1.97734 A28 1.90953 0.00049 -0.00229 0.00311 0.00083 1.91036 A29 1.90240 -0.00006 -0.00058 0.00128 0.00067 1.90307 A30 1.78620 0.00048 -0.00024 0.00894 0.00897 1.79516 A31 1.75993 0.00003 0.00136 0.00178 0.00114 1.76106 A32 1.82669 -0.00100 0.00304 -0.01485 -0.01149 1.81520 A33 1.89902 0.00088 -0.00357 0.01582 0.01268 1.91170 A34 2.10753 -0.00092 0.00192 -0.00976 -0.00937 2.09816 D1 -0.03539 0.00086 0.00558 0.02903 0.03456 -0.00083 D2 3.10818 0.00024 0.02170 0.00548 0.02717 3.13535 D3 3.07974 0.00159 0.02029 0.08512 0.10521 -3.09823 D4 -0.05987 0.00097 0.03641 0.06157 0.09782 0.03795 D5 0.02339 -0.00040 0.00297 0.00319 0.00613 0.02952 D6 3.08600 0.00156 0.03056 0.07258 0.10310 -3.09408 D7 -3.09182 -0.00113 -0.01171 -0.05262 -0.06449 3.12688 D8 -0.02921 0.00083 0.01589 0.01677 0.03249 0.00328 D9 0.01817 -0.00064 -0.00601 -0.03866 -0.04477 -0.02660 D10 3.12052 -0.00031 -0.00182 -0.02535 -0.02719 3.09333 D11 -3.12541 -0.00002 -0.02220 -0.01501 -0.03733 3.12045 D12 -0.02306 0.00032 -0.01800 -0.00170 -0.01975 -0.04281 D13 0.01085 -0.00003 -0.00207 0.01677 0.01472 0.02556 D14 -3.10702 0.00010 0.00060 0.03623 0.03696 -3.07006 D15 -3.09269 -0.00033 -0.00616 0.00415 -0.00220 -3.09489 D16 0.07263 -0.00020 -0.00349 0.02362 0.02003 0.09267 D17 0.17391 -0.00002 -0.00650 0.03621 0.02987 0.20378 D18 2.30640 -0.00013 -0.01111 0.03594 0.02504 2.33144 D19 -1.86705 0.00023 -0.00962 0.04754 0.03777 -1.82927 D20 -3.00657 0.00030 -0.00232 0.04916 0.04718 -2.95939 D21 -0.87408 0.00019 -0.00693 0.04889 0.04235 -0.83173 D22 1.23566 0.00055 -0.00544 0.06049 0.05508 1.29074 D23 -0.02289 0.00050 0.01064 0.01524 0.02578 0.00289 D24 -3.10894 -0.00110 -0.01031 -0.03555 -0.04577 3.12847 D25 3.09414 0.00038 0.00792 -0.00486 0.00290 3.09705 D26 0.00809 -0.00122 -0.01303 -0.05566 -0.06865 -0.06056 D27 -1.24138 -0.00020 -0.00803 0.00789 -0.00018 -1.24156 D28 0.88944 -0.00010 -0.00774 0.00219 -0.00587 0.88357 D29 2.87555 0.00032 -0.00477 0.00313 -0.00178 2.87377 D30 1.92434 -0.00006 -0.00532 0.02769 0.02245 1.94679 D31 -2.22803 0.00004 -0.00502 0.02199 0.01676 -2.21127 D32 -0.24191 0.00046 -0.00206 0.02293 0.02084 -0.22107 D33 0.00590 -0.00030 -0.01109 -0.02525 -0.03651 -0.03061 D34 -3.05671 -0.00221 -0.03869 -0.09459 -0.13350 3.09298 D35 3.09224 0.00126 0.00974 0.02494 0.03476 3.12700 D36 0.02963 -0.00066 -0.01786 -0.04440 -0.06223 -0.03260 D37 0.70676 -0.00085 0.02715 -0.13293 -0.10574 0.60103 D38 2.67748 -0.00020 0.02476 -0.11989 -0.09529 2.58219 D39 2.88856 -0.00086 0.02392 -0.13502 -0.11108 2.77748 D40 -1.42391 -0.00022 0.02153 -0.12198 -0.10063 -1.52454 D41 -1.41906 -0.00061 0.02665 -0.13978 -0.11293 -1.53199 D42 0.55166 0.00004 0.02426 -0.12674 -0.10248 0.44918 D43 -0.95635 0.00050 0.03609 -0.12512 -0.08873 -1.04508 D44 1.20504 0.00001 0.03643 -0.13015 -0.09370 1.11134 D45 -3.06239 0.00039 0.03471 -0.12300 -0.08812 3.13268 D46 0.17590 0.00042 -0.04146 0.17197 0.13034 0.30624 D47 -1.73908 0.00123 -0.04423 0.18247 0.13843 -1.60065 Item Value Threshold Converged? Maximum Force 0.005797 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.342141 0.001800 NO RMS Displacement 0.054957 0.001200 NO Predicted change in Energy=-1.130829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.110609 -0.947413 -0.371124 2 6 0 -1.825598 -1.502306 -0.443875 3 6 0 -0.701268 -0.725378 -0.088899 4 6 0 -0.882143 0.619773 0.306896 5 6 0 -2.167231 1.159079 0.373370 6 6 0 -3.282083 0.372500 0.052774 7 1 0 0.723080 -2.284585 -0.590236 8 1 0 -3.980841 -1.561158 -0.606640 9 1 0 -1.701914 -2.534155 -0.769916 10 6 0 0.668474 -1.296725 -0.095208 11 6 0 0.332277 1.450095 0.588620 12 1 0 -2.305490 2.192206 0.690403 13 1 0 -4.284592 0.785223 0.150214 14 1 0 0.841589 1.149940 1.522565 15 16 0 1.859986 -0.167760 -0.933975 16 8 0 1.233780 1.341488 -0.495291 17 8 0 3.120750 -0.397410 -0.229718 18 1 0 0.120493 2.539295 0.625572 19 1 0 1.012493 -1.489221 0.943594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401590 0.000000 3 C 2.435955 1.411999 0.000000 4 C 2.807462 2.440693 1.413790 0.000000 5 C 2.425189 2.804919 2.431855 1.395249 0.000000 6 C 1.396876 2.425470 2.808205 2.425991 1.401564 7 H 4.066106 2.670045 2.170537 3.437570 4.597962 8 H 1.090621 2.162181 3.423767 3.897812 3.413105 9 H 2.158983 1.089180 2.176408 3.432028 3.894047 10 C 3.805210 2.526703 1.484139 2.497813 3.780445 11 C 4.303791 3.799887 2.501986 1.497872 2.525582 12 H 3.410611 3.894394 3.419524 2.155351 1.089485 13 H 2.156862 3.410628 3.896063 3.410070 2.161662 14 H 4.858479 4.244429 2.914454 2.174898 3.220828 15 S 5.062754 3.950284 2.754108 3.111148 4.437131 16 O 4.912046 4.177271 2.860332 2.375185 3.514928 17 O 6.257183 5.072772 3.838647 4.164826 5.545189 18 H 4.857011 4.611456 3.441490 2.188926 2.683707 19 H 4.361423 3.159114 2.141606 2.905665 4.177235 6 7 8 9 10 6 C 0.000000 7 H 4.849216 0.000000 8 H 2.159195 4.759253 0.000000 9 H 3.409164 2.444416 2.483322 0.000000 10 C 4.291283 1.106301 4.684828 2.757754 0.000000 11 C 3.809454 3.935768 5.394374 4.675233 2.850557 12 H 2.161397 5.554632 4.310089 4.983506 4.651268 13 H 1.088512 5.920200 2.484068 4.305245 5.378439 14 H 4.446276 4.034096 5.927849 5.029655 2.938252 15 S 5.263690 2.427274 6.013648 4.279472 1.843310 16 O 4.651056 3.663091 5.969088 4.869736 2.727600 17 O 6.455140 3.072495 7.206176 5.302414 2.615438 18 H 4.074386 5.011100 5.928996 5.568523 3.941428 19 H 4.764761 1.751856 5.228937 3.375798 1.111087 11 12 13 14 15 11 C 0.000000 12 H 2.742062 0.000000 13 H 4.685054 2.487620 0.000000 14 H 1.105326 3.418029 5.319220 0.000000 15 S 2.696228 5.055614 6.311852 2.967836 0.000000 16 O 1.413989 3.828318 5.583774 2.064521 1.691865 17 O 3.443623 6.082501 7.508799 3.264868 1.462273 18 H 1.110213 2.451544 4.765240 1.804129 3.575775 19 H 3.037809 4.962462 5.819077 2.707321 2.447401 16 17 18 19 16 O 0.000000 17 O 2.579720 0.000000 18 H 1.982545 4.284542 0.000000 19 H 3.183123 2.648294 4.138326 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 -2.978654 -0.952447 -0.213075 2 6 0 -1.703946 -1.504631 -0.026885 3 6 0 -0.599924 -0.660645 0.223246 4 6 0 -0.787606 0.740353 0.251230 5 6 0 -2.062151 1.275872 0.062890 6 6 0 -3.159991 0.431209 -0.150824 7 1 0 0.831023 -2.292276 0.260672 8 1 0 -3.836912 -1.607836 -0.365755 9 1 0 -1.572983 -2.584995 -0.071346 10 6 0 0.752910 -1.211845 0.485328 11 6 0 0.413744 1.617832 0.425610 12 1 0 -2.206801 2.355173 0.097018 13 1 0 -4.158496 0.852691 -0.251816 14 1 0 0.831662 1.563310 1.447430 15 16 0 2.037281 -0.326991 -0.497126 16 8 0 1.405687 1.242513 -0.509565 17 8 0 3.225396 -0.369141 0.354254 18 1 0 0.221950 2.680827 0.169038 19 1 0 0.999108 -1.136219 1.566152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4178391 0.6910873 0.5690441 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 341.0660008799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001484 0.000115 0.001656 Ang= -0.26 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) = -0.781429279670E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-08 -V/T= 0.9977 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 0.004304201 -0.002972825 0.002736386 2 6 0.003717779 0.006266858 0.001571090 3 6 -0.006340737 -0.003088506 -0.001833302 4 6 -0.002075468 -0.006742148 -0.002484482 5 6 -0.004920480 -0.000765416 0.000680954 6 6 0.002044055 0.001861719 0.001604737 7 1 -0.000061756 0.000934330 -0.000151289 8 1 0.000961383 0.000713916 -0.001286043 9 1 0.000553831 0.001206882 0.000751050 10 6 -0.001877319 -0.000567090 -0.001277301 11 6 -0.003230972 0.002990990 0.007937939 12 1 -0.000574504 0.000172763 -0.000514959 13 1 0.000234986 0.000752902 -0.001096621 14 1 -0.000129122 0.000164139 0.002365660 15 16 -0.001158776 0.001016180 0.000602237 16 8 0.008695258 -0.002254554 -0.010795862 17 8 -0.000084683 -0.000062689 0.000603803 18 1 -0.000268699 0.000336376 0.000564332 19 1 0.000211023 0.000036173 0.000021669 ------------------------------------------------------------------- Cartesian Forces: Max 0.010795862 RMS 0.003072573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011963429 RMS 0.001945592 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -4.11D-04 DEPred=-1.13D-03 R= 3.64D-01 Trust test= 3.64D-01 RLast= 4.67D-01 DXMaxT set to 6.00D-01 ITU= 0 0 0 -1 0 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00240 0.00321 0.00973 0.01007 Eigenvalues --- 0.01365 0.01462 0.01631 0.01917 0.02377 Eigenvalues --- 0.02876 0.04024 0.05986 0.06435 0.06784 Eigenvalues --- 0.07538 0.09791 0.10037 0.10727 0.11713 Eigenvalues --- 0.12895 0.13650 0.14875 0.15435 0.15875 Eigenvalues --- 0.15988 0.17891 0.19315 0.21562 0.22002 Eigenvalues --- 0.22159 0.23150 0.23712 0.24365 0.25466 Eigenvalues --- 0.31701 0.31790 0.32071 0.32462 0.32737 Eigenvalues --- 0.32855 0.34080 0.34660 0.34739 0.35321 Eigenvalues --- 0.36833 0.40971 0.50266 0.51547 0.68763 Eigenvalues --- 0.96401 RFO step: Lambda=-1.02723848D-03 EMin= 2.09160324D-03 Quartic linear search produced a step of -0.36133. Iteration 1 RMS(Cart)= 0.02308793 RMS(Int)= 0.00092852 Iteration 2 RMS(Cart)= 0.00093871 RMS(Int)= 0.00068120 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00068120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64862 -0.00438 -0.00448 -0.00478 -0.00896 2.63966 R2 2.63971 0.00033 0.00645 -0.01606 -0.00951 2.63020 R3 2.06097 -0.00089 -0.00107 -0.00177 -0.00284 2.05813 R4 2.66829 -0.01047 -0.00724 -0.01106 -0.01807 2.65022 R5 2.05825 -0.00131 -0.00114 0.00001 -0.00113 2.05712 R6 2.67168 -0.00231 -0.00050 -0.00289 -0.00355 2.66813 R7 2.80462 -0.00151 0.00015 -0.00426 -0.00416 2.80045 R8 2.63664 0.00250 0.00380 -0.00205 0.00144 2.63808 R9 2.83057 0.00472 0.00357 0.00204 0.00560 2.83617 R10 2.64857 -0.00431 -0.00627 0.01545 0.00896 2.65753 R11 2.05883 0.00009 -0.00005 0.00187 0.00182 2.06065 R12 2.05699 -0.00003 -0.00087 0.00206 0.00118 2.05817 R13 2.09061 -0.00077 -0.00118 0.00015 -0.00103 2.08958 R14 3.48335 -0.00007 -0.00397 0.00495 0.00102 3.48437 R15 2.09965 0.00008 -0.00035 0.00000 -0.00034 2.09931 R16 2.08876 0.00189 0.00150 0.00140 0.00290 2.09166 R17 2.67205 0.01196 0.00722 0.03332 0.04053 2.71259 R18 2.09800 0.00040 0.00073 -0.00229 -0.00156 2.09644 R19 3.19716 -0.00204 0.00018 -0.03096 -0.03071 3.16645 R20 2.76330 0.00023 -0.00141 0.00422 0.00281 2.76611 A1 2.09715 0.00094 0.00225 0.00068 -0.00053 2.09662 A2 2.09157 -0.00073 0.00033 -0.00133 -0.00479 2.08678 A3 2.09362 -0.00016 -0.00238 0.00603 -0.00025 2.09337 A4 2.09341 0.00126 -0.00055 0.00660 0.00638 2.09979 A5 2.08830 0.00013 0.00121 -0.00217 -0.00118 2.08712 A6 2.10146 -0.00138 -0.00065 -0.00437 -0.00523 2.09623 A7 2.08521 0.00062 0.00089 -0.00103 -0.00016 2.08505 A8 2.11999 -0.00195 0.00135 -0.00684 -0.00546 2.11453 A9 2.07778 0.00134 -0.00240 0.00806 0.00568 2.08346 A10 2.09317 0.00009 0.00081 -0.00230 -0.00209 2.09107 A11 2.06730 -0.00062 -0.00123 0.00143 0.00058 2.06787 A12 2.12178 0.00053 0.00067 0.00006 0.00098 2.12276 A13 2.09995 -0.00167 -0.00138 -0.00025 -0.00209 2.09787 A14 2.09126 0.00147 0.00219 -0.00171 0.00109 2.09235 A15 2.09186 0.00021 -0.00125 0.00173 0.00108 2.09294 A16 2.09678 -0.00122 -0.00198 -0.00216 -0.00400 2.09279 A17 2.09266 0.00103 0.00069 -0.00085 0.00038 2.09303 A18 2.09361 0.00020 0.00036 0.00209 0.00300 2.09661 A19 1.97274 -0.00007 0.00322 -0.00617 -0.00296 1.96979 A20 1.94199 0.00140 -0.00669 0.01792 0.01152 1.95351 A21 1.92674 -0.00056 0.00202 -0.00485 -0.00296 1.92378 A22 1.88744 -0.00100 0.00339 -0.01144 -0.00824 1.87920 A23 1.82179 0.00034 -0.00043 0.00277 0.00237 1.82416 A24 1.90858 -0.00020 -0.00118 0.00070 -0.00046 1.90812 A25 1.96273 -0.00059 -0.00046 0.00023 -0.00025 1.96248 A26 1.90726 -0.00092 0.00388 -0.00752 -0.00346 1.90381 A27 1.97734 0.00033 0.00014 -0.00195 -0.00188 1.97547 A28 1.91036 0.00099 -0.00030 0.00923 0.00896 1.91932 A29 1.90307 -0.00049 -0.00024 -0.00359 -0.00383 1.89924 A30 1.79516 0.00084 -0.00324 0.00441 0.00102 1.79619 A31 1.76106 0.00128 -0.00041 0.00600 0.00633 1.76740 A32 1.81520 -0.00074 0.00415 -0.01540 -0.01138 1.80382 A33 1.91170 0.00006 -0.00458 0.00559 0.00097 1.91267 A34 2.09816 -0.00210 0.00339 -0.00660 -0.00246 2.09571 D1 -0.00083 0.00025 -0.01249 0.10273 0.09038 0.08955 D2 3.13535 0.00043 -0.00982 0.11607 0.10629 -3.04155 D3 -3.09823 -0.00099 -0.03802 -0.03787 -0.07533 3.10962 D4 0.03795 -0.00081 -0.03535 -0.02453 -0.05942 -0.02148 D5 0.02952 -0.00053 -0.00221 -0.10668 -0.10865 -0.07912 D6 -3.09408 -0.00106 -0.03726 -0.04769 -0.08487 3.10424 D7 3.12688 0.00070 0.02330 0.03389 0.05758 -3.09873 D8 0.00328 0.00017 -0.01174 0.09289 0.08135 0.08463 D9 -0.02660 0.00023 0.01618 -0.04673 -0.03036 -0.05696 D10 3.09333 0.00028 0.00982 -0.03662 -0.02677 3.06655 D11 3.12045 0.00004 0.01349 -0.06018 -0.04637 3.07408 D12 -0.04281 0.00010 0.00714 -0.05007 -0.04278 -0.08559 D13 0.02556 -0.00043 -0.00532 -0.00547 -0.01082 0.01474 D14 -3.07006 -0.00055 -0.01335 0.01418 0.00067 -3.06940 D15 -3.09489 -0.00044 0.00080 -0.01515 -0.01421 -3.10910 D16 0.09267 -0.00056 -0.00724 0.00450 -0.00272 0.08995 D17 0.20378 -0.00020 -0.01079 0.03303 0.02222 0.22599 D18 2.33144 -0.00052 -0.00905 0.02695 0.01785 2.34929 D19 -1.82927 -0.00021 -0.01365 0.03663 0.02304 -1.80623 D20 -2.95939 -0.00015 -0.01705 0.04299 0.02573 -2.93366 D21 -0.83173 -0.00048 -0.01530 0.03691 0.02136 -0.81036 D22 1.29074 -0.00017 -0.01990 0.04659 0.02655 1.31730 D23 0.00289 0.00017 -0.00932 0.00174 -0.00771 -0.00482 D24 3.12847 0.00061 0.01654 -0.01502 0.00142 3.12990 D25 3.09705 0.00026 -0.00105 -0.01850 -0.01958 3.07746 D26 -0.06056 0.00070 0.02481 -0.03526 -0.01045 -0.07101 D27 -1.24156 -0.00068 0.00006 -0.02097 -0.02084 -1.26240 D28 0.88357 -0.00046 0.00212 -0.01436 -0.01205 0.87152 D29 2.87377 0.00019 0.00064 -0.01477 -0.01403 2.85974 D30 1.94679 -0.00079 -0.00811 -0.00092 -0.00905 1.93774 D31 -2.21127 -0.00057 -0.00606 0.00569 -0.00026 -2.21152 D32 -0.22107 0.00008 -0.00753 0.00528 -0.00223 -0.22330 D33 -0.03061 0.00039 0.01319 0.05428 0.06754 0.03692 D34 3.09298 0.00093 0.04824 -0.00478 0.04368 3.13666 D35 3.12700 -0.00006 -0.01256 0.07108 0.05840 -3.09779 D36 -0.03260 0.00048 0.02248 0.01202 0.03455 0.00195 D37 0.60103 -0.00061 0.03821 -0.07288 -0.03484 0.56619 D38 2.58219 -0.00032 0.03443 -0.06962 -0.03521 2.54698 D39 2.77748 -0.00047 0.04014 -0.07672 -0.03671 2.74077 D40 -1.52454 -0.00018 0.03636 -0.07347 -0.03708 -1.56162 D41 -1.53199 -0.00069 0.04080 -0.07908 -0.03844 -1.57043 D42 0.44918 -0.00040 0.03703 -0.07583 -0.03881 0.41037 D43 -1.04508 0.00085 0.03206 -0.04210 -0.01008 -1.05516 D44 1.11134 0.00017 0.03386 -0.04070 -0.00680 1.10455 D45 3.13268 0.00045 0.03184 -0.03867 -0.00683 3.12585 D46 0.30624 0.00020 -0.04710 0.07695 0.02989 0.33612 D47 -1.60065 0.00044 -0.05002 0.08956 0.03941 -1.56124 Item Value Threshold Converged? Maximum Force 0.011963 0.000450 NO RMS Force 0.001946 0.000300 NO Maximum Displacement 0.123982 0.001800 NO RMS Displacement 0.023146 0.001200 NO Predicted change in Energy=-7.754750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108847 -0.965691 -0.305516 2 6 0 -1.822235 -1.496764 -0.422909 3 6 0 -0.703389 -0.723288 -0.081226 4 6 0 -0.882626 0.619546 0.316482 5 6 0 -2.168947 1.157903 0.382783 6 6 0 -3.284136 0.368704 0.049297 7 1 0 0.708711 -2.272210 -0.627897 8 1 0 -3.967337 -1.566478 -0.602539 9 1 0 -1.691776 -2.512861 -0.791066 10 6 0 0.662630 -1.297219 -0.108315 11 6 0 0.334879 1.454647 0.586295 12 1 0 -2.309589 2.191574 0.700317 13 1 0 -4.287513 0.788533 0.105861 14 1 0 0.843353 1.168785 1.526973 15 16 0 1.867672 -0.168290 -0.928791 16 8 0 1.242748 1.331374 -0.518722 17 8 0 3.108317 -0.402162 -0.188047 18 1 0 0.121241 2.542979 0.611431 19 1 0 1.007996 -1.515594 0.924713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.428023 1.402437 0.000000 4 C 2.802841 2.430706 1.411914 0.000000 5 C 2.422152 2.795820 2.429413 1.396011 0.000000 6 C 1.391844 2.416631 2.805306 2.429312 1.406305 7 H 4.047798 2.655000 2.166110 3.433141 4.589996 8 H 1.089116 2.153738 3.411172 3.890854 3.409886 9 H 2.153506 1.088583 2.164106 3.419556 3.883314 10 C 3.791152 2.512637 1.481937 2.498451 3.779766 11 C 4.302628 3.792421 2.503394 1.500836 2.529549 12 H 3.408641 3.886256 3.418642 2.157504 1.090451 13 H 2.153088 3.402907 3.894426 3.415578 2.168281 14 H 4.851174 4.244120 2.925518 2.178522 3.222304 15 S 5.078391 3.954260 2.763465 3.120181 4.446718 16 O 4.925276 4.171530 2.863649 2.391961 3.533053 17 O 6.243756 5.056051 3.826699 4.150429 5.532555 18 H 4.856441 4.600704 3.439227 2.189597 2.686201 19 H 4.331772 3.134748 2.137404 2.916028 4.187391 6 7 8 9 10 6 C 0.000000 7 H 4.834858 0.000000 8 H 2.153273 4.729073 0.000000 9 H 3.397829 2.418031 2.471713 0.000000 10 C 4.286852 1.105757 4.664049 2.736268 0.000000 11 C 3.816399 3.937445 5.389766 4.663215 2.857038 12 H 2.167123 5.549744 4.309120 4.973694 4.653992 13 H 1.089138 5.904981 2.480004 4.294361 5.375886 14 H 4.456436 4.062271 5.929522 5.035346 2.964457 15 S 5.271256 2.420786 6.009051 4.264464 1.843851 16 O 4.662838 3.644575 5.962345 4.843939 2.722952 17 O 6.443137 3.073866 7.182779 5.278216 2.605545 18 H 4.079223 5.006705 5.922654 5.551175 3.944395 19 H 4.768577 1.752894 5.204712 3.350702 1.110906 11 12 13 14 15 11 C 0.000000 12 H 2.747594 0.000000 13 H 4.694788 2.496815 0.000000 14 H 1.106860 3.416212 5.337597 0.000000 15 S 2.697936 5.066799 6.314453 2.977881 0.000000 16 O 1.435439 3.852934 5.591830 2.090651 1.675612 17 O 3.426267 6.072097 7.496828 3.246418 1.463761 18 H 1.109387 2.457706 4.771875 1.802240 3.573972 19 H 3.064301 4.979942 5.832832 2.756033 2.447396 16 17 18 19 16 O 0.000000 17 O 2.568042 0.000000 18 H 2.000752 4.270321 0.000000 19 H 3.200600 2.624750 4.166112 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 -2.983258 -0.951506 -0.164466 2 6 0 -1.702956 -1.493227 -0.028245 3 6 0 -0.603384 -0.657901 0.216708 4 6 0 -0.789157 0.741193 0.255783 5 6 0 -2.064383 1.277444 0.068495 6 6 0 -3.161393 0.428891 -0.164363 7 1 0 0.818986 -2.291481 0.198970 8 1 0 -3.823957 -1.608075 -0.384272 9 1 0 -1.561439 -2.568390 -0.123173 10 6 0 0.746880 -1.218902 0.457955 11 6 0 0.416476 1.618781 0.425491 12 1 0 -2.211076 2.357212 0.109319 13 1 0 -4.156557 0.848270 -0.305750 14 1 0 0.831394 1.573134 1.450624 15 16 0 2.045177 -0.323899 -0.497650 16 8 0 1.417888 1.229599 -0.526452 17 8 0 3.208314 -0.367089 0.389956 18 1 0 0.224767 2.679713 0.163940 19 1 0 0.992474 -1.176718 1.540552 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243047 0.6907431 0.5694223 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 341.1650306565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000503 0.000389 Ang= -0.08 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) = -0.779525435435E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9977 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 0.000510492 0.000361515 -0.012425017 2 6 0.002595390 -0.001944300 0.001540655 3 6 -0.000442706 -0.000209860 -0.000352632 4 6 -0.000391575 -0.001754011 -0.001248300 5 6 -0.005891422 -0.001525226 -0.000902626 6 6 0.003380411 0.006177304 0.009884256 7 1 0.000045436 0.000210288 -0.000012577 8 1 -0.000733722 -0.001361335 0.002867592 9 1 0.000138664 -0.000664014 0.001914729 10 6 -0.000421782 -0.000948800 -0.001890417 11 6 0.000598467 0.001351699 0.000421561 12 1 -0.000572654 -0.000421631 -0.001425228 13 1 0.000827603 0.000900963 -0.000311810 14 1 0.000635952 -0.000091785 -0.000504122 15 16 0.000956694 -0.002313248 0.000896794 16 8 -0.002635185 0.002480842 0.001755110 17 8 0.000325843 -0.000136106 0.000019635 18 1 0.000519242 -0.000188210 -0.000399889 19 1 0.000554851 0.000075917 0.000172286 ------------------------------------------------------------------- Cartesian Forces: Max 0.012425017 RMS 0.002677825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007030393 RMS 0.001225996 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 18 DE= 1.90D-04 DEPred=-7.75D-04 R=-2.46D-01 Trust test=-2.46D-01 RLast= 3.07D-01 DXMaxT set to 3.00D-01 ITU= -1 0 0 0 -1 0 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55823. Iteration 1 RMS(Cart)= 0.01295919 RMS(Int)= 0.00026313 Iteration 2 RMS(Cart)= 0.00029263 RMS(Int)= 0.00017382 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63966 0.00215 0.00500 0.00000 0.00492 2.64458 R2 2.63020 0.00530 0.00531 0.00000 0.00525 2.63545 R3 2.05813 0.00055 0.00159 0.00000 0.00159 2.05972 R4 2.65022 -0.00108 0.01009 0.00000 0.01007 2.66029 R5 2.05712 -0.00001 0.00063 0.00000 0.00063 2.05775 R6 2.66813 0.00105 0.00198 0.00000 0.00204 2.67017 R7 2.80045 0.00033 0.00232 0.00000 0.00233 2.80278 R8 2.63808 0.00149 -0.00080 0.00000 -0.00072 2.63735 R9 2.83617 0.00119 -0.00313 0.00000 -0.00314 2.83303 R10 2.65753 -0.00703 -0.00500 0.00000 -0.00498 2.65255 R11 2.06065 -0.00074 -0.00102 0.00000 -0.00102 2.05964 R12 2.05817 -0.00043 -0.00066 0.00000 -0.00066 2.05751 R13 2.08958 -0.00018 0.00057 0.00000 0.00057 2.09015 R14 3.48437 -0.00050 -0.00057 0.00000 -0.00056 3.48381 R15 2.09931 0.00032 0.00019 0.00000 0.00019 2.09950 R16 2.09166 -0.00011 -0.00162 0.00000 -0.00162 2.09004 R17 2.71259 -0.00204 -0.02263 0.00000 -0.02263 2.68996 R18 2.09644 -0.00029 0.00087 0.00000 0.00087 2.09731 R19 3.16645 0.00278 0.01715 0.00000 0.01714 3.18359 R20 2.76611 0.00031 -0.00157 0.00000 -0.00157 2.76454 A1 2.09662 0.00018 0.00030 0.00000 0.00116 2.09778 A2 2.08678 0.00001 0.00267 0.00000 0.00371 2.09049 A3 2.09337 0.00018 0.00014 0.00000 0.00118 2.09455 A4 2.09979 -0.00128 -0.00356 0.00000 -0.00363 2.09617 A5 2.08712 0.00090 0.00066 0.00000 0.00071 2.08783 A6 2.09623 0.00039 0.00292 0.00000 0.00297 2.09919 A7 2.08505 -0.00023 0.00009 0.00000 0.00012 2.08517 A8 2.11453 -0.00021 0.00305 0.00000 0.00299 2.11752 A9 2.08346 0.00044 -0.00317 0.00000 -0.00313 2.08033 A10 2.09107 0.00119 0.00117 0.00000 0.00131 2.09239 A11 2.06787 0.00003 -0.00032 0.00000 -0.00035 2.06752 A12 2.12276 -0.00120 -0.00055 0.00000 -0.00065 2.12211 A13 2.09787 0.00013 0.00116 0.00000 0.00129 2.09916 A14 2.09235 0.00072 -0.00061 0.00000 -0.00067 2.09168 A15 2.09294 -0.00085 -0.00060 0.00000 -0.00066 2.09228 A16 2.09279 0.00018 0.00223 0.00000 0.00224 2.09502 A17 2.09303 0.00100 -0.00021 0.00000 -0.00018 2.09285 A18 2.09661 -0.00113 -0.00167 0.00000 -0.00165 2.09496 A19 1.96979 0.00024 0.00165 0.00000 0.00162 1.97140 A20 1.95351 -0.00028 -0.00643 0.00000 -0.00638 1.94713 A21 1.92378 0.00030 0.00165 0.00000 0.00166 1.92544 A22 1.87920 0.00030 0.00460 0.00000 0.00458 1.88378 A23 1.82416 0.00001 -0.00132 0.00000 -0.00132 1.82285 A24 1.90812 -0.00057 0.00026 0.00000 0.00025 1.90837 A25 1.96248 0.00051 0.00014 0.00000 0.00014 1.96262 A26 1.90381 -0.00015 0.00193 0.00000 0.00196 1.90577 A27 1.97547 0.00045 0.00105 0.00000 0.00103 1.97650 A28 1.91932 -0.00069 -0.00500 0.00000 -0.00501 1.91430 A29 1.89924 0.00003 0.00214 0.00000 0.00214 1.90138 A30 1.79619 -0.00026 -0.00057 0.00000 -0.00058 1.79561 A31 1.76740 0.00032 -0.00353 0.00000 -0.00347 1.76393 A32 1.80382 0.00025 0.00636 0.00000 0.00635 1.81017 A33 1.91267 0.00025 -0.00054 0.00000 -0.00058 1.91210 A34 2.09571 -0.00004 0.00137 0.00000 0.00140 2.09711 D1 0.08955 -0.00218 -0.05045 0.00000 -0.05049 0.03906 D2 -3.04155 -0.00251 -0.05933 0.00000 -0.05935 -3.10089 D3 3.10962 0.00132 0.04205 0.00000 0.04195 -3.13161 D4 -0.02148 0.00099 0.03317 0.00000 0.03310 0.01162 D5 -0.07912 0.00246 0.06065 0.00000 0.06060 -0.01852 D6 3.10424 0.00113 0.04738 0.00000 0.04737 -3.13158 D7 -3.09873 -0.00104 -0.03214 0.00000 -0.03224 -3.13097 D8 0.08463 -0.00238 -0.04541 0.00000 -0.04547 0.03916 D9 -0.05696 0.00073 0.01695 0.00000 0.01693 -0.04003 D10 3.06655 0.00066 0.01495 0.00000 0.01495 3.08150 D11 3.07408 0.00107 0.02588 0.00000 0.02583 3.09991 D12 -0.08559 0.00100 0.02388 0.00000 0.02385 -0.06174 D13 0.01474 0.00035 0.00604 0.00000 0.00605 0.02079 D14 -3.06940 0.00004 -0.00037 0.00000 -0.00035 -3.06975 D15 -3.10910 0.00042 0.00793 0.00000 0.00792 -3.10117 D16 0.08995 0.00011 0.00152 0.00000 0.00152 0.09147 D17 0.22599 0.00026 -0.01240 0.00000 -0.01242 0.21358 D18 2.34929 0.00062 -0.00996 0.00000 -0.00998 2.33931 D19 -1.80623 -0.00009 -0.01286 0.00000 -0.01286 -1.81910 D20 -2.93366 0.00019 -0.01436 0.00000 -0.01436 -2.94802 D21 -0.81036 0.00055 -0.01193 0.00000 -0.01192 -0.82228 D22 1.31730 -0.00017 -0.01482 0.00000 -0.01480 1.30250 D23 -0.00482 0.00002 0.00430 0.00000 0.00434 -0.00048 D24 3.12990 0.00007 -0.00080 0.00000 -0.00079 3.12911 D25 3.07746 0.00038 0.01093 0.00000 0.01096 3.08842 D26 -0.07101 0.00043 0.00583 0.00000 0.00583 -0.06518 D27 -1.26240 0.00059 0.01164 0.00000 0.01163 -1.25077 D28 0.87152 -0.00005 0.00673 0.00000 0.00673 0.87825 D29 2.85974 -0.00021 0.00783 0.00000 0.00783 2.86757 D30 1.93774 0.00019 0.00505 0.00000 0.00504 1.94278 D31 -2.21152 -0.00045 0.00014 0.00000 0.00014 -2.21138 D32 -0.22330 -0.00060 0.00125 0.00000 0.00125 -0.22206 D33 0.03692 -0.00145 -0.03770 0.00000 -0.03771 -0.00079 D34 3.13666 -0.00006 -0.02438 0.00000 -0.02443 3.11223 D35 -3.09779 -0.00150 -0.03260 0.00000 -0.03258 -3.13037 D36 0.00195 -0.00011 -0.01928 0.00000 -0.01930 -0.01735 D37 0.56619 -0.00056 0.01945 0.00000 0.01947 0.58566 D38 2.54698 -0.00010 0.01966 0.00000 0.01968 2.56666 D39 2.74077 -0.00023 0.02049 0.00000 0.02051 2.76128 D40 -1.56162 0.00023 0.02070 0.00000 0.02071 -1.54091 D41 -1.57043 -0.00035 0.02146 0.00000 0.02146 -1.54896 D42 0.41037 0.00011 0.02167 0.00000 0.02167 0.43203 D43 -1.05516 0.00002 0.00563 0.00000 0.00560 -1.04956 D44 1.10455 0.00010 0.00380 0.00000 0.00379 1.10833 D45 3.12585 -0.00029 0.00381 0.00000 0.00379 3.12964 D46 0.33612 0.00055 -0.01669 0.00000 -0.01667 0.31946 D47 -1.56124 0.00004 -0.02200 0.00000 -0.02200 -1.58324 Item Value Threshold Converged? Maximum Force 0.007030 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.069166 0.001800 NO RMS Displacement 0.012936 0.001200 NO Predicted change in Energy=-3.193154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.109897 -0.955581 -0.342117 2 6 0 -1.824008 -1.500002 -0.434670 3 6 0 -0.702162 -0.724520 -0.085543 4 6 0 -0.882394 0.619630 0.311093 5 6 0 -2.168017 1.158646 0.377519 6 6 0 -3.283224 0.371118 0.051327 7 1 0 0.716860 -2.279235 -0.606983 8 1 0 -3.975392 -1.563763 -0.604864 9 1 0 -1.697031 -2.525085 -0.779374 10 6 0 0.665986 -1.296992 -0.101036 11 6 0 0.333380 1.452090 0.587561 12 1 0 -2.307166 2.192033 0.694783 13 1 0 -4.286210 0.787241 0.130823 14 1 0 0.842320 1.158249 1.524514 15 16 0 1.863494 -0.167947 -0.931649 16 8 0 1.237759 1.337094 -0.505656 17 8 0 3.115482 -0.399459 -0.211168 18 1 0 0.120752 2.540918 0.619278 19 1 0 1.010620 -1.500946 0.935288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399454 0.000000 3 C 2.432367 1.407764 0.000000 4 C 2.805306 2.436316 1.412992 0.000000 5 C 2.423834 2.801143 2.430941 1.395627 0.000000 6 C 1.394622 2.422105 2.807318 2.427595 1.403670 7 H 4.057867 2.663251 2.168562 3.435680 4.594647 8 H 1.089956 2.159048 3.418781 3.895231 3.412213 9 H 2.156554 1.088916 2.170990 3.426658 3.889743 10 C 3.798944 2.520435 1.483170 2.498154 3.780310 11 C 4.303178 3.796594 2.502609 1.499177 2.527294 12 H 3.409841 3.891044 3.419244 2.156303 1.089912 13 H 2.155184 3.407889 3.895849 3.412705 2.164612 14 H 4.855163 4.244291 2.919337 2.176497 3.221448 15 S 5.069766 3.952091 2.758307 3.115218 4.441491 16 O 4.917847 4.174754 2.861825 2.382621 3.522947 17 O 6.251541 5.065541 3.833517 4.158643 5.539820 18 H 4.856633 4.606726 3.440501 2.189207 2.684695 19 H 4.348315 3.148316 2.139755 2.910320 4.181897 6 7 8 9 10 6 C 0.000000 7 H 4.843388 0.000000 8 H 2.157185 4.746487 0.000000 9 H 3.405005 2.432495 2.479017 0.000000 10 C 4.289763 1.106061 4.676259 2.748127 0.000000 11 C 3.812594 3.936594 5.392845 4.670011 2.853462 12 H 2.163899 5.552618 4.310229 4.979619 4.652554 13 H 1.088789 5.914249 2.482955 4.301606 5.377921 14 H 4.450839 4.046642 5.929077 5.032211 2.949868 15 S 5.267403 2.424399 6.012294 4.272776 1.843552 16 O 4.656461 3.655057 5.966722 4.858430 2.725629 17 O 6.450281 3.073046 7.196604 5.291637 2.611078 18 H 4.076476 5.009284 5.926663 5.561020 3.942802 19 H 4.766875 1.752320 5.218844 3.364565 1.111007 11 12 13 14 15 11 C 0.000000 12 H 2.744357 0.000000 13 H 4.689483 2.491608 0.000000 14 H 1.106003 3.417078 5.327461 0.000000 15 S 2.696992 5.060552 6.313485 2.972260 0.000000 16 O 1.423463 3.839071 5.587637 2.076041 1.684685 17 O 3.436029 6.077968 7.504017 3.256734 1.462931 18 H 1.109848 2.454019 4.768154 1.803299 3.574978 19 H 3.049588 4.970275 5.825751 2.728888 2.447393 16 17 18 19 16 O 0.000000 17 O 2.574526 0.000000 18 H 1.990570 4.278302 0.000000 19 H 3.190984 2.637817 4.150709 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 -2.980747 -0.952099 -0.191548 2 6 0 -1.703401 -1.499788 -0.027550 3 6 0 -0.601422 -0.659549 0.220318 4 6 0 -0.788362 0.740634 0.253245 5 6 0 -2.063212 1.276593 0.065412 6 6 0 -3.160889 0.430401 -0.156740 7 1 0 0.825835 -2.292164 0.233237 8 1 0 -3.831715 -1.608289 -0.373956 9 1 0 -1.567479 -2.578122 -0.094343 10 6 0 0.750335 -1.215081 0.473159 11 6 0 0.414855 1.618192 0.425568 12 1 0 -2.208620 2.356123 0.102564 13 1 0 -4.158045 0.851158 -0.275502 14 1 0 0.831462 1.567571 1.448857 15 16 0 2.040846 -0.325532 -0.497391 16 8 0 1.411028 1.236872 -0.517025 17 8 0 3.218063 -0.368071 0.370087 18 1 0 0.223046 2.680277 0.166827 19 1 0 0.996303 -1.154269 1.554889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4207247 0.6908961 0.5691633 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 341.1042369703 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 0.000218 0.000158 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000103 -0.000285 -0.000231 Ang= 0.04 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) = -0.784626850742E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9977 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 0.002609543 -0.001451181 -0.004052858 2 6 0.003156061 0.002691345 0.001585760 3 6 -0.003794479 -0.001799229 -0.001172113 4 6 -0.001334058 -0.004558221 -0.001944645 5 6 -0.005371627 -0.001155889 -0.000021958 6 6 0.002736997 0.003655473 0.005275948 7 1 -0.000011098 0.000615234 -0.000085400 8 1 0.000309406 -0.000143310 0.000581937 9 1 0.000355567 0.000399529 0.001281925 10 6 -0.001242476 -0.000722114 -0.001529581 11 6 -0.001416772 0.002263713 0.004491204 12 1 -0.000574296 -0.000088448 -0.000920576 13 1 0.000508428 0.000808280 -0.000754069 14 1 0.000210948 0.000063596 0.001076819 15 16 -0.000238181 -0.000414627 0.000722120 16 8 0.003561091 -0.000221817 -0.005099907 17 8 0.000085791 -0.000095339 0.000344285 18 1 0.000087346 0.000098197 0.000133717 19 1 0.000361808 0.000054809 0.000087391 ------------------------------------------------------------------- Cartesian Forces: Max 0.005371627 RMS 0.002083522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006377742 RMS 0.001208113 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 18 20 ITU= 0 -1 0 0 0 -1 0 -1 0 1 1 1 0 1 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00244 0.00884 0.00973 0.01054 Eigenvalues --- 0.01402 0.01477 0.01734 0.02055 0.02568 Eigenvalues --- 0.02864 0.03978 0.06002 0.06455 0.06751 Eigenvalues --- 0.07555 0.09813 0.10195 0.10745 0.11726 Eigenvalues --- 0.12861 0.13821 0.14925 0.15495 0.15870 Eigenvalues --- 0.16003 0.17917 0.19318 0.20938 0.21908 Eigenvalues --- 0.22242 0.23165 0.23217 0.24253 0.25927 Eigenvalues --- 0.30911 0.31779 0.32128 0.32352 0.32728 Eigenvalues --- 0.32883 0.33884 0.34556 0.34677 0.34847 Eigenvalues --- 0.36766 0.37739 0.50078 0.53285 0.66657 Eigenvalues --- 0.96294 RFO step: Lambda=-1.23763243D-03 EMin= 2.06763583D-03 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.03508001 RMS(Int)= 0.00107968 Iteration 2 RMS(Cart)= 0.00114700 RMS(Int)= 0.00045172 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00045172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64458 -0.00157 0.00000 -0.00016 0.00010 2.64469 R2 2.63545 0.00248 0.00000 -0.00652 -0.00620 2.62926 R3 2.05972 -0.00031 0.00000 -0.00200 -0.00200 2.05772 R4 2.66029 -0.00638 0.00000 -0.02840 -0.02846 2.63183 R5 2.05775 -0.00074 0.00000 -0.00287 -0.00287 2.05488 R6 2.67017 -0.00091 0.00000 -0.00407 -0.00424 2.66592 R7 2.80278 -0.00071 0.00000 -0.00693 -0.00697 2.79582 R8 2.63735 0.00199 0.00000 0.00914 0.00888 2.64623 R9 2.83303 0.00314 0.00000 0.01253 0.01272 2.84575 R10 2.65255 -0.00557 0.00000 -0.00367 -0.00361 2.64894 R11 2.05964 -0.00028 0.00000 0.00119 0.00119 2.06082 R12 2.05751 -0.00021 0.00000 -0.00060 -0.00060 2.05691 R13 2.09015 -0.00051 0.00000 -0.00073 -0.00073 2.08942 R14 3.48381 -0.00028 0.00000 -0.00176 -0.00191 3.48190 R15 2.09950 0.00018 0.00000 0.00187 0.00187 2.10137 R16 2.09004 0.00099 0.00000 0.00175 0.00175 2.09179 R17 2.68996 0.00558 0.00000 0.05452 0.05454 2.74450 R18 2.09731 0.00008 0.00000 -0.00098 -0.00098 2.09633 R19 3.18359 0.00005 0.00000 -0.02315 -0.02325 3.16034 R20 2.76454 0.00026 0.00000 0.00197 0.00197 2.76651 A1 2.09778 0.00051 0.00000 0.00374 0.00239 2.10017 A2 2.09049 -0.00044 0.00000 0.00229 -0.00023 2.09026 A3 2.09455 -0.00005 0.00000 -0.00297 -0.00549 2.08906 A4 2.09617 0.00017 0.00000 0.00531 0.00539 2.10156 A5 2.08783 0.00045 0.00000 0.00148 0.00096 2.08879 A6 2.09919 -0.00062 0.00000 -0.00672 -0.00722 2.09198 A7 2.08517 0.00025 0.00000 0.00038 0.00045 2.08562 A8 2.11752 -0.00118 0.00000 -0.01157 -0.01122 2.10630 A9 2.08033 0.00092 0.00000 0.01110 0.01066 2.09099 A10 2.09239 0.00054 0.00000 -0.00063 -0.00087 2.09152 A11 2.06752 -0.00032 0.00000 0.00010 -0.00001 2.06752 A12 2.12211 -0.00021 0.00000 0.00064 0.00098 2.12309 A13 2.09916 -0.00088 0.00000 -0.00127 -0.00143 2.09773 A14 2.09168 0.00114 0.00000 0.00221 0.00207 2.09375 A15 2.09228 -0.00025 0.00000 -0.00061 -0.00075 2.09152 A16 2.09502 -0.00057 0.00000 -0.00601 -0.00545 2.08957 A17 2.09285 0.00100 0.00000 0.00209 0.00177 2.09462 A18 2.09496 -0.00040 0.00000 0.00426 0.00394 2.09890 A19 1.97140 0.00007 0.00000 -0.00559 -0.00528 1.96613 A20 1.94713 0.00065 0.00000 0.02343 0.02272 1.96985 A21 1.92544 -0.00018 0.00000 -0.00601 -0.00589 1.91955 A22 1.88378 -0.00042 0.00000 -0.00626 -0.00600 1.87778 A23 1.82285 0.00019 0.00000 0.00287 0.00274 1.82559 A24 1.90837 -0.00037 0.00000 -0.01028 -0.01010 1.89826 A25 1.96262 -0.00010 0.00000 0.00307 0.00308 1.96570 A26 1.90577 -0.00057 0.00000 -0.01343 -0.01376 1.89202 A27 1.97650 0.00039 0.00000 0.00174 0.00190 1.97840 A28 1.91430 0.00024 0.00000 0.01032 0.01042 1.92472 A29 1.90138 -0.00026 0.00000 -0.00436 -0.00440 1.89698 A30 1.79561 0.00034 0.00000 0.00303 0.00314 1.79875 A31 1.76393 0.00083 0.00000 0.00399 0.00267 1.76660 A32 1.81017 -0.00031 0.00000 -0.01339 -0.01329 1.79688 A33 1.91210 0.00015 0.00000 0.00820 0.00860 1.92070 A34 2.09711 -0.00116 0.00000 -0.00733 -0.00813 2.08898 D1 0.03906 -0.00079 0.00000 -0.05292 -0.05301 -0.01396 D2 -3.10089 -0.00085 0.00000 -0.09904 -0.09923 3.08306 D3 -3.13161 0.00006 0.00000 0.06863 0.06865 -3.06296 D4 0.01162 -0.00001 0.00000 0.02250 0.02244 0.03406 D5 -0.01852 0.00080 0.00000 0.03785 0.03766 0.01914 D6 -3.13158 -0.00010 0.00000 0.02398 0.02384 -3.10773 D7 -3.13097 -0.00004 0.00000 -0.08406 -0.08401 3.06821 D8 0.03916 -0.00094 0.00000 -0.09794 -0.09783 -0.05866 D9 -0.04003 0.00045 0.00000 0.03685 0.03680 -0.00323 D10 3.08150 0.00044 0.00000 0.03128 0.03131 3.11282 D11 3.09991 0.00052 0.00000 0.08328 0.08311 -3.10017 D12 -0.06174 0.00050 0.00000 0.07771 0.07762 0.01588 D13 0.02079 -0.00008 0.00000 -0.00573 -0.00575 0.01504 D14 -3.06975 -0.00029 0.00000 -0.00817 -0.00815 -3.07790 D15 -3.10117 -0.00005 0.00000 -0.00002 -0.00006 -3.10123 D16 0.09147 -0.00026 0.00000 -0.00246 -0.00246 0.08901 D17 0.21358 0.00002 0.00000 0.03778 0.03782 0.25140 D18 2.33931 0.00000 0.00000 0.04294 0.04305 2.38235 D19 -1.81910 -0.00015 0.00000 0.04162 0.04149 -1.77760 D20 -2.94802 0.00000 0.00000 0.03210 0.03220 -2.91581 D21 -0.82228 -0.00002 0.00000 0.03726 0.03742 -0.78486 D22 1.30250 -0.00017 0.00000 0.03594 0.03587 1.33837 D23 -0.00048 0.00009 0.00000 -0.00942 -0.00939 -0.00986 D24 3.12911 0.00036 0.00000 0.02303 0.02308 -3.13100 D25 3.08842 0.00030 0.00000 -0.00692 -0.00694 3.08149 D26 -0.06518 0.00058 0.00000 0.02553 0.02553 -0.03965 D27 -1.25077 -0.00011 0.00000 -0.01880 -0.01877 -1.26954 D28 0.87825 -0.00027 0.00000 -0.01308 -0.01318 0.86507 D29 2.86757 0.00001 0.00000 -0.01676 -0.01681 2.85076 D30 1.94278 -0.00034 0.00000 -0.02124 -0.02116 1.92163 D31 -2.21138 -0.00051 0.00000 -0.01552 -0.01557 -2.22695 D32 -0.22206 -0.00022 0.00000 -0.01920 -0.01920 -0.24126 D33 -0.00079 -0.00043 0.00000 -0.00643 -0.00642 -0.00721 D34 3.11223 0.00050 0.00000 0.00742 0.00739 3.11962 D35 -3.13037 -0.00071 0.00000 -0.03891 -0.03887 3.11395 D36 -0.01735 0.00021 0.00000 -0.02506 -0.02505 -0.04240 D37 0.58566 -0.00058 0.00000 -0.07364 -0.07389 0.51177 D38 2.56666 -0.00023 0.00000 -0.06768 -0.06795 2.49871 D39 2.76128 -0.00036 0.00000 -0.06950 -0.06962 2.69166 D40 -1.54091 0.00000 0.00000 -0.06354 -0.06369 -1.60460 D41 -1.54896 -0.00053 0.00000 -0.07453 -0.07447 -1.62343 D42 0.43203 -0.00018 0.00000 -0.06857 -0.06853 0.36350 D43 -1.04956 0.00048 0.00000 -0.04124 -0.04100 -1.09056 D44 1.10833 0.00014 0.00000 -0.03952 -0.03950 1.06883 D45 3.12964 0.00012 0.00000 -0.03856 -0.03843 3.09121 D46 0.31946 0.00034 0.00000 0.07801 0.07763 0.39709 D47 -1.58324 0.00027 0.00000 0.08842 0.08840 -1.49484 Item Value Threshold Converged? Maximum Force 0.006378 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.190770 0.001800 NO RMS Displacement 0.034970 0.001200 NO Predicted change in Energy=-6.965807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.100576 -0.943542 -0.366965 2 6 0 -1.812933 -1.487328 -0.436959 3 6 0 -0.702797 -0.716135 -0.101574 4 6 0 -0.884288 0.621993 0.306695 5 6 0 -2.176080 1.156313 0.388470 6 6 0 -3.286927 0.369226 0.054640 7 1 0 0.696723 -2.257112 -0.683014 8 1 0 -3.965666 -1.575980 -0.560196 9 1 0 -1.683424 -2.530531 -0.715149 10 6 0 0.657992 -1.295578 -0.138523 11 6 0 0.336154 1.459634 0.583532 12 1 0 -2.318171 2.193408 0.694285 13 1 0 -4.292771 0.776911 0.137364 14 1 0 0.843962 1.174277 1.524806 15 16 0 1.895195 -0.168812 -0.909679 16 8 0 1.247175 1.327896 -0.539827 17 8 0 3.098410 -0.406183 -0.110217 18 1 0 0.125606 2.548498 0.609194 19 1 0 0.993567 -1.543467 0.892242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399509 0.000000 3 C 2.423115 1.392704 0.000000 4 C 2.795827 2.421701 1.410747 0.000000 5 C 2.415526 2.793215 2.432440 1.400326 0.000000 6 C 1.391343 2.420975 2.807158 2.429012 1.401760 7 H 4.030488 2.636567 2.161328 3.430504 4.588305 8 H 1.088897 2.158079 3.405287 3.882972 3.401178 9 H 2.155942 1.087398 2.151775 3.408986 3.879884 10 C 3.781924 2.496258 1.479482 2.500784 3.784370 11 C 4.299978 3.787422 2.506543 1.505908 2.537986 12 H 3.402773 3.883658 3.421734 2.162312 1.090540 13 H 2.153052 3.406790 3.895405 3.416201 2.165036 14 H 4.860383 4.241669 2.934489 2.185328 3.226799 15 S 5.084532 3.963856 2.775276 3.135356 4.473972 16 O 4.908385 4.159366 2.858762 2.399590 3.551035 17 O 6.227528 5.039537 3.813833 4.134349 5.523616 18 H 4.853399 4.597855 3.442277 2.196091 2.699011 19 H 4.325219 3.105861 2.133026 2.925478 4.193956 6 7 8 9 10 6 C 0.000000 7 H 4.828173 0.000000 8 H 2.150008 4.713480 0.000000 9 H 3.401821 2.396015 2.478670 0.000000 10 C 4.286172 1.105675 4.651306 2.709213 0.000000 11 C 3.820397 3.943139 5.387830 4.656896 2.866380 12 H 2.162238 5.549204 4.300726 4.970413 4.660916 13 H 1.088472 5.896894 2.475819 4.298213 5.374139 14 H 4.457997 4.082962 5.919768 5.013050 2.983527 15 S 5.298470 2.418410 6.037544 4.292093 1.842540 16 O 4.672315 3.629845 5.967128 4.848361 2.718602 17 O 6.434359 3.085796 7.174404 5.267327 2.597588 18 H 4.086826 5.008978 5.925985 5.551847 3.952144 19 H 4.762626 1.754662 5.167652 3.274795 1.111997 11 12 13 14 15 11 C 0.000000 12 H 2.756109 0.000000 13 H 4.700226 2.493125 0.000000 14 H 1.106929 3.424540 5.335627 0.000000 15 S 2.704093 5.089718 6.346779 2.972489 0.000000 16 O 1.452326 3.870896 5.608313 2.109239 1.672380 17 O 3.404793 6.061720 7.489363 3.202139 1.463972 18 H 1.109331 2.470906 4.783639 1.800795 3.580809 19 H 3.089678 4.997103 5.822316 2.794397 2.439165 16 17 18 19 16 O 0.000000 17 O 2.572677 0.000000 18 H 2.016938 4.252677 0.000000 19 H 3.218675 2.593975 4.192572 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 -2.974870 -0.948024 -0.204743 2 6 0 -1.696639 -1.489920 -0.028383 3 6 0 -0.603593 -0.657788 0.200597 4 6 0 -0.792540 0.739377 0.249968 5 6 0 -2.076070 1.274999 0.086957 6 6 0 -3.170262 0.427848 -0.136670 7 1 0 0.809422 -2.292054 0.138120 8 1 0 -3.832928 -1.610161 -0.309662 9 1 0 -1.564615 -2.569273 -0.029186 10 6 0 0.744072 -1.225947 0.423890 11 6 0 0.416572 1.621649 0.415504 12 1 0 -2.223050 2.355229 0.114858 13 1 0 -4.171420 0.841507 -0.243148 14 1 0 0.838563 1.578377 1.437925 15 16 0 2.062804 -0.322138 -0.492093 16 8 0 1.415309 1.218370 -0.558734 17 8 0 3.190399 -0.352648 0.441080 18 1 0 0.225732 2.682774 0.154332 19 1 0 0.987729 -1.211136 1.508763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4264382 0.6894606 0.5691193 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 341.1425775388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000803 -0.000293 Ang= 0.10 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) = -0.780166402564E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9977 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 -0.000160203 -0.006697926 0.004934534 2 6 -0.007270304 -0.005306099 -0.000887946 3 6 0.005158331 0.005009256 0.000739226 4 6 0.000211280 0.004266381 -0.000185869 5 6 0.001430847 0.000559071 -0.002259301 6 6 0.001947031 0.005639883 0.002423474 7 1 0.000284929 0.000007725 -0.000176159 8 1 -0.000034754 0.000093463 -0.003572439 9 1 -0.000490288 -0.000652072 -0.001958024 10 6 0.002025704 -0.002118615 0.000042185 11 6 0.001821176 -0.001144843 -0.006843637 12 1 -0.000108774 -0.000968662 0.000435360 13 1 0.000363669 0.000994061 -0.000417079 14 1 0.000888301 -0.000399484 -0.002085471 15 16 -0.000122337 -0.001497949 0.000390805 16 8 -0.008193765 0.003566123 0.010253502 17 8 0.000803815 0.000138979 0.000215131 18 1 0.000837313 -0.001225779 -0.001239526 19 1 0.000608029 -0.000263512 0.000191234 ------------------------------------------------------------------- Cartesian Forces: Max 0.010253502 RMS 0.003100662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011832575 RMS 0.001972688 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 19 18 21 20 DE= 4.46D-04 DEPred=-6.97D-04 R=-6.40D-01 Trust test=-6.40D-01 RLast= 3.47D-01 DXMaxT set to 1.50D-01 ITU= -1 0 -1 0 0 0 -1 0 -1 0 1 1 1 0 1 1 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63387. Iteration 1 RMS(Cart)= 0.02206230 RMS(Int)= 0.00040707 Iteration 2 RMS(Cart)= 0.00046058 RMS(Int)= 0.00010467 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64469 -0.00020 -0.00007 0.00000 -0.00013 2.64456 R2 2.62926 0.00621 0.00393 0.00000 0.00385 2.63311 R3 2.05772 0.00061 0.00127 0.00000 0.00127 2.05899 R4 2.63183 0.00957 0.01804 0.00000 0.01805 2.64988 R5 2.05488 0.00107 0.00182 0.00000 0.00182 2.05670 R6 2.66592 0.00228 0.00269 0.00000 0.00273 2.66865 R7 2.79582 0.00287 0.00442 0.00000 0.00443 2.80024 R8 2.64623 -0.00304 -0.00563 0.00000 -0.00557 2.64066 R9 2.84575 -0.00365 -0.00806 0.00000 -0.00811 2.83765 R10 2.64894 -0.00191 0.00229 0.00000 0.00227 2.65122 R11 2.06082 -0.00078 -0.00075 0.00000 -0.00075 2.06007 R12 2.05691 0.00000 0.00038 0.00000 0.00038 2.05729 R13 2.08942 0.00009 0.00046 0.00000 0.00046 2.08988 R14 3.48190 -0.00052 0.00121 0.00000 0.00125 3.48314 R15 2.10137 0.00042 -0.00119 0.00000 -0.00119 2.10018 R16 2.09179 -0.00126 -0.00111 0.00000 -0.00111 2.09068 R17 2.74450 -0.01183 -0.03457 0.00000 -0.03458 2.70992 R18 2.09633 -0.00139 0.00062 0.00000 0.00062 2.09695 R19 3.16034 0.00246 0.01474 0.00000 0.01476 3.17510 R20 2.76651 0.00076 -0.00125 0.00000 -0.00125 2.76526 A1 2.10017 -0.00080 -0.00152 0.00000 -0.00120 2.09897 A2 2.09026 -0.00017 0.00015 0.00000 0.00073 2.09099 A3 2.08906 0.00116 0.00348 0.00000 0.00406 2.09312 A4 2.10156 -0.00191 -0.00342 0.00000 -0.00344 2.09812 A5 2.08879 0.00016 -0.00061 0.00000 -0.00049 2.08830 A6 2.09198 0.00178 0.00457 0.00000 0.00469 2.09667 A7 2.08562 -0.00069 -0.00028 0.00000 -0.00030 2.08532 A8 2.10630 0.00171 0.00711 0.00000 0.00703 2.11333 A9 2.09099 -0.00102 -0.00676 0.00000 -0.00666 2.08433 A10 2.09152 0.00121 0.00055 0.00000 0.00061 2.09213 A11 2.06752 0.00094 0.00000 0.00000 0.00003 2.06754 A12 2.12309 -0.00216 -0.00062 0.00000 -0.00070 2.12239 A13 2.09773 0.00073 0.00091 0.00000 0.00094 2.09868 A14 2.09375 -0.00020 -0.00131 0.00000 -0.00128 2.09247 A15 2.09152 -0.00053 0.00048 0.00000 0.00051 2.09204 A16 2.08957 0.00146 0.00346 0.00000 0.00333 2.09290 A17 2.09462 0.00016 -0.00112 0.00000 -0.00105 2.09357 A18 2.09890 -0.00162 -0.00250 0.00000 -0.00243 2.09648 A19 1.96613 0.00070 0.00335 0.00000 0.00327 1.96940 A20 1.96985 -0.00203 -0.01440 0.00000 -0.01424 1.95561 A21 1.91955 0.00104 0.00373 0.00000 0.00371 1.92326 A22 1.87778 0.00115 0.00381 0.00000 0.00375 1.88152 A23 1.82559 -0.00031 -0.00174 0.00000 -0.00171 1.82388 A24 1.89826 -0.00047 0.00640 0.00000 0.00636 1.90463 A25 1.96570 0.00082 -0.00195 0.00000 -0.00196 1.96374 A26 1.89202 0.00092 0.00872 0.00000 0.00879 1.90081 A27 1.97840 0.00012 -0.00120 0.00000 -0.00124 1.97716 A28 1.92472 -0.00135 -0.00660 0.00000 -0.00663 1.91810 A29 1.89698 0.00062 0.00279 0.00000 0.00279 1.89978 A30 1.79875 -0.00139 -0.00199 0.00000 -0.00202 1.79673 A31 1.76660 0.00010 -0.00169 0.00000 -0.00139 1.76521 A32 1.79688 0.00054 0.00843 0.00000 0.00840 1.80528 A33 1.92070 -0.00026 -0.00545 0.00000 -0.00555 1.91515 A34 2.08898 0.00137 0.00515 0.00000 0.00534 2.09432 D1 -0.01396 0.00066 0.03360 0.00000 0.03363 0.01967 D2 3.08306 0.00140 0.06290 0.00000 0.06295 -3.13718 D3 -3.06296 -0.00175 -0.04352 0.00000 -0.04353 -3.10649 D4 0.03406 -0.00102 -0.01422 0.00000 -0.01422 0.01984 D5 0.01914 -0.00025 -0.02387 0.00000 -0.02384 -0.00469 D6 -3.10773 -0.00105 -0.01511 0.00000 -0.01509 -3.12282 D7 3.06821 0.00209 0.05325 0.00000 0.05324 3.12146 D8 -0.05866 0.00129 0.06201 0.00000 0.06199 0.00333 D9 -0.00323 -0.00060 -0.02333 0.00000 -0.02332 -0.02655 D10 3.11282 -0.00058 -0.01985 0.00000 -0.01986 3.09296 D11 -3.10017 -0.00129 -0.05268 0.00000 -0.05264 3.13037 D12 0.01588 -0.00127 -0.04920 0.00000 -0.04918 -0.03331 D13 0.01504 0.00023 0.00365 0.00000 0.00365 0.01869 D14 -3.07790 0.00055 0.00517 0.00000 0.00516 -3.07274 D15 -3.10123 0.00016 0.00004 0.00000 0.00004 -3.10119 D16 0.08901 0.00048 0.00156 0.00000 0.00156 0.09057 D17 0.25140 0.00085 -0.02398 0.00000 -0.02399 0.22741 D18 2.38235 0.00137 -0.02728 0.00000 -0.02731 2.35504 D19 -1.77760 0.00013 -0.02630 0.00000 -0.02627 -1.80388 D20 -2.91581 0.00088 -0.02041 0.00000 -0.02044 -2.93625 D21 -0.78486 0.00140 -0.02372 0.00000 -0.02376 -0.80862 D22 1.33837 0.00016 -0.02274 0.00000 -0.02272 1.31564 D23 -0.00986 0.00014 0.00595 0.00000 0.00594 -0.00392 D24 -3.13100 -0.00005 -0.01463 0.00000 -0.01464 3.13755 D25 3.08149 -0.00010 0.00440 0.00000 0.00440 3.08589 D26 -0.03965 -0.00029 -0.01618 0.00000 -0.01618 -0.05583 D27 -1.26954 0.00093 0.01189 0.00000 0.01189 -1.25765 D28 0.86507 0.00041 0.00836 0.00000 0.00838 0.87345 D29 2.85076 -0.00065 0.01066 0.00000 0.01067 2.86143 D30 1.92163 0.00116 0.01341 0.00000 0.01339 1.93502 D31 -2.22695 0.00064 0.00987 0.00000 0.00988 -2.21707 D32 -0.24126 -0.00042 0.01217 0.00000 0.01217 -0.22909 D33 -0.00721 -0.00014 0.00407 0.00000 0.00407 -0.00314 D34 3.11962 0.00068 -0.00469 0.00000 -0.00468 3.11495 D35 3.11395 0.00006 0.02464 0.00000 0.02463 3.13858 D36 -0.04240 0.00087 0.01588 0.00000 0.01588 -0.02652 D37 0.51177 -0.00014 0.04683 0.00000 0.04689 0.55867 D38 2.49871 -0.00022 0.04307 0.00000 0.04313 2.54184 D39 2.69166 0.00023 0.04413 0.00000 0.04416 2.73582 D40 -1.60460 0.00015 0.04037 0.00000 0.04040 -1.56419 D41 -1.62343 0.00022 0.04720 0.00000 0.04719 -1.57624 D42 0.36350 0.00014 0.04344 0.00000 0.04343 0.40693 D43 -1.09056 -0.00054 0.02599 0.00000 0.02594 -1.06462 D44 1.06883 0.00023 0.02504 0.00000 0.02504 1.09387 D45 3.09121 -0.00038 0.02436 0.00000 0.02433 3.11554 D46 0.39709 0.00015 -0.04921 0.00000 -0.04912 0.34797 D47 -1.49484 -0.00041 -0.05603 0.00000 -0.05603 -1.55087 Item Value Threshold Converged? Maximum Force 0.011833 0.000450 NO RMS Force 0.001973 0.000300 NO Maximum Displacement 0.120327 0.001800 NO RMS Displacement 0.022128 0.001200 NO Predicted change in Energy=-2.212375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106472 -0.951065 -0.351139 2 6 0 -1.819982 -1.495370 -0.435475 3 6 0 -0.702388 -0.721450 -0.091446 4 6 0 -0.883118 0.620525 0.309459 5 6 0 -2.171026 1.157893 0.381558 6 6 0 -3.284686 0.370574 0.052626 7 1 0 0.709330 -2.271460 -0.635052 8 1 0 -3.972335 -1.568386 -0.588532 9 1 0 -1.692014 -2.527572 -0.755962 10 6 0 0.663060 -1.296611 -0.114873 11 6 0 0.334313 1.454924 0.586035 12 1 0 -2.311184 2.192661 0.694639 13 1 0 -4.288732 0.783594 0.133339 14 1 0 0.842862 1.164216 1.524577 15 16 0 1.875401 -0.168151 -0.923697 16 8 0 1.241233 1.333994 -0.518186 17 8 0 3.110087 -0.401867 -0.173891 18 1 0 0.122356 2.543752 0.615535 19 1 0 1.004447 -1.516714 0.919608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399442 0.000000 3 C 2.428947 1.402257 0.000000 4 C 2.801711 2.430977 1.412191 0.000000 5 C 2.420662 2.798317 2.431575 1.397379 0.000000 6 C 1.393382 2.421848 2.807407 2.428161 1.402963 7 H 4.047764 2.653217 2.165868 3.433885 4.592429 8 H 1.089568 2.159023 3.414227 3.891141 3.408575 9 H 2.156374 1.088360 2.164029 3.420518 3.886651 10 C 3.792703 2.511531 1.481825 2.499226 3.781941 11 C 4.301870 3.793245 2.504063 1.501618 2.531159 12 H 3.407220 3.888446 3.420263 2.158552 1.090142 13 H 2.154413 3.407631 3.895837 3.414061 2.164807 14 H 4.856950 4.243340 2.924904 2.179706 3.223361 15 S 5.075416 3.956732 2.764739 3.122837 4.453724 16 O 4.914463 4.169314 2.860878 2.388913 3.533280 17 O 6.243288 5.056654 3.826734 4.150253 5.534576 18 H 4.855259 4.603456 3.441158 2.191681 2.689787 19 H 4.339863 3.132747 2.137279 2.915986 4.186484 6 7 8 9 10 6 C 0.000000 7 H 4.837913 0.000000 8 H 2.154880 4.734391 0.000000 9 H 3.404360 2.417988 2.479503 0.000000 10 C 4.288619 1.105919 4.667451 2.733612 0.000000 11 C 3.815429 3.939242 5.391403 4.665537 2.858372 12 H 2.163305 5.551572 4.307137 4.976768 4.655798 13 H 1.088673 5.907994 2.480527 4.300886 5.376718 14 H 4.453443 4.060258 5.926083 5.025510 2.962396 15 S 5.279198 2.422178 6.022376 4.280357 1.843201 16 O 4.662398 3.646351 5.967416 4.855118 2.723422 17 O 6.445238 3.077610 7.189812 5.283711 2.606145 18 H 4.080136 5.009468 5.926715 5.557992 3.946422 19 H 4.765519 1.753198 5.200530 3.331707 1.111369 11 12 13 14 15 11 C 0.000000 12 H 2.748582 0.000000 13 H 4.693417 2.492233 0.000000 14 H 1.106342 3.419722 5.330447 0.000000 15 S 2.699743 5.071483 6.326111 2.972437 0.000000 16 O 1.434027 3.850704 5.595350 2.088158 1.680192 17 O 3.424921 6.072570 7.499482 3.236931 1.463312 18 H 1.109659 2.460008 4.773716 1.802388 3.577264 19 H 3.064472 4.980310 5.824721 2.753087 2.444373 16 17 18 19 16 O 0.000000 17 O 2.573785 0.000000 18 H 2.000181 4.269240 0.000000 19 H 3.201540 2.621516 4.166285 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 -2.978657 -0.950558 -0.196359 2 6 0 -1.701045 -1.496250 -0.027930 3 6 0 -0.602272 -0.659009 0.213006 4 6 0 -0.790015 0.740100 0.252091 5 6 0 -2.068110 1.276036 0.073442 6 6 0 -3.164556 0.429565 -0.149265 7 1 0 0.819735 -2.292612 0.197988 8 1 0 -3.832844 -1.609159 -0.350528 9 1 0 -1.566581 -2.575425 -0.070682 10 6 0 0.748032 -1.219341 0.454904 11 6 0 0.415314 1.619409 0.421955 12 1 0 -2.214017 2.355838 0.107321 13 1 0 -4.163212 0.847726 -0.263436 14 1 0 0.833936 1.571410 1.444914 15 16 0 2.049065 -0.324197 -0.495580 16 8 0 1.412564 1.230335 -0.532271 17 8 0 3.208540 -0.362336 0.396297 18 1 0 0.223763 2.681152 0.162429 19 1 0 0.993221 -1.175488 1.538002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4230188 0.6902894 0.5690567 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 341.1103240710 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000289 -0.000118 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000514 0.000175 Ang= -0.06 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) = -0.786887640738E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9977 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 0.001512702 -0.003413213 -0.000758778 2 6 -0.000531083 -0.000169236 0.000687503 3 6 -0.000652009 0.000605672 -0.000487911 4 6 -0.000767824 -0.001318925 -0.001317987 5 6 -0.002834179 -0.000550644 -0.000835845 6 6 0.002478456 0.004349140 0.004217153 7 1 0.000105509 0.000391745 -0.000109569 8 1 0.000256556 -0.000008221 -0.000927865 9 1 0.000039701 0.000071435 0.000093674 10 6 -0.000072513 -0.001181389 -0.000925181 11 6 -0.000026734 0.001005285 0.000148236 12 1 -0.000401776 -0.000417093 -0.000426124 13 1 0.000460783 0.000876419 -0.000631493 14 1 0.000460372 -0.000092801 -0.000110644 15 16 -0.000205516 -0.000775827 0.000596070 16 8 -0.000984799 0.001110815 0.000750494 17 8 0.000332562 -0.000023512 0.000289808 18 1 0.000376122 -0.000399228 -0.000376679 19 1 0.000453671 -0.000060421 0.000125139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004349140 RMS 0.001209883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241267 RMS 0.000684839 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 18 21 20 22 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1 0 1 1 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00251 0.00968 0.00999 0.01325 Eigenvalues --- 0.01463 0.01571 0.01876 0.02545 0.02730 Eigenvalues --- 0.02917 0.03928 0.06007 0.06467 0.06724 Eigenvalues --- 0.07548 0.09872 0.10246 0.10746 0.11671 Eigenvalues --- 0.13096 0.13767 0.15038 0.15482 0.15864 Eigenvalues --- 0.16027 0.17946 0.19323 0.21441 0.22003 Eigenvalues --- 0.22494 0.23230 0.24230 0.24593 0.27477 Eigenvalues --- 0.31656 0.31811 0.32311 0.32537 0.32728 Eigenvalues --- 0.33350 0.34205 0.34656 0.34794 0.36440 Eigenvalues --- 0.36689 0.44028 0.50034 0.52904 0.66498 Eigenvalues --- 0.96242 RFO step: Lambda=-3.40821983D-04 EMin= 2.03960625D-03 Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.02561774 RMS(Int)= 0.00046587 Iteration 2 RMS(Cart)= 0.00054427 RMS(Int)= 0.00013288 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64456 -0.00108 0.00000 -0.00547 -0.00547 2.63909 R2 2.63311 0.00383 0.00000 0.01033 0.01035 2.64346 R3 2.05899 0.00000 0.00000 -0.00050 -0.00050 2.05849 R4 2.64988 -0.00070 0.00000 -0.00045 -0.00046 2.64942 R5 2.05670 -0.00009 0.00000 -0.00071 -0.00071 2.05600 R6 2.66865 0.00021 0.00000 -0.00030 -0.00027 2.66839 R7 2.80024 0.00055 0.00000 0.00189 0.00189 2.80214 R8 2.64066 0.00008 0.00000 0.00351 0.00351 2.64417 R9 2.83765 0.00063 0.00000 0.00324 0.00329 2.84094 R10 2.65122 -0.00424 0.00000 -0.00916 -0.00915 2.64206 R11 2.06007 -0.00047 0.00000 -0.00063 -0.00063 2.05944 R12 2.05729 -0.00014 0.00000 -0.00060 -0.00060 2.05670 R13 2.08988 -0.00029 0.00000 -0.00074 -0.00074 2.08914 R14 3.48314 -0.00041 0.00000 -0.00168 -0.00174 3.48140 R15 2.10018 0.00027 0.00000 0.00203 0.00203 2.10221 R16 2.09068 0.00014 0.00000 -0.00024 -0.00024 2.09045 R17 2.70992 -0.00111 0.00000 -0.00039 -0.00037 2.70955 R18 2.09695 -0.00047 0.00000 -0.00124 -0.00124 2.09571 R19 3.17510 0.00090 0.00000 -0.00408 -0.00412 3.17099 R20 2.76526 0.00043 0.00000 0.00023 0.00023 2.76549 A1 2.09897 -0.00001 0.00000 0.00088 0.00073 2.09970 A2 2.09099 -0.00035 0.00000 0.00055 0.00052 2.09151 A3 2.09312 0.00036 0.00000 -0.00114 -0.00117 2.09195 A4 2.09812 -0.00057 0.00000 -0.00002 -0.00013 2.09799 A5 2.08830 0.00034 0.00000 0.00076 0.00081 2.08911 A6 2.09667 0.00023 0.00000 -0.00066 -0.00062 2.09605 A7 2.08532 -0.00006 0.00000 -0.00092 -0.00091 2.08441 A8 2.11333 -0.00012 0.00000 -0.00547 -0.00527 2.10805 A9 2.08433 0.00018 0.00000 0.00631 0.00609 2.09042 A10 2.09213 0.00077 0.00000 0.00186 0.00185 2.09398 A11 2.06754 0.00015 0.00000 0.00119 0.00100 2.06854 A12 2.12239 -0.00092 0.00000 -0.00279 -0.00261 2.11978 A13 2.09868 -0.00031 0.00000 -0.00094 -0.00103 2.09765 A14 2.09247 0.00065 0.00000 0.00199 0.00203 2.09450 A15 2.09204 -0.00035 0.00000 -0.00105 -0.00100 2.09103 A16 2.09290 0.00017 0.00000 -0.00064 -0.00074 2.09216 A17 2.09357 0.00069 0.00000 0.00200 0.00200 2.09557 A18 2.09648 -0.00085 0.00000 -0.00107 -0.00106 2.09542 A19 1.96940 0.00031 0.00000 -0.00094 -0.00083 1.96857 A20 1.95561 -0.00034 0.00000 0.01092 0.01046 1.96607 A21 1.92326 0.00027 0.00000 -0.00117 -0.00102 1.92224 A22 1.88152 0.00016 0.00000 -0.00051 -0.00033 1.88120 A23 1.82388 0.00000 0.00000 -0.00024 -0.00030 1.82358 A24 1.90463 -0.00041 0.00000 -0.00924 -0.00916 1.89547 A25 1.96374 0.00025 0.00000 0.00368 0.00365 1.96740 A26 1.90081 -0.00002 0.00000 -0.00844 -0.00863 1.89218 A27 1.97716 0.00029 0.00000 0.00286 0.00296 1.98012 A28 1.91810 -0.00035 0.00000 0.00095 0.00097 1.91907 A29 1.89978 0.00006 0.00000 0.00067 0.00065 1.90042 A30 1.79673 -0.00031 0.00000 -0.00015 -0.00004 1.79669 A31 1.76521 0.00051 0.00000 0.00245 0.00166 1.76687 A32 1.80528 -0.00002 0.00000 -0.00406 -0.00392 1.80136 A33 1.91515 0.00003 0.00000 0.00425 0.00440 1.91955 A34 2.09432 -0.00019 0.00000 -0.00645 -0.00707 2.08726 D1 0.01967 -0.00027 0.00000 -0.02828 -0.02825 -0.00857 D2 -3.13718 -0.00005 0.00000 -0.02226 -0.02223 3.12378 D3 -3.10649 -0.00061 0.00000 -0.04982 -0.04981 3.12688 D4 0.01984 -0.00039 0.00000 -0.04381 -0.04379 -0.02395 D5 -0.00469 0.00040 0.00000 0.03431 0.03433 0.02963 D6 -3.12282 -0.00046 0.00000 0.01990 0.01990 -3.10292 D7 3.12146 0.00073 0.00000 0.05589 0.05592 -3.10581 D8 0.00333 -0.00013 0.00000 0.04148 0.04149 0.04482 D9 -0.02655 0.00006 0.00000 0.01052 0.01051 -0.01604 D10 3.09296 0.00007 0.00000 0.00621 0.00627 3.09922 D11 3.13037 -0.00016 0.00000 0.00446 0.00445 3.13482 D12 -0.03331 -0.00016 0.00000 0.00016 0.00021 -0.03309 D13 0.01869 0.00003 0.00000 0.00099 0.00101 0.01970 D14 -3.07274 0.00002 0.00000 -0.00468 -0.00464 -3.07738 D15 -3.10119 0.00003 0.00000 0.00537 0.00536 -3.09583 D16 0.09057 0.00002 0.00000 -0.00029 -0.00030 0.09027 D17 0.22741 0.00032 0.00000 0.03082 0.03087 0.25829 D18 2.35504 0.00051 0.00000 0.03763 0.03771 2.39275 D19 -1.80388 -0.00005 0.00000 0.03247 0.03242 -1.77145 D20 -2.93625 0.00032 0.00000 0.02643 0.02653 -2.90972 D21 -0.80862 0.00051 0.00000 0.03324 0.03337 -0.77525 D22 1.31564 -0.00005 0.00000 0.02807 0.02808 1.34373 D23 -0.00392 0.00011 0.00000 0.00511 0.00514 0.00122 D24 3.13755 0.00021 0.00000 0.00335 0.00338 3.14093 D25 3.08589 0.00015 0.00000 0.01108 0.01108 3.09696 D26 -0.05583 0.00026 0.00000 0.00932 0.00932 -0.04651 D27 -1.25765 0.00028 0.00000 -0.00059 -0.00058 -1.25823 D28 0.87345 -0.00001 0.00000 -0.00287 -0.00300 0.87044 D29 2.86143 -0.00023 0.00000 -0.00669 -0.00675 2.85468 D30 1.93502 0.00022 0.00000 -0.00650 -0.00646 1.92857 D31 -2.21707 -0.00007 0.00000 -0.00879 -0.00888 -2.22595 D32 -0.22909 -0.00029 0.00000 -0.01261 -0.01263 -0.24172 D33 -0.00314 -0.00032 0.00000 -0.02276 -0.02274 -0.02588 D34 3.11495 0.00056 0.00000 -0.00828 -0.00827 3.10667 D35 3.13858 -0.00043 0.00000 -0.02100 -0.02098 3.11759 D36 -0.02652 0.00045 0.00000 -0.00652 -0.00652 -0.03304 D37 0.55867 -0.00043 0.00000 -0.06014 -0.06014 0.49853 D38 2.54184 -0.00023 0.00000 -0.05601 -0.05609 2.48575 D39 2.73582 -0.00015 0.00000 -0.05436 -0.05435 2.68147 D40 -1.56419 0.00005 0.00000 -0.05023 -0.05029 -1.61449 D41 -1.57624 -0.00026 0.00000 -0.05948 -0.05936 -1.63560 D42 0.40693 -0.00006 0.00000 -0.05535 -0.05531 0.35162 D43 -1.06462 0.00010 0.00000 -0.04075 -0.04058 -1.10520 D44 1.09387 0.00018 0.00000 -0.04113 -0.04110 1.05277 D45 3.11554 -0.00006 0.00000 -0.04003 -0.03996 3.07558 D46 0.34797 0.00025 0.00000 0.06632 0.06626 0.41423 D47 -1.55087 0.00004 0.00000 0.06834 0.06843 -1.48244 Item Value Threshold Converged? Maximum Force 0.004241 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.161610 0.001800 NO RMS Displacement 0.025571 0.001200 NO Predicted change in Energy=-1.801552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.104378 -0.953038 -0.345327 2 6 0 -1.821209 -1.497854 -0.429006 3 6 0 -0.702019 -0.720724 -0.098674 4 6 0 -0.882766 0.621771 0.299978 5 6 0 -2.172291 1.158161 0.385284 6 6 0 -3.284082 0.368009 0.078168 7 1 0 0.704228 -2.264460 -0.673422 8 1 0 -3.968719 -1.557942 -0.616607 9 1 0 -1.693995 -2.531559 -0.743623 10 6 0 0.661807 -1.301828 -0.131451 11 6 0 0.335308 1.460984 0.568507 12 1 0 -2.312392 2.194044 0.693505 13 1 0 -4.287714 0.777361 0.176524 14 1 0 0.851874 1.177168 1.504629 15 16 0 1.896999 -0.169843 -0.897545 16 8 0 1.230484 1.328927 -0.543742 17 8 0 3.096847 -0.387181 -0.088370 18 1 0 0.125170 2.549678 0.590336 19 1 0 0.998000 -1.548185 0.899962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396549 0.000000 3 C 2.426136 1.402012 0.000000 4 C 2.798571 2.430001 1.412050 0.000000 5 C 2.420690 2.800132 2.434363 1.399237 0.000000 6 C 1.398859 2.424596 2.807786 2.424853 1.398120 7 H 4.041405 2.650521 2.165869 3.434587 4.594513 8 H 1.089305 2.156525 3.411820 3.887721 3.407074 9 H 2.153962 1.087986 2.163123 3.419165 3.888089 10 C 3.788344 2.508453 1.482828 2.504411 3.788228 11 C 4.300469 3.794775 2.506197 1.503360 2.532454 12 H 3.407424 3.889910 3.422969 2.161188 1.089808 13 H 2.160299 3.409826 3.895793 3.410735 2.159538 14 H 4.859222 4.247359 2.930385 2.183718 3.224727 15 S 5.092358 3.975955 2.774267 3.128547 4.468597 16 O 4.902832 4.161333 2.851968 2.382805 3.531448 17 O 6.232288 5.053405 3.813494 4.123848 5.511464 18 H 4.855355 4.605428 3.443037 2.194782 2.693825 19 H 4.328331 3.117151 2.138230 2.933594 4.199993 6 7 8 9 10 6 C 0.000000 7 H 4.837499 0.000000 8 H 2.158871 4.726397 0.000000 9 H 3.407523 2.414073 2.477586 0.000000 10 C 4.289794 1.105528 4.662911 2.727049 0.000000 11 C 3.812480 3.944289 5.389160 4.666922 2.868741 12 H 2.158060 5.553984 4.305486 4.977859 4.663425 13 H 1.088357 5.907162 2.486856 4.303836 5.377326 14 H 4.449231 4.075598 5.934524 5.028990 2.976290 15 S 5.299518 2.420817 6.034268 4.300771 1.842279 16 O 4.657407 3.634033 5.947355 4.847256 2.722913 17 O 6.427620 3.096947 7.181360 5.289601 2.601510 18 H 4.079828 5.010820 5.923612 5.559477 3.955131 19 H 4.762706 1.753535 5.193108 3.303821 1.112442 11 12 13 14 15 11 C 0.000000 12 H 2.750148 0.000000 13 H 4.689703 2.485187 0.000000 14 H 1.106217 3.421189 5.323445 0.000000 15 S 2.692171 5.083145 6.348345 2.945702 0.000000 16 O 1.433833 3.851126 5.592273 2.088588 1.678014 17 O 3.387226 6.044329 7.480512 3.166186 1.463433 18 H 1.109004 2.465528 4.773457 1.802169 3.570569 19 H 3.099052 5.000559 5.819819 2.795447 2.437018 16 17 18 19 16 O 0.000000 17 O 2.575985 0.000000 18 H 1.999521 4.232806 0.000000 19 H 3.227399 2.594203 4.201212 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 -2.981485 -0.944444 -0.191609 2 6 0 -1.707963 -1.494827 -0.031711 3 6 0 -0.603177 -0.662174 0.195832 4 6 0 -0.786907 0.737103 0.242245 5 6 0 -2.067080 1.279711 0.085410 6 6 0 -3.166693 0.440033 -0.115919 7 1 0 0.811727 -2.300767 0.132243 8 1 0 -3.833470 -1.595999 -0.381827 9 1 0 -1.577776 -2.574093 -0.075875 10 6 0 0.745719 -1.235543 0.420568 11 6 0 0.422853 1.614920 0.403514 12 1 0 -2.209531 2.359557 0.121765 13 1 0 -4.165860 0.862201 -0.205127 14 1 0 0.854118 1.565472 1.421002 15 16 0 2.064272 -0.324053 -0.487502 16 8 0 1.403652 1.216572 -0.563559 17 8 0 3.188249 -0.340524 0.449536 18 1 0 0.235399 2.676784 0.144293 19 1 0 0.990223 -1.225373 1.505761 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4266127 0.6900982 0.5691685 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 341.1993053268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000305 0.000255 0.000420 Ang= -0.07 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) = -0.788279393646E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9977 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 -0.000593799 0.000513914 -0.000193641 2 6 -0.000843266 -0.000579616 -0.000499108 3 6 0.001065017 0.002164312 0.000966476 4 6 0.000376763 -0.001291790 -0.000503435 5 6 -0.000164642 -0.000100985 0.000602335 6 6 0.000877671 -0.000212188 0.000739469 7 1 -0.000011140 0.000318537 -0.000285409 8 1 -0.000037304 -0.000291127 0.000656337 9 1 0.000086055 -0.000170596 -0.000269299 10 6 -0.000120488 -0.000754224 0.000122828 11 6 -0.001272354 0.000410948 -0.000685681 12 1 0.000023264 -0.000197244 -0.000062864 13 1 0.000123907 0.000385718 -0.000921033 14 1 0.000130294 -0.000137435 -0.000033742 15 16 -0.000463345 -0.000897444 -0.000877862 16 8 0.000190071 0.001155512 0.000768801 17 8 0.000697166 0.000145867 0.000585870 18 1 -0.000022641 -0.000297697 -0.000208033 19 1 -0.000041228 -0.000164462 0.000097992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164312 RMS 0.000622135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001335001 RMS 0.000321085 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 18 21 20 22 23 DE= -1.39D-04 DEPred=-1.80D-04 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.5227D-01 6.9455D-01 Trust test= 7.73D-01 RLast= 2.32D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1 0 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00160 0.00500 0.00964 0.00994 0.01307 Eigenvalues --- 0.01517 0.01580 0.01872 0.02352 0.02732 Eigenvalues --- 0.02888 0.03939 0.05988 0.06492 0.06674 Eigenvalues --- 0.07427 0.09957 0.10211 0.10713 0.11603 Eigenvalues --- 0.13094 0.13625 0.15005 0.15421 0.15839 Eigenvalues --- 0.16010 0.17993 0.19327 0.21124 0.21895 Eigenvalues --- 0.22366 0.23266 0.24097 0.24906 0.26867 Eigenvalues --- 0.31675 0.31807 0.32200 0.32529 0.32729 Eigenvalues --- 0.33152 0.34148 0.34614 0.34763 0.35934 Eigenvalues --- 0.36681 0.44239 0.50750 0.52707 0.66016 Eigenvalues --- 0.96079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-3.76492618D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84634 0.15366 Iteration 1 RMS(Cart)= 0.03786433 RMS(Int)= 0.00091381 Iteration 2 RMS(Cart)= 0.00106270 RMS(Int)= 0.00019811 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00019811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63909 0.00032 0.00084 -0.00167 -0.00081 2.63829 R2 2.64346 -0.00024 -0.00159 0.01237 0.01091 2.65437 R3 2.05849 0.00003 0.00008 -0.00028 -0.00020 2.05829 R4 2.64942 0.00134 0.00007 0.00467 0.00464 2.65406 R5 2.05600 0.00025 0.00011 0.00007 0.00018 2.05618 R6 2.66839 -0.00113 0.00004 0.00035 0.00030 2.66869 R7 2.80214 0.00014 -0.00029 0.00438 0.00407 2.80620 R8 2.64417 -0.00044 -0.00054 0.00403 0.00347 2.64764 R9 2.84094 -0.00070 -0.00051 0.00191 0.00147 2.84241 R10 2.64206 -0.00072 0.00141 -0.01086 -0.00936 2.63271 R11 2.05944 -0.00021 0.00010 -0.00132 -0.00122 2.05822 R12 2.05670 -0.00005 0.00009 0.00001 0.00011 2.05680 R13 2.08914 -0.00014 0.00011 -0.00180 -0.00169 2.08746 R14 3.48140 0.00025 0.00027 0.00021 0.00038 3.48178 R15 2.10221 0.00011 -0.00031 0.00302 0.00271 2.10492 R16 2.09045 0.00007 0.00004 0.00025 0.00029 2.09074 R17 2.70955 -0.00027 0.00006 0.00066 0.00079 2.71034 R18 2.09571 -0.00029 0.00019 -0.00198 -0.00179 2.09392 R19 3.17099 0.00093 0.00063 0.00054 0.00115 3.17214 R20 2.76549 0.00087 -0.00004 0.00184 0.00180 2.76729 A1 2.09970 -0.00026 -0.00011 -0.00242 -0.00244 2.09726 A2 2.09151 0.00006 -0.00008 0.00062 0.00037 2.09188 A3 2.09195 0.00020 0.00018 0.00192 0.00193 2.09389 A4 2.09799 -0.00024 0.00002 0.00093 0.00083 2.09881 A5 2.08911 0.00017 -0.00012 0.00147 0.00130 2.09041 A6 2.09605 0.00008 0.00009 -0.00221 -0.00217 2.09389 A7 2.08441 -0.00025 0.00014 -0.00231 -0.00219 2.08222 A8 2.10805 0.00005 0.00081 -0.00860 -0.00750 2.10055 A9 2.09042 0.00020 -0.00094 0.01067 0.00941 2.09984 A10 2.09398 0.00038 -0.00028 0.00275 0.00249 2.09647 A11 2.06854 0.00042 -0.00015 0.00591 0.00550 2.07404 A12 2.11978 -0.00079 0.00040 -0.00870 -0.00806 2.11172 A13 2.09765 0.00009 0.00016 -0.00078 -0.00055 2.09710 A14 2.09450 -0.00004 -0.00031 0.00193 0.00156 2.09607 A15 2.09103 -0.00005 0.00015 -0.00113 -0.00103 2.09000 A16 2.09216 0.00028 0.00011 0.00254 0.00219 2.09435 A17 2.09557 -0.00003 -0.00031 0.00353 0.00239 2.09796 A18 2.09542 -0.00025 0.00016 -0.00550 -0.00615 2.08927 A19 1.96857 0.00021 0.00013 -0.00132 -0.00102 1.96755 A20 1.96607 -0.00017 -0.00161 0.01144 0.00923 1.97530 A21 1.92224 -0.00014 0.00016 -0.00065 -0.00033 1.92191 A22 1.88120 -0.00005 0.00005 -0.00154 -0.00125 1.87994 A23 1.82358 0.00007 0.00005 0.00014 0.00011 1.82369 A24 1.89547 0.00010 0.00141 -0.00934 -0.00781 1.88766 A25 1.96740 -0.00020 -0.00056 0.00190 0.00126 1.96866 A26 1.89218 0.00025 0.00133 -0.00380 -0.00263 1.88955 A27 1.98012 0.00007 -0.00046 0.00226 0.00194 1.98207 A28 1.91907 -0.00017 -0.00015 -0.00492 -0.00504 1.91402 A29 1.90042 0.00016 -0.00010 0.00147 0.00136 1.90179 A30 1.79669 -0.00010 0.00001 0.00278 0.00286 1.79956 A31 1.76687 -0.00002 -0.00026 0.00643 0.00531 1.77218 A32 1.80136 0.00006 0.00060 -0.00355 -0.00278 1.79858 A33 1.91955 -0.00006 -0.00068 0.00207 0.00156 1.92111 A34 2.08726 -0.00024 0.00109 -0.00899 -0.00841 2.07885 D1 -0.00857 0.00018 0.00434 0.02123 0.02552 0.01695 D2 3.12378 0.00011 0.00342 0.04487 0.04829 -3.11111 D3 3.12688 0.00025 0.00765 0.04278 0.05034 -3.10597 D4 -0.02395 0.00018 0.00673 0.06642 0.07311 0.04916 D5 0.02963 -0.00021 -0.00527 -0.03034 -0.03562 -0.00599 D6 -3.10292 -0.00051 -0.00306 -0.10242 -0.10563 3.07464 D7 -3.10581 -0.00027 -0.00859 -0.05189 -0.06047 3.11690 D8 0.04482 -0.00057 -0.00638 -0.12397 -0.13048 -0.08566 D9 -0.01604 -0.00009 -0.00161 -0.00215 -0.00382 -0.01987 D10 3.09922 -0.00012 -0.00096 -0.01281 -0.01372 3.08550 D11 3.13482 -0.00003 -0.00068 -0.02591 -0.02666 3.10817 D12 -0.03309 -0.00005 -0.00003 -0.03656 -0.03656 -0.06965 D13 0.01970 0.00005 -0.00016 -0.00750 -0.00766 0.01204 D14 -3.07738 0.00012 0.00071 -0.00617 -0.00545 -3.08283 D15 -3.09583 0.00008 -0.00082 0.00334 0.00250 -3.09333 D16 0.09027 0.00015 0.00005 0.00467 0.00470 0.09498 D17 0.25829 0.00023 -0.00474 0.05423 0.04956 0.30785 D18 2.39275 0.00019 -0.00579 0.05989 0.05419 2.44694 D19 -1.77145 0.00010 -0.00498 0.05529 0.05026 -1.72119 D20 -2.90972 0.00019 -0.00408 0.04334 0.03938 -2.87034 D21 -0.77525 0.00016 -0.00513 0.04901 0.04401 -0.73125 D22 1.34373 0.00007 -0.00431 0.04441 0.04008 1.38380 D23 0.00122 -0.00009 -0.00079 -0.00168 -0.00248 -0.00126 D24 3.14093 0.00012 -0.00052 0.00642 0.00586 -3.13640 D25 3.09696 -0.00013 -0.00170 -0.00266 -0.00438 3.09259 D26 -0.04651 0.00008 -0.00143 0.00544 0.00396 -0.04255 D27 -1.25823 0.00008 0.00009 -0.00966 -0.00954 -1.26777 D28 0.87044 -0.00010 0.00046 -0.01731 -0.01693 0.85351 D29 2.85468 -0.00004 0.00104 -0.01501 -0.01398 2.84069 D30 1.92857 0.00012 0.00099 -0.00862 -0.00760 1.92097 D31 -2.22595 -0.00005 0.00136 -0.01627 -0.01499 -2.24094 D32 -0.24172 0.00001 0.00194 -0.01398 -0.01204 -0.25376 D33 -0.02588 0.00015 0.00349 0.02054 0.02405 -0.00183 D34 3.10667 0.00045 0.00127 0.09266 0.09375 -3.08277 D35 3.11759 -0.00006 0.00322 0.01245 0.01573 3.13332 D36 -0.03304 0.00025 0.00100 0.08457 0.08543 0.05239 D37 0.49853 -0.00031 0.00924 -0.08178 -0.07256 0.42597 D38 2.48575 -0.00036 0.00862 -0.07848 -0.06995 2.41581 D39 2.68147 -0.00019 0.00835 -0.07677 -0.06842 2.61305 D40 -1.61449 -0.00025 0.00773 -0.07347 -0.06581 -1.68030 D41 -1.63560 -0.00009 0.00912 -0.08193 -0.07269 -1.70830 D42 0.35162 -0.00014 0.00850 -0.07863 -0.07008 0.28154 D43 -1.10520 0.00042 0.00624 -0.03395 -0.02747 -1.13268 D44 1.05277 0.00022 0.00632 -0.03724 -0.03084 1.02193 D45 3.07558 0.00028 0.00614 -0.03624 -0.02998 3.04560 D46 0.41423 -0.00021 -0.01018 0.07653 0.06634 0.48057 D47 -1.48244 -0.00024 -0.01051 0.07691 0.06651 -1.41593 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.194372 0.001800 NO RMS Displacement 0.037780 0.001200 NO Predicted change in Energy=-1.848995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.106981 -0.963236 -0.314300 2 6 0 -1.823412 -1.500996 -0.425759 3 6 0 -0.699257 -0.720004 -0.111346 4 6 0 -0.880525 0.620360 0.294738 5 6 0 -2.171221 1.156078 0.395289 6 6 0 -3.280871 0.369523 0.093753 7 1 0 0.699722 -2.249301 -0.741624 8 1 0 -3.975655 -1.584700 -0.527705 9 1 0 -1.694736 -2.525225 -0.769741 10 6 0 0.662328 -1.310626 -0.160497 11 6 0 0.333126 1.469927 0.554974 12 1 0 -2.310361 2.191311 0.703843 13 1 0 -4.276519 0.808368 0.121002 14 1 0 0.856803 1.194409 1.489805 15 16 0 1.924267 -0.166198 -0.862297 16 8 0 1.226766 1.330039 -0.558092 17 8 0 3.079351 -0.369823 0.014487 18 1 0 0.118154 2.556830 0.569563 19 1 0 0.990171 -1.603247 0.863032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396123 0.000000 3 C 2.428474 1.404468 0.000000 4 C 2.799252 2.430701 1.412211 0.000000 5 C 2.422943 2.802701 2.437836 1.401071 0.000000 6 C 1.404632 2.427534 2.809603 2.421771 1.393168 7 H 4.040738 2.650649 2.166366 3.436013 4.596900 8 H 1.089199 2.156281 3.414064 3.888256 3.408777 9 H 2.154454 1.088083 2.164090 3.419176 3.890543 10 C 3.788407 2.507092 1.484979 2.513233 3.797700 11 C 4.302355 3.799853 2.511095 1.504139 2.528983 12 H 3.409162 3.891819 3.425777 2.163258 1.089162 13 H 2.166999 3.413186 3.897013 3.405629 2.151375 14 H 4.860227 4.256542 2.941086 2.185412 3.219994 15 S 5.123381 4.002169 2.784512 3.134368 4.483632 16 O 4.909165 4.163635 2.848126 2.381520 3.533484 17 O 6.223419 5.050788 3.796886 4.091408 5.481048 18 H 4.855262 4.607201 3.445205 2.196088 2.689557 19 H 4.310728 3.096399 2.140957 2.960893 4.222210 6 7 8 9 10 6 C 0.000000 7 H 4.837481 0.000000 8 H 2.165161 4.727220 0.000000 9 H 3.411893 2.410468 2.479064 0.000000 10 C 4.293759 1.104634 4.660562 2.720695 0.000000 11 C 3.805863 3.955782 5.391524 4.672080 2.889939 12 H 2.152443 5.555989 4.306759 4.979574 4.674134 13 H 1.088412 5.903934 2.497621 4.309509 5.381597 14 H 4.444069 4.106469 5.928443 5.044956 3.006080 15 S 5.319257 2.419378 6.077267 4.320968 1.842479 16 O 4.654706 3.622586 5.963372 4.841800 2.729429 17 O 6.403542 3.125184 7.179346 5.296478 2.599564 18 H 4.069899 5.015608 5.925836 5.559459 3.973201 19 H 4.767118 1.754043 5.156929 3.274861 1.113876 11 12 13 14 15 11 C 0.000000 12 H 2.744191 0.000000 13 H 4.677053 2.473462 0.000000 14 H 1.106370 3.412107 5.326692 0.000000 15 S 2.686501 5.093399 6.353456 2.919437 0.000000 16 O 1.434251 3.852991 5.569511 2.085461 1.678622 17 O 3.349411 6.006964 7.450389 3.092427 1.464388 18 H 1.108054 2.459536 4.750945 1.802398 3.567513 19 H 3.157689 5.031652 5.839907 2.870106 2.431955 16 17 18 19 16 O 0.000000 17 O 2.578653 0.000000 18 H 2.001410 4.200249 0.000000 19 H 3.267987 2.570222 4.260608 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 -2.994129 -0.936293 -0.162968 2 6 0 -1.719662 -1.493283 -0.041910 3 6 0 -0.603628 -0.667307 0.169654 4 6 0 -0.781790 0.732134 0.234171 5 6 0 -2.062578 1.284612 0.102453 6 6 0 -3.165278 0.456174 -0.094169 7 1 0 0.800707 -2.310916 0.029885 8 1 0 -3.859236 -1.585043 -0.293608 9 1 0 -1.590753 -2.570533 -0.124625 10 6 0 0.742517 -1.261470 0.369728 11 6 0 0.429308 1.611409 0.384342 12 1 0 -2.198934 2.364268 0.147425 13 1 0 -4.148797 0.895362 -0.250524 14 1 0 0.872940 1.560768 1.396607 15 16 0 2.082659 -0.322789 -0.477400 16 8 0 1.401624 1.207372 -0.589533 17 8 0 3.161889 -0.321247 0.512394 18 1 0 0.241128 2.672446 0.126322 19 1 0 0.983741 -1.306579 1.456234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4230572 0.6895100 0.5684795 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 341.1414855694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001074 0.000456 0.000983 Ang= -0.17 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) = -0.786478624947E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9977 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 0.000132858 0.003246685 0.002662729 2 6 -0.001303553 0.000811957 -0.000867189 3 6 0.001076075 0.002740985 0.001658805 4 6 0.001436262 -0.002292440 0.000366184 5 6 0.002562894 0.000416880 0.000017867 6 6 -0.001184263 -0.004220437 -0.005025301 7 1 -0.000159226 0.000107065 -0.000543191 8 1 0.000087357 0.000747627 -0.001063079 9 1 -0.000101978 -0.000489262 0.001014115 10 6 -0.000624286 0.000966859 0.000743904 11 6 -0.001045677 -0.000970576 -0.000861722 12 1 0.000394384 0.000314447 -0.000044013 13 1 -0.000593749 -0.001473934 0.002270640 14 1 -0.000257310 0.000020091 0.000351087 15 16 -0.000546671 -0.000614580 -0.001487073 16 8 0.000669843 0.000403527 0.000791279 17 8 0.000334480 0.000409503 0.000456273 18 1 -0.000169828 -0.000109081 -0.000263180 19 1 -0.000707610 -0.000015316 -0.000178132 ------------------------------------------------------------------- Cartesian Forces: Max 0.005025301 RMS 0.001402946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004962465 RMS 0.000799484 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 20 22 23 24 DE= 1.80D-04 DEPred=-1.85D-04 R=-9.74D-01 Trust test=-9.74D-01 RLast= 3.45D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1 0 1 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00175 0.00912 0.00958 0.00991 0.01272 Eigenvalues --- 0.01525 0.01585 0.01909 0.02517 0.02655 Eigenvalues --- 0.02863 0.03907 0.05919 0.06530 0.06633 Eigenvalues --- 0.07397 0.10025 0.10281 0.10716 0.11591 Eigenvalues --- 0.12651 0.13589 0.14894 0.15430 0.15847 Eigenvalues --- 0.16021 0.18059 0.19316 0.21067 0.21846 Eigenvalues --- 0.22245 0.23311 0.24081 0.24910 0.26389 Eigenvalues --- 0.31640 0.31820 0.32226 0.32482 0.32727 Eigenvalues --- 0.33363 0.34199 0.34680 0.34777 0.35485 Eigenvalues --- 0.36644 0.41470 0.51626 0.56567 0.67212 Eigenvalues --- 0.95978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.32814561D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33833 0.65915 0.00252 Iteration 1 RMS(Cart)= 0.01839806 RMS(Int)= 0.00031769 Iteration 2 RMS(Cart)= 0.00032284 RMS(Int)= 0.00008352 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63829 -0.00100 0.00055 -0.00064 -0.00011 2.63818 R2 2.65437 -0.00496 -0.00724 -0.00082 -0.00811 2.64626 R3 2.05829 -0.00029 0.00013 0.00010 0.00023 2.05852 R4 2.65406 0.00064 -0.00307 0.00336 0.00032 2.65438 R5 2.05618 0.00013 -0.00012 0.00059 0.00047 2.05665 R6 2.66869 -0.00347 -0.00020 -0.00281 -0.00297 2.66572 R7 2.80620 -0.00144 -0.00269 -0.00044 -0.00311 2.80309 R8 2.64764 -0.00075 -0.00230 -0.00031 -0.00260 2.64504 R9 2.84241 -0.00141 -0.00098 -0.00159 -0.00262 2.83980 R10 2.63271 0.00272 0.00622 -0.00050 0.00568 2.63839 R11 2.05822 0.00024 0.00081 -0.00033 0.00048 2.05870 R12 2.05680 0.00001 -0.00007 0.00029 0.00023 2.05703 R13 2.08746 0.00019 0.00112 -0.00037 0.00075 2.08820 R14 3.48178 0.00020 -0.00025 0.00060 0.00042 3.48220 R15 2.10492 -0.00037 -0.00180 0.00042 -0.00138 2.10354 R16 2.09074 0.00017 -0.00019 0.00043 0.00024 2.09098 R17 2.71034 -0.00016 -0.00052 -0.00118 -0.00177 2.70858 R18 2.09392 -0.00008 0.00119 -0.00100 0.00019 2.09411 R19 3.17214 -0.00017 -0.00075 0.00469 0.00394 3.17608 R20 2.76729 0.00048 -0.00119 0.00110 -0.00009 2.76720 A1 2.09726 0.00017 0.00161 -0.00068 0.00092 2.09818 A2 2.09188 0.00022 -0.00025 -0.00040 -0.00060 2.09128 A3 2.09389 -0.00038 -0.00128 0.00106 -0.00017 2.09372 A4 2.09881 0.00039 -0.00055 0.00050 -0.00001 2.09881 A5 2.09041 -0.00026 -0.00086 0.00008 -0.00080 2.08960 A6 2.09389 -0.00013 0.00144 -0.00054 0.00087 2.09476 A7 2.08222 0.00005 0.00145 -0.00107 0.00036 2.08258 A8 2.10055 -0.00016 0.00497 -0.00324 0.00156 2.10211 A9 2.09984 0.00010 -0.00624 0.00437 -0.00168 2.09816 A10 2.09647 -0.00044 -0.00165 0.00069 -0.00097 2.09550 A11 2.07404 0.00048 -0.00364 0.00449 0.00099 2.07502 A12 2.11172 -0.00005 0.00534 -0.00516 0.00005 2.11177 A13 2.09710 0.00012 0.00036 0.00025 0.00062 2.09772 A14 2.09607 -0.00049 -0.00104 -0.00032 -0.00136 2.09471 A15 2.09000 0.00037 0.00069 0.00004 0.00073 2.09073 A16 2.09435 -0.00030 -0.00145 0.00034 -0.00102 2.09333 A17 2.09796 -0.00069 -0.00158 0.00021 -0.00120 2.09676 A18 2.08927 0.00105 0.00407 -0.00049 0.00375 2.09302 A19 1.96755 -0.00011 0.00067 -0.00225 -0.00169 1.96586 A20 1.97530 0.00041 -0.00614 0.00337 -0.00243 1.97287 A21 1.92191 -0.00066 0.00022 -0.00026 -0.00014 1.92177 A22 1.87994 -0.00036 0.00083 -0.00316 -0.00248 1.87747 A23 1.82369 0.00025 -0.00007 0.00181 0.00179 1.82548 A24 1.88766 0.00050 0.00519 0.00041 0.00554 1.89320 A25 1.96866 -0.00043 -0.00084 -0.00075 -0.00156 1.96710 A26 1.88955 0.00025 0.00176 0.00407 0.00589 1.89544 A27 1.98207 -0.00006 -0.00129 -0.00132 -0.00267 1.97940 A28 1.91402 0.00035 0.00333 -0.00176 0.00156 1.91558 A29 1.90179 0.00015 -0.00090 0.00054 -0.00036 1.90142 A30 1.79956 -0.00021 -0.00189 -0.00080 -0.00271 1.79684 A31 1.77218 -0.00080 -0.00352 0.00299 -0.00007 1.77211 A32 1.79858 0.00022 0.00185 -0.00047 0.00128 1.79986 A33 1.92111 -0.00023 -0.00104 -0.00254 -0.00368 1.91744 A34 2.07885 -0.00021 0.00558 -0.00063 0.00516 2.08401 D1 0.01695 0.00006 -0.01681 -0.00269 -0.01949 -0.00254 D2 -3.11111 -0.00043 -0.03189 -0.00652 -0.03842 3.13365 D3 -3.10597 -0.00011 -0.03318 -0.00162 -0.03478 -3.14075 D4 0.04916 -0.00060 -0.04827 -0.00546 -0.05372 -0.00456 D5 -0.00599 -0.00005 0.02348 0.00094 0.02442 0.01843 D6 3.07464 0.00120 0.06984 0.00189 0.07176 -3.13678 D7 3.11690 0.00013 0.03987 -0.00014 0.03973 -3.12655 D8 -0.08566 0.00137 0.08623 0.00081 0.08708 0.00142 D9 -0.01987 -0.00001 0.00250 0.00235 0.00488 -0.01499 D10 3.08550 -0.00001 0.00907 0.00423 0.01327 3.09877 D11 3.10817 0.00048 0.01763 0.00620 0.02386 3.13202 D12 -0.06965 0.00048 0.02419 0.00808 0.03225 -0.03741 D13 0.01204 -0.00006 0.00507 -0.00031 0.00475 0.01679 D14 -3.08283 -0.00008 0.00362 -0.00066 0.00294 -3.07989 D15 -3.09333 -0.00006 -0.00167 -0.00202 -0.00369 -3.09702 D16 0.09498 -0.00008 -0.00311 -0.00237 -0.00550 0.08948 D17 0.30785 0.00005 -0.03287 0.02029 -0.01263 0.29522 D18 2.44694 -0.00021 -0.03595 0.01692 -0.01908 2.42786 D19 -1.72119 0.00024 -0.03334 0.01958 -0.01373 -1.73492 D20 -2.87034 0.00005 -0.02612 0.02207 -0.00412 -2.87446 D21 -0.73125 -0.00021 -0.02920 0.01870 -0.01058 -0.74182 D22 1.38380 0.00024 -0.02659 0.02136 -0.00522 1.37858 D23 -0.00126 0.00007 0.00163 -0.00144 0.00019 -0.00107 D24 -3.13640 -0.00021 -0.00388 0.00488 0.00100 -3.13540 D25 3.09259 0.00010 0.00287 -0.00081 0.00206 3.09465 D26 -0.04255 -0.00018 -0.00265 0.00551 0.00287 -0.03968 D27 -1.26777 -0.00017 0.00631 -0.00905 -0.00275 -1.27051 D28 0.85351 0.00017 0.01121 -0.00892 0.00232 0.85583 D29 2.84069 0.00003 0.00927 -0.00810 0.00117 2.84186 D30 1.92097 -0.00018 0.00504 -0.00957 -0.00454 1.91642 D31 -2.24094 0.00016 0.00994 -0.00945 0.00052 -2.24042 D32 -0.25376 0.00002 0.00800 -0.00862 -0.00062 -0.25438 D33 -0.00183 -0.00002 -0.01585 0.00111 -0.01475 -0.01658 D34 -3.08277 -0.00120 -0.06201 0.00015 -0.06182 3.13860 D35 3.13332 0.00026 -0.01036 -0.00519 -0.01556 3.11776 D36 0.05239 -0.00092 -0.05651 -0.00615 -0.06263 -0.01024 D37 0.42597 0.00005 0.04816 -0.02012 0.02805 0.45402 D38 2.41581 -0.00040 0.04642 -0.02199 0.02449 2.44029 D39 2.61305 -0.00008 0.04541 -0.02307 0.02236 2.63540 D40 -1.68030 -0.00054 0.04367 -0.02493 0.01879 -1.66151 D41 -1.70830 0.00027 0.04825 -0.02230 0.02588 -1.68242 D42 0.28154 -0.00019 0.04651 -0.02417 0.02231 0.30385 D43 -1.13268 0.00041 0.01828 0.00626 0.02442 -1.10825 D44 1.02193 0.00026 0.02051 0.00685 0.02731 1.04924 D45 3.04560 0.00047 0.01994 0.00630 0.02618 3.07178 D46 0.48057 -0.00048 -0.04406 0.00833 -0.03574 0.44483 D47 -1.41593 -0.00028 -0.04418 0.00836 -0.03590 -1.45182 Item Value Threshold Converged? Maximum Force 0.004962 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.099134 0.001800 NO RMS Displacement 0.018406 0.001200 NO Predicted change in Energy=-2.734253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105446 -0.956954 -0.330581 2 6 0 -1.822683 -1.499742 -0.424912 3 6 0 -0.699058 -0.720188 -0.104332 4 6 0 -0.879678 0.620425 0.295716 5 6 0 -2.169256 1.156407 0.389844 6 6 0 -3.281089 0.367969 0.087365 7 1 0 0.697947 -2.251993 -0.724830 8 1 0 -3.971962 -1.568082 -0.580165 9 1 0 -1.695865 -2.532651 -0.743480 10 6 0 0.661846 -1.308456 -0.150790 11 6 0 0.332233 1.469140 0.558824 12 1 0 -2.307598 2.193525 0.693281 13 1 0 -4.282144 0.788450 0.164744 14 1 0 0.848263 1.197069 1.499050 15 16 0 1.915817 -0.168623 -0.874592 16 8 0 1.234785 1.332424 -0.546212 17 8 0 3.088161 -0.380061 -0.023010 18 1 0 0.115001 2.555744 0.569112 19 1 0 0.991878 -1.590915 0.874095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396065 0.000000 3 C 2.428569 1.404639 0.000000 4 C 2.799002 2.429748 1.410640 0.000000 5 C 2.421106 2.799834 2.434605 1.399696 0.000000 6 C 1.400339 2.424401 2.808509 2.423618 1.396174 7 H 4.037122 2.647529 2.164040 3.432375 4.591356 8 H 1.089321 2.155962 3.414271 3.888310 3.407859 9 H 2.154118 1.088333 2.164984 3.418768 3.888145 10 C 3.787924 2.506915 1.483333 2.509232 3.792489 11 C 4.300536 3.798114 2.509282 1.502755 2.526620 12 H 3.407400 3.889180 3.422471 2.161402 1.089416 13 H 2.162498 3.410639 3.897036 3.409129 2.156468 14 H 4.859957 4.255394 2.939543 2.183188 3.215185 15 S 5.111799 3.993805 2.781204 3.131614 4.476866 16 O 4.911757 4.169412 2.854510 2.384689 3.534782 17 O 6.228015 5.052881 3.803331 4.104425 5.492870 18 H 4.849719 4.603224 3.442085 2.193078 2.684793 19 H 4.317547 3.101207 2.138866 2.954195 4.216046 6 7 8 9 10 6 C 0.000000 7 H 4.832866 0.000000 8 H 2.161295 4.721940 0.000000 9 H 3.408348 2.410281 2.477435 0.000000 10 C 4.291137 1.105029 4.660896 2.721900 0.000000 11 C 3.806699 3.953271 5.389630 4.671564 2.885695 12 H 2.155800 5.550403 4.305980 4.977473 4.668396 13 H 1.088532 5.902283 2.490852 4.306207 5.379555 14 H 4.442051 4.106612 5.933276 5.041065 3.005724 15 S 5.312356 2.417864 6.058970 4.318572 1.842702 16 O 4.660978 3.628794 5.960227 4.854527 2.731092 17 O 6.413976 3.116056 7.181028 5.295245 2.601009 18 H 4.068399 5.012829 5.918619 5.558228 3.968544 19 H 4.765965 1.754988 5.172534 3.275267 1.113146 11 12 13 14 15 11 C 0.000000 12 H 2.740715 0.000000 13 H 4.680931 2.480408 0.000000 14 H 1.106496 3.406119 5.316805 0.000000 15 S 2.691596 5.086767 6.356959 2.939211 0.000000 16 O 1.433317 3.850495 5.589085 2.085861 1.680708 17 O 3.369453 6.020850 7.464721 3.133871 1.464339 18 H 1.108154 2.452673 4.756230 1.802348 3.570630 19 H 3.146182 5.024064 5.829225 2.860777 2.436079 16 17 18 19 16 O 0.000000 17 O 2.577082 0.000000 18 H 1.998594 4.220100 0.000000 19 H 3.259170 2.581737 4.249319 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 -2.989731 -0.938040 -0.178168 2 6 0 -1.716742 -1.493315 -0.036166 3 6 0 -0.603514 -0.664813 0.181360 4 6 0 -0.783089 0.733267 0.236414 5 6 0 -2.063017 1.281912 0.095271 6 6 0 -3.166120 0.449038 -0.101663 7 1 0 0.801101 -2.306394 0.057522 8 1 0 -3.848281 -1.587191 -0.345846 9 1 0 -1.589877 -2.572907 -0.089603 10 6 0 0.742530 -1.253212 0.386861 11 6 0 0.424268 1.614878 0.389133 12 1 0 -2.200082 2.362043 0.132122 13 1 0 -4.159916 0.880247 -0.208101 14 1 0 0.858506 1.572095 1.405962 15 16 0 2.075974 -0.323880 -0.481367 16 8 0 1.407076 1.215169 -0.574566 17 8 0 3.172704 -0.331750 0.488895 18 1 0 0.232701 2.673661 0.124019 19 1 0 0.984519 -1.285121 1.472916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4231771 0.6895870 0.5683647 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 341.1322346877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 -0.000076 -0.000274 Ang= 0.04 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) = -0.789351265963E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9977 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 -0.000094571 0.000794860 0.000783768 2 6 -0.000099856 0.000196689 -0.000208047 3 6 -0.000025437 0.001061224 0.000540630 4 6 0.000810003 -0.001239657 -0.000220660 5 6 0.000010055 0.000191335 -0.000095381 6 6 -0.000194644 -0.000899911 -0.000949432 7 1 -0.000001534 -0.000016532 -0.000324832 8 1 -0.000004022 0.000138061 0.000095726 9 1 0.000049509 0.000001598 0.000018822 10 6 -0.000009132 0.000243620 0.000323654 11 6 -0.000311058 -0.000318525 -0.000351329 12 1 0.000071249 0.000015352 0.000214872 13 1 -0.000044392 -0.000294348 0.000092149 14 1 -0.000034584 -0.000063737 0.000167764 15 16 -0.000634176 -0.000040647 -0.000273071 16 8 0.000587689 -0.000182385 0.000204252 17 8 0.000221813 0.000278233 0.000213758 18 1 -0.000052621 0.000151395 -0.000136680 19 1 -0.000244289 -0.000016626 -0.000095967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239657 RMS 0.000392738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282133 RMS 0.000224957 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 18 21 20 22 23 24 25 DE= -2.87D-04 DEPred=-2.73D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.1213D-01 6.0143D-01 Trust test= 1.05D+00 RLast= 2.00D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1 0 1 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00169 0.00815 0.00969 0.01175 0.01239 Eigenvalues --- 0.01548 0.01591 0.01906 0.02580 0.02713 Eigenvalues --- 0.02871 0.03910 0.05880 0.06495 0.06602 Eigenvalues --- 0.07402 0.09996 0.10340 0.10761 0.11668 Eigenvalues --- 0.12835 0.13985 0.14934 0.15454 0.15851 Eigenvalues --- 0.16045 0.18063 0.19310 0.21164 0.21897 Eigenvalues --- 0.22388 0.23309 0.24103 0.25144 0.27261 Eigenvalues --- 0.31642 0.31852 0.32341 0.32381 0.32724 Eigenvalues --- 0.33470 0.34240 0.34661 0.34788 0.35854 Eigenvalues --- 0.36686 0.43454 0.51212 0.55122 0.65411 Eigenvalues --- 0.95707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-9.93302350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26083 -0.11214 -0.18081 0.03213 Iteration 1 RMS(Cart)= 0.01224820 RMS(Int)= 0.00008389 Iteration 2 RMS(Cart)= 0.00010656 RMS(Int)= 0.00001844 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63818 -0.00008 0.00003 -0.00041 -0.00038 2.63780 R2 2.64626 -0.00125 -0.00083 -0.00049 -0.00130 2.64496 R3 2.05852 -0.00010 0.00005 -0.00023 -0.00018 2.05833 R4 2.65438 -0.00002 0.00079 -0.00062 0.00016 2.65454 R5 2.05665 0.00000 0.00017 -0.00012 0.00005 2.05670 R6 2.66572 -0.00128 -0.00072 -0.00240 -0.00313 2.66259 R7 2.80309 -0.00025 -0.00027 -0.00027 -0.00055 2.80254 R8 2.64504 0.00031 -0.00028 0.00167 0.00140 2.64644 R9 2.83980 -0.00024 -0.00057 -0.00018 -0.00074 2.83906 R10 2.63839 0.00040 0.00038 -0.00035 0.00004 2.63843 R11 2.05870 0.00007 -0.00004 0.00009 0.00005 2.05875 R12 2.05703 -0.00007 0.00009 -0.00018 -0.00008 2.05694 R13 2.08820 0.00018 -0.00003 0.00076 0.00073 2.08893 R14 3.48220 -0.00007 0.00022 -0.00052 -0.00031 3.48190 R15 2.10354 -0.00016 -0.00002 -0.00020 -0.00022 2.10332 R16 2.09098 0.00014 0.00011 0.00044 0.00055 2.09153 R17 2.70858 -0.00004 -0.00033 -0.00055 -0.00088 2.70770 R18 2.09411 0.00016 -0.00018 0.00047 0.00029 2.09440 R19 3.17608 -0.00049 0.00133 -0.00454 -0.00321 3.17287 R20 2.76720 0.00026 0.00024 0.00070 0.00094 2.76814 A1 2.09818 0.00005 -0.00015 0.00017 0.00002 2.09821 A2 2.09128 0.00011 -0.00012 0.00042 0.00029 2.09157 A3 2.09372 -0.00016 0.00028 -0.00058 -0.00031 2.09341 A4 2.09881 0.00010 0.00013 0.00047 0.00058 2.09938 A5 2.08960 0.00000 -0.00004 0.00013 0.00009 2.08969 A6 2.09476 -0.00010 -0.00007 -0.00062 -0.00070 2.09406 A7 2.08258 0.00006 -0.00020 -0.00002 -0.00022 2.08236 A8 2.10211 -0.00004 -0.00054 -0.00215 -0.00265 2.09946 A9 2.09816 -0.00002 0.00077 0.00205 0.00276 2.10091 A10 2.09550 -0.00009 0.00006 -0.00004 0.00003 2.09553 A11 2.07502 0.00013 0.00104 0.00191 0.00291 2.07794 A12 2.11177 -0.00004 -0.00110 -0.00167 -0.00275 2.10903 A13 2.09772 -0.00002 0.00011 0.00012 0.00023 2.09795 A14 2.09471 -0.00008 -0.00019 -0.00024 -0.00045 2.09426 A15 2.09073 0.00010 0.00007 0.00019 0.00024 2.09097 A16 2.09333 -0.00010 0.00008 -0.00064 -0.00059 2.09274 A17 2.09676 -0.00020 -0.00002 -0.00067 -0.00076 2.09600 A18 2.09302 0.00030 0.00010 0.00136 0.00140 2.09442 A19 1.96586 0.00004 -0.00056 -0.00137 -0.00191 1.96396 A20 1.97287 0.00012 0.00040 0.00354 0.00387 1.97674 A21 1.92177 -0.00025 -0.00005 -0.00135 -0.00139 1.92038 A22 1.87747 -0.00014 -0.00082 -0.00233 -0.00312 1.87434 A23 1.82548 0.00010 0.00049 0.00142 0.00191 1.82739 A24 1.89320 0.00013 0.00058 -0.00006 0.00054 1.89374 A25 1.96710 -0.00018 -0.00034 -0.00054 -0.00088 1.96622 A26 1.89544 0.00016 0.00142 0.00168 0.00309 1.89853 A27 1.97940 0.00001 -0.00050 -0.00049 -0.00098 1.97842 A28 1.91558 0.00005 -0.00038 0.00012 -0.00026 1.91532 A29 1.90142 0.00008 0.00009 0.00035 0.00043 1.90186 A30 1.79684 -0.00011 -0.00028 -0.00113 -0.00140 1.79544 A31 1.77211 -0.00010 0.00072 0.00189 0.00254 1.77465 A32 1.79986 0.00020 0.00005 0.00053 0.00059 1.80045 A33 1.91744 -0.00022 -0.00087 -0.00241 -0.00326 1.91418 A34 2.08401 -0.00015 0.00032 -0.00048 -0.00020 2.08381 D1 -0.00254 0.00017 -0.00038 0.00516 0.00477 0.00223 D2 3.13365 0.00005 -0.00213 0.00191 -0.00022 3.13343 D3 -3.14075 0.00011 0.00001 0.00241 0.00242 -3.13833 D4 -0.00456 -0.00002 -0.00173 -0.00084 -0.00257 -0.00713 D5 0.01843 -0.00017 -0.00003 -0.00451 -0.00454 0.01389 D6 -3.13678 0.00004 0.00237 -0.00096 0.00141 -3.13538 D7 -3.12655 -0.00010 -0.00043 -0.00176 -0.00218 -3.12873 D8 0.00142 0.00011 0.00198 0.00179 0.00376 0.00518 D9 -0.01499 -0.00008 0.00037 -0.00181 -0.00145 -0.01643 D10 3.09877 -0.00012 0.00122 -0.00683 -0.00560 3.09316 D11 3.13202 0.00005 0.00212 0.00144 0.00355 3.13557 D12 -0.03741 0.00001 0.00297 -0.00358 -0.00060 -0.03801 D13 0.01679 -0.00003 0.00007 -0.00218 -0.00212 0.01468 D14 -3.07989 -0.00004 0.00011 -0.00742 -0.00732 -3.08721 D15 -3.09702 0.00001 -0.00076 0.00289 0.00213 -3.09489 D16 0.08948 0.00000 -0.00072 -0.00234 -0.00308 0.08640 D17 0.29522 0.00011 0.00308 0.02083 0.02392 0.31914 D18 2.42786 0.00005 0.00187 0.01939 0.02126 2.44912 D19 -1.73492 0.00012 0.00285 0.02078 0.02362 -1.71131 D20 -2.87446 0.00007 0.00393 0.01574 0.01968 -2.85479 D21 -0.74182 0.00001 0.00271 0.01429 0.01701 -0.72481 D22 1.37858 0.00009 0.00369 0.01568 0.01937 1.39795 D23 -0.00107 0.00004 -0.00048 0.00284 0.00236 0.00128 D24 -3.13540 -0.00010 0.00102 -0.00854 -0.00751 3.14028 D25 3.09465 0.00005 -0.00047 0.00828 0.00781 3.10245 D26 -0.03968 -0.00008 0.00104 -0.00309 -0.00206 -0.04174 D27 -1.27051 -0.00005 -0.00212 -0.00614 -0.00825 -1.27877 D28 0.85583 0.00001 -0.00182 -0.00517 -0.00700 0.84883 D29 2.84186 -0.00002 -0.00156 -0.00578 -0.00734 2.83452 D30 1.91642 -0.00006 -0.00211 -0.01147 -0.01358 1.90285 D31 -2.24042 0.00000 -0.00181 -0.01050 -0.01232 -2.25274 D32 -0.25438 -0.00003 -0.00155 -0.01111 -0.01266 -0.26705 D33 -0.01658 0.00006 0.00046 0.00050 0.00096 -0.01562 D34 3.13860 -0.00015 -0.00192 -0.00303 -0.00496 3.13364 D35 3.11776 0.00019 -0.00105 0.01185 0.01080 3.12857 D36 -0.01024 -0.00002 -0.00342 0.00832 0.00488 -0.00536 D37 0.45402 -0.00005 -0.00154 -0.01672 -0.01826 0.43576 D38 2.44029 -0.00025 -0.00221 -0.01849 -0.02071 2.41958 D39 2.63540 -0.00001 -0.00260 -0.01778 -0.02039 2.61502 D40 -1.66151 -0.00022 -0.00327 -0.01955 -0.02283 -1.68434 D41 -1.68242 0.00009 -0.00215 -0.01731 -0.01946 -1.70188 D42 0.30385 -0.00011 -0.00282 -0.01908 -0.02190 0.28195 D43 -1.10825 0.00015 0.00359 -0.00089 0.00271 -1.10554 D44 1.04924 0.00006 0.00386 -0.00039 0.00347 1.05272 D45 3.07178 0.00012 0.00365 -0.00052 0.00314 3.07492 D46 0.44483 -0.00014 -0.00159 0.01091 0.00931 0.45414 D47 -1.45182 -0.00024 -0.00167 0.01028 0.00862 -1.44320 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.066630 0.001800 NO RMS Displacement 0.012251 0.001200 NO Predicted change in Energy=-1.908864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105632 -0.958356 -0.322797 2 6 0 -1.822735 -1.498897 -0.424898 3 6 0 -0.697935 -0.717900 -0.111666 4 6 0 -0.877553 0.621523 0.286975 5 6 0 -2.167704 1.157353 0.385040 6 6 0 -3.280596 0.367497 0.090147 7 1 0 0.695033 -2.243537 -0.751619 8 1 0 -3.972859 -1.571440 -0.564568 9 1 0 -1.696257 -2.533106 -0.739451 10 6 0 0.660954 -1.309854 -0.160843 11 6 0 0.331935 1.472298 0.552346 12 1 0 -2.305279 2.192801 0.694572 13 1 0 -4.282215 0.785145 0.174621 14 1 0 0.840957 1.206390 1.498481 15 16 0 1.926824 -0.168627 -0.860934 16 8 0 1.243963 1.332117 -0.543838 17 8 0 3.084122 -0.378288 0.012249 18 1 0 0.113069 2.558781 0.554024 19 1 0 0.983061 -1.610410 0.861284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395863 0.000000 3 C 2.428868 1.404722 0.000000 4 C 2.798602 2.428232 1.408983 0.000000 5 C 2.420118 2.798333 2.433827 1.400435 0.000000 6 C 1.399651 2.423646 2.808728 2.424435 1.396196 7 H 4.034926 2.645825 2.162745 3.429326 4.588388 8 H 1.089224 2.155877 3.414495 3.887818 3.406854 9 H 2.154014 1.088361 2.164655 3.416945 3.886674 10 C 3.786417 2.504830 1.483040 2.509534 3.792942 11 C 4.300095 3.798106 2.509684 1.502365 2.524951 12 H 3.406669 3.887762 3.421367 2.161816 1.089444 13 H 2.161382 3.409592 3.897200 3.410443 2.157307 14 H 4.855795 4.255963 2.943409 2.182452 3.208457 15 S 5.122390 4.002367 2.784325 3.131544 4.480607 16 O 4.920783 4.175335 2.856626 2.386635 3.540173 17 O 6.225897 5.052139 3.799296 4.095116 5.484419 18 H 4.847587 4.601127 3.440568 2.192171 2.682253 19 H 4.306348 3.088558 2.137511 2.961966 4.220740 6 7 8 9 10 6 C 0.000000 7 H 4.830290 0.000000 8 H 2.160407 4.719737 0.000000 9 H 3.407619 2.408789 2.477560 0.000000 10 C 4.290958 1.105415 4.658718 2.718010 0.000000 11 C 3.805863 3.954693 5.389164 4.671784 2.890893 12 H 2.155993 5.547471 4.305318 4.976095 4.668925 13 H 1.088488 5.899478 2.489095 4.305055 5.379264 14 H 4.435578 4.121437 5.928351 5.042780 3.019477 15 S 5.320640 2.415473 6.071407 4.328076 1.842540 16 O 4.669482 3.623506 5.970453 4.860361 2.732506 17 O 6.408737 3.125763 7.180343 5.297199 2.601830 18 H 4.066186 5.010553 5.916484 5.556442 3.972096 19 H 4.762935 1.756493 5.157104 3.254607 1.113027 11 12 13 14 15 11 C 0.000000 12 H 2.737563 0.000000 13 H 4.680303 2.481959 0.000000 14 H 1.106789 3.393829 5.308196 0.000000 15 S 2.689548 5.089856 6.366650 2.938813 0.000000 16 O 1.432852 3.856365 5.599465 2.085495 1.679012 17 O 3.360195 6.010134 7.459415 3.122801 1.464836 18 H 1.108309 2.449919 4.754814 1.802992 3.567992 19 H 3.165833 5.030446 5.825232 2.891466 2.436280 16 17 18 19 16 O 0.000000 17 O 2.573111 0.000000 18 H 1.997229 4.212725 0.000000 19 H 3.271223 2.579427 4.270064 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 -2.994667 -0.933765 -0.168618 2 6 0 -1.721414 -1.490997 -0.039182 3 6 0 -0.604580 -0.665072 0.170038 4 6 0 -0.780752 0.731662 0.227751 5 6 0 -2.061046 1.283409 0.094935 6 6 0 -3.167613 0.453127 -0.093495 7 1 0 0.794740 -2.307122 0.018240 8 1 0 -3.856002 -1.581244 -0.327621 9 1 0 -1.597050 -2.570975 -0.091249 10 6 0 0.739166 -1.260249 0.368827 11 6 0 0.425832 1.613587 0.380928 12 1 0 -2.196064 2.363473 0.140970 13 1 0 -4.162169 0.885053 -0.188914 14 1 0 0.855312 1.575219 1.400270 15 16 0 2.081954 -0.324131 -0.477080 16 8 0 1.414249 1.213223 -0.576049 17 8 0 3.164553 -0.329025 0.509682 18 1 0 0.234267 2.671134 0.110288 19 1 0 0.975734 -1.313218 1.455133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259982 0.6890457 0.5678287 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 341.1384969597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000378 0.000303 0.000538 Ang= -0.08 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) = -0.789601418667E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9977 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 0.000023223 0.000218934 0.000051831 2 6 -0.000347460 -0.000208682 -0.000017468 3 6 0.000034249 0.000292945 0.000307373 4 6 0.000148076 -0.000029885 0.000056748 5 6 -0.000013644 -0.000090610 0.000425068 6 6 -0.000066337 -0.000216548 -0.000359486 7 1 0.000018225 -0.000038718 -0.000149049 8 1 -0.000046029 0.000025688 0.000094541 9 1 0.000008993 0.000011448 -0.000095863 10 6 0.000371147 0.000108347 -0.000000021 11 6 -0.000174225 0.000000880 -0.000104324 12 1 0.000073342 0.000079177 -0.000147382 13 1 -0.000006509 -0.000100131 -0.000007479 14 1 -0.000038902 -0.000046560 0.000096311 15 16 -0.000063408 -0.000405211 -0.000091940 16 8 0.000227164 0.000118081 0.000012173 17 8 0.000035274 0.000122012 0.000016612 18 1 -0.000047441 0.000184421 -0.000032205 19 1 -0.000135737 -0.000025588 -0.000055441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425068 RMS 0.000156912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378306 RMS 0.000085829 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 18 21 20 22 23 24 25 26 DE= -2.50D-05 DEPred=-1.91D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 3.5676D-01 2.4492D-01 Trust test= 1.31D+00 RLast= 8.16D-02 DXMaxT set to 2.45D-01 ITU= 1 1 -1 1 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1 0 1 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00130 0.00699 0.00980 0.01155 0.01228 Eigenvalues --- 0.01571 0.01657 0.01948 0.02620 0.02752 Eigenvalues --- 0.02914 0.03882 0.05837 0.06505 0.06579 Eigenvalues --- 0.07383 0.10011 0.10297 0.10725 0.11640 Eigenvalues --- 0.12699 0.14155 0.14894 0.15465 0.15865 Eigenvalues --- 0.16029 0.18157 0.19408 0.21210 0.21921 Eigenvalues --- 0.22368 0.23323 0.24193 0.25678 0.27289 Eigenvalues --- 0.31861 0.32034 0.32284 0.32431 0.32724 Eigenvalues --- 0.33524 0.34333 0.34730 0.34966 0.35983 Eigenvalues --- 0.36691 0.43437 0.50789 0.53758 0.66733 Eigenvalues --- 0.95839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.38079600D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10774 0.28061 -0.11373 -0.29414 0.01952 Iteration 1 RMS(Cart)= 0.00927028 RMS(Int)= 0.00006291 Iteration 2 RMS(Cart)= 0.00006266 RMS(Int)= 0.00003895 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63780 -0.00004 -0.00020 -0.00058 -0.00077 2.63703 R2 2.64496 -0.00029 -0.00050 -0.00004 -0.00052 2.64444 R3 2.05833 0.00000 0.00002 0.00001 0.00003 2.05837 R4 2.65454 0.00038 0.00143 0.00032 0.00173 2.65627 R5 2.05670 0.00002 0.00025 -0.00021 0.00004 2.05675 R6 2.66259 -0.00003 -0.00140 0.00045 -0.00098 2.66161 R7 2.80254 0.00023 -0.00019 0.00092 0.00071 2.80325 R8 2.64644 0.00005 0.00002 0.00114 0.00116 2.64760 R9 2.83906 0.00000 -0.00075 0.00082 0.00008 2.83914 R10 2.63843 0.00019 -0.00018 0.00011 -0.00005 2.63837 R11 2.05875 0.00002 -0.00013 0.00015 0.00002 2.05877 R12 2.05694 -0.00003 0.00012 -0.00029 -0.00017 2.05677 R13 2.08893 0.00011 -0.00008 0.00073 0.00065 2.08958 R14 3.48190 -0.00009 0.00027 -0.00132 -0.00107 3.48083 R15 2.10332 -0.00008 0.00014 -0.00034 -0.00020 2.10312 R16 2.09153 0.00008 0.00024 0.00020 0.00043 2.09196 R17 2.70770 0.00021 -0.00056 0.00056 0.00003 2.70772 R18 2.09440 0.00019 -0.00036 0.00099 0.00062 2.09503 R19 3.17287 0.00018 0.00158 -0.00206 -0.00046 3.17241 R20 2.76814 0.00002 0.00056 0.00001 0.00056 2.76870 A1 2.09821 0.00003 -0.00033 0.00016 -0.00016 2.09805 A2 2.09157 0.00005 -0.00011 0.00061 0.00049 2.09206 A3 2.09341 -0.00009 0.00045 -0.00077 -0.00033 2.09308 A4 2.09938 -0.00003 0.00029 0.00015 0.00041 2.09979 A5 2.08969 0.00002 0.00004 0.00003 0.00007 2.08976 A6 2.09406 0.00001 -0.00032 -0.00015 -0.00047 2.09359 A7 2.08236 -0.00001 -0.00047 0.00014 -0.00031 2.08205 A8 2.09946 0.00001 -0.00164 -0.00085 -0.00239 2.09708 A9 2.10091 0.00000 0.00211 0.00078 0.00277 2.10368 A10 2.09553 -0.00007 0.00027 -0.00058 -0.00029 2.09523 A11 2.07794 0.00004 0.00219 0.00062 0.00272 2.08066 A12 2.10903 0.00003 -0.00244 -0.00009 -0.00246 2.10657 A13 2.09795 0.00002 0.00014 0.00008 0.00020 2.09815 A14 2.09426 -0.00008 -0.00019 -0.00029 -0.00047 2.09379 A15 2.09097 0.00006 0.00005 0.00022 0.00027 2.09124 A16 2.09274 0.00006 0.00016 0.00005 0.00017 2.09291 A17 2.09600 -0.00012 0.00007 -0.00061 -0.00061 2.09540 A18 2.09442 0.00007 -0.00006 0.00058 0.00045 2.09487 A19 1.96396 0.00003 -0.00112 -0.00035 -0.00141 1.96254 A20 1.97674 0.00006 0.00180 0.00182 0.00346 1.98020 A21 1.92038 -0.00013 -0.00027 -0.00103 -0.00127 1.91910 A22 1.87434 -0.00008 -0.00164 -0.00107 -0.00263 1.87171 A23 1.82739 0.00003 0.00094 0.00025 0.00117 1.82855 A24 1.89374 0.00009 0.00024 0.00028 0.00056 1.89430 A25 1.96622 -0.00011 -0.00043 -0.00055 -0.00099 1.96523 A26 1.89853 0.00002 0.00207 0.00030 0.00232 1.90085 A27 1.97842 0.00003 -0.00067 0.00035 -0.00029 1.97813 A28 1.91532 0.00002 -0.00083 0.00022 -0.00060 1.91472 A29 1.90186 0.00003 0.00027 0.00014 0.00040 1.90226 A30 1.79544 0.00002 -0.00042 -0.00043 -0.00083 1.79462 A31 1.77465 -0.00002 0.00167 0.00070 0.00219 1.77683 A32 1.80045 0.00010 -0.00013 0.00100 0.00090 1.80135 A33 1.91418 -0.00008 -0.00144 -0.00071 -0.00211 1.91207 A34 2.08381 0.00002 -0.00019 0.00048 0.00020 2.08400 D1 0.00223 0.00003 0.00050 0.00242 0.00292 0.00515 D2 3.13343 0.00007 -0.00125 0.00532 0.00407 3.13750 D3 -3.13833 0.00002 0.00155 0.00104 0.00258 -3.13575 D4 -0.00713 0.00006 -0.00020 0.00394 0.00373 -0.00340 D5 0.01389 -0.00006 -0.00146 -0.00188 -0.00333 0.01056 D6 -3.13538 -0.00002 -0.00137 0.00108 -0.00031 -3.13568 D7 -3.12873 -0.00006 -0.00250 -0.00049 -0.00299 -3.13173 D8 0.00518 -0.00001 -0.00242 0.00246 0.00003 0.00521 D9 -0.01643 0.00000 0.00048 -0.00188 -0.00140 -0.01784 D10 3.09316 0.00006 0.00066 0.00070 0.00137 3.09453 D11 3.13557 -0.00004 0.00224 -0.00479 -0.00256 3.13302 D12 -0.03801 0.00001 0.00241 -0.00221 0.00021 -0.03780 D13 0.01468 0.00000 -0.00051 0.00081 0.00030 0.01498 D14 -3.08721 0.00004 -0.00105 0.00235 0.00129 -3.08592 D15 -3.09489 -0.00005 -0.00062 -0.00174 -0.00238 -3.09727 D16 0.08640 -0.00001 -0.00117 -0.00020 -0.00139 0.08501 D17 0.31914 0.00001 0.01068 0.00367 0.01437 0.33351 D18 2.44912 -0.00003 0.00902 0.00336 0.01241 2.46152 D19 -1.71131 0.00003 0.01038 0.00424 0.01460 -1.69671 D20 -2.85479 0.00006 0.01081 0.00626 0.01711 -2.83768 D21 -0.72481 0.00002 0.00916 0.00596 0.01515 -0.70966 D22 1.39795 0.00009 0.01052 0.00683 0.01734 1.41529 D23 0.00128 -0.00004 -0.00045 -0.00029 -0.00074 0.00055 D24 3.14028 0.00009 0.00112 0.00480 0.00592 -3.13698 D25 3.10245 -0.00008 0.00022 -0.00184 -0.00162 3.10083 D26 -0.04174 0.00005 0.00180 0.00325 0.00504 -0.03670 D27 -1.27877 -0.00007 -0.00456 -0.00377 -0.00833 -1.28709 D28 0.84883 -0.00010 -0.00444 -0.00364 -0.00811 0.84072 D29 2.83452 -0.00004 -0.00404 -0.00379 -0.00785 2.82668 D30 1.90285 -0.00002 -0.00519 -0.00220 -0.00738 1.89546 D31 -2.25274 -0.00005 -0.00507 -0.00208 -0.00717 -2.25991 D32 -0.26705 0.00000 -0.00467 -0.00223 -0.00690 -0.27395 D33 -0.01562 0.00007 0.00142 0.00081 0.00224 -0.01338 D34 3.13364 0.00003 0.00136 -0.00214 -0.00078 3.13286 D35 3.12857 -0.00006 -0.00015 -0.00426 -0.00441 3.12415 D36 -0.00536 -0.00010 -0.00021 -0.00721 -0.00743 -0.01279 D37 0.43576 -0.00004 -0.00983 -0.00779 -0.01763 0.41813 D38 2.41958 -0.00010 -0.01084 -0.00799 -0.01885 2.40074 D39 2.61502 -0.00002 -0.01124 -0.00779 -0.01905 2.59597 D40 -1.68434 -0.00007 -0.01225 -0.00799 -0.02027 -1.70461 D41 -1.70188 0.00002 -0.01085 -0.00790 -0.01873 -1.72060 D42 0.28195 -0.00003 -0.01186 -0.00810 -0.01995 0.26200 D43 -1.10554 0.00009 0.00302 -0.00065 0.00242 -1.10313 D44 1.05272 -0.00002 0.00331 -0.00100 0.00232 1.05504 D45 3.07492 0.00004 0.00305 -0.00097 0.00211 3.07703 D46 0.45414 -0.00004 0.00405 0.00576 0.00978 0.46392 D47 -1.44320 -0.00012 0.00392 0.00458 0.00852 -1.43469 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.048846 0.001800 NO RMS Displacement 0.009266 0.001200 NO Predicted change in Energy=-8.774864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105756 -0.959502 -0.317646 2 6 0 -1.823213 -1.499162 -0.423240 3 6 0 -0.696969 -0.717730 -0.112185 4 6 0 -0.875982 0.621362 0.286007 5 6 0 -2.166761 1.156864 0.386323 6 6 0 -3.279949 0.366820 0.093186 7 1 0 0.692353 -2.237133 -0.773215 8 1 0 -3.973719 -1.573205 -0.555252 9 1 0 -1.696855 -2.532788 -0.739827 10 6 0 0.660948 -1.312262 -0.167963 11 6 0 0.331487 1.476052 0.548215 12 1 0 -2.303472 2.194083 0.690293 13 1 0 -4.281655 0.783540 0.179994 14 1 0 0.837872 1.217088 1.497953 15 16 0 1.934188 -0.169571 -0.850594 16 8 0 1.248525 1.331651 -0.543250 17 8 0 3.080537 -0.376285 0.038097 18 1 0 0.110405 2.562405 0.541776 19 1 0 0.979171 -1.628741 0.850454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395457 0.000000 3 C 2.429593 1.405637 0.000000 4 C 2.799182 2.428353 1.408463 0.000000 5 C 2.419977 2.797836 2.433701 1.401049 0.000000 6 C 1.399377 2.422945 2.808952 2.425083 1.396168 7 H 4.033053 2.644836 2.162352 3.428209 4.586750 8 H 1.089242 2.155826 3.415441 3.888421 3.406601 9 H 2.153711 1.088383 2.165212 3.416845 3.886201 10 C 3.786146 2.504227 1.483414 2.511402 3.794701 11 C 4.300730 3.799783 2.511280 1.502408 2.523754 12 H 3.406567 3.887243 3.421034 2.162088 1.089454 13 H 2.160690 3.408600 3.897326 3.411181 2.157480 14 H 4.856557 4.260325 2.948186 2.181971 3.204242 15 S 5.129236 4.008554 2.787241 3.132809 4.484103 16 O 4.925449 4.178933 2.858449 2.388662 3.543845 17 O 6.223899 5.051777 3.795882 4.087884 5.477768 18 H 4.846248 4.600702 3.440756 2.192264 2.680522 19 H 4.301043 3.080981 2.136834 2.970379 4.227517 6 7 8 9 10 6 C 0.000000 7 H 4.828085 0.000000 8 H 2.159974 4.718107 0.000000 9 H 3.407026 2.407663 2.477696 0.000000 10 C 4.291641 1.105759 4.658135 2.715870 0.000000 11 C 3.805249 3.957795 5.389843 4.673759 2.897611 12 H 2.156138 5.545493 4.305063 4.975594 4.671064 13 H 1.088396 5.896934 2.487902 4.304102 5.379850 14 H 4.433145 4.136547 5.928979 5.049165 3.033840 15 S 5.325942 2.413080 6.079538 4.333768 1.841974 16 O 4.673653 3.619176 5.975799 4.862901 2.734294 17 O 6.403985 3.134391 7.179639 5.298976 2.602484 18 H 4.064028 5.010332 5.914964 5.556050 3.977420 19 H 4.764013 1.757472 5.148807 3.241513 1.112923 11 12 13 14 15 11 C 0.000000 12 H 2.734733 0.000000 13 H 4.679342 2.482588 0.000000 14 H 1.107019 3.387458 5.304200 0.000000 15 S 2.689496 5.091066 6.372381 2.939457 0.000000 16 O 1.432866 3.857733 5.604142 2.085251 1.678768 17 O 3.353900 6.001641 7.454341 3.114412 1.465134 18 H 1.108640 2.446327 4.752414 1.803708 3.567712 19 H 3.185997 5.041366 5.826226 2.921979 2.436144 16 17 18 19 16 O 0.000000 17 O 2.571240 0.000000 18 H 1.996836 4.208477 0.000000 19 H 3.283121 2.577656 4.291356 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 -2.997641 -0.931164 -0.163573 2 6 0 -1.724820 -1.489828 -0.040603 3 6 0 -0.605195 -0.665425 0.165836 4 6 0 -0.779223 0.730973 0.225456 5 6 0 -2.059971 1.284417 0.097703 6 6 0 -3.168116 0.455752 -0.088347 7 1 0 0.790279 -2.307542 -0.012683 8 1 0 -3.860948 -1.577167 -0.317942 9 1 0 -1.601594 -2.569768 -0.096484 10 6 0 0.737719 -1.266289 0.355737 11 6 0 0.426825 1.614539 0.373748 12 1 0 -2.192498 2.364964 0.139714 13 1 0 -4.162669 0.888465 -0.179073 14 1 0 0.855206 1.581937 1.394002 15 16 0 2.086176 -0.324898 -0.473911 16 8 0 1.417813 1.211466 -0.579446 17 8 0 3.158394 -0.325675 0.524572 18 1 0 0.234278 2.670639 0.096875 19 1 0 0.972003 -1.337322 1.441400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250824 0.6887235 0.5674494 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 341.1046910914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 0.000184 0.000322 Ang= -0.04 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) = -0.789668280502E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 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 0.000020462 -0.000073157 -0.000085598 2 6 0.000204654 -0.000040584 0.000097754 3 6 -0.000181854 -0.000060397 -0.000101711 4 6 -0.000085947 0.000257567 0.000003021 5 6 0.000084289 -0.000156461 -0.000164188 6 6 0.000019420 0.000175522 0.000207927 7 1 -0.000030131 -0.000033568 -0.000008236 8 1 -0.000030761 0.000003019 0.000019610 9 1 0.000020153 0.000008797 -0.000007899 10 6 0.000165939 0.000137316 -0.000009520 11 6 -0.000012274 -0.000099753 0.000019449 12 1 0.000037574 -0.000019541 0.000074856 13 1 -0.000037255 0.000015211 -0.000058796 14 1 -0.000045808 -0.000007376 0.000034370 15 16 0.000160323 -0.000214974 0.000073151 16 8 -0.000088019 0.000064533 -0.000000031 17 8 -0.000102486 0.000025902 -0.000095008 18 1 -0.000034297 0.000037012 0.000004799 19 1 -0.000063983 -0.000019069 -0.000003951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257567 RMS 0.000094880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184336 RMS 0.000048560 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 20 22 23 24 25 26 27 DE= -6.69D-06 DEPred=-8.77D-06 R= 7.62D-01 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 4.1190D-01 1.9963D-01 Trust test= 7.62D-01 RLast= 6.65D-02 DXMaxT set to 2.45D-01 ITU= 1 1 1 -1 1 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1 0 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00121 0.00642 0.00992 0.01177 0.01329 Eigenvalues --- 0.01563 0.01808 0.02044 0.02624 0.02790 Eigenvalues --- 0.02916 0.03863 0.05849 0.06494 0.06590 Eigenvalues --- 0.07409 0.10065 0.10249 0.10725 0.11589 Eigenvalues --- 0.12633 0.14226 0.14860 0.15468 0.15854 Eigenvalues --- 0.16015 0.18161 0.19403 0.21194 0.21961 Eigenvalues --- 0.22317 0.23345 0.24239 0.25857 0.27460 Eigenvalues --- 0.31882 0.31940 0.32350 0.32519 0.32724 Eigenvalues --- 0.33567 0.34411 0.34728 0.34993 0.36008 Eigenvalues --- 0.36792 0.43277 0.51747 0.54885 0.66398 Eigenvalues --- 0.96075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.21796187D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78280 0.31513 -0.03450 -0.00619 -0.05724 Iteration 1 RMS(Cart)= 0.00100580 RMS(Int)= 0.00001044 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63703 0.00008 0.00008 0.00019 0.00026 2.63729 R2 2.64444 0.00014 0.00010 0.00007 0.00017 2.64461 R3 2.05837 0.00002 -0.00002 0.00004 0.00002 2.05839 R4 2.65627 -0.00016 -0.00007 -0.00021 -0.00028 2.65599 R5 2.05675 0.00000 0.00004 -0.00004 -0.00001 2.05674 R6 2.66161 0.00004 -0.00026 0.00015 -0.00012 2.66149 R7 2.80325 0.00002 -0.00017 0.00025 0.00007 2.80332 R8 2.64760 -0.00018 -0.00008 -0.00025 -0.00033 2.64727 R9 2.83914 -0.00012 -0.00017 -0.00016 -0.00033 2.83881 R10 2.63837 -0.00008 -0.00016 -0.00009 -0.00024 2.63813 R11 2.05877 0.00000 -0.00004 0.00004 0.00000 2.05877 R12 2.05677 0.00004 0.00005 0.00000 0.00005 2.05682 R13 2.08958 0.00003 -0.00012 0.00024 0.00012 2.08970 R14 3.48083 -0.00009 0.00025 -0.00074 -0.00050 3.48033 R15 2.10312 -0.00002 0.00009 -0.00015 -0.00006 2.10306 R16 2.09196 0.00001 -0.00001 0.00005 0.00004 2.09201 R17 2.70772 0.00004 -0.00016 0.00019 0.00004 2.70776 R18 2.09503 0.00004 -0.00020 0.00030 0.00011 2.09513 R19 3.17241 0.00014 0.00010 0.00070 0.00080 3.17322 R20 2.76870 -0.00014 0.00007 -0.00015 -0.00008 2.76862 A1 2.09805 0.00000 -0.00004 0.00013 0.00009 2.09813 A2 2.09206 0.00003 -0.00009 0.00022 0.00013 2.09219 A3 2.09308 -0.00002 0.00014 -0.00035 -0.00021 2.09287 A4 2.09979 -0.00005 0.00002 -0.00018 -0.00017 2.09962 A5 2.08976 0.00005 0.00002 0.00014 0.00016 2.08992 A6 2.09359 0.00000 -0.00004 0.00005 0.00001 2.09361 A7 2.08205 0.00005 -0.00006 0.00014 0.00008 2.08214 A8 2.09708 -0.00006 -0.00007 -0.00026 -0.00030 2.09677 A9 2.10368 0.00002 0.00010 0.00011 0.00018 2.10386 A10 2.09523 0.00002 0.00015 -0.00010 0.00005 2.09528 A11 2.08066 -0.00003 0.00007 -0.00001 0.00004 2.08069 A12 2.10657 0.00001 -0.00019 0.00013 -0.00004 2.10653 A13 2.09815 0.00005 -0.00001 0.00020 0.00018 2.09833 A14 2.09379 -0.00007 0.00006 -0.00039 -0.00032 2.09346 A15 2.09124 0.00002 -0.00005 0.00020 0.00015 2.09139 A16 2.09291 -0.00005 -0.00003 -0.00018 -0.00022 2.09269 A17 2.09540 0.00001 0.00012 -0.00021 -0.00010 2.09530 A18 2.09487 0.00005 -0.00007 0.00039 0.00031 2.09518 A19 1.96254 -0.00004 -0.00005 -0.00033 -0.00036 1.96218 A20 1.98020 0.00005 0.00000 0.00047 0.00043 1.98062 A21 1.91910 -0.00005 0.00011 -0.00053 -0.00041 1.91870 A22 1.87171 0.00000 0.00004 -0.00015 -0.00009 1.87162 A23 1.82855 0.00000 0.00005 -0.00001 0.00003 1.82859 A24 1.89430 0.00004 -0.00016 0.00055 0.00040 1.89470 A25 1.96523 -0.00003 0.00010 -0.00041 -0.00031 1.96492 A26 1.90085 0.00000 0.00002 0.00005 0.00006 1.90091 A27 1.97813 -0.00003 -0.00009 -0.00007 -0.00015 1.97797 A28 1.91472 0.00003 -0.00008 0.00046 0.00038 1.91509 A29 1.90226 0.00001 0.00001 0.00002 0.00003 1.90230 A30 1.79462 0.00003 0.00003 0.00001 0.00005 1.79466 A31 1.77683 -0.00008 0.00007 -0.00031 -0.00029 1.77655 A32 1.80135 0.00003 -0.00022 0.00035 0.00014 1.80150 A33 1.91207 0.00001 0.00000 -0.00009 -0.00009 1.91198 A34 2.08400 0.00004 -0.00022 0.00039 0.00015 2.08415 D1 0.00515 -0.00002 0.00006 -0.00050 -0.00044 0.00471 D2 3.13750 0.00000 -0.00058 0.00025 -0.00033 3.13718 D3 -3.13575 0.00000 0.00035 -0.00020 0.00015 -3.13560 D4 -0.00340 0.00001 -0.00028 0.00055 0.00027 -0.00313 D5 0.01056 0.00002 -0.00021 0.00052 0.00031 0.01087 D6 -3.13568 -0.00001 -0.00129 0.00016 -0.00113 -3.13681 D7 -3.13173 0.00000 -0.00050 0.00022 -0.00028 -3.13201 D8 0.00521 -0.00003 -0.00158 -0.00014 -0.00172 0.00350 D9 -0.01784 0.00002 0.00025 0.00028 0.00053 -0.01730 D10 3.09453 0.00000 -0.00079 -0.00022 -0.00101 3.09352 D11 3.13302 0.00000 0.00089 -0.00047 0.00042 3.13343 D12 -0.03780 -0.00002 -0.00015 -0.00097 -0.00112 -0.03893 D13 0.01498 -0.00002 -0.00041 -0.00009 -0.00050 0.01448 D14 -3.08592 -0.00004 -0.00112 -0.00072 -0.00185 -3.08777 D15 -3.09727 0.00001 0.00063 0.00042 0.00105 -3.09622 D16 0.08501 -0.00002 -0.00008 -0.00021 -0.00029 0.08472 D17 0.33351 -0.00001 0.00126 0.00097 0.00223 0.33574 D18 2.46152 0.00000 0.00128 0.00087 0.00216 2.46368 D19 -1.69671 0.00004 0.00115 0.00153 0.00267 -1.69404 D20 -2.83768 -0.00003 0.00020 0.00046 0.00067 -2.83701 D21 -0.70966 -0.00002 0.00022 0.00036 0.00059 -0.70907 D22 1.41529 0.00002 0.00009 0.00102 0.00111 1.41640 D23 0.00055 0.00002 0.00026 0.00012 0.00038 0.00093 D24 -3.13698 -0.00003 -0.00162 -0.00035 -0.00197 -3.13895 D25 3.10083 0.00004 0.00100 0.00076 0.00175 3.10258 D26 -0.03670 -0.00001 -0.00089 0.00029 -0.00060 -0.03730 D27 -1.28709 -0.00002 0.00028 -0.00085 -0.00057 -1.28766 D28 0.84072 0.00000 0.00025 -0.00050 -0.00025 0.84047 D29 2.82668 0.00001 0.00026 -0.00050 -0.00024 2.82643 D30 1.89546 -0.00005 -0.00045 -0.00148 -0.00193 1.89354 D31 -2.25991 -0.00003 -0.00047 -0.00113 -0.00161 -2.26151 D32 -0.27395 -0.00001 -0.00047 -0.00113 -0.00160 -0.27555 D33 -0.01338 -0.00002 0.00005 -0.00033 -0.00028 -0.01367 D34 3.13286 0.00001 0.00113 0.00003 0.00115 3.13401 D35 3.12415 0.00003 0.00193 0.00014 0.00207 3.12622 D36 -0.01279 0.00006 0.00301 0.00049 0.00350 -0.00929 D37 0.41813 0.00001 -0.00033 -0.00033 -0.00067 0.41746 D38 2.40074 0.00000 -0.00038 -0.00043 -0.00082 2.39992 D39 2.59597 -0.00001 -0.00036 -0.00055 -0.00091 2.59506 D40 -1.70461 -0.00001 -0.00041 -0.00064 -0.00106 -1.70567 D41 -1.72060 0.00001 -0.00036 -0.00037 -0.00073 -1.72133 D42 0.26200 0.00001 -0.00041 -0.00047 -0.00087 0.26113 D43 -1.10313 -0.00003 -0.00028 0.00034 0.00006 -1.10306 D44 1.05504 -0.00004 -0.00020 0.00016 -0.00003 1.05501 D45 3.07703 0.00000 -0.00021 0.00039 0.00019 3.07722 D46 0.46392 -0.00001 0.00032 0.00001 0.00032 0.46425 D47 -1.43469 -0.00001 0.00052 -0.00021 0.00032 -1.43437 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003996 0.001800 NO RMS Displacement 0.001006 0.001200 YES Predicted change in Energy=-8.832724D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105608 -0.959629 -0.316971 2 6 0 -1.822914 -1.499153 -0.423259 3 6 0 -0.696845 -0.717211 -0.113527 4 6 0 -0.875964 0.621815 0.284611 5 6 0 -2.166634 1.156990 0.385620 6 6 0 -3.279897 0.366816 0.093739 7 1 0 0.692190 -2.236538 -0.774776 8 1 0 -3.973732 -1.573586 -0.553371 9 1 0 -1.696422 -2.532890 -0.739423 10 6 0 0.661001 -1.312041 -0.168825 11 6 0 0.331252 1.476284 0.547713 12 1 0 -2.303114 2.193717 0.691372 13 1 0 -4.281673 0.783544 0.180015 14 1 0 0.836379 1.217347 1.498155 15 16 0 1.935289 -0.169960 -0.849808 16 8 0 1.249276 1.331671 -0.542920 17 8 0 3.080521 -0.376850 0.040211 18 1 0 0.110140 2.562686 0.540913 19 1 0 0.977907 -1.629524 0.849655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395596 0.000000 3 C 2.429463 1.405488 0.000000 4 C 2.798960 2.428229 1.408399 0.000000 5 C 2.419789 2.797771 2.433527 1.400872 0.000000 6 C 1.399469 2.423205 2.808955 2.424943 1.396038 7 H 4.032785 2.644437 2.162180 3.428059 4.586439 8 H 1.089251 2.156036 3.415381 3.888209 3.406369 9 H 2.153931 1.088380 2.165084 3.416718 3.886133 10 C 3.785959 2.503913 1.483451 2.511507 3.794607 11 C 4.300390 3.799532 2.511104 1.502235 2.523422 12 H 3.406515 3.887195 3.420741 2.161733 1.089457 13 H 2.160735 3.408833 3.897361 3.411150 2.157573 14 H 4.855221 4.259465 2.948018 2.181620 3.203040 15 S 5.130120 4.009088 2.787422 3.133202 4.484735 16 O 4.926065 4.179262 2.858266 2.388587 3.544170 17 O 6.223777 5.051539 3.795785 4.087889 5.477646 18 H 4.845998 4.600528 3.440529 2.192047 2.680260 19 H 4.299404 3.079270 2.136546 2.970630 4.227071 6 7 8 9 10 6 C 0.000000 7 H 4.827965 0.000000 8 H 2.159934 4.717983 0.000000 9 H 3.407321 2.407186 2.478108 0.000000 10 C 4.291640 1.105823 4.658008 2.715419 0.000000 11 C 3.804919 3.957815 5.389525 4.673506 2.897743 12 H 2.156117 5.545142 4.304988 4.975547 4.670788 13 H 1.088421 5.896765 2.487719 4.304372 5.379888 14 H 4.431650 4.137188 5.927499 5.048378 3.034367 15 S 5.326966 2.412813 6.080672 4.334160 1.841710 16 O 4.674364 3.618869 5.976658 4.863186 2.734086 17 O 6.403969 3.134767 7.179625 5.298634 2.602375 18 H 4.063761 5.010226 5.914745 5.555881 3.977522 19 H 4.762948 1.757520 5.146878 3.239333 1.112891 11 12 13 14 15 11 C 0.000000 12 H 2.734087 0.000000 13 H 4.679120 2.482895 0.000000 14 H 1.107042 3.385353 5.302842 0.000000 15 S 2.690003 5.091784 6.373407 2.940264 0.000000 16 O 1.432885 3.858248 5.604861 2.085555 1.679193 17 O 3.354123 6.001280 7.454392 3.115002 1.465092 18 H 1.108696 2.445929 4.752221 1.803794 3.568281 19 H 3.186750 5.040568 5.825332 2.923227 2.436202 16 17 18 19 16 O 0.000000 17 O 2.571487 0.000000 18 H 1.996928 4.208888 0.000000 19 H 3.283531 2.577863 4.292198 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 -2.997787 -0.931275 -0.162701 2 6 0 -1.724711 -1.489917 -0.040696 3 6 0 -0.605166 -0.665293 0.164274 4 6 0 -0.779367 0.731012 0.224071 5 6 0 -2.060116 1.284244 0.097346 6 6 0 -3.168412 0.455711 -0.087411 7 1 0 0.790106 -2.307281 -0.014938 8 1 0 -3.861337 -1.577268 -0.315814 9 1 0 -1.601334 -2.569851 -0.096301 10 6 0 0.737698 -1.266284 0.354417 11 6 0 0.426330 1.614621 0.373202 12 1 0 -2.192611 2.364717 0.141387 13 1 0 -4.163033 0.888266 -0.178449 14 1 0 0.853564 1.582101 1.393964 15 16 0 2.086884 -0.324916 -0.473483 16 8 0 1.418113 1.211718 -0.579267 17 8 0 3.158037 -0.325623 0.526079 18 1 0 0.233680 2.670713 0.096142 19 1 0 0.970807 -1.338407 1.440228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252967 0.6886556 0.5673749 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 341.1041851792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000034 -0.000021 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) = -0.789676233426E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9977 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 0.000060008 -0.000072085 -0.000043268 2 6 -0.000020545 -0.000013616 0.000040061 3 6 -0.000088571 -0.000098996 -0.000029233 4 6 -0.000027915 0.000167679 0.000026879 5 6 0.000018358 -0.000037157 0.000047246 6 6 -0.000044847 0.000035345 -0.000010896 7 1 -0.000015979 -0.000032334 0.000003556 8 1 -0.000006833 -0.000002234 0.000004388 9 1 -0.000005383 0.000010459 -0.000007478 10 6 0.000126567 0.000076733 -0.000061678 11 6 0.000091288 -0.000044110 -0.000035456 12 1 0.000009495 0.000023676 -0.000006569 13 1 -0.000017088 0.000000097 0.000002098 14 1 -0.000011909 0.000001160 0.000005228 15 16 0.000062663 -0.000027120 0.000122464 16 8 -0.000022985 -0.000016770 0.000014803 17 8 -0.000074459 0.000025590 -0.000082749 18 1 -0.000002347 0.000023538 -0.000000884 19 1 -0.000029517 -0.000019856 0.000011488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167679 RMS 0.000050264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112086 RMS 0.000024556 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 20 22 23 24 25 26 27 28 DE= -7.95D-07 DEPred=-8.83D-07 R= 9.00D-01 Trust test= 9.00D-01 RLast= 8.57D-03 DXMaxT set to 2.45D-01 ITU= 0 1 1 1 -1 1 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 1 ITU= 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00121 0.00704 0.00997 0.01171 0.01311 Eigenvalues --- 0.01560 0.01797 0.02135 0.02604 0.02790 Eigenvalues --- 0.03017 0.03888 0.05840 0.06538 0.06567 Eigenvalues --- 0.07398 0.09497 0.10211 0.10709 0.11500 Eigenvalues --- 0.12597 0.14519 0.14769 0.15490 0.15772 Eigenvalues --- 0.16017 0.17938 0.19501 0.21182 0.21863 Eigenvalues --- 0.22191 0.23346 0.23961 0.25875 0.28956 Eigenvalues --- 0.31885 0.32047 0.32458 0.32691 0.32932 Eigenvalues --- 0.33816 0.34605 0.34798 0.35066 0.36016 Eigenvalues --- 0.37321 0.43853 0.50480 0.54955 0.68661 Eigenvalues --- 0.95383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.01650969D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06484 -0.03202 -0.03690 0.00058 0.00350 Iteration 1 RMS(Cart)= 0.00068940 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63729 -0.00004 -0.00001 -0.00008 -0.00009 2.63721 R2 2.64461 0.00007 0.00003 0.00010 0.00013 2.64474 R3 2.05839 0.00001 0.00000 0.00003 0.00003 2.05842 R4 2.65599 -0.00001 0.00004 -0.00014 -0.00010 2.65588 R5 2.05674 -0.00001 0.00000 -0.00002 -0.00002 2.05672 R6 2.66149 0.00011 -0.00002 0.00018 0.00016 2.66165 R7 2.80332 0.00006 0.00004 0.00013 0.00017 2.80349 R8 2.64727 0.00000 0.00002 -0.00004 -0.00002 2.64725 R9 2.83881 0.00003 -0.00001 0.00007 0.00006 2.83887 R10 2.63813 0.00006 -0.00004 0.00010 0.00007 2.63820 R11 2.05877 0.00002 0.00000 0.00005 0.00005 2.05882 R12 2.05682 0.00002 0.00000 0.00002 0.00001 2.05683 R13 2.08970 0.00002 0.00002 0.00011 0.00013 2.08983 R14 3.48033 -0.00003 -0.00007 -0.00021 -0.00028 3.48005 R15 2.10306 0.00001 0.00000 0.00001 0.00001 2.10307 R16 2.09201 0.00000 0.00001 -0.00001 0.00000 2.09201 R17 2.70776 -0.00003 0.00001 -0.00025 -0.00023 2.70753 R18 2.09513 0.00002 0.00003 0.00008 0.00011 2.09524 R19 3.17322 -0.00001 0.00004 -0.00017 -0.00013 3.17308 R20 2.76862 -0.00011 0.00001 -0.00012 -0.00011 2.76851 A1 2.09813 0.00001 0.00000 0.00001 0.00001 2.09814 A2 2.09219 0.00000 0.00003 0.00008 0.00011 2.09229 A3 2.09287 -0.00001 -0.00002 -0.00009 -0.00011 2.09275 A4 2.09962 0.00000 0.00000 -0.00001 -0.00001 2.09961 A5 2.08992 0.00000 0.00002 -0.00001 0.00001 2.08993 A6 2.09361 0.00001 -0.00001 0.00002 0.00001 2.09361 A7 2.08214 0.00003 -0.00001 0.00012 0.00011 2.08225 A8 2.09677 0.00000 -0.00009 -0.00009 -0.00018 2.09659 A9 2.10386 -0.00003 0.00010 -0.00004 0.00006 2.10392 A10 2.09528 -0.00004 0.00000 -0.00013 -0.00013 2.09515 A11 2.08069 -0.00003 0.00008 -0.00009 -0.00001 2.08068 A12 2.10653 0.00007 -0.00007 0.00022 0.00015 2.10668 A13 2.09833 0.00000 0.00002 0.00004 0.00006 2.09838 A14 2.09346 -0.00001 -0.00003 -0.00010 -0.00013 2.09334 A15 2.09139 0.00001 0.00002 0.00006 0.00007 2.09146 A16 2.09269 0.00000 0.00000 -0.00003 -0.00003 2.09266 A17 2.09530 0.00000 -0.00002 -0.00005 -0.00006 2.09524 A18 2.09518 0.00001 0.00002 0.00008 0.00010 2.09527 A19 1.96218 -0.00002 -0.00006 -0.00022 -0.00027 1.96191 A20 1.98062 0.00002 0.00013 0.00024 0.00038 1.98100 A21 1.91870 -0.00003 -0.00006 -0.00034 -0.00040 1.91829 A22 1.87162 0.00002 -0.00007 0.00018 0.00011 1.87173 A23 1.82859 -0.00001 0.00003 -0.00014 -0.00012 1.82847 A24 1.89470 0.00002 0.00002 0.00027 0.00029 1.89499 A25 1.96492 0.00000 -0.00004 -0.00006 -0.00010 1.96482 A26 1.90091 0.00002 0.00005 0.00004 0.00009 1.90100 A27 1.97797 -0.00001 -0.00001 -0.00004 -0.00005 1.97793 A28 1.91509 0.00000 0.00000 0.00013 0.00013 1.91522 A29 1.90230 0.00000 0.00001 -0.00002 -0.00001 1.90229 A30 1.79466 0.00000 -0.00001 -0.00004 -0.00005 1.79462 A31 1.77655 0.00001 0.00004 -0.00006 -0.00002 1.77653 A32 1.80150 0.00003 0.00003 0.00029 0.00032 1.80181 A33 1.91198 -0.00001 -0.00005 0.00007 0.00002 1.91200 A34 2.08415 0.00001 0.00000 -0.00002 -0.00003 2.08412 D1 0.00471 -0.00001 0.00012 -0.00025 -0.00013 0.00457 D2 3.13718 0.00000 0.00025 -0.00020 0.00005 3.13723 D3 -3.13560 0.00000 0.00021 -0.00013 0.00008 -3.13551 D4 -0.00313 0.00001 0.00034 -0.00007 0.00027 -0.00286 D5 0.01087 0.00000 -0.00016 0.00005 -0.00011 0.01076 D6 -3.13681 0.00000 -0.00034 0.00028 -0.00006 -3.13687 D7 -3.13201 0.00000 -0.00025 -0.00007 -0.00032 -3.13233 D8 0.00350 0.00000 -0.00043 0.00015 -0.00028 0.00322 D9 -0.01730 0.00001 -0.00002 0.00020 0.00018 -0.01712 D10 3.09352 0.00001 -0.00004 -0.00008 -0.00012 3.09340 D11 3.13343 0.00000 -0.00015 0.00015 -0.00001 3.13343 D12 -0.03893 0.00000 -0.00018 -0.00013 -0.00030 -0.03923 D13 0.01448 0.00000 -0.00003 0.00004 0.00001 0.01449 D14 -3.08777 0.00000 -0.00006 -0.00014 -0.00019 -3.08796 D15 -3.09622 0.00000 -0.00001 0.00032 0.00031 -3.09591 D16 0.08472 0.00000 -0.00003 0.00014 0.00011 0.08483 D17 0.33574 -0.00001 0.00056 0.00044 0.00100 0.33674 D18 2.46368 0.00001 0.00053 0.00070 0.00122 2.46490 D19 -1.69404 0.00002 0.00060 0.00096 0.00157 -1.69248 D20 -2.83701 -0.00001 0.00054 0.00016 0.00070 -2.83631 D21 -0.70907 0.00001 0.00050 0.00042 0.00092 -0.70815 D22 1.41640 0.00003 0.00058 0.00068 0.00126 1.41766 D23 0.00093 -0.00001 -0.00001 -0.00024 -0.00025 0.00068 D24 -3.13895 0.00001 0.00009 -0.00002 0.00007 -3.13888 D25 3.10258 -0.00001 0.00002 -0.00007 -0.00004 3.10254 D26 -0.03730 0.00000 0.00012 0.00015 0.00028 -0.03702 D27 -1.28766 -0.00002 -0.00027 -0.00040 -0.00067 -1.28833 D28 0.84047 -0.00001 -0.00026 -0.00025 -0.00051 0.83996 D29 2.82643 0.00000 -0.00025 -0.00030 -0.00054 2.82589 D30 1.89354 -0.00001 -0.00030 -0.00057 -0.00087 1.89267 D31 -2.26151 -0.00001 -0.00029 -0.00042 -0.00071 -2.26223 D32 -0.27555 0.00000 -0.00028 -0.00046 -0.00074 -0.27629 D33 -0.01367 0.00001 0.00010 0.00019 0.00030 -0.01337 D34 3.13401 0.00001 0.00029 -0.00003 0.00026 3.13427 D35 3.12622 -0.00001 0.00000 -0.00003 -0.00003 3.12619 D36 -0.00929 -0.00001 0.00018 -0.00025 -0.00007 -0.00935 D37 0.41746 0.00000 -0.00065 -0.00079 -0.00144 0.41602 D38 2.39992 0.00000 -0.00067 -0.00065 -0.00132 2.39860 D39 2.59506 0.00000 -0.00068 -0.00077 -0.00145 2.59361 D40 -1.70567 0.00000 -0.00071 -0.00062 -0.00133 -1.70700 D41 -1.72133 0.00001 -0.00067 -0.00071 -0.00139 -1.72272 D42 0.26113 0.00001 -0.00070 -0.00057 -0.00127 0.25986 D43 -1.10306 -0.00002 -0.00001 -0.00050 -0.00051 -1.10358 D44 1.05501 -0.00002 -0.00004 -0.00046 -0.00050 1.05450 D45 3.07722 -0.00002 -0.00002 -0.00045 -0.00048 3.07674 D46 0.46425 0.00001 0.00043 0.00087 0.00130 0.46555 D47 -1.43437 -0.00002 0.00039 0.00056 0.00095 -1.43342 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003852 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-1.271908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105555 -0.959774 -0.316699 2 6 0 -1.822869 -1.499147 -0.423238 3 6 0 -0.696863 -0.717054 -0.113907 4 6 0 -0.875914 0.622037 0.284344 5 6 0 -2.166637 1.156969 0.385816 6 6 0 -3.279920 0.366719 0.094049 7 1 0 0.691905 -2.236143 -0.776084 8 1 0 -3.973756 -1.573808 -0.552702 9 1 0 -1.696327 -2.532846 -0.739457 10 6 0 0.661010 -1.312037 -0.169397 11 6 0 0.331391 1.476501 0.547239 12 1 0 -2.303061 2.193728 0.691576 13 1 0 -4.281756 0.783297 0.180444 14 1 0 0.836243 1.217894 1.497919 15 16 0 1.935992 -0.170080 -0.848883 16 8 0 1.249497 1.331481 -0.543110 17 8 0 3.080357 -0.376557 0.042250 18 1 0 0.110332 2.562968 0.539975 19 1 0 0.977083 -1.630659 0.848991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429369 1.405433 0.000000 4 C 2.799049 2.428336 1.408484 0.000000 5 C 2.419854 2.797802 2.433500 1.400863 0.000000 6 C 1.399536 2.423229 2.808913 2.425004 1.396074 7 H 4.032475 2.644192 2.162125 3.428083 4.586337 8 H 1.089269 2.156073 3.415347 3.888316 3.406411 9 H 2.153882 1.088367 2.165027 3.416802 3.886151 10 C 3.785869 2.503817 1.483544 2.511704 3.794712 11 C 4.300514 3.799623 2.511196 1.502268 2.523550 12 H 3.406639 3.887250 3.420720 2.161666 1.089481 13 H 2.160762 3.408827 3.897326 3.411240 2.157669 14 H 4.855188 4.259580 2.948291 2.181580 3.202776 15 S 5.130695 4.009567 2.787704 3.133443 4.485210 16 O 4.926214 4.179265 2.858151 2.388590 3.544479 17 O 6.223705 5.051585 3.795750 4.087527 5.477289 18 H 4.846187 4.600632 3.440592 2.192086 2.680520 19 H 4.298471 3.078245 2.136338 2.971037 4.227100 6 7 8 9 10 6 C 0.000000 7 H 4.827775 0.000000 8 H 2.159939 4.717730 0.000000 9 H 3.407342 2.406870 2.478168 0.000000 10 C 4.291684 1.105891 4.657950 2.715213 0.000000 11 C 3.805071 3.957888 5.389670 4.673552 2.897957 12 H 2.156213 5.545052 4.305087 4.975589 4.670907 13 H 1.088428 5.896546 2.487631 4.304354 5.379939 14 H 4.431495 4.137909 5.927456 5.048545 3.034995 15 S 5.327571 2.412814 6.081389 4.334556 1.841561 16 O 4.674650 3.618443 5.976886 4.863071 2.733892 17 O 6.403770 3.135671 7.179686 5.298807 2.602529 18 H 4.064009 5.010160 5.914950 5.555924 3.977702 19 H 4.762513 1.757500 5.145754 3.237936 1.112895 11 12 13 14 15 11 C 0.000000 12 H 2.734151 0.000000 13 H 4.679337 2.483105 0.000000 14 H 1.107044 3.384918 5.302691 0.000000 15 S 2.689819 5.092167 6.374075 2.939965 0.000000 16 O 1.432763 3.858573 5.605247 2.085540 1.679124 17 O 3.353454 6.000765 7.454198 3.114048 1.465033 18 H 1.108752 2.446178 4.752571 1.803837 3.568124 19 H 3.187854 5.040839 5.824906 2.924926 2.436303 16 17 18 19 16 O 0.000000 17 O 2.571398 0.000000 18 H 1.996830 4.208276 0.000000 19 H 3.284269 2.578248 4.293396 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 -2.997978 -0.931155 -0.162322 2 6 0 -1.724917 -1.489824 -0.040818 3 6 0 -0.605305 -0.665259 0.163640 4 6 0 -0.779320 0.731144 0.223677 5 6 0 -2.060133 1.284368 0.097675 6 6 0 -3.168554 0.455896 -0.086872 7 1 0 0.789613 -2.307332 -0.016877 8 1 0 -3.861709 -1.577044 -0.314974 9 1 0 -1.601582 -2.569742 -0.096588 10 6 0 0.737572 -1.266571 0.353399 11 6 0 0.426575 1.614587 0.372524 12 1 0 -2.192476 2.364880 0.141830 13 1 0 -4.163224 0.888422 -0.177592 14 1 0 0.853662 1.582324 1.393358 15 16 0 2.087302 -0.325020 -0.473073 16 8 0 1.418244 1.211352 -0.579737 17 8 0 3.157657 -0.325233 0.527259 18 1 0 0.234064 2.670672 0.095120 19 1 0 0.969971 -1.339928 1.439284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254397 0.6886076 0.5673376 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 341.1029168109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000015 0.000024 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) = -0.789677766334E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9977 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 -0.000007595 0.000006408 -0.000004365 2 6 -0.000020863 -0.000025015 0.000013197 3 6 -0.000002978 -0.000018833 0.000002418 4 6 -0.000020541 0.000072186 0.000010450 5 6 0.000008419 -0.000021044 0.000012924 6 6 -0.000007287 -0.000009132 -0.000014324 7 1 -0.000000820 -0.000003926 0.000007990 8 1 0.000005761 0.000000810 -0.000003465 9 1 -0.000005975 -0.000001391 -0.000006157 10 6 0.000053828 0.000031639 -0.000035908 11 6 0.000013075 -0.000011901 0.000004726 12 1 -0.000002220 0.000008330 -0.000003208 13 1 -0.000004152 0.000002397 0.000006529 14 1 -0.000007411 0.000002270 0.000005610 15 16 0.000046340 -0.000030828 0.000043978 16 8 0.000009085 -0.000000516 -0.000017505 17 8 -0.000048122 0.000007836 -0.000039264 18 1 -0.000005126 0.000002906 0.000005544 19 1 -0.000003419 -0.000012196 0.000010830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072186 RMS 0.000020577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062576 RMS 0.000011130 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 20 22 23 24 25 26 27 28 29 DE= -1.53D-07 DEPred=-1.27D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.22D-03 DXMaxT set to 2.45D-01 ITU= 0 0 1 1 1 -1 1 0 -1 0 -1 0 0 0 -1 0 -1 0 1 1 ITU= 1 0 1 1 0 1 1 1 0 Eigenvalues --- 0.00119 0.00707 0.00994 0.01213 0.01325 Eigenvalues --- 0.01571 0.01796 0.02128 0.02594 0.02799 Eigenvalues --- 0.02971 0.03855 0.05633 0.06077 0.06590 Eigenvalues --- 0.07354 0.08936 0.10278 0.10713 0.11454 Eigenvalues --- 0.12712 0.14597 0.14742 0.15526 0.15789 Eigenvalues --- 0.16130 0.17383 0.19423 0.21306 0.21526 Eigenvalues --- 0.22143 0.23394 0.23829 0.26416 0.30182 Eigenvalues --- 0.31931 0.32140 0.32670 0.32862 0.33294 Eigenvalues --- 0.33859 0.34650 0.34710 0.35062 0.36176 Eigenvalues --- 0.37720 0.43925 0.49148 0.55013 0.66822 Eigenvalues --- 0.92307 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.25893702D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22422 -0.17426 -0.03541 -0.03091 0.01636 Iteration 1 RMS(Cart)= 0.00016743 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00000 -0.00001 0.00007 0.00006 2.63726 R2 2.64474 0.00000 0.00005 -0.00009 -0.00004 2.64469 R3 2.05842 0.00000 0.00001 -0.00002 0.00000 2.05842 R4 2.65588 0.00003 -0.00001 0.00009 0.00007 2.65596 R5 2.05672 0.00000 -0.00001 0.00001 0.00000 2.05672 R6 2.66165 0.00004 0.00007 0.00006 0.00013 2.66178 R7 2.80349 0.00004 0.00006 0.00008 0.00014 2.80364 R8 2.64725 0.00000 -0.00003 -0.00001 -0.00003 2.64722 R9 2.83887 0.00001 0.00001 0.00001 0.00002 2.83889 R10 2.63820 0.00001 0.00000 0.00000 0.00000 2.63819 R11 2.05882 0.00001 0.00001 0.00002 0.00003 2.05885 R12 2.05683 0.00001 0.00000 0.00001 0.00001 2.05684 R13 2.08983 0.00000 0.00003 0.00000 0.00003 2.08987 R14 3.48005 -0.00002 -0.00010 -0.00011 -0.00021 3.47983 R15 2.10307 0.00001 0.00000 0.00004 0.00004 2.10310 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.70753 0.00003 -0.00004 0.00010 0.00006 2.70759 R18 2.09524 0.00000 0.00003 0.00000 0.00003 2.09527 R19 3.17308 0.00001 0.00006 -0.00005 0.00000 3.17309 R20 2.76851 -0.00006 -0.00004 -0.00006 -0.00010 2.76841 A1 2.09814 0.00000 0.00000 0.00001 0.00002 2.09816 A2 2.09229 -0.00001 0.00003 -0.00004 -0.00001 2.09228 A3 2.09275 0.00000 -0.00004 0.00003 -0.00001 2.09274 A4 2.09961 0.00000 -0.00001 -0.00001 -0.00003 2.09958 A5 2.08993 -0.00001 0.00001 -0.00004 -0.00003 2.08990 A6 2.09361 0.00001 0.00001 0.00005 0.00006 2.09367 A7 2.08225 0.00000 0.00003 -0.00002 0.00000 2.08225 A8 2.09659 0.00001 -0.00005 0.00004 -0.00001 2.09659 A9 2.10392 0.00000 0.00002 -0.00002 0.00000 2.10392 A10 2.09515 -0.00001 -0.00003 -0.00003 -0.00006 2.09509 A11 2.08068 -0.00002 -0.00001 -0.00008 -0.00009 2.08059 A12 2.10668 0.00003 0.00004 0.00012 0.00016 2.10684 A13 2.09838 0.00001 0.00002 0.00005 0.00007 2.09845 A14 2.09334 0.00000 -0.00004 0.00001 -0.00004 2.09330 A15 2.09146 -0.00001 0.00002 -0.00005 -0.00003 2.09143 A16 2.09266 0.00000 -0.00001 0.00001 0.00000 2.09266 A17 2.09524 0.00000 -0.00002 0.00002 0.00001 2.09524 A18 2.09527 0.00000 0.00002 -0.00003 -0.00001 2.09527 A19 1.96191 0.00000 -0.00007 -0.00003 -0.00010 1.96182 A20 1.98100 0.00001 0.00009 0.00010 0.00019 1.98119 A21 1.91829 -0.00001 -0.00011 -0.00006 -0.00016 1.91813 A22 1.87173 0.00000 0.00003 0.00000 0.00003 1.87176 A23 1.82847 0.00000 -0.00004 -0.00009 -0.00012 1.82835 A24 1.89499 0.00000 0.00008 0.00006 0.00014 1.89513 A25 1.96482 0.00000 -0.00004 -0.00003 -0.00006 1.96476 A26 1.90100 0.00001 0.00001 0.00003 0.00004 1.90103 A27 1.97793 -0.00001 -0.00001 -0.00005 -0.00006 1.97787 A28 1.91522 0.00000 0.00004 0.00007 0.00011 1.91533 A29 1.90229 0.00000 0.00000 -0.00004 -0.00004 1.90225 A30 1.79462 0.00001 0.00000 0.00002 0.00002 1.79464 A31 1.77653 0.00000 -0.00003 -0.00004 -0.00007 1.77646 A32 1.80181 0.00000 0.00008 -0.00001 0.00008 1.80189 A33 1.91200 0.00000 0.00002 0.00001 0.00003 1.91203 A34 2.08412 0.00000 0.00001 0.00002 0.00003 2.08415 D1 0.00457 0.00000 -0.00009 -0.00013 -0.00022 0.00436 D2 3.13723 0.00000 0.00006 -0.00009 -0.00003 3.13720 D3 -3.13551 0.00000 0.00002 -0.00025 -0.00022 -3.13574 D4 -0.00286 0.00000 0.00017 -0.00020 -0.00003 -0.00290 D5 0.01076 0.00000 0.00002 0.00013 0.00015 0.01091 D6 -3.13687 0.00000 -0.00010 0.00027 0.00017 -3.13670 D7 -3.13233 0.00000 -0.00009 0.00024 0.00015 -3.13218 D8 0.00322 0.00000 -0.00021 0.00039 0.00018 0.00340 D9 -0.01712 0.00000 0.00007 0.00002 0.00009 -0.01703 D10 3.09340 0.00001 0.00003 0.00006 0.00009 3.09350 D11 3.13343 0.00000 -0.00008 -0.00002 -0.00010 3.13333 D12 -0.03923 0.00000 -0.00011 0.00002 -0.00009 -0.03932 D13 0.01449 0.00000 0.00002 0.00009 0.00011 0.01460 D14 -3.08796 0.00000 0.00000 -0.00008 -0.00008 -3.08803 D15 -3.09591 0.00000 0.00005 0.00005 0.00010 -3.09580 D16 0.08483 -0.00001 0.00004 -0.00012 -0.00008 0.08475 D17 0.33674 -0.00001 0.00015 -0.00004 0.00012 0.33685 D18 2.46490 0.00000 0.00021 0.00002 0.00023 2.46514 D19 -1.69248 0.00001 0.00031 0.00012 0.00043 -1.69204 D20 -2.83631 0.00000 0.00012 0.00000 0.00012 -2.83619 D21 -0.70815 0.00000 0.00018 0.00006 0.00024 -0.70791 D22 1.41766 0.00001 0.00027 0.00016 0.00044 1.41810 D23 0.00068 0.00000 -0.00009 -0.00010 -0.00018 0.00050 D24 -3.13888 0.00000 0.00013 -0.00019 -0.00007 -3.13894 D25 3.10254 0.00000 -0.00007 0.00007 0.00000 3.10254 D26 -0.03702 0.00000 0.00014 -0.00002 0.00012 -0.03691 D27 -1.28833 -0.00001 -0.00016 -0.00004 -0.00021 -1.28854 D28 0.83996 0.00000 -0.00013 0.00005 -0.00008 0.83988 D29 2.82589 0.00000 -0.00013 0.00007 -0.00006 2.82583 D30 1.89267 -0.00001 -0.00018 -0.00021 -0.00039 1.89228 D31 -2.26223 -0.00001 -0.00014 -0.00012 -0.00026 -2.26249 D32 -0.27629 0.00000 -0.00014 -0.00010 -0.00024 -0.27653 D33 -0.01337 0.00000 0.00007 -0.00001 0.00005 -0.01332 D34 3.13427 0.00000 0.00018 -0.00016 0.00002 3.13429 D35 3.12619 0.00000 -0.00014 0.00008 -0.00006 3.12613 D36 -0.00935 0.00000 -0.00003 -0.00006 -0.00009 -0.00944 D37 0.41602 0.00000 -0.00031 -0.00001 -0.00032 0.41570 D38 2.39860 0.00000 -0.00027 -0.00002 -0.00029 2.39831 D39 2.59361 0.00000 -0.00031 0.00003 -0.00029 2.59333 D40 -1.70700 0.00000 -0.00027 0.00002 -0.00025 -1.70725 D41 -1.72272 0.00000 -0.00030 -0.00004 -0.00035 -1.72306 D42 0.25986 0.00000 -0.00026 -0.00005 -0.00031 0.25955 D43 -1.10358 -0.00001 -0.00012 -0.00005 -0.00017 -1.10375 D44 1.05450 -0.00001 -0.00014 -0.00001 -0.00015 1.05435 D45 3.07674 0.00000 -0.00012 -0.00002 -0.00014 3.07661 D46 0.46555 0.00000 0.00030 -0.00002 0.00028 0.46583 D47 -1.43342 0.00000 0.00021 0.00001 0.00022 -1.43320 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-2.969222D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8416 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.2146 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8794 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9059 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2987 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7441 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9552 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3041 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1259 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5457 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0434 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2144 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7037 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9393 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.832 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0483 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0503 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4092 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5029 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9102 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2423 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7638 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.5749 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5759 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.919 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3268 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.734 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9931 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.824 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7874 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2363 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5494 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4115 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2621 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7499 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6518 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6168 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7296 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4694 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1843 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9811 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.239 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5322 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2477 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8301 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.927 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3823 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8606 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2937 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2285 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9717 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5085 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5737 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.226 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0392 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8445 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7624 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1213 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.816 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1259 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9117 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4421 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6159 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8302 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7661 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1177 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5359 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8364 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4297 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.603 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.8037 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -98.7044 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 14.8889 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2303 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.4187 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) 176.2844 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.674 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105555 -0.959774 -0.316699 2 6 0 -1.822869 -1.499147 -0.423238 3 6 0 -0.696863 -0.717054 -0.113907 4 6 0 -0.875914 0.622037 0.284344 5 6 0 -2.166637 1.156969 0.385816 6 6 0 -3.279920 0.366719 0.094049 7 1 0 0.691905 -2.236143 -0.776084 8 1 0 -3.973756 -1.573808 -0.552702 9 1 0 -1.696327 -2.532846 -0.739457 10 6 0 0.661010 -1.312037 -0.169397 11 6 0 0.331391 1.476501 0.547239 12 1 0 -2.303061 2.193728 0.691576 13 1 0 -4.281756 0.783297 0.180444 14 1 0 0.836243 1.217894 1.497919 15 16 0 1.935992 -0.170080 -0.848883 16 8 0 1.249497 1.331481 -0.543110 17 8 0 3.080357 -0.376557 0.042250 18 1 0 0.110332 2.562968 0.539975 19 1 0 0.977083 -1.630659 0.848991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429369 1.405433 0.000000 4 C 2.799049 2.428336 1.408484 0.000000 5 C 2.419854 2.797802 2.433500 1.400863 0.000000 6 C 1.399536 2.423229 2.808913 2.425004 1.396074 7 H 4.032475 2.644192 2.162125 3.428083 4.586337 8 H 1.089269 2.156073 3.415347 3.888316 3.406411 9 H 2.153882 1.088367 2.165027 3.416802 3.886151 10 C 3.785869 2.503817 1.483544 2.511704 3.794712 11 C 4.300514 3.799623 2.511196 1.502268 2.523550 12 H 3.406639 3.887250 3.420720 2.161666 1.089481 13 H 2.160762 3.408827 3.897326 3.411240 2.157669 14 H 4.855188 4.259580 2.948291 2.181580 3.202776 15 S 5.130695 4.009567 2.787704 3.133443 4.485210 16 O 4.926214 4.179265 2.858151 2.388590 3.544479 17 O 6.223705 5.051585 3.795750 4.087527 5.477289 18 H 4.846187 4.600632 3.440592 2.192086 2.680520 19 H 4.298471 3.078245 2.136338 2.971037 4.227100 6 7 8 9 10 6 C 0.000000 7 H 4.827775 0.000000 8 H 2.159939 4.717730 0.000000 9 H 3.407342 2.406870 2.478168 0.000000 10 C 4.291684 1.105891 4.657950 2.715213 0.000000 11 C 3.805071 3.957888 5.389670 4.673552 2.897957 12 H 2.156213 5.545052 4.305087 4.975589 4.670907 13 H 1.088428 5.896546 2.487631 4.304354 5.379939 14 H 4.431495 4.137909 5.927456 5.048545 3.034995 15 S 5.327571 2.412814 6.081389 4.334556 1.841561 16 O 4.674650 3.618443 5.976886 4.863071 2.733892 17 O 6.403770 3.135671 7.179686 5.298807 2.602529 18 H 4.064009 5.010160 5.914950 5.555924 3.977702 19 H 4.762513 1.757500 5.145754 3.237936 1.112895 11 12 13 14 15 11 C 0.000000 12 H 2.734151 0.000000 13 H 4.679337 2.483105 0.000000 14 H 1.107044 3.384918 5.302691 0.000000 15 S 2.689819 5.092167 6.374075 2.939965 0.000000 16 O 1.432763 3.858573 5.605247 2.085540 1.679124 17 O 3.353454 6.000765 7.454198 3.114048 1.465033 18 H 1.108752 2.446178 4.752571 1.803837 3.568124 19 H 3.187854 5.040839 5.824906 2.924926 2.436303 16 17 18 19 16 O 0.000000 17 O 2.571398 0.000000 18 H 1.996830 4.208276 0.000000 19 H 3.284269 2.578248 4.293396 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 -2.997978 -0.931155 -0.162322 2 6 0 -1.724917 -1.489824 -0.040818 3 6 0 -0.605305 -0.665259 0.163640 4 6 0 -0.779320 0.731144 0.223677 5 6 0 -2.060133 1.284368 0.097675 6 6 0 -3.168554 0.455896 -0.086872 7 1 0 0.789613 -2.307332 -0.016877 8 1 0 -3.861709 -1.577044 -0.314974 9 1 0 -1.601582 -2.569742 -0.096588 10 6 0 0.737572 -1.266571 0.353399 11 6 0 0.426575 1.614587 0.372524 12 1 0 -2.192476 2.364880 0.141830 13 1 0 -4.163224 0.888422 -0.177592 14 1 0 0.853662 1.582324 1.393358 15 16 0 2.087302 -0.325020 -0.473073 16 8 0 1.418244 1.211352 -0.579737 17 8 0 3.157657 -0.325233 0.527259 18 1 0 0.234064 2.670672 0.095120 19 1 0 0.969971 -1.339928 1.439284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254397 0.6886076 0.5673376 ********************************************************************** 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 -- -1.16074 -1.11126 -1.07100 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78788 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60933 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51841 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46835 -0.45466 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35816 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01078 0.03005 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20470 0.20766 Alpha virt. eigenvalues -- 0.20973 0.21363 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22957 0.23359 0.26546 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16074 -1.11126 -1.07100 -1.00382 -0.98288 1 1 C 1S 0.02886 0.30695 -0.21950 -0.15109 0.36051 2 1PX 0.01701 0.09890 -0.04657 0.06039 0.04434 3 1PY 0.00713 0.06949 -0.03944 -0.11449 -0.02420 4 1PZ 0.00255 0.01733 -0.00893 0.00023 0.00382 5 2 C 1S 0.05817 0.32380 -0.18362 0.18936 0.29223 6 1PX 0.02543 -0.00044 0.03875 0.16878 -0.10614 7 1PY 0.02359 0.12509 -0.04904 -0.00472 0.00592 8 1PZ 0.00427 0.00909 -0.00017 0.02323 -0.01414 9 3 C 1S 0.15813 0.36637 -0.05453 0.40560 -0.04519 10 1PX 0.04853 -0.09683 0.08977 0.10184 -0.07739 11 1PY 0.02181 0.06031 0.05207 -0.11161 -0.16550 12 1PZ 0.00247 -0.00854 0.00770 0.01291 -0.02785 13 4 C 1S 0.13626 0.38614 0.06608 -0.01062 -0.39826 14 1PX 0.04639 -0.06549 0.14799 0.11091 -0.00913 15 1PY -0.02675 -0.06333 0.06628 -0.16875 -0.10196 16 1PZ -0.00316 -0.01563 0.00183 0.01146 -0.01944 17 5 C 1S 0.04616 0.33289 -0.10995 -0.30109 -0.25344 18 1PX 0.02295 0.03502 0.06221 0.06714 -0.15209 19 1PY -0.01836 -0.11933 0.06336 0.03184 -0.03078 20 1PZ 0.00045 -0.00341 0.00727 0.01175 -0.02354 21 6 C 1S 0.02691 0.30638 -0.20256 -0.33291 0.12027 22 1PX 0.01675 0.11472 -0.04469 -0.04998 -0.05324 23 1PY -0.00481 -0.04467 0.04222 -0.01895 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.07888 0.03198 -0.02012 0.19526 0.00354 26 8 H 1S 0.00605 0.08675 -0.07201 -0.05853 0.15376 27 9 H 1S 0.01998 0.09407 -0.05956 0.10087 0.12474 28 10 C 1S 0.23193 0.08721 -0.01237 0.44142 -0.02780 29 1PX 0.04986 -0.09984 -0.01381 -0.11244 0.00166 30 1PY 0.07262 0.02396 0.02890 0.01411 -0.02588 31 1PZ -0.02522 -0.00377 -0.00256 -0.01311 -0.01613 32 11 C 1S 0.16124 0.18102 0.35701 -0.09935 -0.26650 33 1PX 0.04584 -0.04947 0.10910 -0.02861 0.18793 34 1PY -0.07161 -0.04997 -0.06427 -0.03240 0.00294 35 1PZ -0.03870 -0.02529 -0.10942 0.04077 -0.06855 36 12 H 1S 0.01371 0.09940 -0.02193 -0.12624 -0.12389 37 13 H 1S 0.00540 0.08615 -0.06561 -0.13330 0.04943 38 14 H 1S 0.07077 0.06269 0.13006 -0.02905 -0.11222 39 15 S 1S 0.57411 -0.15266 -0.08860 0.02178 0.06606 40 1PX 0.05112 -0.11358 -0.18565 -0.14056 -0.07117 41 1PY 0.06735 0.00450 0.12775 -0.09945 0.12194 42 1PZ 0.23569 -0.07909 -0.09891 -0.00697 -0.05454 43 1D 0 -0.00366 -0.00590 -0.01742 -0.00588 -0.01521 44 1D+1 0.04774 -0.02848 -0.03678 -0.02839 -0.00842 45 1D-1 -0.00690 0.00252 0.00421 -0.00691 -0.00312 46 1D+2 0.02410 -0.01126 -0.02691 -0.00096 -0.02388 47 1D-2 -0.00738 0.00015 -0.01541 0.01637 -0.01550 48 16 O 1S 0.32469 0.07890 0.59705 -0.20638 0.41892 49 1PX -0.00075 -0.07350 -0.13747 0.01269 0.07840 50 1PY -0.12128 0.02233 -0.00702 -0.02888 -0.08758 51 1PZ 0.09596 0.03302 0.14161 -0.03827 -0.01343 52 17 O 1S 0.47008 -0.24432 -0.33630 -0.18701 -0.13310 53 1PX -0.21755 0.08191 0.08834 0.02090 0.01677 54 1PY 0.00876 0.00105 0.02104 -0.02019 0.02143 55 1PZ -0.16642 0.07860 0.09288 0.04594 0.01483 56 18 H 1S 0.04346 0.06845 0.13036 -0.06312 -0.12687 57 19 H 1S 0.09761 0.02872 -0.01013 0.17636 -0.02081 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78788 -0.71640 1 1 C 1S 0.17638 0.28049 0.23759 -0.01767 -0.21939 2 1PX 0.10662 -0.14615 -0.04381 0.16227 0.08418 3 1PY -0.16705 0.07092 -0.06218 -0.24047 0.11834 4 1PZ 0.00229 -0.01265 -0.01121 0.00257 0.01725 5 2 C 1S 0.32378 -0.12598 -0.09563 0.30199 0.15640 6 1PX -0.07457 -0.14316 -0.21458 -0.09924 0.21977 7 1PY -0.00019 -0.05844 0.04712 -0.17912 0.00721 8 1PZ -0.00820 -0.02000 -0.03029 -0.02775 0.02226 9 3 C 1S 0.03796 -0.19597 -0.10106 -0.27451 0.12798 10 1PX -0.16201 0.19740 0.00131 -0.07479 -0.12839 11 1PY -0.00849 -0.07629 0.25832 -0.21593 -0.11419 12 1PZ -0.01761 0.03068 -0.00459 -0.03358 -0.04566 13 4 C 1S 0.05679 -0.17351 0.25410 -0.09591 -0.17861 14 1PX 0.13359 0.18465 0.06778 -0.15516 0.13893 15 1PY 0.02209 0.13587 -0.00433 0.31348 -0.07399 16 1PZ 0.01783 0.03739 0.02036 -0.00035 0.03975 17 5 C 1S -0.28701 -0.14609 -0.15207 0.30057 -0.08861 18 1PX 0.13720 -0.12518 0.20315 0.07320 -0.25777 19 1PY 0.02350 0.02718 -0.04602 0.17444 -0.01066 20 1PZ 0.01764 -0.01254 0.02570 0.01944 -0.02303 21 6 C 1S -0.28158 0.24814 -0.14391 -0.21360 0.20147 22 1PX -0.03766 -0.12613 -0.02558 0.12820 -0.07098 23 1PY -0.14868 -0.12469 -0.20591 0.14105 0.16123 24 1PZ -0.01415 -0.02347 -0.01596 0.02448 0.00482 25 7 H 1S -0.12406 0.16193 -0.12588 0.10698 -0.16384 26 8 H 1S 0.08698 0.16957 0.14885 0.00055 -0.18703 27 9 H 1S 0.14142 -0.02960 -0.08516 0.23680 0.07997 28 10 C 1S -0.28667 0.31374 -0.14194 0.07441 -0.24169 29 1PX -0.05835 0.08872 0.14993 0.15346 -0.05043 30 1PY -0.01344 -0.04471 0.14046 -0.10890 0.12967 31 1PZ 0.02106 0.02320 -0.06146 -0.02973 -0.11075 32 11 C 1S 0.31061 0.33302 -0.01347 0.07124 0.21298 33 1PX 0.00171 0.02240 -0.18106 -0.04615 0.06379 34 1PY 0.03847 0.07003 -0.11179 0.11500 0.06733 35 1PZ 0.00346 0.05452 0.10448 0.03122 0.19300 36 12 H 1S -0.12454 -0.03933 -0.11010 0.23381 -0.02783 37 13 H 1S -0.13969 0.15052 -0.09788 -0.13273 0.17187 38 14 H 1S 0.13599 0.17822 0.01076 0.03741 0.21805 39 15 S 1S -0.20948 0.00600 0.35361 0.19704 0.25820 40 1PX 0.19606 -0.07567 -0.12612 -0.06254 0.00120 41 1PY -0.01408 -0.17738 0.06910 -0.03575 0.08575 42 1PZ 0.04183 0.06670 -0.04771 -0.01064 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1PY 1.06337 20 1PZ 0.98583 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.81137 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09586 30 1PY 1.17207 31 1PZ 1.20831 32 11 C 1S 1.09791 33 1PX 0.88607 34 1PY 1.04866 35 1PZ 0.98809 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.86159 39 15 S 1S 1.83802 40 1PX 0.77485 41 1PY 0.76270 42 1PZ 1.04895 43 1D 0 0.08567 44 1D+1 0.07033 45 1D-1 0.03363 46 1D+2 0.06081 47 1D-2 0.10477 48 16 O 1S 1.86896 49 1PX 1.59194 50 1PY 1.50864 51 1PZ 1.58924 52 17 O 1S 1.88509 53 1PX 1.49434 54 1PY 1.70009 55 1PZ 1.62407 56 18 H 1S 0.84541 57 19 H 1S 0.79085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100465 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166731 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811370 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611855 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020734 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849142 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861594 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779731 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558779 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845411 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790854 Mulliken charges: 1 1 C -0.111165 2 C -0.207538 3 C 0.095670 4 C -0.100465 5 C -0.125080 6 C -0.166731 7 H 0.188630 8 H 0.145878 9 H 0.153591 10 C -0.611855 11 C -0.020734 12 H 0.148905 13 H 0.150858 14 H 0.138406 15 S 1.220269 16 O -0.558779 17 O -0.703593 18 H 0.154589 19 H 0.209146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053948 3 C 0.095670 4 C -0.100465 5 C 0.023825 6 C -0.015873 10 C -0.214079 11 C 0.272261 15 S 1.220269 16 O -0.558779 17 O -0.703593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.9218 Z= -0.8330 Tot= 4.1611 N-N= 3.411029168109D+02 E-N=-6.104231298922D+02 KE=-3.436854654193D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160738 -0.937738 2 O -1.111264 -1.081521 3 O -1.071003 -0.934223 4 O -1.003822 -0.991758 5 O -0.982884 -0.937132 6 O -0.916733 -0.877240 7 O -0.870011 -0.845274 8 O -0.806944 -0.725416 9 O -0.787882 -0.763302 10 O -0.716402 -0.688457 11 O -0.653327 -0.584981 12 O -0.620934 -0.557317 13 O -0.609328 -0.553360 14 O -0.586262 -0.580631 15 O -0.563403 -0.506716 16 O -0.544233 -0.499010 17 O -0.535615 -0.487266 18 O -0.528072 -0.496016 19 O -0.518411 -0.443228 20 O -0.494418 -0.437666 21 O -0.475227 -0.434419 22 O -0.468354 -0.425717 23 O -0.454663 -0.354960 24 O -0.449181 -0.417568 25 O -0.406896 -0.288807 26 O -0.399297 -0.284459 27 O -0.365657 -0.389253 28 O -0.358159 -0.384330 29 O -0.326924 -0.276509 30 V -0.004167 -0.254659 31 V -0.001282 -0.276119 32 V 0.010784 -0.144396 33 V 0.030050 -0.154925 34 V 0.044728 -0.118378 35 V 0.083887 -0.235322 36 V 0.111881 -0.148586 37 V 0.123871 -0.198458 38 V 0.133846 -0.196901 39 V 0.157431 -0.230038 40 V 0.164691 -0.216546 41 V 0.169255 -0.171511 42 V 0.174049 -0.205569 43 V 0.176361 -0.223934 44 V 0.183001 -0.226160 45 V 0.190642 -0.240622 46 V 0.195707 -0.245599 47 V 0.199522 -0.257130 48 V 0.204695 -0.250289 49 V 0.207659 -0.124570 50 V 0.209729 -0.209170 51 V 0.213633 -0.152031 52 V 0.215522 -0.228929 53 V 0.218249 -0.228652 54 V 0.221875 -0.191961 55 V 0.229573 -0.122944 56 V 0.233594 -0.106239 57 V 0.265456 -0.030368 Total kinetic energy from orbitals=-3.436854654193D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|SG3415|02-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-3.1055553067,-0.9597736973,-0.3 16698918|C,-1.8228688875,-1.4991465048,-0.4232375745|C,-0.6968629777,- 0.7170541939,-0.1139069188|C,-0.8759137115,0.6220365084,0.2843442366|C ,-2.1666373551,1.1569690396,0.3858160153|C,-3.2799199762,0.3667190146, 0.0940487899|H,0.6919045569,-2.2361432171,-0.7760837037|H,-3.973755963 7,-1.5738076022,-0.5527020568|H,-1.6963267946,-2.5328464534,-0.7394570 661|C,0.661009933,-1.3120368386,-0.1693969141|C,0.3313911302,1.4765008 928,0.5472385252|H,-2.3030606466,2.1937282468,0.6915755267|H,-4.281755 9798,0.7832965242,0.1804435295|H,0.8362429618,1.2178935864,1.497918883 5|S,1.9359917547,-0.1700796323,-0.8488829584|O,1.2494968092,1.33148102 4,-0.543109852|O,3.0803571236,-0.3765571258,0.0422497133|H,0.110332406 3,2.5629677894,0.5399750684|H,0.9770831437,-1.6306587708,0.8489905939| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=5.471e-009|RMSF =2.058e-005|Dipole=-1.5803692,-0.3154946,-0.2880764|PG=C01 [X(C8H8O2S1 )]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:04:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1055553067,-0.9597736973,-0.316698918 C,0,-1.8228688875,-1.4991465048,-0.4232375745 C,0,-0.6968629777,-0.7170541939,-0.1139069188 C,0,-0.8759137115,0.6220365084,0.2843442366 C,0,-2.1666373551,1.1569690396,0.3858160153 C,0,-3.2799199762,0.3667190146,0.0940487899 H,0,0.6919045569,-2.2361432171,-0.7760837037 H,0,-3.9737559637,-1.5738076022,-0.5527020568 H,0,-1.6963267946,-2.5328464534,-0.7394570661 C,0,0.661009933,-1.3120368386,-0.1693969141 C,0,0.3313911302,1.4765008928,0.5472385252 H,0,-2.3030606466,2.1937282468,0.6915755267 H,0,-4.2817559798,0.7832965242,0.1804435295 H,0,0.8362429618,1.2178935864,1.4979188835 S,0,1.9359917547,-0.1700796323,-0.8488829584 O,0,1.2494968092,1.331481024,-0.543109852 O,0,3.0803571236,-0.3765571258,0.0422497133 H,0,0.1103324063,2.5629677894,0.5399750684 H,0,0.9770831437,-1.6306587708,0.8489905939 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4835 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8416 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2146 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8794 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9059 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2987 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7441 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9552 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3041 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1259 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5457 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0434 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2144 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7037 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2286 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9393 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.832 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0483 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0503 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4092 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5029 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.9102 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.2423 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7638 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.5749 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5759 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.919 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3268 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 109.734 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9931 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.824 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.7874 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.2363 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5494 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.4115 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2621 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7499 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6518 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.164 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6168 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7296 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4694 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1843 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.9811 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.239 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5322 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2477 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8301 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.927 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3823 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8606 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.2937 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 141.2285 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.9717 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.5085 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -40.5737 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.226 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0392 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8445 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7624 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1213 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.816 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 48.1259 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9117 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.4421 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -129.6159 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8302 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7661 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1177 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5359 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 23.8364 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 137.4297 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 148.603 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -97.8037 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -98.7044 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 14.8889 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -63.2303 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 60.4187 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) 176.2844 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 26.674 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -82.1286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105555 -0.959774 -0.316699 2 6 0 -1.822869 -1.499147 -0.423238 3 6 0 -0.696863 -0.717054 -0.113907 4 6 0 -0.875914 0.622037 0.284344 5 6 0 -2.166637 1.156969 0.385816 6 6 0 -3.279920 0.366719 0.094049 7 1 0 0.691905 -2.236143 -0.776084 8 1 0 -3.973756 -1.573808 -0.552702 9 1 0 -1.696327 -2.532846 -0.739457 10 6 0 0.661010 -1.312037 -0.169397 11 6 0 0.331391 1.476501 0.547239 12 1 0 -2.303061 2.193728 0.691576 13 1 0 -4.281756 0.783297 0.180444 14 1 0 0.836243 1.217894 1.497919 15 16 0 1.935992 -0.170080 -0.848883 16 8 0 1.249497 1.331481 -0.543110 17 8 0 3.080357 -0.376557 0.042250 18 1 0 0.110332 2.562968 0.539975 19 1 0 0.977083 -1.630659 0.848991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395549 0.000000 3 C 2.429369 1.405433 0.000000 4 C 2.799049 2.428336 1.408484 0.000000 5 C 2.419854 2.797802 2.433500 1.400863 0.000000 6 C 1.399536 2.423229 2.808913 2.425004 1.396074 7 H 4.032475 2.644192 2.162125 3.428083 4.586337 8 H 1.089269 2.156073 3.415347 3.888316 3.406411 9 H 2.153882 1.088367 2.165027 3.416802 3.886151 10 C 3.785869 2.503817 1.483544 2.511704 3.794712 11 C 4.300514 3.799623 2.511196 1.502268 2.523550 12 H 3.406639 3.887250 3.420720 2.161666 1.089481 13 H 2.160762 3.408827 3.897326 3.411240 2.157669 14 H 4.855188 4.259580 2.948291 2.181580 3.202776 15 S 5.130695 4.009567 2.787704 3.133443 4.485210 16 O 4.926214 4.179265 2.858151 2.388590 3.544479 17 O 6.223705 5.051585 3.795750 4.087527 5.477289 18 H 4.846187 4.600632 3.440592 2.192086 2.680520 19 H 4.298471 3.078245 2.136338 2.971037 4.227100 6 7 8 9 10 6 C 0.000000 7 H 4.827775 0.000000 8 H 2.159939 4.717730 0.000000 9 H 3.407342 2.406870 2.478168 0.000000 10 C 4.291684 1.105891 4.657950 2.715213 0.000000 11 C 3.805071 3.957888 5.389670 4.673552 2.897957 12 H 2.156213 5.545052 4.305087 4.975589 4.670907 13 H 1.088428 5.896546 2.487631 4.304354 5.379939 14 H 4.431495 4.137909 5.927456 5.048545 3.034995 15 S 5.327571 2.412814 6.081389 4.334556 1.841561 16 O 4.674650 3.618443 5.976886 4.863071 2.733892 17 O 6.403770 3.135671 7.179686 5.298807 2.602529 18 H 4.064009 5.010160 5.914950 5.555924 3.977702 19 H 4.762513 1.757500 5.145754 3.237936 1.112895 11 12 13 14 15 11 C 0.000000 12 H 2.734151 0.000000 13 H 4.679337 2.483105 0.000000 14 H 1.107044 3.384918 5.302691 0.000000 15 S 2.689819 5.092167 6.374075 2.939965 0.000000 16 O 1.432763 3.858573 5.605247 2.085540 1.679124 17 O 3.353454 6.000765 7.454198 3.114048 1.465033 18 H 1.108752 2.446178 4.752571 1.803837 3.568124 19 H 3.187854 5.040839 5.824906 2.924926 2.436303 16 17 18 19 16 O 0.000000 17 O 2.571398 0.000000 18 H 1.996830 4.208276 0.000000 19 H 3.284269 2.578248 4.293396 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 -2.997978 -0.931155 -0.162322 2 6 0 -1.724917 -1.489824 -0.040818 3 6 0 -0.605305 -0.665259 0.163640 4 6 0 -0.779320 0.731144 0.223677 5 6 0 -2.060133 1.284368 0.097675 6 6 0 -3.168554 0.455896 -0.086872 7 1 0 0.789613 -2.307332 -0.016877 8 1 0 -3.861709 -1.577044 -0.314974 9 1 0 -1.601582 -2.569742 -0.096588 10 6 0 0.737572 -1.266571 0.353399 11 6 0 0.426575 1.614587 0.372524 12 1 0 -2.192476 2.364880 0.141830 13 1 0 -4.163224 0.888422 -0.177592 14 1 0 0.853662 1.582324 1.393358 15 16 0 2.087302 -0.325020 -0.473073 16 8 0 1.418244 1.211352 -0.579737 17 8 0 3.157657 -0.325233 0.527259 18 1 0 0.234064 2.670672 0.095120 19 1 0 0.969971 -1.339928 1.439284 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254397 0.6886076 0.5673376 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665356428909 -1.759628392355 -0.306744909560 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 -3.259620509639 -2.815360039996 -0.077134008125 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.143859853125 -1.257156649506 0.309234237783 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 -1.472700797727 1.381662558090 0.422688674421 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 -3.893088004885 2.427103959211 0.184579612969 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 -5.987700169614 0.861518077938 -0.164164694166 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.492151476554 -4.360225433950 -0.031893560618 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 -7.297572758602 -2.980181538667 -0.595215187150 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 -3.026551070085 -4.856107996242 -0.182524685512 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 1.393808536271 -2.393472817641 0.667828258547 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 0.806109440031 3.051127170627 0.703969196711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.143178522276 4.468975354434 0.268019686890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.867353219492 1.678873487311 -0.335600610161 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.613186834425 2.990159261575 2.633065916208 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.944429240110 -0.614199367622 -0.893977496794 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.680093284667 2.289124410659 -1.095544132493 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 5.967106543590 -0.614600508941 0.996375165443 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.442317273683 5.046839238397 0.179749884965 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 1.832980243561 -2.532096902841 2.719852028989 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 341.1029168109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Product minimum.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) = -0.789677766372E-01 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16074 -1.11126 -1.07100 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78788 -0.71640 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60933 -0.58626 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53562 -0.52807 -0.51841 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46835 -0.45466 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39930 -0.36566 -0.35816 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00128 0.01078 0.03005 0.04473 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19571 0.19952 0.20470 0.20766 Alpha virt. eigenvalues -- 0.20973 0.21363 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22957 0.23359 0.26546 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16074 -1.11126 -1.07100 -1.00382 -0.98288 1 1 C 1S 0.02886 0.30695 -0.21950 -0.15109 0.36051 2 1PX 0.01701 0.09890 -0.04657 0.06039 0.04434 3 1PY 0.00713 0.06949 -0.03944 -0.11449 -0.02420 4 1PZ 0.00255 0.01733 -0.00893 0.00023 0.00382 5 2 C 1S 0.05817 0.32380 -0.18362 0.18936 0.29223 6 1PX 0.02543 -0.00044 0.03875 0.16878 -0.10614 7 1PY 0.02359 0.12509 -0.04904 -0.00472 0.00592 8 1PZ 0.00427 0.00909 -0.00017 0.02323 -0.01414 9 3 C 1S 0.15813 0.36637 -0.05453 0.40560 -0.04519 10 1PX 0.04853 -0.09683 0.08977 0.10184 -0.07739 11 1PY 0.02181 0.06031 0.05207 -0.11161 -0.16550 12 1PZ 0.00247 -0.00854 0.00770 0.01291 -0.02785 13 4 C 1S 0.13626 0.38614 0.06608 -0.01062 -0.39826 14 1PX 0.04639 -0.06549 0.14799 0.11091 -0.00913 15 1PY -0.02675 -0.06333 0.06628 -0.16875 -0.10196 16 1PZ -0.00316 -0.01563 0.00183 0.01146 -0.01944 17 5 C 1S 0.04616 0.33289 -0.10995 -0.30109 -0.25344 18 1PX 0.02295 0.03502 0.06221 0.06714 -0.15209 19 1PY -0.01836 -0.11933 0.06336 0.03184 -0.03078 20 1PZ 0.00045 -0.00341 0.00727 0.01175 -0.02354 21 6 C 1S 0.02691 0.30638 -0.20256 -0.33291 0.12027 22 1PX 0.01675 0.11472 -0.04469 -0.04998 -0.05324 23 1PY -0.00481 -0.04467 0.04222 -0.01895 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.07888 0.03198 -0.02012 0.19526 0.00354 26 8 H 1S 0.00605 0.08675 -0.07201 -0.05853 0.15376 27 9 H 1S 0.01998 0.09407 -0.05956 0.10087 0.12474 28 10 C 1S 0.23193 0.08721 -0.01237 0.44142 -0.02780 29 1PX 0.04986 -0.09984 -0.01381 -0.11244 0.00166 30 1PY 0.07262 0.02396 0.02890 0.01411 -0.02588 31 1PZ -0.02522 -0.00377 -0.00256 -0.01311 -0.01613 32 11 C 1S 0.16124 0.18102 0.35701 -0.09935 -0.26650 33 1PX 0.04584 -0.04947 0.10910 -0.02861 0.18793 34 1PY -0.07161 -0.04997 -0.06427 -0.03240 0.00294 35 1PZ -0.03870 -0.02529 -0.10942 0.04077 -0.06855 36 12 H 1S 0.01371 0.09940 -0.02193 -0.12624 -0.12389 37 13 H 1S 0.00540 0.08615 -0.06561 -0.13330 0.04943 38 14 H 1S 0.07077 0.06269 0.13006 -0.02905 -0.11222 39 15 S 1S 0.57411 -0.15266 -0.08860 0.02178 0.06606 40 1PX 0.05112 -0.11358 -0.18565 -0.14056 -0.07117 41 1PY 0.06735 0.00450 0.12775 -0.09945 0.12194 42 1PZ 0.23569 -0.07909 -0.09891 -0.00697 -0.05454 43 1D 0 -0.00366 -0.00590 -0.01742 -0.00588 -0.01521 44 1D+1 0.04774 -0.02848 -0.03678 -0.02839 -0.00842 45 1D-1 -0.00690 0.00252 0.00421 -0.00691 -0.00312 46 1D+2 0.02410 -0.01126 -0.02691 -0.00096 -0.02388 47 1D-2 -0.00738 0.00015 -0.01541 0.01637 -0.01550 48 16 O 1S 0.32469 0.07890 0.59705 -0.20638 0.41892 49 1PX -0.00075 -0.07350 -0.13747 0.01269 0.07840 50 1PY -0.12128 0.02233 -0.00702 -0.02888 -0.08758 51 1PZ 0.09596 0.03302 0.14161 -0.03827 -0.01343 52 17 O 1S 0.47008 -0.24432 -0.33630 -0.18701 -0.13310 53 1PX -0.21755 0.08191 0.08834 0.02090 0.01677 54 1PY 0.00876 0.00105 0.02104 -0.02019 0.02143 55 1PZ -0.16642 0.07860 0.09288 0.04594 0.01483 56 18 H 1S 0.04346 0.06845 0.13036 -0.06312 -0.12687 57 19 H 1S 0.09761 0.02872 -0.01013 0.17636 -0.02081 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78788 -0.71640 1 1 C 1S 0.17638 0.28049 0.23759 -0.01767 -0.21939 2 1PX 0.10662 -0.14615 -0.04381 0.16227 0.08418 3 1PY -0.16705 0.07092 -0.06218 -0.24047 0.11834 4 1PZ 0.00229 -0.01265 -0.01121 0.00257 0.01725 5 2 C 1S 0.32378 -0.12598 -0.09563 0.30199 0.15640 6 1PX -0.07457 -0.14316 -0.21458 -0.09924 0.21977 7 1PY -0.00019 -0.05844 0.04712 -0.17912 0.00721 8 1PZ -0.00820 -0.02000 -0.03029 -0.02775 0.02226 9 3 C 1S 0.03796 -0.19597 -0.10106 -0.27451 0.12798 10 1PX -0.16201 0.19740 0.00131 -0.07479 -0.12839 11 1PY -0.00849 -0.07629 0.25832 -0.21593 -0.11419 12 1PZ -0.01761 0.03068 -0.00459 -0.03358 -0.04566 13 4 C 1S 0.05679 -0.17351 0.25410 -0.09591 -0.17861 14 1PX 0.13359 0.18465 0.06778 -0.15516 0.13893 15 1PY 0.02209 0.13587 -0.00433 0.31348 -0.07399 16 1PZ 0.01783 0.03739 0.02036 -0.00035 0.03975 17 5 C 1S -0.28701 -0.14609 -0.15207 0.30057 -0.08861 18 1PX 0.13720 -0.12518 0.20315 0.07320 -0.25777 19 1PY 0.02350 0.02718 -0.04602 0.17444 -0.01066 20 1PZ 0.01764 -0.01254 0.02570 0.01944 -0.02303 21 6 C 1S -0.28158 0.24814 -0.14391 -0.21360 0.20147 22 1PX -0.03766 -0.12613 -0.02558 0.12820 -0.07098 23 1PY -0.14868 -0.12469 -0.20591 0.14105 0.16123 24 1PZ -0.01415 -0.02347 -0.01596 0.02448 0.00482 25 7 H 1S -0.12406 0.16193 -0.12588 0.10698 -0.16384 26 8 H 1S 0.08698 0.16957 0.14885 0.00055 -0.18703 27 9 H 1S 0.14142 -0.02960 -0.08516 0.23680 0.07997 28 10 C 1S -0.28667 0.31374 -0.14194 0.07441 -0.24169 29 1PX -0.05835 0.08872 0.14993 0.15346 -0.05043 30 1PY -0.01344 -0.04471 0.14046 -0.10890 0.12967 31 1PZ 0.02106 0.02320 -0.06146 -0.02973 -0.11075 32 11 C 1S 0.31061 0.33302 -0.01347 0.07124 0.21298 33 1PX 0.00171 0.02240 -0.18106 -0.04615 0.06379 34 1PY 0.03847 0.07003 -0.11179 0.11500 0.06733 35 1PZ 0.00346 0.05452 0.10448 0.03122 0.19300 36 12 H 1S -0.12454 -0.03933 -0.11010 0.23381 -0.02783 37 13 H 1S -0.13969 0.15052 -0.09788 -0.13273 0.17187 38 14 H 1S 0.13599 0.17822 0.01076 0.03741 0.21805 39 15 S 1S -0.20948 0.00600 0.35361 0.19704 0.25820 40 1PX 0.19606 -0.07567 -0.12612 -0.06254 0.00120 41 1PY -0.01408 -0.17738 0.06910 -0.03575 0.08575 42 1PZ 0.04183 0.06670 -0.04771 -0.01064 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0.00000 0.00000 1.50864 51 1PZ 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 1PZ 1.58924 52 17 O 1S 0.00000 1.88509 53 1PX 0.00000 0.00000 1.49434 54 1PY 0.00000 0.00000 0.00000 1.70009 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62407 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 0.84541 57 19 H 1S 0.00000 0.79085 Gross orbital populations: 1 1 1 C 1S 1.10526 2 1PX 1.02441 3 1PY 1.00302 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04232 9 3 C 1S 1.07993 10 1PX 0.91872 11 1PY 0.94567 12 1PZ 0.96001 13 4 C 1S 1.10263 14 1PX 0.97786 15 1PY 0.98107 16 1PZ 1.03891 17 5 C 1S 1.10613 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98583 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.81137 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13562 29 1PX 1.09586 30 1PY 1.17207 31 1PZ 1.20831 32 11 C 1S 1.09791 33 1PX 0.88607 34 1PY 1.04866 35 1PZ 0.98809 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.86159 39 15 S 1S 1.83802 40 1PX 0.77485 41 1PY 0.76270 42 1PZ 1.04895 43 1D 0 0.08567 44 1D+1 0.07033 45 1D-1 0.03363 46 1D+2 0.06081 47 1D-2 0.10477 48 16 O 1S 1.86896 49 1PX 1.59194 50 1PY 1.50864 51 1PZ 1.58924 52 17 O 1S 1.88509 53 1PX 1.49434 54 1PY 1.70009 55 1PZ 1.62407 56 18 H 1S 0.84541 57 19 H 1S 0.79085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111165 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207538 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100465 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125080 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166731 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811370 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611855 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020734 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851095 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849142 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861594 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779731 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558779 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703593 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845411 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790854 Mulliken charges: 1 1 C -0.111165 2 C -0.207538 3 C 0.095670 4 C -0.100465 5 C -0.125080 6 C -0.166731 7 H 0.188630 8 H 0.145878 9 H 0.153591 10 C -0.611855 11 C -0.020734 12 H 0.148905 13 H 0.150858 14 H 0.138406 15 S 1.220269 16 O -0.558779 17 O -0.703593 18 H 0.154589 19 H 0.209146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053948 3 C 0.095670 4 C -0.100465 5 C 0.023825 6 C -0.015873 10 C -0.214079 11 C 0.272261 15 S 1.220269 16 O -0.558779 17 O -0.703593 APT charges: 1 1 C -0.104365 2 C -0.271600 3 C 0.210320 4 C -0.146042 5 C -0.105661 6 C -0.263733 7 H 0.214052 8 H 0.181980 9 H 0.180917 10 C -0.820815 11 C 0.101559 12 H 0.173435 13 H 0.194148 14 H 0.108391 15 S 1.587486 16 O -0.760322 17 O -0.817163 18 H 0.129604 19 H 0.207786 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077615 2 C -0.090683 3 C 0.210320 4 C -0.146042 5 C 0.067775 6 C -0.069585 10 C -0.398977 11 C 0.339553 15 S 1.587486 16 O -0.760322 17 O -0.817163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.9218 Z= -0.8330 Tot= 4.1611 N-N= 3.411029168109D+02 E-N=-6.104231298936D+02 KE=-3.436854654123D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160738 -0.937738 2 O -1.111264 -1.081521 3 O -1.071003 -0.934223 4 O -1.003822 -0.991758 5 O -0.982884 -0.937132 6 O -0.916733 -0.877240 7 O -0.870011 -0.845274 8 O -0.806944 -0.725416 9 O -0.787882 -0.763302 10 O -0.716402 -0.688457 11 O -0.653327 -0.584981 12 O -0.620934 -0.557317 13 O -0.609328 -0.553360 14 O -0.586262 -0.580631 15 O -0.563403 -0.506716 16 O -0.544233 -0.499010 17 O -0.535615 -0.487266 18 O -0.528072 -0.496016 19 O -0.518411 -0.443228 20 O -0.494418 -0.437666 21 O -0.475227 -0.434419 22 O -0.468354 -0.425717 23 O -0.454663 -0.354960 24 O -0.449181 -0.417568 25 O -0.406896 -0.288807 26 O -0.399297 -0.284459 27 O -0.365657 -0.389253 28 O -0.358159 -0.384330 29 O -0.326924 -0.276509 30 V -0.004167 -0.254659 31 V -0.001282 -0.276119 32 V 0.010784 -0.144396 33 V 0.030050 -0.154925 34 V 0.044728 -0.118378 35 V 0.083887 -0.235322 36 V 0.111880 -0.148586 37 V 0.123871 -0.198458 38 V 0.133846 -0.196901 39 V 0.157431 -0.230038 40 V 0.164691 -0.216546 41 V 0.169255 -0.171511 42 V 0.174049 -0.205569 43 V 0.176361 -0.223934 44 V 0.183001 -0.226160 45 V 0.190642 -0.240622 46 V 0.195707 -0.245599 47 V 0.199522 -0.257130 48 V 0.204695 -0.250289 49 V 0.207659 -0.124570 50 V 0.209729 -0.209170 51 V 0.213633 -0.152031 52 V 0.215522 -0.228929 53 V 0.218249 -0.228652 54 V 0.221875 -0.191961 55 V 0.229573 -0.122944 56 V 0.233594 -0.106239 57 V 0.265456 -0.030368 Total kinetic energy from orbitals=-3.436854654123D+01 Exact polarizability: 142.016 -3.481 102.855 8.202 -0.304 38.575 Approx polarizability: 106.388 -5.824 95.496 10.284 -0.280 30.854 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2651 -1.2197 -0.9075 0.0818 0.2503 0.8518 Low frequencies --- 46.2542 115.6961 147.0997 Diagonal vibrational polarizability: 36.7203889 35.3176686 53.9788122 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 -- 46.2539 115.6960 147.0997 Red. masses -- 5.4255 4.9218 3.6124 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5029 3.4658 5.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.12 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 16 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 17 8 -0.14 0.12 0.29 0.03 -0.20 0.00 -0.09 0.17 0.02 18 1 0.01 -0.02 -0.20 -0.06 0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 -0.20 -0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.7050 270.8187 296.5275 Red. masses -- 3.8958 4.8905 5.1608 Frc consts -- 0.1286 0.2113 0.2674 IR Inten -- 13.4488 3.2022 19.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.41 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.30 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 16 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 17 8 -0.11 -0.21 0.07 0.30 0.10 -0.12 -0.07 0.19 -0.08 18 1 -0.11 0.06 -0.31 -0.12 -0.06 -0.29 -0.19 0.02 -0.46 19 1 0.14 -0.24 -0.12 -0.04 -0.37 -0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.1163 351.4041 431.1294 Red. masses -- 3.8769 4.5276 3.4635 Frc consts -- 0.2658 0.3294 0.3793 IR Inten -- 7.5891 13.1201 39.4221 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 2 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 4 6 -0.03 0.16 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 5 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 7 1 -0.23 0.00 -0.38 0.11 -0.05 -0.15 -0.09 0.06 -0.27 8 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 9 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 10 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 11 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 12 1 -0.16 0.05 -0.27 0.26 0.03 -0.40 -0.08 -0.03 0.21 13 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 14 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 15 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.03 0.10 -0.15 17 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 18 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 19 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.6412 468.6266 558.2966 Red. masses -- 3.0382 3.5955 4.0350 Frc consts -- 0.3555 0.4652 0.7410 IR Inten -- 9.9300 0.2473 5.8628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.03 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4874 643.4679 692.1728 Red. masses -- 5.4964 7.7053 4.5234 Frc consts -- 1.0837 1.8797 1.2769 IR Inten -- 5.6313 72.1833 23.6950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 0.06 -0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 0.03 0.09 -0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 15 16 0.02 0.00 -0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 16 8 -0.09 -0.02 0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 17 8 -0.01 -0.01 0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 18 1 0.09 0.17 0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 19 1 0.04 0.10 0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.7628 798.4031 831.0063 Red. masses -- 4.8001 1.2224 5.2341 Frc consts -- 1.5603 0.4591 2.1296 IR Inten -- 26.7387 50.0078 8.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.15 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7623 881.3278 902.3372 Red. masses -- 1.7937 2.9499 1.4701 Frc consts -- 0.7867 1.3500 0.7053 IR Inten -- 82.7740 5.0041 11.7236 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 0.09 0.07 0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 0.08 0.19 -0.05 22 23 24 A A A Frequencies -- 949.1165 971.5968 984.8528 Red. masses -- 1.5610 1.7184 1.7033 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7879 6.7406 0.7002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.10 -0.02 0.00 0.08 -0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.00 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.38 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.1622 1067.9040 1084.6843 Red. masses -- 1.8466 6.4529 2.4101 Frc consts -- 1.1953 4.3358 1.6707 IR Inten -- 79.5961 150.8794 78.2846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.07 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.21 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.04 0.12 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.13 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.20 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 16 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 17 8 -0.09 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 19 1 -0.65 0.06 0.12 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0300 1131.4130 1150.4984 Red. masses -- 2.5069 1.3017 1.4231 Frc consts -- 1.8003 0.9817 1.1098 IR Inten -- 7.1395 20.6303 8.3827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.09 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.40 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.42 -0.04 14 1 0.09 0.10 0.01 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8582 1199.9326 1236.7828 Red. masses -- 1.4206 1.1321 1.2293 Frc consts -- 1.1202 0.9604 1.1078 IR Inten -- 9.1054 54.8682 25.8658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.05 0.10 -0.35 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.39 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9313 1265.1781 1268.6086 Red. masses -- 1.2915 1.2153 1.1293 Frc consts -- 1.1812 1.1462 1.0709 IR Inten -- 29.8825 18.1729 26.1509 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.14 -0.01 0.10 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.18 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 15 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 0.40 -0.03 -0.47 0.45 0.17 0.48 19 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.9082 1294.1397 1354.1576 Red. masses -- 1.8482 1.5714 4.1426 Frc consts -- 1.7644 1.5506 4.4757 IR Inten -- 24.4669 39.6431 5.3397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.16 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.03 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 14 1 0.00 -0.14 0.02 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.04 0.03 -0.08 0.40 0.02 -0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 -0.19 0.09 0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.1980 1532.3773 1638.8680 Red. masses -- 4.9349 5.0460 10.4078 Frc consts -- 6.4567 6.9811 16.4701 IR Inten -- 14.7015 38.8979 4.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.00 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.18 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.05 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1649.9257 2653.0487 2655.3604 Red. masses -- 10.9557 1.0843 1.0856 Frc consts -- 17.5719 4.4966 4.5100 IR Inten -- 16.8159 65.7861 89.6597 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.24 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 -0.13 -0.01 -0.32 0.28 0.01 0.68 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 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 -0.12 -0.02 0.01 -0.04 0.23 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.71 0.07 -0.04 0.33 46 47 48 A A A Frequencies -- 2719.9940 2734.3016 2747.4361 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5348 89.7887 13.7055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.05 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.34 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.76 -0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 -0.01 0.00 -0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1098 2757.7988 2766.7620 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 65.1362 213.2669 135.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 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 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.08 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.72 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.70 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.088252620.855843181.07110 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00941 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42544 0.68861 0.56734 Zero-point vibrational energy 356050.4 (Joules/Mol) 85.09809 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.55 166.46 211.64 340.57 389.65 (Kelvin) 426.64 490.79 505.59 620.30 641.18 674.25 803.26 832.31 925.81 995.88 1068.67 1148.72 1195.63 1241.32 1268.03 1298.26 1365.57 1397.91 1416.98 1508.07 1536.47 1560.62 1588.45 1627.85 1655.31 1664.46 1726.43 1779.45 1792.61 1820.31 1825.24 1831.43 1861.98 1948.33 2144.06 2204.75 2357.96 2373.87 3817.14 3820.47 3913.46 3934.05 3952.94 3959.67 3967.85 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100426 Sum of electronic and zero-point Energies= 0.056645 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021458 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.804 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.332 Vibration 1 0.595 1.979 4.971 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.371 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.642049D-46 -46.192432 -106.362004 Total V=0 0.153047D+17 16.184825 37.266936 Vib (Bot) 0.841177D-60 -60.075113 -138.328059 Vib (Bot) 1 0.447087D+01 0.650392 1.497583 Vib (Bot) 2 0.176806D+01 0.247497 0.569884 Vib (Bot) 3 0.137959D+01 0.139750 0.321786 Vib (Bot) 4 0.829613D+00 -0.081125 -0.186796 Vib (Bot) 5 0.713321D+00 -0.146715 -0.337823 Vib (Bot) 6 0.642594D+00 -0.192063 -0.442242 Vib (Bot) 7 0.543961D+00 -0.264432 -0.608878 Vib (Bot) 8 0.524556D+00 -0.280208 -0.645203 Vib (Bot) 9 0.403789D+00 -0.393846 -0.906864 Vib (Bot) 10 0.386168D+00 -0.413224 -0.951482 Vib (Bot) 11 0.360349D+00 -0.443276 -1.020681 Vib (Bot) 12 0.278849D+00 -0.554632 -1.277087 Vib (Bot) 13 0.263814D+00 -0.578703 -1.332512 Vib (V=0) 0.200514D+03 2.302144 5.300882 Vib (V=0) 1 0.499874D+01 0.698861 1.609187 Vib (V=0) 2 0.233740D+01 0.368733 0.849039 Vib (V=0) 3 0.196740D+01 0.293893 0.676714 Vib (V=0) 4 0.146864D+01 0.166914 0.384335 Vib (V=0) 5 0.137111D+01 0.137071 0.315618 Vib (V=0) 6 0.131420D+01 0.118663 0.273231 Vib (V=0) 7 0.123885D+01 0.093017 0.214180 Vib (V=0) 8 0.122468D+01 0.088022 0.202679 Vib (V=0) 9 0.114269D+01 0.057927 0.133382 Vib (V=0) 10 0.113176D+01 0.053756 0.123778 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030397 0.069993 Vib (V=0) 13 0.106533D+01 0.027484 0.063284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007596 0.000006410 -0.000004364 2 6 -0.000020861 -0.000025015 0.000013197 3 6 -0.000002979 -0.000018834 0.000002417 4 6 -0.000020542 0.000072187 0.000010449 5 6 0.000008421 -0.000021044 0.000012925 6 6 -0.000007288 -0.000009134 -0.000014324 7 1 -0.000000820 -0.000003926 0.000007990 8 1 0.000005761 0.000000810 -0.000003464 9 1 -0.000005975 -0.000001390 -0.000006156 10 6 0.000053828 0.000031639 -0.000035908 11 6 0.000013076 -0.000011901 0.000004726 12 1 -0.000002221 0.000008330 -0.000003208 13 1 -0.000004152 0.000002397 0.000006529 14 1 -0.000007411 0.000002270 0.000005610 15 16 0.000046339 -0.000030827 0.000043977 16 8 0.000009085 -0.000000516 -0.000017505 17 8 -0.000048121 0.000007835 -0.000039263 18 1 -0.000005126 0.000002906 0.000005544 19 1 -0.000003419 -0.000012195 0.000010830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072187 RMS 0.000020577 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062575 RMS 0.000011130 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03305 0.03747 0.04167 0.04468 Eigenvalues --- 0.06090 0.07068 0.08310 0.08368 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11839 Eigenvalues --- 0.14166 0.14527 0.15188 0.15633 0.16198 Eigenvalues --- 0.16385 0.19369 0.21235 0.24583 0.25089 Eigenvalues --- 0.25230 0.25795 0.26356 0.26461 0.27384 Eigenvalues --- 0.27934 0.28123 0.33880 0.38446 0.40301 Eigenvalues --- 0.48149 0.49204 0.52696 0.53115 0.53613 Eigenvalues --- 0.68715 Angle between quadratic step and forces= 61.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009382 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 0.00000 0.00000 0.00004 0.00004 2.63724 R2 2.64474 0.00000 0.00000 -0.00005 -0.00005 2.64469 R3 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R4 2.65588 0.00003 0.00000 0.00001 0.00001 2.65590 R5 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R6 2.66165 0.00004 0.00000 0.00013 0.00013 2.66178 R7 2.80349 0.00004 0.00000 0.00010 0.00010 2.80359 R8 2.64725 0.00000 0.00000 -0.00006 -0.00006 2.64719 R9 2.83887 0.00001 0.00000 0.00001 0.00001 2.83888 R10 2.63820 0.00001 0.00000 0.00005 0.00005 2.63825 R11 2.05882 0.00001 0.00000 0.00003 0.00003 2.05886 R12 2.05683 0.00001 0.00000 0.00002 0.00002 2.05685 R13 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 R14 3.48005 -0.00002 0.00000 -0.00020 -0.00020 3.47985 R15 2.10307 0.00001 0.00000 0.00007 0.00007 2.10314 R16 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 R17 2.70753 0.00003 0.00000 0.00002 0.00002 2.70755 R18 2.09524 0.00000 0.00000 0.00002 0.00002 2.09525 R19 3.17308 0.00001 0.00000 0.00005 0.00005 3.17314 R20 2.76851 -0.00006 0.00000 -0.00014 -0.00014 2.76838 A1 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A2 2.09229 -0.00001 0.00000 -0.00005 -0.00005 2.09224 A3 2.09275 0.00000 0.00000 0.00005 0.00005 2.09280 A4 2.09961 0.00000 0.00000 -0.00001 -0.00001 2.09960 A5 2.08993 -0.00001 0.00000 -0.00006 -0.00006 2.08987 A6 2.09361 0.00001 0.00000 0.00007 0.00007 2.09368 A7 2.08225 0.00000 0.00000 0.00001 0.00001 2.08226 A8 2.09659 0.00001 0.00000 0.00001 0.00001 2.09660 A9 2.10392 0.00000 0.00000 -0.00001 -0.00001 2.10391 A10 2.09515 -0.00001 0.00000 -0.00005 -0.00005 2.09510 A11 2.08068 -0.00002 0.00000 -0.00011 -0.00011 2.08057 A12 2.10668 0.00003 0.00000 0.00016 0.00016 2.10684 A13 2.09838 0.00001 0.00000 0.00005 0.00005 2.09843 A14 2.09334 0.00000 0.00000 0.00001 0.00001 2.09334 A15 2.09146 -0.00001 0.00000 -0.00005 -0.00005 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09524 0.00000 0.00000 0.00005 0.00005 2.09528 A18 2.09527 0.00000 0.00000 -0.00004 -0.00004 2.09523 A19 1.96191 0.00000 0.00000 -0.00007 -0.00007 1.96184 A20 1.98100 0.00001 0.00000 0.00017 0.00017 1.98117 A21 1.91829 -0.00001 0.00000 -0.00013 -0.00013 1.91816 A22 1.87173 0.00000 0.00000 0.00007 0.00007 1.87180 A23 1.82847 0.00000 0.00000 -0.00018 -0.00018 1.82830 A24 1.89499 0.00000 0.00000 0.00012 0.00012 1.89511 A25 1.96482 0.00000 0.00000 -0.00006 -0.00006 1.96476 A26 1.90100 0.00001 0.00000 0.00006 0.00006 1.90105 A27 1.97793 -0.00001 0.00000 -0.00005 -0.00005 1.97787 A28 1.91522 0.00000 0.00000 0.00008 0.00008 1.91530 A29 1.90229 0.00000 0.00000 -0.00005 -0.00005 1.90223 A30 1.79462 0.00001 0.00000 0.00004 0.00004 1.79466 A31 1.77653 0.00000 0.00000 -0.00007 -0.00007 1.77646 A32 1.80181 0.00000 0.00000 0.00007 0.00007 1.80188 A33 1.91200 0.00000 0.00000 0.00005 0.00005 1.91205 A34 2.08412 0.00000 0.00000 0.00001 0.00001 2.08414 D1 0.00457 0.00000 0.00000 -0.00021 -0.00021 0.00436 D2 3.13723 0.00000 0.00000 0.00001 0.00001 3.13724 D3 -3.13551 0.00000 0.00000 -0.00022 -0.00022 -3.13574 D4 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D5 0.01076 0.00000 0.00000 0.00011 0.00011 0.01087 D6 -3.13687 0.00000 0.00000 0.00022 0.00022 -3.13665 D7 -3.13233 0.00000 0.00000 0.00012 0.00012 -3.13221 D8 0.00322 0.00000 0.00000 0.00023 0.00023 0.00345 D9 -0.01712 0.00000 0.00000 0.00012 0.00012 -0.01700 D10 3.09340 0.00001 0.00000 0.00016 0.00016 3.09356 D11 3.13343 0.00000 0.00000 -0.00010 -0.00010 3.13333 D12 -0.03923 0.00000 0.00000 -0.00007 -0.00007 -0.03930 D13 0.01449 0.00000 0.00000 0.00007 0.00007 0.01456 D14 -3.08796 0.00000 0.00000 -0.00009 -0.00009 -3.08805 D15 -3.09591 0.00000 0.00000 0.00003 0.00003 -3.09587 D16 0.08483 -0.00001 0.00000 -0.00013 -0.00013 0.08471 D17 0.33674 -0.00001 0.00000 -0.00005 -0.00005 0.33669 D18 2.46490 0.00000 0.00000 0.00012 0.00012 2.46502 D19 -1.69248 0.00001 0.00000 0.00030 0.00030 -1.69218 D20 -2.83631 0.00000 0.00000 -0.00001 -0.00001 -2.83632 D21 -0.70815 0.00000 0.00000 0.00016 0.00016 -0.70799 D22 1.41766 0.00001 0.00000 0.00033 0.00033 1.41800 D23 0.00068 0.00000 0.00000 -0.00018 -0.00018 0.00051 D24 -3.13888 0.00000 0.00000 0.00002 0.00002 -3.13886 D25 3.10254 0.00000 0.00000 -0.00002 -0.00002 3.10252 D26 -0.03702 0.00000 0.00000 0.00017 0.00017 -0.03685 D27 -1.28833 -0.00001 0.00000 -0.00009 -0.00009 -1.28842 D28 0.83996 0.00000 0.00000 0.00002 0.00002 0.83997 D29 2.82589 0.00000 0.00000 0.00008 0.00008 2.82597 D30 1.89267 -0.00001 0.00000 -0.00025 -0.00025 1.89243 D31 -2.26223 -0.00001 0.00000 -0.00014 -0.00014 -2.26237 D32 -0.27629 0.00000 0.00000 -0.00008 -0.00008 -0.27637 D33 -0.01337 0.00000 0.00000 0.00009 0.00009 -0.01328 D34 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D35 3.12619 0.00000 0.00000 -0.00010 -0.00010 3.12609 D36 -0.00935 0.00000 0.00000 -0.00022 -0.00022 -0.00957 D37 0.41602 0.00000 0.00000 -0.00015 -0.00015 0.41587 D38 2.39860 0.00000 0.00000 -0.00010 -0.00010 2.39850 D39 2.59361 0.00000 0.00000 -0.00007 -0.00007 2.59354 D40 -1.70700 0.00000 0.00000 -0.00002 -0.00002 -1.70701 D41 -1.72272 0.00000 0.00000 -0.00018 -0.00018 -1.72290 D42 0.25986 0.00000 0.00000 -0.00013 -0.00013 0.25973 D43 -1.10358 -0.00001 0.00000 -0.00012 -0.00012 -1.10369 D44 1.05450 -0.00001 0.00000 -0.00010 -0.00010 1.05441 D45 3.07674 0.00000 0.00000 -0.00011 -0.00011 3.07664 D46 0.46555 0.00000 0.00000 0.00012 0.00012 0.46567 D47 -1.43342 0.00000 0.00000 0.00006 0.00006 -1.43336 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000312 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.969007D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8416 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.2146 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8794 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9059 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2987 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7441 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9552 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3041 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1259 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5457 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0434 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2144 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7037 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9393 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.832 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0483 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0503 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4092 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5029 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.9102 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.2423 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7638 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.5749 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5759 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.919 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3268 -DE/DX = 0.0 ! ! A28 A(14,11,16) 109.734 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9931 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.824 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.7874 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.2363 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5494 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.4115 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2621 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7499 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6518 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.164 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6168 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7296 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4694 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1843 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.9811 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.239 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5322 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2477 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8301 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.927 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3823 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8606 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.2937 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 141.2285 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.9717 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.5085 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -40.5737 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.226 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0392 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8445 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7624 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1213 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.816 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 48.1259 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9117 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.4421 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -129.6159 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8302 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7661 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1177 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5359 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 23.8364 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 137.4297 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 148.603 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -97.8037 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -98.7044 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 14.8889 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -63.2303 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 60.4187 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) 176.2844 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 26.674 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -82.1286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8O2S1|SG3415|02-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.1055553067,-0.9597736973,-0.316698918|C,- 1.8228688875,-1.4991465048,-0.4232375745|C,-0.6968629777,-0.7170541939 ,-0.1139069188|C,-0.8759137115,0.6220365084,0.2843442366|C,-2.16663735 51,1.1569690396,0.3858160153|C,-3.2799199762,0.3667190146,0.0940487899 |H,0.6919045569,-2.2361432171,-0.7760837037|H,-3.9737559637,-1.5738076 022,-0.5527020568|H,-1.6963267946,-2.5328464534,-0.7394570661|C,0.6610 09933,-1.3120368386,-0.1693969141|C,0.3313911302,1.4765008928,0.547238 5252|H,-2.3030606466,2.1937282468,0.6915755267|H,-4.2817559798,0.78329 65242,0.1804435295|H,0.8362429618,1.2178935864,1.4979188835|S,1.935991 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EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 10:04:44 2017.