Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7728. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Opt im.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 2.81772 -1.07106 0.06496 C 1.58611 -1.39157 0.63656 C 0.53582 -0.45907 0.62373 C 0.72859 0.80045 0.02491 C 1.969 1.10906 -0.55412 C 3.01062 0.18075 -0.53079 H -0.96167 -0.26974 2.15668 H 3.62839 -1.79825 0.077 H 1.43653 -2.3705 1.08819 C -0.78856 -0.80167 1.20256 C -0.3571 1.83632 0.00156 H 2.12093 2.07756 -1.02955 H 3.96997 0.42725 -0.98185 H -0.28641 2.49436 -0.89038 S -2.08515 -0.2903 0.00739 O -1.70073 1.33608 -0.04381 O -1.80767 -0.98019 -1.24757 H -0.32937 2.45939 0.92135 H -0.88982 -1.87848 1.42387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,15) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.104 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,16) 1.4345 estimate D2E/DX2 ! ! R18 R(11,18) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9467 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9523 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2565 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8653 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6985 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6654 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6148 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5566 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.672 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7676 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.439 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9207 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6398 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9472 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0277 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0236 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3948 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1636 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.6357 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.4859 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3687 estimate D2E/DX2 ! ! A24 A(15,10,19) 109.7174 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0488 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9384 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.8584 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.9362 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3237 estimate D2E/DX2 ! ! A30 A(16,11,18) 104.1859 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.3823 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.0955 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9525 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6156 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2663 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.949 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3636 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0612 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6192 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5686 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0106 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.624 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2728 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9614 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0713 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2094 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.258 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4614 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 107.6179 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -133.2427 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -11.8087 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.0694 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 45.0701 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 166.504 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4519 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.2768 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8496 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4216 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -150.012 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -30.937 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 87.5506 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.7019 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 149.7769 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -91.7356 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4484 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9936 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2811 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2769 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -59.2821 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 57.542 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 61.6816 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 178.5058 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 177.4973 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -65.6786 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 3.2047 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 126.6271 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -118.8921 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 37.402 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -74.7322 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 2.817723 -1.071062 0.064958 2 6 0 1.586111 -1.391566 0.636557 3 6 0 0.535815 -0.459068 0.623726 4 6 0 0.728588 0.800454 0.024905 5 6 0 1.969002 1.109056 -0.554122 6 6 0 3.010619 0.180748 -0.530790 7 1 0 -0.961668 -0.269740 2.156679 8 1 0 3.628387 -1.798253 0.076995 9 1 0 1.436527 -2.370497 1.088194 10 6 0 -0.788558 -0.801666 1.202559 11 6 0 -0.357099 1.836324 0.001555 12 1 0 2.120932 2.077560 -1.029552 13 1 0 3.969973 0.427245 -0.981852 14 1 0 -0.286410 2.494361 -0.890375 15 16 0 -2.085145 -0.290299 0.007391 16 8 0 -1.700732 1.336076 -0.043806 17 8 0 -1.807666 -0.980194 -1.247568 18 1 0 -0.329372 2.459393 0.921345 19 1 0 -0.889819 -1.878479 1.423868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395104 0.000000 3 C 2.427728 1.404578 0.000000 4 C 2.805113 2.431957 1.407886 0.000000 5 C 2.420021 2.795967 2.429066 1.403258 0.000000 6 C 1.399697 2.421589 2.804804 2.429094 1.395445 7 H 4.393314 3.171820 2.151336 2.923481 4.223547 8 H 1.089095 2.156246 3.414137 3.894204 3.406510 9 H 2.154819 1.088420 2.163463 3.418580 3.884330 10 C 3.791038 2.511452 1.485390 2.501078 3.786941 11 C 4.305393 3.820807 2.540318 1.500763 2.499688 12 H 3.405479 3.885459 3.417661 2.163678 1.089549 13 H 2.160652 3.407362 3.893183 3.414589 2.156781 14 H 4.822919 4.575837 3.419254 2.176529 2.668149 15 S 4.964979 3.884168 2.697737 3.017804 4.325459 16 O 5.120799 4.325074 2.944535 2.488616 3.711995 17 O 4.808867 3.903444 3.043882 3.349997 4.371390 18 H 4.806425 4.310460 3.058519 2.162166 3.046791 19 H 4.030437 2.643326 2.165037 3.428268 4.583739 6 7 8 9 10 6 C 0.000000 7 H 4.817104 0.000000 8 H 2.160436 5.265932 0.000000 9 H 3.407011 3.362466 2.480773 0.000000 10 C 4.289916 1.106010 4.665778 2.724943 0.000000 11 C 3.790231 3.073364 5.394436 4.700555 2.930454 12 H 2.153649 5.016404 4.303347 4.973778 4.662338 13 H 1.088383 5.887041 2.488108 4.304741 5.378242 14 H 4.043823 4.169025 5.889650 5.527214 3.936536 15 S 5.145710 2.425296 5.909587 4.230548 1.836045 16 O 4.875322 2.822587 6.183698 4.986231 2.637315 17 O 5.007737 3.579016 5.654588 4.232436 2.659619 18 H 4.296098 3.061701 5.874039 5.145296 3.305214 19 H 4.824367 1.769241 4.715367 2.401384 1.103974 11 12 13 14 15 11 C 0.000000 12 H 2.694812 0.000000 13 H 4.655765 2.478864 0.000000 14 H 1.110652 2.447118 4.732667 0.000000 15 S 2.740201 4.936911 6.177210 3.434496 0.000000 16 O 1.434453 4.015795 5.819175 2.014599 1.671972 17 O 3.405470 4.983099 5.952529 3.809769 1.458723 18 H 1.111304 3.155279 5.122124 1.812567 3.388046 19 H 4.013294 5.543838 5.892489 4.984130 2.440805 16 17 18 19 16 O 0.000000 17 O 2.612582 0.000000 18 H 2.018412 4.326696 0.000000 19 H 3.625605 2.964107 4.402700 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 -2.823439 -0.914142 0.155663 2 6 0 -1.609010 -1.421603 -0.306896 3 6 0 -0.509644 -0.567295 -0.492345 4 6 0 -0.635845 0.804729 -0.202917 5 6 0 -1.859737 1.302799 0.269469 6 6 0 -2.950171 0.449686 0.443875 7 1 0 1.001436 -0.815192 -2.003447 8 1 0 -3.672374 -1.581264 0.298440 9 1 0 -1.511216 -2.484779 -0.518442 10 6 0 0.796234 -1.102720 -0.955364 11 6 0 0.504438 1.760060 -0.401373 12 1 0 -1.960526 2.361459 0.506529 13 1 0 -3.896333 0.843245 0.810571 14 1 0 0.466396 2.609002 0.313748 15 16 0 2.114374 -0.397430 0.110532 16 8 0 1.818728 1.214568 -0.220444 17 8 0 1.795288 -0.763553 1.486035 18 1 0 0.513930 2.154519 -1.440271 19 1 0 0.839626 -2.205306 -0.921035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721014 0.7881581 0.6593746 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335526158764 -1.727477850680 0.294160019587 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 -3.040587595959 -2.686440926890 -0.579950229653 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 -0.963087894979 -1.072031489869 -0.930396545845 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 -1.201573771280 1.520717312395 -0.383457973687 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 -3.514393912859 2.461934167214 0.509223554379 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 -5.575015144807 0.849782798043 0.838801524022 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 1.892438918964 -1.540489979059 -3.785966103275 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.939780895957 -2.988155814487 0.563969160362 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.855784669177 -4.695551631207 -0.979712595860 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 1.504663804584 -2.083838977961 -1.805376913516 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 0.953249844916 3.326030729483 -0.758485545129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.704856554478 4.462511621839 0.957200691835 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 -7.363002466713 1.593501901473 1.531757056899 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.881360145074 4.930298909079 0.592898219971 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 3.995587076736 -0.751034583898 0.208874748894 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.436898451254 2.295201125931 -0.416578346862 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 3.392602468247 -1.442906480402 2.808199861299 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 0.971187025335 4.071451531112 -2.721718066661 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 1.586662888068 -4.167424931024 -1.740503802025 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 344.5166335348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772090400872E-01 A.U. after 22 cycles NFock= 21 Conv=0.51D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 Alpha occ. eigenvalues -- -0.54735 -0.52823 -0.52636 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47702 -0.46810 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35157 -0.32350 Alpha virt. eigenvalues -- 0.00063 0.00461 0.01189 0.03006 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18103 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23756 0.24178 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99937 -0.98192 1 1 C 1S 0.03879 0.31539 -0.19848 -0.10292 0.37635 2 1PX 0.02194 0.09701 -0.04158 0.05713 0.03212 3 1PY 0.00956 0.07478 -0.03667 -0.10402 0.00179 4 1PZ -0.00437 -0.01678 0.00614 -0.03642 -0.00978 5 2 C 1S 0.07680 0.32294 -0.16512 0.21084 0.25499 6 1PX 0.03218 -0.00439 0.03383 0.14502 -0.12128 7 1PY 0.03038 0.12373 -0.04252 0.00397 0.00505 8 1PZ -0.00084 0.02150 -0.01827 -0.04450 0.03820 9 3 C 1S 0.19458 0.34956 -0.04125 0.38890 -0.09620 10 1PX 0.05638 -0.10115 0.08502 0.08821 -0.08684 11 1PY 0.01967 0.05662 0.05000 -0.11833 -0.14883 12 1PZ 0.00798 0.03381 -0.01973 -0.05005 0.00393 13 4 C 1S 0.15491 0.37769 0.06917 -0.05805 -0.39549 14 1PX 0.04274 -0.07703 0.13681 0.08760 -0.02962 15 1PY -0.03902 -0.05921 0.06419 -0.17607 -0.08997 16 1PZ -0.00762 0.00820 -0.02402 -0.06267 0.00664 17 5 C 1S 0.05697 0.34203 -0.09841 -0.30888 -0.19514 18 1PX 0.02430 0.02681 0.05761 0.04200 -0.16311 19 1PY -0.02306 -0.11714 0.05820 0.02391 -0.04633 20 1PZ -0.00957 -0.03181 -0.00511 -0.00847 0.04527 21 6 C 1S 0.03573 0.31781 -0.18347 -0.29507 0.18298 22 1PX 0.02043 0.11109 -0.03773 -0.04991 -0.04416 23 1PY -0.00580 -0.04054 0.03609 -0.03473 -0.14213 24 1PZ -0.00691 -0.04202 0.01860 0.00899 -0.01203 25 7 H 1S 0.08259 0.03725 0.02934 0.18717 -0.02675 26 8 H 1S 0.00834 0.08982 -0.06507 -0.03931 0.15807 27 9 H 1S 0.02611 0.09301 -0.05304 0.10821 0.10442 28 10 C 1S 0.23713 0.08122 0.03029 0.44594 -0.06249 29 1PX 0.02371 -0.08406 0.00719 -0.09486 0.03072 30 1PY 0.05884 0.02476 0.04057 0.01500 -0.02363 31 1PZ 0.07846 -0.00228 -0.01661 0.01393 -0.00404 32 11 C 1S 0.13840 0.17023 0.36039 -0.16166 -0.27354 33 1PX 0.03384 -0.04594 0.14918 -0.02103 0.20559 34 1PY -0.07554 -0.04640 -0.08138 -0.02183 -0.00200 35 1PZ 0.01619 0.00655 0.01612 -0.02698 0.00383 36 12 H 1S 0.01624 0.10328 -0.01906 -0.13359 -0.10110 37 13 H 1S 0.00741 0.09044 -0.05954 -0.11855 0.07470 38 14 H 1S 0.04193 0.06477 0.13037 -0.08934 -0.12504 39 15 S 1S 0.57343 -0.16796 -0.05310 0.02659 0.08318 40 1PX -0.18068 0.00706 -0.02524 -0.06852 0.01272 41 1PY 0.00908 0.03229 0.17730 -0.05010 0.14032 42 1PZ 0.17273 -0.12590 -0.18236 -0.16482 -0.05021 43 1D 0 0.04642 -0.02785 -0.04171 -0.02203 -0.01827 44 1D+1 -0.00803 0.01164 0.01764 0.02248 0.00243 45 1D-1 -0.03035 0.01488 0.01051 0.01860 -0.00605 46 1D+2 -0.01174 0.00535 -0.01145 0.00945 -0.02365 47 1D-2 0.00447 -0.00419 -0.01567 0.00949 -0.00717 48 16 O 1S 0.28674 0.04789 0.62553 -0.17030 0.43314 49 1PX -0.06856 -0.05933 -0.19120 0.05577 0.05897 50 1PY -0.12483 0.03424 -0.00036 -0.04991 -0.09654 51 1PZ 0.03416 -0.02235 -0.02803 -0.01730 0.01975 52 17 O 1S 0.47865 -0.25614 -0.33198 -0.23449 -0.09929 53 1PX 0.03299 -0.02937 -0.03627 -0.03361 -0.00041 54 1PY 0.07715 -0.02918 -0.00915 -0.03138 0.01706 55 1PZ -0.26289 0.10949 0.11418 0.04293 0.01596 56 18 H 1S 0.04504 0.06658 0.13794 -0.06159 -0.12117 57 19 H 1S 0.08334 0.02787 -0.00767 0.19464 -0.01522 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80820 -0.78448 -0.70461 1 1 C 1S 0.16989 0.27188 0.26244 -0.05533 0.20893 2 1PX 0.10191 -0.13743 -0.02773 0.15718 -0.07409 3 1PY -0.15996 0.06583 -0.10310 -0.21822 -0.12488 4 1PZ -0.06100 0.05360 -0.00963 -0.08697 -0.00472 5 2 C 1S 0.34552 -0.12296 -0.03925 0.32049 -0.14930 6 1PX -0.05209 -0.13262 -0.23153 -0.06169 -0.21539 7 1PY -0.00055 -0.06397 0.00271 -0.18307 -0.01257 8 1PZ 0.01351 0.02908 0.07556 -0.01228 0.05115 9 3 C 1S 0.07489 -0.19303 -0.16120 -0.25310 -0.12622 10 1PX -0.15117 0.19073 -0.00128 -0.08267 0.11633 11 1PY -0.03962 -0.07804 0.20599 -0.26096 0.12342 12 1PZ 0.03225 -0.07522 0.05511 -0.01390 -0.05461 13 4 C 1S 0.02668 -0.18255 0.23770 -0.13988 0.16362 14 1PX 0.12862 0.17100 0.06496 -0.14600 -0.15111 15 1PY 0.00845 0.14586 0.07414 0.30332 0.05242 16 1PZ -0.04356 -0.03746 -0.00944 0.10264 0.05281 17 5 C 1S -0.30932 -0.13755 -0.13249 0.31339 0.11180 18 1PX 0.11910 -0.12389 0.21328 0.04145 0.23509 19 1PY 0.02668 0.02521 -0.00370 0.18038 0.01846 20 1PZ -0.03193 0.04041 -0.06722 0.02102 -0.07044 21 6 C 1S -0.28324 0.24965 -0.17781 -0.18813 -0.20468 22 1PX -0.04487 -0.12301 -0.02666 0.12725 0.08330 23 1PY -0.14700 -0.12007 -0.20097 0.17252 -0.14030 24 1PZ -0.01336 0.01473 -0.02880 -0.00641 -0.05254 25 7 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08225 0.16479 0.16596 -0.02448 0.17948 27 9 H 1S 0.15214 -0.02694 -0.04105 0.24964 -0.07714 28 10 C 1S -0.26096 0.32738 -0.12668 0.09283 0.24588 29 1PX -0.08940 0.08035 0.17922 0.12730 0.02550 30 1PY -0.02482 -0.04386 0.10275 -0.13030 -0.09304 31 1PZ 0.00391 -0.04208 0.05287 -0.02629 -0.19547 32 11 C 1S 0.29790 0.32566 0.02520 0.07284 -0.19853 33 1PX 0.03505 0.01378 -0.24014 -0.03425 0.01501 34 1PY 0.03577 0.08800 -0.06865 0.12857 -0.10315 35 1PZ -0.00676 -0.03948 0.00166 0.02828 0.04942 36 12 H 1S -0.13454 -0.03366 -0.08266 0.24651 0.03863 37 13 H 1S -0.13803 0.15176 -0.11405 -0.11384 -0.18172 38 14 H 1S 0.13760 0.16293 -0.01149 0.10597 -0.12046 39 15 S 1S -0.22251 0.00795 0.35015 0.15177 -0.29712 40 1PX 0.05611 -0.07149 -0.02059 0.00508 -0.00106 41 1PY -0.06074 -0.17854 0.09496 -0.02703 -0.02839 42 1PZ 0.18550 -0.07078 -0.11447 -0.05803 -0.01110 43 1D 0 0.02962 0.01206 -0.02341 -0.00319 0.00671 44 1D+1 -0.02319 0.01484 0.01149 0.00597 0.00561 45 1D-1 -0.01077 0.01949 0.00232 0.00735 0.00313 46 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 47 1D-2 -0.00424 0.01284 -0.00615 0.00658 0.00745 48 16 O 1S -0.03996 -0.24067 -0.19235 -0.00987 0.20684 49 1PX -0.14976 -0.16742 0.10767 0.03657 0.05966 50 1PY 0.20094 0.15141 -0.28472 -0.01873 0.09290 51 1PZ -0.02206 -0.06617 0.04776 0.01341 -0.01938 52 17 O 1S 0.29132 -0.02801 -0.32223 -0.11932 0.30769 53 1PX 0.02086 -0.01789 0.00584 0.01219 -0.03203 54 1PY 0.00053 -0.04206 0.04362 -0.00283 -0.06215 55 1PZ -0.00101 -0.01522 -0.08311 -0.04581 0.17359 56 18 H 1S 0.13886 0.18010 -0.00250 0.04491 -0.14358 57 19 H 1S -0.10166 0.17164 -0.11247 0.12374 0.16663 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60553 -0.57989 -0.56725 1 1 C 1S -0.01634 -0.04393 0.06565 -0.14793 0.07912 2 1PX 0.22499 0.03885 -0.20315 0.18032 0.23956 3 1PY 0.13193 0.28155 0.05861 0.11928 0.02088 4 1PZ -0.03986 0.01497 0.11119 -0.00573 -0.06157 5 2 C 1S -0.05145 -0.00927 -0.09743 0.13778 -0.03222 6 1PX -0.07156 0.15465 0.18512 -0.02246 -0.17053 7 1PY 0.23884 0.15511 0.04438 -0.19486 0.21823 8 1PZ 0.07876 -0.06578 0.01963 0.01276 0.09284 9 3 C 1S -0.07894 -0.03201 0.09507 -0.20780 0.04337 10 1PX -0.16264 -0.18182 0.04112 -0.06426 0.13270 11 1PY 0.08481 -0.15892 -0.16575 0.03851 -0.02853 12 1PZ 0.10261 -0.07638 0.10411 0.10115 -0.04456 13 4 C 1S -0.06494 -0.00212 0.01749 0.16378 -0.19069 14 1PX -0.20311 -0.11453 -0.07733 0.15204 0.15274 15 1PY -0.14762 0.17596 0.05860 0.09808 -0.03104 16 1PZ 0.05719 -0.03244 0.22025 0.10868 0.04623 17 5 C 1S 0.00091 -0.12165 0.00718 -0.13431 0.03484 18 1PX 0.01969 0.12995 0.21949 0.02455 -0.20403 19 1PY -0.24668 -0.14399 0.06633 -0.25652 0.05536 20 1PZ -0.04392 -0.11209 0.03022 0.01160 0.12431 21 6 C 1S -0.07062 0.06366 -0.04039 0.15703 -0.04722 22 1PX 0.28187 -0.00388 -0.09860 -0.02975 0.26676 23 1PY -0.09113 -0.20519 -0.17947 0.03639 0.00380 24 1PZ -0.09965 -0.06060 0.04067 0.05134 -0.05668 25 7 H 1S 0.01102 0.12649 -0.18945 0.04478 0.10858 26 8 H 1S -0.17747 -0.15625 0.12515 -0.22501 -0.10402 27 9 H 1S -0.18726 -0.08271 -0.06590 0.20303 -0.19397 28 10 C 1S 0.02795 0.04666 0.00635 0.02162 0.05163 29 1PX 0.25742 -0.01499 -0.13107 0.19413 -0.12621 30 1PY -0.07228 -0.18351 -0.18459 -0.16199 0.24052 31 1PZ 0.03625 -0.21997 0.22647 -0.06389 -0.09498 32 11 C 1S -0.00888 0.10825 -0.03838 0.00488 0.06933 33 1PX 0.26722 -0.22735 0.03972 -0.07672 -0.02038 34 1PY 0.09816 0.26267 0.11269 -0.28911 0.10203 35 1PZ -0.03259 -0.06304 0.41935 0.29176 0.28520 36 12 H 1S -0.16148 -0.17346 0.04338 -0.24553 0.09346 37 13 H 1S -0.23488 -0.02918 0.00266 0.12020 -0.19927 38 14 H 1S 0.01755 0.16277 0.21597 -0.02945 0.21918 39 15 S 1S 0.14037 0.01167 0.02146 -0.07912 -0.06593 40 1PX -0.03523 0.17938 -0.01268 -0.08755 -0.08652 41 1PY -0.26570 0.19158 -0.06899 0.01358 0.22386 42 1PZ -0.05226 0.02040 0.13565 -0.03924 0.02115 43 1D 0 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0.85009 38 14 H 1S 0.00000 0.00000 0.85355 39 15 S 1S 0.00000 0.00000 0.00000 1.83438 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 41 42 43 44 45 41 1PY 0.73857 42 1PZ 0.00000 0.76695 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09338 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10802 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 0.05198 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38013 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46551 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 1.87778 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77187 54 1PY 0.00000 0.00000 0.00000 1.65141 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36794 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 0.86076 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02437 3 1PY 1.00491 4 1PZ 0.97659 5 2 C 1S 1.10822 6 1PX 0.98561 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07875 10 1PX 0.92137 11 1PY 0.94389 12 1PZ 0.95549 13 4 C 1S 1.10108 14 1PX 0.98443 15 1PY 0.98574 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06044 20 1PZ 0.98888 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02285 25 7 H 1S 0.80712 26 8 H 1S 0.85443 27 9 H 1S 0.84620 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18801 31 1PZ 1.17273 32 11 C 1S 1.09685 33 1PX 0.80119 34 1PY 0.99356 35 1PZ 1.11937 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85355 39 15 S 1S 1.83438 40 1PX 1.07473 41 1PY 0.73857 42 1PZ 0.76695 43 1D 0 0.09151 44 1D+1 0.09338 45 1D-1 0.10802 46 1D+2 0.05198 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38013 50 1PY 1.46551 51 1PZ 1.87778 52 17 O 1S 1.88394 53 1PX 1.77187 54 1PY 1.65141 55 1PZ 1.36794 56 18 H 1S 0.86076 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194253 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111324 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125200 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164446 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 0.807118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846205 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609073 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010967 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 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 0.850091 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853552 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777251 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585866 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675154 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860755 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 0.810779 Mulliken charges: 1 1 C -0.111152 2 C -0.194253 3 C 0.100500 4 C -0.111324 5 C -0.125200 6 C -0.164446 7 H 0.192882 8 H 0.145570 9 H 0.153795 10 C -0.609073 11 C -0.010967 12 H 0.147115 13 H 0.149909 14 H 0.146448 15 S 1.222749 16 O -0.585866 17 O -0.675154 18 H 0.139245 19 H 0.189221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034418 2 C -0.040458 3 C 0.100500 4 C -0.111324 5 C 0.021915 6 C -0.014536 10 C -0.226969 11 C 0.274726 15 S 1.222749 16 O -0.585866 17 O -0.675154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6184 Y= 0.1598 Z= -3.7742 Tot= 3.8279 N-N= 3.445166335348D+02 E-N=-6.173552759795D+02 KE=-3.445378867451D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160610 -0.946821 2 O -1.103384 -1.079034 3 O -1.066609 -0.930372 4 O -0.999372 -0.990453 5 O -0.981918 -0.939560 6 O -0.920227 -0.884581 7 O -0.864862 -0.843797 8 O -0.808203 -0.729557 9 O -0.784475 -0.773746 10 O -0.704609 -0.677334 11 O -0.649154 -0.585668 12 O -0.614000 -0.546833 13 O -0.605529 -0.563889 14 O -0.579895 -0.574308 15 O -0.567251 -0.527882 16 O -0.547351 -0.484170 17 O -0.528226 -0.507404 18 O -0.526362 -0.456190 19 O -0.514897 -0.487298 20 O -0.490340 -0.426837 21 O -0.477016 -0.449574 22 O -0.468104 -0.387541 23 O -0.447663 -0.433643 24 O -0.439972 -0.360065 25 O -0.406693 -0.299234 26 O -0.398218 -0.294312 27 O -0.359301 -0.384733 28 O -0.351571 -0.381440 29 O -0.323498 -0.280617 30 V 0.000631 -0.244964 31 V 0.004607 -0.274506 32 V 0.011890 -0.160589 33 V 0.030057 -0.154389 34 V 0.053171 -0.121436 35 V 0.090118 -0.236924 36 V 0.115163 -0.137756 37 V 0.123885 -0.211235 38 V 0.138620 -0.195343 39 V 0.160813 -0.229685 40 V 0.169831 -0.217471 41 V 0.174435 -0.173056 42 V 0.178791 -0.214515 43 V 0.181034 -0.221548 44 V 0.188141 -0.220744 45 V 0.193079 -0.243354 46 V 0.200373 -0.248419 47 V 0.202286 -0.261649 48 V 0.209570 -0.247692 49 V 0.211051 -0.232292 50 V 0.216525 -0.130291 51 V 0.220709 -0.229564 52 V 0.222612 -0.147361 53 V 0.223792 -0.208093 54 V 0.227153 -0.189567 55 V 0.237556 -0.121035 56 V 0.241777 -0.103812 57 V 0.274402 -0.031708 Total kinetic energy from orbitals=-3.445378867451D+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 0.000059455 0.000034366 0.000098825 2 6 0.000042309 0.000025983 0.000033508 3 6 0.000019752 -0.000043088 -0.000045197 4 6 -0.000026685 -0.000000571 -0.000070423 5 6 0.000027920 -0.000038090 -0.000018339 6 6 0.000034653 0.000034365 0.000064250 7 1 0.000004908 -0.000022337 -0.000015876 8 1 -0.000002686 0.000014023 0.000014356 9 1 0.000003395 0.000005567 0.000004404 10 6 0.000014703 -0.000083780 -0.000065853 11 6 -0.000134108 0.000025010 -0.000184669 12 1 0.000001869 -0.000005811 -0.000002706 13 1 -0.000001229 0.000004921 0.000011067 14 1 -0.000058540 -0.000154001 0.000127559 15 16 -0.000074252 -0.000019962 0.000051786 16 8 0.000216531 0.000117721 0.000249197 17 8 -0.000108998 0.000198566 -0.000022366 18 1 -0.000021006 -0.000099354 -0.000211449 19 1 0.000002008 0.000006473 -0.000018074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249197 RMS 0.000082173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263124 RMS 0.000093705 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01077 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04493 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09314 0.10238 0.12345 0.12453 Eigenvalues --- 0.15147 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21046 0.21783 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39568 0.40418 Eigenvalues --- 0.41478 0.44352 0.45263 0.45801 0.46253 Eigenvalues --- 0.92148 RFO step: Lambda=-2.13610652D-05 EMin= 1.07665327D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00689451 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00002891 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 0.00001 0.00000 -0.00002 -0.00002 2.63635 R2 2.64504 0.00000 0.00000 -0.00011 -0.00011 2.64493 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65427 0.00003 0.00000 0.00012 0.00012 2.65439 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05680 R6 2.66052 -0.00002 0.00000 0.00022 0.00021 2.66073 R7 2.80698 0.00007 0.00000 0.00039 0.00039 2.80738 R8 2.65177 0.00003 0.00000 0.00012 0.00012 2.65189 R9 2.83603 0.00001 0.00000 0.00006 0.00006 2.83609 R10 2.63701 0.00000 0.00000 -0.00006 -0.00006 2.63695 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09006 -0.00003 0.00000 -0.00008 -0.00008 2.08998 R14 3.46962 0.00010 0.00000 0.00051 0.00051 3.47013 R15 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R16 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09822 R17 2.71072 -0.00023 0.00000 -0.00075 -0.00075 2.70997 R18 2.10006 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75648 A1 2.09614 0.00000 0.00000 -0.00009 -0.00009 2.09605 A2 2.09346 0.00000 0.00000 0.00005 0.00005 2.09351 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09360 A4 2.09887 0.00001 0.00000 0.00031 0.00031 2.09918 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09225 0.00000 0.00000 -0.00014 -0.00014 2.09211 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10601 0.00008 0.00000 -0.00063 -0.00063 2.10538 A9 2.08767 -0.00007 0.00000 0.00101 0.00099 2.08867 A10 2.08666 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12358 -0.00007 0.00000 0.00072 0.00071 2.12428 A12 2.07289 0.00007 0.00000 -0.00061 -0.00060 2.07228 A13 2.10206 0.00001 0.00000 0.00028 0.00028 2.10234 A14 2.09301 0.00000 0.00000 -0.00011 -0.00011 2.09290 A15 2.08811 -0.00001 0.00000 -0.00016 -0.00016 2.08795 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A19 1.94421 -0.00007 0.00000 -0.00113 -0.00113 1.94308 A20 1.88781 0.00022 0.00000 0.00291 0.00291 1.89072 A21 1.96586 -0.00005 0.00000 -0.00012 -0.00012 1.96574 A22 1.89344 -0.00018 0.00000 -0.00164 -0.00164 1.89180 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.91493 0.00005 0.00000 0.00035 0.00036 1.91529 A25 1.95562 0.00004 0.00000 0.00049 0.00049 1.95611 A26 2.02351 0.00023 0.00000 0.00176 0.00175 2.02526 A27 1.93484 -0.00010 0.00000 -0.00091 -0.00091 1.93394 A28 1.81403 -0.00003 0.00000 0.00006 0.00007 1.81409 A29 1.90806 0.00001 0.00000 -0.00020 -0.00020 1.90786 A30 1.81839 -0.00017 0.00000 -0.00132 -0.00132 1.81707 A31 1.69964 -0.00009 0.00000 0.00057 0.00056 1.70020 A32 1.86917 0.00026 0.00000 0.00175 0.00175 1.87092 A33 1.97139 -0.00016 0.00000 -0.00119 -0.00119 1.97021 A34 2.15750 0.00002 0.00000 0.00046 0.00044 2.15794 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00247 -0.00804 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12948 D3 -3.14070 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00635 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -0.00023 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13406 0.00000 0.00000 0.00045 0.00045 3.13451 D8 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11758 0.00008 0.00000 0.00621 0.00620 3.12378 D11 -3.12890 -0.00002 0.00000 -0.00179 -0.00179 -3.13069 D12 -0.01678 0.00002 0.00000 0.00305 0.00305 -0.01373 D13 0.00124 0.00003 0.00000 0.00135 0.00135 0.00260 D14 -3.12779 0.00008 0.00000 0.00624 0.00625 -3.12155 D15 -3.11119 -0.00001 0.00000 -0.00341 -0.00342 -3.11460 D16 0.04296 0.00004 0.00000 0.00148 0.00148 0.04444 D17 1.87829 -0.00011 0.00000 -0.01084 -0.01084 1.86745 D18 -2.32552 -0.00024 0.00000 -0.01168 -0.01168 -2.33721 D19 -0.20610 -0.00006 0.00000 -0.00930 -0.00930 -0.21540 D20 -1.29275 -0.00007 0.00000 -0.00602 -0.00602 -1.29877 D21 0.78662 -0.00020 0.00000 -0.00686 -0.00686 0.77976 D22 2.90604 -0.00002 0.00000 -0.00448 -0.00448 2.90156 D23 -0.00789 -0.00008 0.00000 -0.00299 -0.00299 -0.01088 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12962 D25 3.12152 -0.00013 0.00000 -0.00773 -0.00773 3.11379 D26 -0.02481 -0.00005 0.00000 -0.00409 -0.00409 -0.02890 D27 -2.61820 0.00001 0.00000 0.00503 0.00503 -2.61317 D28 -0.53995 0.00017 0.00000 0.00679 0.00679 -0.53316 D29 1.52805 0.00003 0.00000 0.00559 0.00559 1.53364 D30 0.53585 0.00006 0.00000 0.00988 0.00988 0.54573 D31 2.61410 0.00022 0.00000 0.01164 0.01164 2.62574 D32 -1.60109 0.00009 0.00000 0.01045 0.01045 -1.59064 D33 0.00783 0.00005 0.00000 0.00190 0.00191 0.00973 D34 -3.14148 0.00006 0.00000 0.00241 0.00241 -3.13907 D35 -3.12905 -0.00002 0.00000 -0.00173 -0.00173 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03467 0.00014 0.00000 0.00479 0.00479 -1.02987 D38 1.00430 0.00001 0.00000 0.00426 0.00426 1.00856 D39 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D40 3.11551 -0.00006 0.00000 0.00365 0.00365 3.11917 D41 3.09791 0.00003 0.00000 0.00284 0.00284 3.10075 D42 -1.14631 -0.00011 0.00000 0.00231 0.00231 -1.14400 D43 0.05593 -0.00021 0.00000 -0.00859 -0.00859 0.04734 D44 2.21006 -0.00004 0.00000 -0.00684 -0.00684 2.20322 D45 -2.07506 -0.00010 0.00000 -0.00754 -0.00754 -2.08259 D46 0.65279 0.00001 0.00000 0.00280 0.00280 0.65559 D47 -1.30432 -0.00019 0.00000 0.00090 0.00090 -1.30342 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.036056 0.001800 NO RMS Displacement 0.006893 0.001200 NO Predicted change in Energy=-1.071327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.820887 -1.069158 0.069221 2 6 0 1.587464 -1.392040 0.635533 3 6 0 0.535269 -0.461654 0.618781 4 6 0 0.727730 0.797909 0.019678 5 6 0 1.969092 1.107575 -0.556899 6 6 0 3.013006 0.182059 -0.527885 7 1 0 -0.956750 -0.277962 2.156829 8 1 0 3.633415 -1.794143 0.086140 9 1 0 1.438809 -2.370346 1.088813 10 6 0 -0.788275 -0.805332 1.199403 11 6 0 -0.356519 1.835372 -0.001518 12 1 0 2.121044 2.076243 -1.031973 13 1 0 3.973647 0.430443 -0.975140 14 1 0 -0.290219 2.490082 -0.895830 15 16 0 -2.091276 -0.285491 0.014498 16 8 0 -1.701693 1.339506 -0.035338 17 8 0 -1.826746 -0.971127 -1.245518 18 1 0 -0.321624 2.461426 0.915542 19 1 0 -0.890053 -1.882971 1.416331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395096 0.000000 3 C 2.427988 1.404640 0.000000 4 C 2.805298 2.431932 1.408000 0.000000 5 C 2.419864 2.795640 2.429105 1.403322 0.000000 6 C 1.399639 2.421466 2.805065 2.429317 1.395413 7 H 4.388011 3.166787 2.150687 2.926156 4.224285 8 H 1.089078 2.156254 3.414344 3.894374 3.406381 9 H 2.154716 1.088414 2.163428 3.418556 3.884006 10 C 3.791170 2.511238 1.485599 2.502080 3.787728 11 C 4.305486 3.821138 2.540942 1.500792 2.499321 12 H 3.405284 3.885134 3.417688 2.163661 1.089543 13 H 2.160636 3.407283 3.893439 3.414772 2.156774 14 H 4.824779 4.576204 3.418804 2.176655 2.670335 15 S 4.974583 3.891435 2.700913 3.020030 4.330556 16 O 5.125068 4.327813 2.945513 2.489669 3.714900 17 O 4.831008 3.920759 3.051931 3.354930 4.382189 18 H 4.801735 4.309550 3.060511 2.161251 3.041114 19 H 4.030890 2.643625 2.165126 3.428553 4.583853 6 7 8 9 10 6 C 0.000000 7 H 4.814382 0.000000 8 H 2.160395 5.258914 0.000000 9 H 3.406844 3.355210 2.480657 0.000000 10 C 4.290478 1.105969 4.665667 2.724225 0.000000 11 C 3.790014 3.079760 5.394501 4.701074 2.932907 12 H 2.153517 5.018322 4.303177 4.973463 4.663330 13 H 1.088376 5.883867 2.488143 4.304617 5.378818 14 H 4.046437 4.174334 5.891838 5.527396 3.936726 15 S 5.154268 2.424209 5.920579 4.238193 1.836313 16 O 4.879618 2.824312 6.188529 4.988935 2.638038 17 O 5.026732 3.579572 5.680143 4.250972 2.661493 18 H 4.289377 3.073829 5.868569 5.145403 3.312106 19 H 4.824748 1.768852 4.715831 2.401749 1.103957 11 12 13 14 15 11 C 0.000000 12 H 2.694100 0.000000 13 H 4.655331 2.478715 0.000000 14 H 1.110331 2.450303 4.735922 0.000000 15 S 2.740018 4.941309 6.186699 3.431663 0.000000 16 O 1.434057 4.018629 5.824011 2.014083 1.671788 17 O 3.403754 4.991704 5.973446 3.803047 1.458668 18 H 1.110927 3.147667 5.113602 1.811871 3.389558 19 H 4.015100 5.544030 5.892927 4.982919 2.441314 16 17 18 19 16 O 0.000000 17 O 2.611360 0.000000 18 H 2.016796 4.326430 0.000000 19 H 3.626356 2.965517 4.409953 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 -2.829070 -0.912917 0.154412 2 6 0 -1.613034 -1.422996 -0.300964 3 6 0 -0.511666 -0.570655 -0.484041 4 6 0 -0.637268 0.802207 -0.197793 5 6 0 -1.861991 1.302264 0.270511 6 6 0 -2.954779 0.451358 0.440666 7 1 0 0.993842 -0.829070 -1.998016 8 1 0 -3.679912 -1.578374 0.293433 9 1 0 -1.516352 -2.486449 -0.511594 10 6 0 0.793274 -1.108974 -0.947019 11 6 0 0.501938 1.757883 -0.400949 12 1 0 -1.962571 2.361615 0.504523 13 1 0 -3.902070 0.847073 0.802069 14 1 0 0.468182 2.605715 0.315206 15 16 0 2.118325 -0.395843 0.105468 16 8 0 1.817888 1.214009 -0.230670 17 8 0 1.812080 -0.753811 1.485970 18 1 0 0.504681 2.153652 -1.438985 19 1 0 0.836848 -2.211289 -0.905467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9767386 0.7856602 0.6574033 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 344.4169851975 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 -0.000730 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772252649897E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.000002534 -0.000041309 -0.000032979 2 6 0.000027451 0.000083022 0.000169808 3 6 -0.000059783 0.000052736 -0.000009023 4 6 -0.000050518 -0.000150694 0.000101684 5 6 0.000023345 0.000087597 0.000164479 6 6 0.000006366 0.000004346 -0.000017808 7 1 0.000006892 0.000012644 0.000061826 8 1 0.000001891 0.000008224 0.000021148 9 1 -0.000019950 -0.000027855 -0.000050377 10 6 0.000012221 0.000057340 -0.000310539 11 6 -0.000099375 -0.000059213 -0.000288102 12 1 -0.000028013 -0.000022230 -0.000076639 13 1 -0.000002683 0.000002644 -0.000003991 14 1 0.000031679 -0.000086771 -0.000048157 15 16 0.000024628 -0.000133903 0.000082662 16 8 0.000088579 0.000007424 0.000296242 17 8 0.000010153 0.000130567 0.000043081 18 1 0.000040174 0.000079643 0.000000311 19 1 -0.000010524 -0.000004211 -0.000103626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310539 RMS 0.000093507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178258 RMS 0.000057092 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1261D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00375 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05851 0.06597 0.07169 Eigenvalues --- 0.07738 0.09339 0.10253 0.12377 0.12478 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21104 0.21694 0.22000 0.22644 0.23618 Eigenvalues --- 0.24407 0.24777 0.31305 0.32504 0.32656 Eigenvalues --- 0.33033 0.33246 0.34522 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37596 0.39524 0.40650 Eigenvalues --- 0.41477 0.44349 0.45289 0.45804 0.46259 Eigenvalues --- 0.92107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44416308D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08284 -1.08284 Iteration 1 RMS(Cart)= 0.01383907 RMS(Int)= 0.00010892 Iteration 2 RMS(Cart)= 0.00012937 RMS(Int)= 0.00002390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63635 0.00000 -0.00002 -0.00004 -0.00005 2.63629 R2 2.64493 0.00002 -0.00012 -0.00003 -0.00014 2.64479 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65439 -0.00002 0.00013 -0.00004 0.00008 2.65447 R5 2.05680 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66065 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65189 -0.00002 0.00013 -0.00004 0.00008 2.65198 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83603 R10 2.63695 0.00001 -0.00007 -0.00002 -0.00008 2.63687 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08998 0.00006 -0.00008 0.00038 0.00030 2.09028 R14 3.47013 -0.00018 0.00055 -0.00171 -0.00116 3.46897 R15 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08605 R16 2.09822 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R17 2.70997 -0.00007 -0.00081 -0.00048 -0.00129 2.70868 R18 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09897 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00078 3.15844 R20 2.75648 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09605 -0.00002 -0.00010 -0.00020 -0.00030 2.09575 A2 2.09351 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09360 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09918 -0.00001 0.00033 0.00034 0.00066 2.09984 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09157 A6 2.09211 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10538 -0.00001 -0.00068 -0.00153 -0.00216 2.10321 A9 2.08867 -0.00002 0.00108 0.00168 0.00268 2.09135 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08624 A11 2.12428 0.00003 0.00076 0.00185 0.00253 2.12681 A12 2.07228 -0.00005 -0.00065 -0.00175 -0.00235 2.06993 A13 2.10234 -0.00001 0.00030 0.00028 0.00057 2.10291 A14 2.09290 0.00000 -0.00012 -0.00019 -0.00031 2.09259 A15 2.08795 0.00001 -0.00017 -0.00009 -0.00026 2.08769 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09308 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09492 A19 1.94308 -0.00004 -0.00122 -0.00052 -0.00174 1.94135 A20 1.89072 0.00015 0.00315 0.00352 0.00661 1.89733 A21 1.96574 -0.00005 -0.00013 -0.00122 -0.00133 1.96441 A22 1.89180 -0.00007 -0.00177 -0.00066 -0.00243 1.88937 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.91529 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A25 1.95611 -0.00003 0.00053 -0.00083 -0.00028 1.95583 A26 2.02526 0.00004 0.00190 0.00148 0.00328 2.02853 A27 1.93394 -0.00006 -0.00098 -0.00101 -0.00198 1.93196 A28 1.81409 0.00006 0.00007 0.00063 0.00074 1.81483 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81707 -0.00004 -0.00142 -0.00016 -0.00156 1.81551 A31 1.70020 -0.00002 0.00061 0.00036 0.00090 1.70110 A32 1.87092 0.00005 0.00190 0.00050 0.00240 1.87333 A33 1.97021 -0.00011 -0.00128 -0.00199 -0.00327 1.96694 A34 2.15794 -0.00002 0.00048 0.00031 0.00068 2.15863 D1 -0.00804 0.00000 -0.00267 0.00100 -0.00167 -0.00971 D2 3.12948 -0.00004 0.00075 -0.00320 -0.00246 3.12702 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00316 -0.00200 -0.00728 D5 -0.00023 0.00001 0.00090 0.00055 0.00145 0.00122 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13451 0.00000 0.00049 0.00051 0.00099 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00205 -0.00057 0.00625 D10 3.12378 -0.00004 0.00672 -0.00196 0.00475 3.12853 D11 -3.13069 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01373 0.00000 0.00330 0.00225 0.00554 -0.00819 D13 0.00260 0.00002 0.00146 0.00154 0.00300 0.00560 D14 -3.12155 0.00001 0.00676 0.00115 0.00792 -3.11363 D15 -3.11460 0.00004 -0.00370 0.00150 -0.00221 -3.11682 D16 0.04444 0.00003 0.00160 0.00111 0.00270 0.04714 D17 1.86745 -0.00005 -0.01173 -0.01018 -0.02190 1.84555 D18 -2.33721 -0.00008 -0.01265 -0.00908 -0.02175 -2.35895 D19 -0.21540 -0.00005 -0.01007 -0.00925 -0.01933 -0.23473 D20 -1.29877 -0.00008 -0.00651 -0.01011 -0.01662 -1.31539 D21 0.77976 -0.00010 -0.00743 -0.00901 -0.01646 0.76329 D22 2.90156 -0.00007 -0.00485 -0.00918 -0.01405 2.88751 D23 -0.01088 -0.00001 -0.00324 0.00000 -0.00324 -0.01412 D24 3.12962 -0.00005 0.00071 -0.00449 -0.00379 3.12584 D25 3.11379 0.00000 -0.00837 0.00041 -0.00795 3.10584 D26 -0.02890 -0.00004 -0.00442 -0.00408 -0.00849 -0.03739 D27 -2.61317 0.00005 0.00545 0.01213 0.01760 -2.59557 D28 -0.53316 0.00014 0.00735 0.01342 0.02079 -0.51237 D29 1.53364 0.00008 0.00606 0.01347 0.01952 1.55316 D30 0.54573 0.00003 0.01070 0.01173 0.02245 0.56818 D31 2.62574 0.00013 0.01261 0.01302 0.02564 2.65138 D32 -1.59064 0.00007 0.01131 0.01307 0.02437 -1.56627 D33 0.00973 0.00000 0.00206 -0.00105 0.00102 0.01075 D34 -3.13907 -0.00001 0.00261 -0.00157 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00343 0.00156 -3.12921 D36 0.00361 0.00003 -0.00132 0.00291 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01010 -1.01977 D38 1.00856 -0.00004 0.00462 0.00302 0.00764 1.01620 D39 1.08073 0.00007 0.00453 0.00593 0.01046 1.09119 D40 3.11917 -0.00005 0.00395 0.00406 0.00800 3.12717 D41 3.10075 0.00006 0.00308 0.00503 0.00812 3.10888 D42 -1.14400 -0.00006 0.00250 0.00316 0.00566 -1.13834 D43 0.04734 -0.00015 -0.00931 -0.01793 -0.02724 0.02009 D44 2.20322 -0.00012 -0.00740 -0.01759 -0.02500 2.17823 D45 -2.08259 -0.00008 -0.00816 -0.01742 -0.02557 -2.10816 D46 0.65559 0.00000 0.00303 0.00872 0.01171 0.66730 D47 -1.30342 -0.00001 0.00098 0.00859 0.00957 -1.29385 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058128 0.001800 NO RMS Displacement 0.013834 0.001200 NO Predicted change in Energy=-1.619335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.825935 -1.065563 0.077469 2 6 0 1.590311 -1.391456 0.637147 3 6 0 0.534714 -0.465020 0.613266 4 6 0 0.726538 0.794501 0.013974 5 6 0 1.969351 1.106086 -0.558535 6 6 0 3.016532 0.184593 -0.522168 7 1 0 -0.949619 -0.299423 2.159064 8 1 0 3.641033 -1.787423 0.101196 9 1 0 1.442243 -2.369886 1.090393 10 6 0 -0.787721 -0.813573 1.193169 11 6 0 -0.355432 1.834286 -0.008004 12 1 0 2.119717 2.073423 -1.036874 13 1 0 3.978342 0.435305 -0.965578 14 1 0 -0.298359 2.476309 -0.911681 15 16 0 -2.101298 -0.276587 0.028711 16 8 0 -1.703088 1.346082 -0.014560 17 8 0 -1.857506 -0.949973 -1.241856 18 1 0 -0.304856 2.472597 0.899586 19 1 0 -0.889630 -1.893884 1.395948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395067 0.000000 3 C 2.428461 1.404685 0.000000 4 C 2.805590 2.431637 1.407955 0.000000 5 C 2.419565 2.794825 2.428924 1.403366 0.000000 6 C 1.399565 2.421167 2.805464 2.429714 1.395371 7 H 4.378906 3.155949 2.149455 2.933868 4.228615 8 H 1.089050 2.156268 3.414701 3.894640 3.406195 9 H 2.154502 1.088430 2.163278 3.418224 3.883193 10 C 3.790355 2.509611 1.485467 2.503873 3.788799 11 C 4.305522 3.821982 2.542664 1.500765 2.497594 12 H 3.404958 3.884329 3.417439 2.163533 1.089569 13 H 2.160693 3.407122 3.893830 3.415081 2.156775 14 H 4.825400 4.574445 3.416268 2.176173 2.672962 15 S 4.990239 3.903986 2.706616 3.023921 4.338988 16 O 5.131915 4.331895 2.946526 2.491613 3.720257 17 O 4.867094 3.951329 3.065840 3.361187 4.397629 18 H 4.795446 4.311779 3.068623 2.159650 3.027455 19 H 4.028638 2.641651 2.164024 3.427720 4.581877 6 7 8 9 10 6 C 0.000000 7 H 4.811822 0.000000 8 H 2.160424 5.246241 0.000000 9 H 3.406480 3.339143 2.480414 0.000000 10 C 4.290811 1.106126 4.664188 2.721288 0.000000 11 C 3.788930 3.098702 5.394482 4.702464 2.939531 12 H 2.153341 5.026454 4.302992 4.972649 4.664872 13 H 1.088369 5.881158 2.488434 4.304406 5.379149 14 H 4.048726 4.190263 5.892719 5.524816 3.936139 15 S 5.168011 2.421837 5.938202 4.250382 1.835702 16 O 4.886873 2.828436 6.196118 4.992238 2.638298 17 O 5.055832 3.579628 5.721804 4.282976 2.663155 18 H 4.276443 3.112250 5.861334 5.151543 3.334406 19 H 4.822586 1.768686 4.713239 2.399494 1.103892 11 12 13 14 15 11 C 0.000000 12 H 2.691119 0.000000 13 H 4.653568 2.478508 0.000000 14 H 1.109992 2.454604 4.739069 0.000000 15 S 2.739558 4.947220 6.201405 3.422479 0.000000 16 O 1.433374 4.023430 5.832032 2.013827 1.671377 17 O 3.395690 5.000125 6.004369 3.778805 1.458500 18 H 1.110729 3.128541 5.096585 1.811282 3.397593 19 H 4.019415 5.542050 5.890593 4.977283 2.439903 16 17 18 19 16 O 0.000000 17 O 2.608059 0.000000 18 H 2.014882 4.325562 0.000000 19 H 3.626104 2.964079 4.433339 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 -2.838450 -0.910081 0.152956 2 6 0 -1.620579 -1.424816 -0.292072 3 6 0 -0.515313 -0.576559 -0.470919 4 6 0 -0.639361 0.797778 -0.191366 5 6 0 -1.865254 1.302073 0.269401 6 6 0 -2.961793 0.455191 0.435090 7 1 0 0.982098 -0.862654 -1.986198 8 1 0 -3.692240 -1.572637 0.287465 9 1 0 -1.525209 -2.489459 -0.497307 10 6 0 0.788058 -1.122680 -0.928724 11 6 0 0.498534 1.754110 -0.398538 12 1 0 -1.963635 2.362056 0.501601 13 1 0 -3.909980 0.854834 0.789739 14 1 0 0.473551 2.594961 0.325638 15 16 0 2.124732 -0.394143 0.097112 16 8 0 1.816991 1.210884 -0.253154 17 8 0 1.838871 -0.731704 1.486917 18 1 0 0.487083 2.159678 -1.432512 19 1 0 0.830685 -2.224036 -0.867286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9852641 0.7816786 0.6542822 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 344.2776036238 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003193 -0.001193 -0.000247 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772484724292E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 -0.000034879 -0.000078904 -0.000081968 2 6 0.000043750 -0.000062113 0.000017023 3 6 -0.000014666 0.000244095 -0.000055304 4 6 -0.000109257 -0.000338724 0.000338298 5 6 0.000060753 0.000117437 0.000029734 6 6 -0.000019657 -0.000000022 -0.000065709 7 1 0.000031149 0.000032347 0.000137365 8 1 0.000006379 0.000005807 0.000021827 9 1 0.000009539 -0.000020533 0.000010178 10 6 -0.000190114 0.000197483 -0.000252446 11 6 -0.000064583 -0.000062570 -0.000391552 12 1 0.000008478 0.000018517 -0.000010649 13 1 0.000001105 0.000004962 0.000004280 14 1 0.000128289 0.000020611 -0.000265684 15 16 0.000103105 -0.000117014 0.000013456 16 8 -0.000059865 0.000058221 0.000518247 17 8 0.000152984 -0.000113264 -0.000054591 18 1 -0.000011069 0.000234573 0.000174541 19 1 -0.000041440 -0.000140908 -0.000087046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518247 RMS 0.000145799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307673 RMS 0.000085293 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 5.0454D-01 2.6962D-01 Trust test= 1.43D+00 RLast= 8.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02648 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10323 0.12366 0.12503 Eigenvalues --- 0.15785 0.15999 0.16000 0.16002 0.16008 Eigenvalues --- 0.21219 0.21715 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25805 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33421 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35607 0.38696 0.39696 0.40807 Eigenvalues --- 0.41478 0.44523 0.45347 0.45805 0.46263 Eigenvalues --- 0.92349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.47068003D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78748 -0.76180 -0.02568 Iteration 1 RMS(Cart)= 0.01694734 RMS(Int)= 0.00019097 Iteration 2 RMS(Cart)= 0.00022090 RMS(Int)= 0.00006093 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00007 2.63622 R2 2.64479 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65447 0.00009 0.00007 0.00049 0.00055 2.65502 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66065 -0.00018 -0.00006 -0.00009 -0.00019 2.66046 R7 2.80713 -0.00006 -0.00019 0.00036 0.00019 2.80731 R8 2.65198 0.00008 0.00007 0.00044 0.00050 2.65247 R9 2.83603 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63687 0.00001 -0.00006 -0.00005 -0.00010 2.63677 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.09028 0.00013 0.00023 0.00048 0.00071 2.09098 R14 3.46897 -0.00031 -0.00090 -0.00149 -0.00235 3.46662 R15 2.08605 0.00013 -0.00010 0.00060 0.00050 2.08656 R16 2.09758 0.00023 -0.00052 0.00056 0.00004 2.09762 R17 2.70868 0.00007 -0.00104 -0.00040 -0.00146 2.70723 R18 2.09897 0.00028 -0.00031 0.00058 0.00026 2.09924 R19 3.15844 0.00013 -0.00062 0.00002 -0.00059 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09575 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09984 -0.00002 0.00053 0.00027 0.00077 2.10060 A5 2.09157 0.00000 -0.00026 -0.00026 -0.00051 2.09106 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09152 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08798 A8 2.10321 -0.00005 -0.00172 -0.00112 -0.00272 2.10049 A9 2.09135 0.00002 0.00214 0.00128 0.00326 2.09461 A10 2.08624 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12681 0.00016 0.00201 0.00213 0.00393 2.13074 A12 2.06993 -0.00017 -0.00187 -0.00190 -0.00362 2.06631 A13 2.10291 -0.00002 0.00045 0.00027 0.00068 2.10359 A14 2.09259 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08769 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09308 0.00000 -0.00023 -0.00005 -0.00028 2.09280 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09492 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.94135 0.00001 -0.00140 -0.00030 -0.00169 1.93965 A20 1.89733 -0.00007 0.00528 0.00139 0.00658 1.90391 A21 1.96441 0.00001 -0.00105 -0.00062 -0.00164 1.96277 A22 1.88937 0.00009 -0.00195 0.00039 -0.00156 1.88781 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A25 1.95583 -0.00010 -0.00021 -0.00094 -0.00109 1.95474 A26 2.02853 -0.00015 0.00263 0.00084 0.00318 2.03172 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81483 0.00016 0.00058 0.00126 0.00195 1.81678 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90758 A30 1.81551 0.00001 -0.00126 -0.00132 -0.00250 1.81301 A31 1.70110 0.00012 0.00072 -0.00005 0.00051 1.70161 A32 1.87333 -0.00019 0.00194 -0.00009 0.00186 1.87518 A33 1.96694 0.00002 -0.00260 -0.00071 -0.00330 1.96365 A34 2.15863 -0.00008 0.00055 -0.00060 -0.00035 2.15828 D1 -0.00971 0.00003 -0.00138 -0.00089 -0.00227 -0.01198 D2 3.12702 0.00000 -0.00192 0.00104 -0.00089 3.12613 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00728 -0.00002 -0.00155 -0.00008 -0.00164 -0.00891 D5 0.00122 -0.00001 0.00116 0.00010 0.00126 0.00248 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13273 D7 3.13551 0.00001 0.00079 0.00122 0.00201 3.13751 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00033 0.00659 D10 3.12853 -0.00007 0.00390 0.00034 0.00422 3.13275 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00819 -0.00004 0.00444 -0.00158 0.00284 -0.00535 D13 0.00560 -0.00001 0.00240 0.00018 0.00258 0.00818 D14 -3.11363 -0.00008 0.00639 -0.00092 0.00546 -3.10817 D15 -3.11682 0.00004 -0.00183 0.00061 -0.00123 -3.11804 D16 0.04714 -0.00002 0.00217 -0.00049 0.00166 0.04880 D17 1.84555 0.00000 -0.01753 -0.00718 -0.02470 1.82085 D18 -2.35895 0.00008 -0.01743 -0.00601 -0.02348 -2.38243 D19 -0.23473 -0.00004 -0.01546 -0.00679 -0.02226 -0.25700 D20 -1.31539 -0.00005 -0.01324 -0.00760 -0.02084 -1.33623 D21 0.76329 0.00003 -0.01314 -0.00643 -0.01962 0.74368 D22 2.88751 -0.00009 -0.01118 -0.00720 -0.01840 2.86911 D23 -0.01412 0.00003 -0.00263 -0.00097 -0.00361 -0.01773 D24 3.12584 -0.00001 -0.00296 0.00063 -0.00234 3.12350 D25 3.10584 0.00010 -0.00646 0.00015 -0.00629 3.09955 D26 -0.03739 0.00005 -0.00679 0.00175 -0.00502 -0.04241 D27 -2.59557 0.00007 0.01399 0.01301 0.02705 -2.56852 D28 -0.51237 0.00009 0.01655 0.01458 0.03117 -0.48120 D29 1.55316 0.00006 0.01552 0.01344 0.02894 1.58210 D30 0.56818 0.00001 0.01793 0.01190 0.02987 0.59805 D31 2.65138 0.00002 0.02049 0.01346 0.03398 2.68536 D32 -1.56627 0.00000 0.01946 0.01233 0.03175 -1.53452 D33 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00118 -0.00077 0.00043 -3.12878 D36 0.00519 0.00002 0.00122 0.00002 0.00124 0.00643 D37 -1.01977 -0.00004 0.00808 0.00138 0.00952 -1.01025 D38 1.01620 -0.00003 0.00613 0.00056 0.00670 1.02290 D39 1.09119 -0.00001 0.00835 0.00206 0.01042 1.10162 D40 3.12717 0.00000 0.00639 0.00124 0.00760 3.13477 D41 3.10888 0.00003 0.00647 0.00193 0.00843 3.11731 D42 -1.13834 0.00004 0.00452 0.00110 0.00561 -1.13273 D43 0.02009 -0.00009 -0.02167 -0.02061 -0.04229 -0.02220 D44 2.17823 -0.00019 -0.01986 -0.02033 -0.04020 2.13803 D45 -2.10816 -0.00011 -0.02033 -0.02017 -0.04046 -2.14863 D46 0.66730 0.00007 0.00930 0.01266 0.02190 0.68920 D47 -1.29385 0.00022 0.00756 0.01301 0.02058 -1.27327 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056173 0.001800 NO RMS Displacement 0.016934 0.001200 NO Predicted change in Energy=-1.451251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830895 -1.062067 0.085751 2 6 0 1.593050 -1.391396 0.638368 3 6 0 0.533943 -0.468714 0.608260 4 6 0 0.724923 0.790891 0.009117 5 6 0 1.969304 1.104554 -0.559483 6 6 0 3.019898 0.187357 -0.515796 7 1 0 -0.942039 -0.326691 2.163215 8 1 0 3.648933 -1.780250 0.117114 9 1 0 1.446216 -2.369718 1.092377 10 6 0 -0.787501 -0.823701 1.186770 11 6 0 -0.354685 1.833542 -0.016480 12 1 0 2.118544 2.071197 -1.039715 13 1 0 3.983158 0.441140 -0.954255 14 1 0 -0.310031 2.455858 -0.934552 15 16 0 -2.111196 -0.266322 0.045545 16 8 0 -1.704343 1.354166 0.014716 17 8 0 -1.887231 -0.922717 -1.237449 18 1 0 -0.284692 2.490841 0.876317 19 1 0 -0.889938 -1.907578 1.370846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395028 0.000000 3 C 2.429212 1.404976 0.000000 4 C 2.806143 2.431455 1.407853 0.000000 5 C 2.419279 2.793954 2.428798 1.403629 0.000000 6 C 1.399515 2.420837 2.806048 2.430369 1.395316 7 H 4.369401 3.144110 2.148622 2.944128 4.235264 8 H 1.089016 2.156286 3.415335 3.895158 3.406028 9 H 2.154201 1.088485 2.163430 3.418065 3.882374 10 C 3.789703 2.507996 1.485565 2.506232 3.790454 11 C 4.306149 3.823967 2.545651 1.501110 2.495435 12 H 3.404624 3.883511 3.417299 2.163657 1.089630 13 H 2.160777 3.406942 3.894403 3.415626 2.156750 14 H 4.825166 4.571341 3.412577 2.175720 2.676204 15 S 5.005905 3.916461 2.711894 3.026979 4.346935 16 O 5.139223 4.335880 2.947051 2.493722 3.726620 17 O 4.902141 3.981294 3.078123 3.363589 4.409345 18 H 4.791141 4.319062 3.082367 2.158979 3.010616 19 H 4.026283 2.639734 2.163169 3.426925 4.579778 6 7 8 9 10 6 C 0.000000 7 H 4.810228 0.000000 8 H 2.160494 5.232245 0.000000 9 H 3.406072 3.320304 2.480035 0.000000 10 C 4.291533 1.106501 4.662735 2.718193 0.000000 11 C 3.787750 3.124526 5.395025 4.705338 2.948912 12 H 2.153087 5.037440 4.302788 4.971878 4.667201 13 H 1.088358 5.879265 2.488797 4.304149 5.379870 14 H 4.050911 4.211671 5.892708 5.520782 3.934907 15 S 5.181607 2.419731 5.956189 4.263252 1.834458 16 O 4.895032 2.832390 6.204242 4.995467 2.637691 17 O 5.082614 3.579546 5.763620 4.316686 2.663841 18 H 4.261963 3.166497 5.855938 5.164084 3.366807 19 H 4.820268 1.769114 4.710563 2.397652 1.104158 11 12 13 14 15 11 C 0.000000 12 H 2.687071 0.000000 13 H 4.651353 2.478139 0.000000 14 H 1.110012 2.461097 4.742462 0.000000 15 S 2.738359 4.953028 6.216209 3.408086 0.000000 16 O 1.432604 4.029941 5.841249 2.014682 1.671066 17 O 3.381778 5.004883 6.033388 3.740865 1.458453 18 H 1.110868 3.102067 5.076102 1.811384 3.410023 19 H 4.025810 5.540074 5.888093 4.968976 2.437542 16 17 18 19 16 O 0.000000 17 O 2.604910 0.000000 18 H 2.012411 4.323022 0.000000 19 H 3.625095 2.961038 4.467323 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 -2.848413 -0.906064 0.151098 2 6 0 -1.628690 -1.426594 -0.281831 3 6 0 -0.518802 -0.583121 -0.456928 4 6 0 -0.640507 0.792897 -0.185245 5 6 0 -1.867727 1.302503 0.266868 6 6 0 -2.968737 0.460574 0.427621 7 1 0 0.970486 -0.904156 -1.972030 8 1 0 -3.705948 -1.564866 0.279816 9 1 0 -1.535716 -2.492492 -0.481875 10 6 0 0.783044 -1.139332 -0.907181 11 6 0 0.496718 1.750338 -0.393465 12 1 0 -1.963900 2.363605 0.495137 13 1 0 -3.918078 0.865276 0.773294 14 1 0 0.483158 2.578940 0.345020 15 16 0 2.130786 -0.393406 0.089023 16 8 0 1.816949 1.205406 -0.282153 17 8 0 1.863430 -0.704526 1.488598 18 1 0 0.468736 2.173267 -1.420293 19 1 0 0.824347 -2.239317 -0.820616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945074 0.7778653 0.6512607 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 344.1466652695 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003845 -0.001095 -0.000055 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772715462355E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.000112333 -0.000103005 -0.000060588 2 6 0.000049890 -0.000030583 0.000018360 3 6 0.000021593 0.000325033 -0.000178070 4 6 -0.000192236 -0.000410648 0.000451787 5 6 0.000102521 0.000142388 0.000083500 6 6 -0.000086454 0.000040531 -0.000101141 7 1 0.000069295 0.000004715 0.000093905 8 1 -0.000005608 -0.000013270 -0.000024114 9 1 -0.000002476 -0.000005177 0.000002453 10 6 -0.000200733 0.000212730 -0.000076305 11 6 0.000100373 -0.000079396 -0.000460357 12 1 0.000007155 0.000016863 0.000017400 13 1 -0.000004075 -0.000008759 -0.000019761 14 1 0.000193896 0.000017264 -0.000333122 15 16 0.000046532 -0.000051580 -0.000111455 16 8 -0.000166867 0.000136187 0.000737462 17 8 0.000238569 -0.000332664 -0.000194376 18 1 -0.000041819 0.000284292 0.000195037 19 1 -0.000017222 -0.000144922 -0.000040615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737462 RMS 0.000190835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370789 RMS 0.000127194 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6863D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04626 0.06248 0.06695 0.07178 Eigenvalues --- 0.08402 0.09522 0.10395 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16920 Eigenvalues --- 0.21484 0.21771 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26313 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33422 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35603 0.39247 0.40257 0.41468 Eigenvalues --- 0.41967 0.44727 0.45347 0.45806 0.46632 Eigenvalues --- 0.93414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15533569D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92635 -0.25204 -0.95171 0.27740 Iteration 1 RMS(Cart)= 0.03152864 RMS(Int)= 0.00071909 Iteration 2 RMS(Cart)= 0.00082043 RMS(Int)= 0.00025868 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63622 -0.00008 -0.00010 -0.00027 -0.00030 2.63592 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65502 0.00002 0.00053 0.00032 0.00080 2.65582 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66046 -0.00028 -0.00030 -0.00039 -0.00086 2.65960 R7 2.80731 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65247 0.00005 0.00048 0.00043 0.00085 2.65332 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63677 -0.00006 -0.00013 -0.00029 -0.00038 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R13 2.09098 0.00008 0.00088 0.00023 0.00111 2.09209 R14 3.46662 -0.00026 -0.00310 -0.00111 -0.00403 3.46259 R15 2.08656 0.00014 0.00039 0.00066 0.00106 2.08761 R16 2.09762 0.00029 -0.00023 0.00038 0.00015 2.09777 R17 2.70723 0.00020 -0.00201 -0.00049 -0.00263 2.70460 R18 2.09924 0.00032 0.00019 0.00029 0.00048 2.09972 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15720 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00065 2.09473 A2 2.09375 0.00001 0.00018 0.00010 0.00026 2.09401 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10060 -0.00002 0.00107 0.00035 0.00130 2.10190 A5 2.09106 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09152 0.00001 -0.00042 -0.00016 -0.00052 2.09100 A7 2.08798 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10049 -0.00012 -0.00380 -0.00160 -0.00491 2.09559 A9 2.09461 0.00007 0.00456 0.00176 0.00574 2.10036 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08531 A11 2.13074 0.00024 0.00515 0.00293 0.00725 2.13799 A12 2.06631 -0.00026 -0.00477 -0.00265 -0.00677 2.05954 A13 2.10359 -0.00003 0.00094 0.00034 0.00112 2.10471 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09280 -0.00001 -0.00042 -0.00011 -0.00052 2.09228 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09511 A19 1.93965 0.00002 -0.00242 -0.00087 -0.00329 1.93637 A20 1.90391 -0.00021 0.00975 0.00154 0.01099 1.91490 A21 1.96277 0.00004 -0.00238 -0.00068 -0.00292 1.95985 A22 1.88781 0.00021 -0.00263 0.00046 -0.00217 1.88564 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00033 1.85514 A24 1.91243 -0.00004 -0.00248 -0.00040 -0.00271 1.90972 A25 1.95474 -0.00017 -0.00133 -0.00147 -0.00255 1.95219 A26 2.03172 -0.00023 0.00467 0.00122 0.00465 2.03637 A27 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A28 1.81678 0.00021 0.00228 0.00208 0.00483 1.82161 A29 1.90758 0.00002 -0.00014 0.00022 0.00000 1.90758 A30 1.81301 0.00003 -0.00301 -0.00225 -0.00494 1.80807 A31 1.70161 0.00014 0.00092 -0.00079 -0.00054 1.70107 A32 1.87518 -0.00033 0.00286 0.00010 0.00300 1.87818 A33 1.96365 0.00014 -0.00493 -0.00030 -0.00513 1.95852 A34 2.15828 -0.00015 0.00001 -0.00137 -0.00269 2.15559 D1 -0.01198 0.00008 -0.00255 0.00013 -0.00245 -0.01442 D2 3.12613 0.00000 -0.00267 0.00095 -0.00175 3.12438 D3 3.13617 0.00006 -0.00304 0.00008 -0.00297 3.13320 D4 -0.00891 -0.00001 -0.00316 0.00090 -0.00227 -0.01118 D5 0.00248 -0.00002 0.00192 0.00007 0.00199 0.00446 D6 -3.13273 -0.00001 0.00129 -0.00012 0.00119 -3.13154 D7 3.13751 0.00000 0.00240 0.00012 0.00251 3.14002 D8 0.00230 0.00000 0.00178 -0.00007 0.00171 0.00402 D9 0.00659 -0.00005 -0.00045 -0.00014 -0.00057 0.00602 D10 3.13275 -0.00011 0.00539 0.00060 0.00595 3.13870 D11 -3.13152 0.00002 -0.00032 -0.00096 -0.00126 -3.13278 D12 -0.00535 -0.00003 0.00552 -0.00022 0.00525 -0.00010 D13 0.00818 -0.00004 0.00404 -0.00005 0.00399 0.01216 D14 -3.10817 -0.00012 0.00867 -0.00125 0.00735 -3.10082 D15 -3.11804 0.00002 -0.00168 -0.00076 -0.00245 -3.12049 D16 0.04880 -0.00006 0.00295 -0.00196 0.00092 0.04971 D17 1.82085 0.00004 -0.03465 -0.00991 -0.04452 1.77632 D18 -2.38243 0.00019 -0.03317 -0.00890 -0.04223 -2.42466 D19 -0.25700 0.00001 -0.03108 -0.00878 -0.03991 -0.29690 D20 -1.33623 -0.00002 -0.02884 -0.00918 -0.03802 -1.37425 D21 0.74368 0.00013 -0.02737 -0.00817 -0.03573 0.70795 D22 2.86911 -0.00005 -0.02527 -0.00805 -0.03341 2.83571 D23 -0.01773 0.00009 -0.00470 0.00025 -0.00448 -0.02221 D24 3.12350 0.00000 -0.00490 0.00099 -0.00394 3.11955 D25 3.09955 0.00018 -0.00904 0.00148 -0.00749 3.09206 D26 -0.04241 0.00009 -0.00924 0.00222 -0.00696 -0.04936 D27 -2.56852 0.00007 0.03553 0.01960 0.05537 -2.51315 D28 -0.48120 0.00004 0.04101 0.02213 0.06331 -0.41790 D29 1.58210 0.00005 0.03842 0.02018 0.05854 1.64064 D30 0.59805 -0.00002 0.04006 0.01838 0.05860 0.65665 D31 2.68536 -0.00004 0.04554 0.02091 0.06654 2.75190 D32 -1.53452 -0.00004 0.04295 0.01896 0.06177 -1.47274 D33 0.01244 -0.00007 0.00173 -0.00026 0.00149 0.01393 D34 -3.13553 -0.00007 0.00235 -0.00007 0.00229 -3.13324 D35 -3.12878 0.00003 0.00193 -0.00100 0.00096 -3.12783 D36 0.00643 0.00002 0.00255 -0.00081 0.00175 0.00818 D37 -1.01025 -0.00012 0.01430 0.00120 0.01573 -0.99452 D38 1.02290 0.00000 0.01018 0.00058 0.01082 1.03372 D39 1.10162 -0.00008 0.01555 0.00133 0.01694 1.11856 D40 3.13477 0.00003 0.01142 0.00071 0.01203 -3.13639 D41 3.11731 0.00000 0.01250 0.00129 0.01392 3.13123 D42 -1.13273 0.00011 0.00837 0.00067 0.00901 -1.12372 D43 -0.02220 -0.00006 -0.05517 -0.03095 -0.08608 -0.10828 D44 2.13803 -0.00026 -0.05220 -0.03046 -0.08266 2.05536 D45 -2.14863 -0.00014 -0.05264 -0.03029 -0.08274 -2.23137 D46 0.68920 0.00012 0.02741 0.01926 0.04642 0.73562 D47 -1.27327 0.00037 0.02526 0.01964 0.04491 -1.22836 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108296 0.001800 NO RMS Displacement 0.031457 0.001200 NO Predicted change in Energy=-2.514696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839021 -1.055946 0.100236 2 6 0 1.597727 -1.391109 0.641078 3 6 0 0.532640 -0.475107 0.600056 4 6 0 0.722173 0.784693 0.001936 5 6 0 1.969544 1.102763 -0.558718 6 6 0 3.025526 0.192696 -0.503664 7 1 0 -0.928377 -0.377042 2.170101 8 1 0 3.661456 -1.768394 0.143022 9 1 0 1.452668 -2.369590 1.095485 10 6 0 -0.787246 -0.841904 1.175299 11 6 0 -0.353816 1.831439 -0.032561 12 1 0 2.116866 2.068471 -1.041614 13 1 0 3.990931 0.451603 -0.934286 14 1 0 -0.334357 2.413004 -0.977924 15 16 0 -2.127330 -0.247623 0.076018 16 8 0 -1.704075 1.368591 0.072024 17 8 0 -1.936721 -0.870813 -1.228845 18 1 0 -0.248461 2.526183 0.828151 19 1 0 -0.890957 -1.931523 1.324873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394867 0.000000 3 C 2.430347 1.405401 0.000000 4 C 2.806896 2.430888 1.407398 0.000000 5 C 2.418727 2.792339 2.428400 1.404078 0.000000 6 C 1.399495 2.420223 2.806891 2.431363 1.395117 7 H 4.351843 3.122090 2.146911 2.962243 4.246671 8 H 1.088950 2.156243 3.416279 3.895837 3.405665 9 H 2.153637 1.088555 2.163554 3.417452 3.880823 10 C 3.788322 2.505018 1.485780 2.510168 3.793209 11 C 4.306836 3.827157 2.550719 1.501539 2.491146 12 H 3.404015 3.881965 3.416818 2.163851 1.089718 13 H 2.160981 3.406580 3.895225 3.416466 2.156634 14 H 4.823523 4.563485 3.403365 2.174345 2.683361 15 S 5.031761 3.937373 2.720626 3.031638 4.360139 16 O 5.149650 4.340699 2.946343 2.496503 3.736840 17 O 4.960690 4.032326 3.098259 3.365299 4.427525 18 H 4.784773 4.334579 3.109644 2.158135 2.978098 19 H 4.022326 2.636887 2.161743 3.424935 4.575726 6 7 8 9 10 6 C 0.000000 7 H 4.806970 0.000000 8 H 2.160667 5.206868 0.000000 9 H 3.405358 3.285486 2.479389 0.000000 10 C 4.292614 1.107088 4.659928 2.712454 0.000000 11 C 3.785151 3.171628 5.395558 4.710044 2.965392 12 H 2.152577 5.056594 4.302401 4.970386 4.671065 13 H 1.088336 5.875667 2.489484 4.303705 5.380937 14 H 4.055059 4.248208 5.891276 5.510507 3.928855 15 S 5.204021 2.416489 5.985590 4.284676 1.832325 16 O 4.907471 2.837405 6.215677 4.998649 2.635162 17 O 5.126484 3.579581 5.833289 4.374563 2.664966 18 H 4.235313 3.269836 5.848097 5.189787 3.428528 19 H 4.816086 1.769809 4.706150 2.395224 1.104717 11 12 13 14 15 11 C 0.000000 12 H 2.679299 0.000000 13 H 4.646922 2.477480 0.000000 14 H 1.110094 2.476137 4.749434 0.000000 15 S 2.734893 4.962519 6.240413 3.377052 0.000000 16 O 1.431211 4.040991 5.855478 2.017255 1.670721 17 O 3.352439 5.010590 6.080511 3.662511 1.458549 18 H 1.111123 3.049638 5.038106 1.811655 3.433635 19 H 4.036215 5.535993 5.883530 4.948494 2.433882 16 17 18 19 16 O 0.000000 17 O 2.600253 0.000000 18 H 2.007625 4.315210 0.000000 19 H 3.622368 2.956384 4.531079 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 -2.865063 -0.898614 0.147553 2 6 0 -1.642587 -1.429230 -0.264337 3 6 0 -0.524549 -0.594368 -0.432115 4 6 0 -0.641878 0.784313 -0.174738 5 6 0 -1.871584 1.303767 0.260492 6 6 0 -2.980081 0.470577 0.413398 7 1 0 0.950309 -0.978974 -1.944100 8 1 0 -3.728620 -1.551039 0.267651 9 1 0 -1.553673 -2.497358 -0.454467 10 6 0 0.774701 -1.168677 -0.867615 11 6 0 0.494963 1.743195 -0.381512 12 1 0 -1.963720 2.366883 0.481353 13 1 0 -3.931025 0.884079 0.743849 14 1 0 0.504183 2.544866 0.386307 15 16 0 2.140689 -0.392774 0.075501 16 8 0 1.815559 1.193296 -0.336787 17 8 0 1.904057 -0.654274 1.490771 18 1 0 0.437480 2.202766 -1.391504 19 1 0 0.813586 -2.264803 -0.735723 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112672 0.7717145 0.6464234 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 343.9589856499 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006946 -0.001809 0.000005 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773084189617E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 -0.000187667 -0.000135532 -0.000059039 2 6 0.000088807 -0.000106541 -0.000053602 3 6 -0.000007210 0.000397114 -0.000249120 4 6 -0.000218693 -0.000413377 0.000646309 5 6 0.000199939 0.000163604 0.000039359 6 6 -0.000144781 0.000069683 -0.000150214 7 1 0.000083696 -0.000020957 0.000036486 8 1 -0.000006712 -0.000029899 -0.000069029 9 1 -0.000004958 0.000013877 0.000027951 10 6 -0.000208081 0.000071896 0.000188121 11 6 0.000301511 0.000028002 -0.000636454 12 1 0.000017374 0.000037168 0.000086713 13 1 0.000000748 -0.000025280 -0.000031126 14 1 0.000252612 0.000003044 -0.000437190 15 16 -0.000080918 -0.000042083 -0.000261386 16 8 -0.000351157 0.000334606 0.001082124 17 8 0.000342166 -0.000617256 -0.000389585 18 1 -0.000091408 0.000377385 0.000216621 19 1 0.000014734 -0.000105454 0.000013059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082124 RMS 0.000273250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656983 RMS 0.000198876 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.69D-05 DEPred=-2.51D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.1996D-01 7.2562D-01 Trust test= 1.47D+00 RLast= 2.42D-01 DXMaxT set to 6.20D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02085 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08799 0.09672 0.10479 0.12383 0.12516 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17561 Eigenvalues --- 0.21597 0.21999 0.22248 0.22765 0.23695 Eigenvalues --- 0.24583 0.26295 0.31468 0.32516 0.32997 Eigenvalues --- 0.33138 0.33390 0.34860 0.34913 0.34988 Eigenvalues --- 0.35000 0.35185 0.39264 0.40629 0.41460 Eigenvalues --- 0.43607 0.44810 0.45438 0.45815 0.47094 Eigenvalues --- 0.94778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.42068450D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.80972 9.21948 -2.67949 -2.76974 1.03946 Iteration 1 RMS(Cart)= 0.05445285 RMS(Int)= 0.00242493 Iteration 2 RMS(Cart)= 0.00271151 RMS(Int)= 0.00101240 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00101240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63592 -0.00013 0.00106 -0.00034 0.00097 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64478 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65582 0.00004 -0.00142 -0.00023 -0.00182 2.65400 R5 2.05707 0.00000 -0.00012 -0.00004 -0.00016 2.05691 R6 2.65960 -0.00021 0.00291 -0.00200 0.00019 2.65979 R7 2.80772 -0.00006 -0.00198 0.00039 -0.00117 2.80655 R8 2.65332 0.00012 -0.00188 -0.00015 -0.00227 2.65105 R9 2.83750 0.00003 -0.00117 -0.00089 -0.00276 2.83474 R10 2.63639 -0.00011 0.00128 -0.00045 0.00099 2.63738 R11 2.05927 0.00000 -0.00018 0.00003 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R13 2.09209 0.00001 -0.00161 0.00055 -0.00107 2.09103 R14 3.46259 -0.00015 0.00648 -0.00196 0.00523 3.46783 R15 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08637 R16 2.09777 0.00038 -0.00106 0.00082 -0.00024 2.09753 R17 2.70460 0.00047 0.00479 -0.00171 0.00256 2.70716 R18 2.09972 0.00040 -0.00106 0.00055 -0.00051 2.09920 R19 3.15720 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00171 0.00041 -0.00129 2.75496 A1 2.09473 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09337 A3 2.09443 -0.00001 -0.00060 0.00029 -0.00038 2.09405 A4 2.10190 -0.00002 -0.00206 0.00010 -0.00243 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00116 2.09144 A6 2.09100 0.00000 0.00095 0.00007 0.00126 2.09227 A7 2.08721 0.00005 0.00108 0.00010 0.00136 2.08857 A8 2.09559 -0.00022 0.00852 -0.00027 0.01019 2.10577 A9 2.10036 0.00017 -0.00962 0.00018 -0.01164 2.08872 A10 2.08531 -0.00001 0.00074 0.00024 0.00165 2.08696 A11 2.13799 0.00035 -0.01388 0.00207 -0.01503 2.12296 A12 2.05954 -0.00034 0.01316 -0.00239 0.01329 2.07284 A13 2.10471 -0.00003 -0.00167 0.00002 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00117 2.09304 A15 2.08661 0.00003 0.00104 -0.00024 0.00111 2.08773 A16 2.09228 0.00001 0.00089 -0.00020 0.00074 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00028 2.09550 A18 2.09511 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93637 0.00007 0.00651 -0.00110 0.00543 1.94180 A20 1.91490 -0.00040 -0.01539 0.00036 -0.01610 1.89880 A21 1.95985 0.00008 0.00462 -0.00061 0.00453 1.96438 A22 1.88564 0.00034 0.00103 0.00220 0.00318 1.88882 A23 1.85514 -0.00005 0.00095 0.00024 0.00100 1.85614 A24 1.90972 -0.00001 0.00286 -0.00100 0.00255 1.91226 A25 1.95219 -0.00024 0.00650 -0.00150 0.00601 1.95820 A26 2.03637 -0.00035 -0.00450 -0.00017 -0.00948 2.02689 A27 1.92851 0.00028 0.00033 0.00033 0.00175 1.93026 A28 1.82161 0.00029 -0.01344 0.00258 -0.00897 1.81264 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A30 1.80807 0.00004 0.01137 -0.00172 0.01082 1.81890 A31 1.70107 0.00024 0.00580 -0.00202 0.00121 1.70228 A32 1.87818 -0.00053 -0.00390 0.00017 -0.00352 1.87466 A33 1.95852 0.00028 0.00571 -0.00043 0.00565 1.96417 A34 2.15559 -0.00026 0.01209 -0.00191 0.00487 2.16046 D1 -0.01442 0.00013 0.00141 -0.00003 0.00129 -0.01313 D2 3.12438 0.00003 -0.00049 0.00059 0.00000 3.12438 D3 3.13320 0.00011 0.00103 0.00060 0.00160 3.13480 D4 -0.01118 0.00000 -0.00087 0.00121 0.00030 -0.01088 D5 0.00446 -0.00004 -0.00235 0.00087 -0.00148 0.00298 D6 -3.13154 -0.00003 -0.00159 0.00066 -0.00087 -3.13242 D7 3.14002 -0.00002 -0.00197 0.00025 -0.00179 3.13824 D8 0.00402 -0.00001 -0.00121 0.00004 -0.00118 0.00284 D9 0.00602 -0.00008 0.00180 -0.00063 0.00126 0.00728 D10 3.13870 -0.00015 -0.00820 0.00167 -0.00676 3.13194 D11 -3.13278 0.00003 0.00371 -0.00124 0.00255 -3.13023 D12 -0.00010 -0.00005 -0.00630 0.00106 -0.00546 -0.00556 D13 0.01216 -0.00007 -0.00400 0.00044 -0.00357 0.00860 D14 -3.10082 -0.00020 -0.00405 0.00372 -0.00069 -3.10151 D15 -3.12049 0.00001 0.00608 -0.00186 0.00425 -3.11623 D16 0.04971 -0.00012 0.00603 0.00141 0.00713 0.05684 D17 1.77632 0.00011 0.07858 -0.01041 0.06826 1.84458 D18 -2.42466 0.00032 0.07408 -0.00814 0.06527 -2.35939 D19 -0.29690 0.00008 0.07000 -0.00958 0.06023 -0.23668 D20 -1.37425 0.00003 0.06847 -0.00810 0.06031 -1.31394 D21 0.70795 0.00024 0.06397 -0.00583 0.05732 0.76527 D22 2.83571 0.00000 0.05989 -0.00726 0.05228 2.88798 D23 -0.02221 0.00016 0.00312 0.00040 0.00342 -0.01879 D24 3.11955 0.00003 0.00142 0.00075 0.00206 3.12161 D25 3.09206 0.00030 0.00258 -0.00265 0.00017 3.09223 D26 -0.04936 0.00017 0.00087 -0.00230 -0.00119 -0.05055 D27 -2.51315 0.00010 -0.12180 0.01143 -0.10938 -2.62253 D28 -0.41790 0.00003 -0.13813 0.01357 -0.12371 -0.54161 D29 1.64064 0.00005 -0.12597 0.01145 -0.11472 1.52592 D30 0.65665 -0.00004 -0.12160 0.01462 -0.10635 0.55030 D31 2.75190 -0.00011 -0.13793 0.01676 -0.12068 2.63122 D32 -1.47274 -0.00009 -0.12577 0.01464 -0.11169 -1.58444 D33 0.01393 -0.00010 0.00009 -0.00107 -0.00089 0.01304 D34 -3.13324 -0.00011 -0.00067 -0.00086 -0.00150 -3.13474 D35 -3.12783 0.00002 0.00179 -0.00142 0.00046 -3.12736 D36 0.00818 0.00001 0.00103 -0.00121 -0.00014 0.00804 D37 -0.99452 -0.00021 -0.02116 -0.00198 -0.02227 -1.01679 D38 1.03372 0.00004 -0.01368 -0.00324 -0.01667 1.01705 D39 1.11856 -0.00016 -0.02177 -0.00175 -0.02330 1.09526 D40 -3.13639 0.00009 -0.01429 -0.00301 -0.01769 3.12910 D41 3.13123 -0.00004 -0.01868 -0.00080 -0.01902 3.11221 D42 -1.12372 0.00021 -0.01119 -0.00205 -0.01341 -1.13713 D43 -0.10828 -0.00002 0.18932 -0.02360 0.16564 0.05736 D44 2.05536 -0.00033 0.18418 -0.02364 0.16046 2.21583 D45 -2.23137 -0.00020 0.18310 -0.02265 0.16113 -2.07024 D46 0.73562 0.00019 -0.10935 0.01728 -0.09294 0.64267 D47 -1.22836 0.00058 -0.10966 0.01822 -0.09135 -1.31971 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195038 0.001800 NO RMS Displacement 0.054655 0.001200 NO Predicted change in Energy=-1.652986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827696 -1.064209 0.079880 2 6 0 1.591178 -1.390635 0.638054 3 6 0 0.534995 -0.465351 0.610309 4 6 0 0.726274 0.792326 0.008045 5 6 0 1.967561 1.103016 -0.567051 6 6 0 3.016632 0.183488 -0.525359 7 1 0 -0.949870 -0.290178 2.155041 8 1 0 3.644693 -1.783659 0.110183 9 1 0 1.443817 -2.368202 1.093485 10 6 0 -0.788025 -0.808861 1.191107 11 6 0 -0.354477 1.832573 -0.001770 12 1 0 2.116035 2.067803 -1.051255 13 1 0 3.978583 0.434576 -0.968215 14 1 0 -0.292245 2.493521 -0.891322 15 16 0 -2.101587 -0.276561 0.025437 16 8 0 -1.700674 1.343555 -0.031186 17 8 0 -1.861800 -0.956183 -1.241838 18 1 0 -0.309246 2.451758 0.919399 19 1 0 -0.892332 -1.888385 1.397723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395382 0.000000 3 C 2.428264 1.404437 0.000000 4 C 2.804971 2.431108 1.407501 0.000000 5 C 2.419756 2.795038 2.428620 1.402875 0.000000 6 C 1.399558 2.421428 2.805220 2.429186 1.395643 7 H 4.378975 3.157401 2.149815 2.931018 4.226367 8 H 1.089040 2.156395 3.414423 3.894008 3.406510 9 H 2.154742 1.088471 2.163390 3.417891 3.883431 10 C 3.791235 2.510962 1.485161 2.501306 3.786772 11 C 4.303980 3.818903 2.538948 1.500078 2.498731 12 H 3.405207 3.884590 3.417214 2.163422 1.089639 13 H 2.160880 3.407521 3.893573 3.414467 2.156839 14 H 4.830602 4.579623 3.419670 2.177225 2.673084 15 S 4.992113 3.905505 2.707264 3.023180 4.337308 16 O 5.129893 4.331277 2.946501 2.489069 3.714964 17 O 4.873396 3.955476 3.068548 3.364166 4.399959 18 H 4.786149 4.295900 3.052508 2.157912 3.035208 19 H 4.031698 2.644366 2.163864 3.425974 4.581245 6 7 8 9 10 6 C 0.000000 7 H 4.810618 0.000000 8 H 2.160565 5.246135 0.000000 9 H 3.406688 3.342876 2.480409 0.000000 10 C 4.290271 1.106524 4.665577 2.724370 0.000000 11 C 3.789195 3.084218 5.392868 4.698931 2.930545 12 H 2.153668 5.023961 4.303428 4.972919 4.662289 13 H 1.088355 5.879596 2.488974 4.304789 5.378602 14 H 4.052018 4.178730 5.898878 5.530797 3.935484 15 S 5.168287 2.421126 5.941234 4.252714 1.835095 16 O 4.882922 2.830615 6.194545 4.992979 2.638147 17 O 5.060760 3.579660 5.730108 4.286564 2.663440 18 H 4.277130 3.074968 5.850403 5.131817 3.306765 19 H 4.823992 1.769493 4.717342 2.404241 1.104058 11 12 13 14 15 11 C 0.000000 12 H 2.694472 0.000000 13 H 4.654441 2.478591 0.000000 14 H 1.109967 2.450842 4.741850 0.000000 15 S 2.738902 4.944051 6.201737 3.433296 0.000000 16 O 1.432568 4.016508 5.827369 2.011449 1.669944 17 O 3.403961 5.000398 6.009922 3.806156 1.457865 18 H 1.110851 3.148473 5.100744 1.811283 3.384580 19 H 4.011658 5.540685 5.892336 4.980054 2.437918 16 17 18 19 16 O 0.000000 17 O 2.603927 0.000000 18 H 2.016878 4.323822 0.000000 19 H 3.625001 2.962457 4.405182 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 -2.839784 -0.909759 0.151105 2 6 0 -1.621314 -1.424834 -0.292875 3 6 0 -0.515943 -0.576682 -0.469613 4 6 0 -0.639692 0.796816 -0.188100 5 6 0 -1.863842 1.300934 0.275991 6 6 0 -2.961751 0.454653 0.437927 7 1 0 0.981219 -0.854483 -1.987189 8 1 0 -3.695005 -1.571545 0.280119 9 1 0 -1.526482 -2.489320 -0.499383 10 6 0 0.788028 -1.118285 -0.930079 11 6 0 0.496588 1.750848 -0.409285 12 1 0 -1.960581 2.359970 0.513468 13 1 0 -3.909846 0.854650 0.792377 14 1 0 0.467962 2.607716 0.295687 15 16 0 2.125155 -0.392513 0.096041 16 8 0 1.813757 1.212906 -0.242150 17 8 0 1.844324 -0.735694 1.484828 18 1 0 0.488407 2.133220 -1.452220 19 1 0 0.833474 -2.219843 -0.871362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871297 0.7813266 0.6543178 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 344.3128680616 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.011107 0.002673 -0.000095 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772023617557E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 -0.000194166 -0.000041571 -0.000044940 2 6 0.000174158 -0.000197544 -0.000045281 3 6 -0.000009249 -0.000124791 0.000176909 4 6 0.000227413 0.000103351 0.000508252 5 6 0.000387854 0.000121369 -0.000160039 6 6 -0.000121892 0.000001939 -0.000083373 7 1 0.000125533 -0.000099118 -0.000001340 8 1 -0.000014145 -0.000007077 -0.000049986 9 1 0.000004047 0.000028952 0.000021721 10 6 -0.000285660 -0.000277735 0.000178341 11 6 0.000166946 0.000374498 -0.000642303 12 1 0.000016933 0.000012609 0.000069157 13 1 -0.000009226 -0.000036240 -0.000022149 14 1 0.000183674 0.000042395 -0.000276414 15 16 -0.000180108 -0.000181802 0.000021175 16 8 -0.000681689 0.000673471 0.000609055 17 8 0.000239528 -0.000538638 -0.000420207 18 1 -0.000085353 0.000263801 0.000139788 19 1 0.000055401 -0.000117870 0.000021636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681689 RMS 0.000251526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908717 RMS 0.000208238 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.42D-01 Trust test=-6.42D-01 RLast= 4.48D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00749 0.01447 0.01618 0.01849 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02581 0.04443 0.05934 0.06457 0.07112 Eigenvalues --- 0.07609 0.09511 0.10380 0.12303 0.12440 Eigenvalues --- 0.14631 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23491 Eigenvalues --- 0.24445 0.24730 0.32347 0.32503 0.32886 Eigenvalues --- 0.33134 0.33205 0.34306 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37447 0.39722 0.41453 Eigenvalues --- 0.43782 0.45084 0.45795 0.46230 0.57837 Eigenvalues --- 0.92259 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37899 0.37387 0.37103 -0.27484 -0.26482 D29 D32 D27 D30 D46 1 -0.25741 -0.24738 -0.24433 -0.23431 -0.22861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94517820D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.134D+01 DidBck=T Rises=F En-DIIS coefs: 0.32699 0.00000 0.00000 0.00000 0.67301 Iteration 1 RMS(Cart)= 0.11440022 RMS(Int)= 0.24407870 Iteration 2 RMS(Cart)= 0.09671614 RMS(Int)= 0.17427796 Iteration 3 RMS(Cart)= 0.06956221 RMS(Int)= 0.11014970 Iteration 4 RMS(Cart)= 0.06654918 RMS(Int)= 0.05563223 Iteration 5 RMS(Cart)= 0.03827879 RMS(Int)= 0.03365143 Iteration 6 RMS(Cart)= 0.00716951 RMS(Int)= 0.03322299 Iteration 7 RMS(Cart)= 0.00024105 RMS(Int)= 0.03322259 Iteration 8 RMS(Cart)= 0.00001052 RMS(Int)= 0.03322259 Iteration 9 RMS(Cart)= 0.00000072 RMS(Int)= 0.03322259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00036 -0.00866 -0.00052 2.63637 R2 2.64478 0.00003 0.00010 -0.00047 0.01245 2.65723 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65400 0.00011 0.00026 0.01345 0.00953 2.66354 R5 2.05691 -0.00002 -0.00007 0.00095 0.00087 2.05779 R6 2.65979 0.00056 0.00063 -0.00390 -0.01116 2.64863 R7 2.80655 0.00011 0.00056 0.00527 0.03842 2.84497 R8 2.65105 0.00033 0.00057 0.01706 0.00914 2.66019 R9 2.83474 0.00059 0.00091 0.01979 -0.00657 2.82817 R10 2.63738 -0.00007 -0.00029 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00011 2.05680 R13 2.09103 -0.00007 -0.00071 0.00426 0.00356 2.09458 R14 3.46783 0.00014 0.00155 -0.03627 -0.00855 3.45927 R15 2.08637 0.00011 -0.00013 0.00575 0.00562 2.09199 R16 2.09753 0.00026 0.00046 0.00228 0.00275 2.10028 R17 2.70716 0.00072 0.00189 -0.00974 -0.03731 2.66985 R18 2.09920 0.00026 0.00010 0.00284 0.00294 2.10214 R19 3.15574 0.00091 0.00234 0.01819 0.00773 3.16347 R20 2.75496 0.00066 0.00102 0.01325 0.01427 2.76923 A1 2.09574 0.00012 0.00021 -0.00808 -0.00165 2.09409 A2 2.09337 -0.00005 0.00009 0.00599 0.00297 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00130 2.09275 A4 2.09947 -0.00002 -0.00020 0.01722 0.00588 2.10535 A5 2.09144 0.00002 0.00031 -0.00680 -0.00094 2.09050 A6 2.09227 0.00000 -0.00011 -0.01040 -0.00494 2.08732 A7 2.08857 -0.00001 0.00021 -0.00735 -0.00933 2.07924 A8 2.10577 -0.00018 -0.00027 -0.07537 -0.02859 2.07718 A9 2.08872 0.00019 -0.00003 0.08336 0.03778 2.12649 A10 2.08696 -0.00014 -0.00032 -0.01459 0.00983 2.09680 A11 2.12296 0.00025 0.00089 0.11958 0.01453 2.13749 A12 2.07284 -0.00011 -0.00037 -0.10404 -0.02405 2.04879 A13 2.10242 -0.00005 -0.00006 0.01826 -0.00151 2.10091 A14 2.09304 0.00002 -0.00009 -0.01045 -0.00071 2.09232 A15 2.08773 0.00003 0.00015 -0.00780 0.00220 2.08993 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08998 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00050 2.09500 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.94180 -0.00001 0.00086 -0.03066 -0.03400 1.90780 A20 1.89880 -0.00032 -0.00544 0.08493 0.05941 1.95821 A21 1.96438 0.00007 0.00092 -0.02681 -0.01186 1.95252 A22 1.88882 0.00024 0.00201 -0.01501 -0.00965 1.87917 A23 1.85614 -0.00005 -0.00012 -0.00584 -0.00871 1.84743 A24 1.91226 0.00009 0.00203 -0.00915 0.00170 1.91396 A25 1.95820 -0.00013 -0.00141 -0.05642 -0.04086 1.91734 A26 2.02689 -0.00027 -0.00110 0.08318 -0.08356 1.94333 A27 1.93026 0.00020 0.00247 -0.00356 0.05622 1.98648 A28 1.81264 0.00024 0.00098 0.06083 0.11157 1.92421 A29 1.90751 -0.00002 0.00024 0.00030 -0.00782 1.89968 A30 1.81890 -0.00001 -0.00123 -0.08512 -0.02992 1.78898 A31 1.70228 0.00044 -0.00140 -0.01974 -0.11244 1.58984 A32 1.87466 -0.00040 -0.00252 0.01476 0.00173 1.87639 A33 1.96417 0.00011 0.00407 -0.02149 -0.00647 1.95769 A34 2.16046 -0.00031 -0.00169 -0.02446 -0.18469 1.97576 D1 -0.01313 0.00007 0.00343 0.01213 0.01592 0.00279 D2 3.12438 0.00000 0.00343 0.01878 0.02358 -3.13523 D3 3.13480 0.00007 0.00377 0.00964 0.01306 -3.13533 D4 -0.01088 0.00000 0.00377 0.01629 0.02072 0.00984 D5 0.00298 -0.00002 -0.00217 -0.00206 -0.00492 -0.00194 D6 -3.13242 0.00000 -0.00148 -0.00523 -0.00712 -3.13953 D7 3.13824 -0.00002 -0.00251 0.00045 -0.00205 3.13619 D8 0.00284 0.00000 -0.00182 -0.00273 -0.00425 -0.00141 D9 0.00728 -0.00005 -0.00031 -0.01083 -0.01020 -0.00292 D10 3.13194 -0.00016 -0.00549 0.03354 0.03111 -3.12013 D11 -3.13023 0.00002 -0.00031 -0.01748 -0.01785 3.13511 D12 -0.00556 -0.00008 -0.00550 0.02688 0.02346 0.01790 D13 0.00860 -0.00003 -0.00404 -0.00066 -0.00638 0.00221 D14 -3.10151 -0.00022 -0.01348 -0.03403 -0.05401 3.12766 D15 -3.11623 0.00008 0.00110 -0.04304 -0.04825 3.11870 D16 0.05684 -0.00011 -0.00835 -0.07641 -0.09587 -0.03903 D17 1.84458 0.00004 0.01539 -0.39966 -0.38230 1.46228 D18 -2.35939 0.00013 0.01493 -0.38282 -0.37827 -2.73766 D19 -0.23668 0.00007 0.01432 -0.35275 -0.34138 -0.57806 D20 -1.31394 -0.00007 0.01021 -0.35617 -0.34030 -1.65424 D21 0.76527 0.00002 0.00975 -0.33933 -0.33627 0.42900 D22 2.88798 -0.00004 0.00914 -0.30926 -0.29938 2.58860 D23 -0.01879 0.00008 0.00533 0.01065 0.01738 -0.00141 D24 3.12161 -0.00001 0.00539 0.01996 0.02579 -3.13578 D25 3.09223 0.00028 0.01451 0.04705 0.06330 -3.12766 D26 -0.05055 0.00018 0.01458 0.05637 0.07171 0.02115 D27 -2.62253 0.00013 0.00630 0.78185 0.81410 -1.80843 D28 -0.54161 0.00015 0.00568 0.88039 0.86989 0.32829 D29 1.52592 0.00010 0.00519 0.82368 0.81380 2.33973 D30 0.55030 -0.00006 -0.00307 0.74723 0.76714 1.31744 D31 2.63122 -0.00004 -0.00369 0.84577 0.82293 -2.82903 D32 -1.58444 -0.00009 -0.00418 0.78905 0.76684 -0.81759 D33 0.01304 -0.00006 -0.00223 -0.00933 -0.01180 0.00125 D34 -3.13474 -0.00008 -0.00292 -0.00617 -0.00961 3.13884 D35 -3.12736 0.00003 -0.00229 -0.01861 -0.02019 3.13563 D36 0.00804 0.00002 -0.00298 -0.01545 -0.01800 -0.00996 D37 -1.01679 -0.00006 -0.00881 0.07744 0.09913 -0.91765 D38 1.01705 0.00012 -0.00572 0.05026 0.04949 1.06655 D39 1.09526 -0.00011 -0.00978 0.08144 0.08701 1.18227 D40 3.12910 0.00007 -0.00669 0.05425 0.03737 -3.11671 D41 3.11221 0.00001 -0.00771 0.06133 0.07232 -3.09865 D42 -1.13713 0.00019 -0.00462 0.03415 0.02268 -1.11445 D43 0.05736 -0.00007 -0.00674 -1.21383 -1.16489 -1.10753 D44 2.21583 -0.00022 -0.00848 -1.18814 -1.19061 1.02522 D45 -2.07024 -0.00015 -0.00831 -1.19693 -1.16754 3.04541 D46 0.64267 0.00011 0.00869 0.73212 0.67933 1.32200 D47 -1.31971 0.00030 0.01096 0.73218 0.73175 -0.58796 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460862 0.001800 NO RMS Displacement 0.347935 0.001200 NO Predicted change in Energy=-8.117070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885050 -1.023051 0.178809 2 6 0 1.624119 -1.397576 0.643677 3 6 0 0.531204 -0.512796 0.547027 4 6 0 0.726814 0.753818 -0.020330 5 6 0 2.000247 1.129799 -0.487941 6 6 0 3.075144 0.248955 -0.389613 7 1 0 -0.844495 -0.745654 2.175474 8 1 0 3.722055 -1.715302 0.252331 9 1 0 1.482008 -2.381211 1.088697 10 6 0 -0.806993 -0.943745 1.085558 11 6 0 -0.383865 1.744808 -0.175721 12 1 0 2.148872 2.117760 -0.923419 13 1 0 4.058080 0.541314 -0.754310 14 1 0 -0.716886 1.775456 -1.235634 15 16 0 -2.191380 -0.033273 0.307420 16 8 0 -1.472170 1.434266 0.669989 17 8 0 -2.159259 -0.325037 -1.128296 18 1 0 -0.114983 2.775061 0.146345 19 1 0 -0.966354 -2.033199 0.970604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395105 0.000000 3 C 2.436501 1.409483 0.000000 4 C 2.802661 2.423749 1.401595 0.000000 5 C 2.421197 2.794576 2.434618 1.407713 0.000000 6 C 1.406144 2.425742 2.815882 2.430208 1.393183 7 H 4.239472 2.977492 2.144437 3.088524 4.324773 8 H 1.088667 2.157646 3.422631 3.891320 3.406938 9 H 2.154303 1.088933 2.165274 3.410083 3.883497 10 C 3.802587 2.512276 1.505491 2.541116 3.828327 11 C 4.297970 3.818114 2.540963 1.496601 2.481876 12 H 3.409041 3.884423 3.420363 2.167523 1.089861 13 H 2.166552 3.411426 3.904290 3.417780 2.156836 14 H 4.775588 4.368094 3.157800 2.145921 2.891147 15 S 5.173620 4.066008 2.774854 3.040195 4.422112 16 O 5.026433 4.196073 2.796368 2.403139 3.673035 17 O 5.257452 4.313256 3.174988 3.274283 4.452874 18 H 4.840135 4.547825 3.374627 2.195865 2.753798 19 H 4.059637 2.687276 2.175712 3.408259 4.575220 6 7 8 9 10 6 C 0.000000 7 H 4.788788 0.000000 8 H 2.165385 5.048968 0.000000 9 H 3.411929 3.044462 2.482087 0.000000 10 C 4.320840 1.108406 4.669245 2.702933 0.000000 11 C 3.774662 3.455821 5.386481 4.701518 2.999697 12 H 2.152989 5.173250 4.306932 4.973335 4.705947 13 H 1.088412 5.854499 2.493703 4.309753 5.409200 14 H 4.174380 4.243575 5.839832 5.245525 3.576325 15 S 5.319942 2.410645 6.148250 4.429106 1.830569 16 O 4.817238 2.722592 6.088858 4.843588 2.504015 17 O 5.317338 3.580561 6.199099 4.733047 2.666940 18 H 4.104312 4.128557 5.907407 5.479557 3.897501 19 H 4.836541 1.767579 4.753752 2.475790 1.107032 11 12 13 14 15 11 C 0.000000 12 H 2.667002 0.000000 13 H 4.638322 2.481703 0.000000 14 H 1.111421 2.902967 4.955308 0.000000 15 S 2.581106 4.997969 6.364995 2.797615 0.000000 16 O 1.412823 4.014730 5.780108 2.078043 1.674034 17 O 2.888543 4.956735 6.288539 2.550300 1.465415 18 H 1.112405 2.588722 4.818221 1.808690 3.496299 19 H 3.990826 5.524709 5.903252 4.408579 2.437253 16 17 18 19 16 O 0.000000 17 O 2.607885 0.000000 18 H 1.978356 3.926115 0.000000 19 H 3.517034 2.957401 4.952131 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 -2.950236 -0.833840 0.132967 2 6 0 -1.719481 -1.441624 -0.116352 3 6 0 -0.547606 -0.667686 -0.236221 4 6 0 -0.633379 0.725128 -0.105148 5 6 0 -1.876506 1.336215 0.145578 6 6 0 -3.030020 0.563938 0.263694 7 1 0 0.845580 -1.519382 -1.626276 8 1 0 -3.849178 -1.440239 0.229811 9 1 0 -1.662485 -2.523832 -0.222909 10 6 0 0.756579 -1.358631 -0.533207 11 6 0 0.564958 1.616495 -0.201418 12 1 0 -1.939272 2.420044 0.241353 13 1 0 -3.989460 1.038841 0.460116 14 1 0 0.868039 1.952480 0.813724 15 16 0 2.200854 -0.369566 0.002332 16 8 0 1.641558 0.963336 -0.842031 17 8 0 2.097747 -0.188401 1.452845 18 1 0 0.409063 2.510864 -0.844260 19 1 0 0.803769 -2.365165 -0.074748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709084 0.7488776 0.6345009 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 344.9073520472 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.073993 -0.012284 0.001790 Ang= 8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741266562734E-01 A.U. after 19 cycles NFock= 18 Conv=0.32D-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 -0.001626900 0.003632356 -0.001392782 2 6 -0.000103542 0.001010050 -0.000140859 3 6 -0.006071746 -0.005824974 0.003650273 4 6 0.009209783 0.001290953 -0.000802130 5 6 0.000191623 -0.001984364 0.001282110 6 6 -0.000839854 -0.004206929 0.001437896 7 1 -0.000082879 0.000599819 -0.000136289 8 1 -0.000227046 0.000302540 0.000093764 9 1 0.000107892 0.000212555 -0.000446348 10 6 0.006449907 -0.004975382 -0.003259795 11 6 0.007648035 0.009644275 -0.003718349 12 1 -0.000312978 -0.000550640 -0.000099600 13 1 -0.000255884 -0.000260746 0.000313126 14 1 -0.001490127 0.001373928 -0.001431352 15 16 -0.002882968 -0.017485019 0.006919970 16 8 -0.012281357 0.013983782 -0.000954837 17 8 -0.000724327 0.003121771 -0.000165438 18 1 0.001896422 -0.001101457 -0.000216618 19 1 0.001395949 0.001217484 -0.000932743 ------------------------------------------------------------------- Cartesian Forces: Max 0.017485019 RMS 0.004578257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013984211 RMS 0.002964045 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 1 2 3 4 6 7 5 DE= 3.18D-03 DEPred=-8.12D-03 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51948. Iteration 1 RMS(Cart)= 0.09266915 RMS(Int)= 0.06912434 Iteration 2 RMS(Cart)= 0.06300274 RMS(Int)= 0.01331167 Iteration 3 RMS(Cart)= 0.01313726 RMS(Int)= 0.00615635 Iteration 4 RMS(Cart)= 0.00022344 RMS(Int)= 0.00615345 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00615345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63637 -0.00267 -0.00023 0.00000 -0.00170 2.63467 R2 2.65723 -0.00502 -0.00653 0.00000 -0.00878 2.64845 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66354 -0.00231 -0.00401 0.00000 -0.00324 2.66030 R5 2.05779 -0.00039 -0.00037 0.00000 -0.00037 2.05741 R6 2.64863 0.00676 0.00570 0.00000 0.00734 2.65597 R7 2.84497 -0.00605 -0.01935 0.00000 -0.02450 2.82047 R8 2.66019 -0.00147 -0.00357 0.00000 -0.00212 2.65807 R9 2.82817 0.00993 0.00485 0.00000 0.00922 2.83739 R10 2.63273 -0.00041 0.00190 0.00000 0.00112 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00041 -0.00007 0.00000 -0.00007 2.05673 R13 2.09458 -0.00002 -0.00129 0.00000 -0.00129 2.09329 R14 3.45927 0.00131 0.00172 0.00000 -0.00211 3.45717 R15 2.09199 -0.00130 -0.00227 0.00000 -0.00227 2.08972 R16 2.10028 0.00185 -0.00130 0.00000 -0.00130 2.09898 R17 2.66985 0.01394 0.01805 0.00000 0.02324 2.69309 R18 2.10214 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R19 3.16347 0.01398 -0.00325 0.00000 -0.00230 3.16116 R20 2.76923 -0.00048 -0.00674 0.00000 -0.00674 2.76249 A1 2.09409 0.00103 0.00033 0.00000 -0.00070 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09275 -0.00054 0.00087 0.00000 0.00139 2.09414 A4 2.10535 0.00061 -0.00179 0.00000 0.00027 2.10562 A5 2.09050 -0.00044 -0.00012 0.00000 -0.00115 2.08936 A6 2.08732 -0.00018 0.00191 0.00000 0.00088 2.08821 A7 2.07924 -0.00059 0.00414 0.00000 0.00426 2.08351 A8 2.07718 -0.00436 0.00956 0.00000 0.00090 2.07808 A9 2.12649 0.00496 -0.01358 0.00000 -0.00492 2.12158 A10 2.09680 -0.00252 -0.00597 0.00000 -0.01011 2.08668 A11 2.13749 0.00020 0.00026 0.00000 0.01862 2.15611 A12 2.04879 0.00230 0.00559 0.00000 -0.00843 2.04036 A13 2.10091 0.00063 0.00197 0.00000 0.00538 2.10629 A14 2.09232 -0.00049 -0.00024 0.00000 -0.00194 2.09038 A15 2.08993 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08998 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09500 -0.00065 0.00041 0.00000 0.00058 2.09558 A18 2.09820 -0.00019 -0.00161 0.00000 -0.00143 2.09677 A19 1.90780 -0.00093 0.01484 0.00000 0.01538 1.92318 A20 1.95821 0.00144 -0.02250 0.00000 -0.01895 1.93926 A21 1.95252 -0.00092 0.00381 0.00000 0.00152 1.95404 A22 1.87917 -0.00093 0.00336 0.00000 0.00375 1.88292 A23 1.84743 0.00078 0.00401 0.00000 0.00443 1.85186 A24 1.91396 0.00049 -0.00220 0.00000 -0.00468 1.90928 A25 1.91734 0.00012 0.01811 0.00000 0.01172 1.92905 A26 1.94333 -0.00358 0.04833 0.00000 0.07957 2.02290 A27 1.98648 0.00106 -0.03011 0.00000 -0.03833 1.94815 A28 1.92421 0.00070 -0.05330 0.00000 -0.06282 1.86139 A29 1.89968 -0.00030 0.00410 0.00000 0.00612 1.90581 A30 1.78898 0.00215 0.00992 0.00000 -0.00041 1.78857 A31 1.58984 0.00322 0.05778 0.00000 0.07456 1.66441 A32 1.87639 0.00013 0.00093 0.00000 0.00200 1.87840 A33 1.95769 -0.00412 0.00043 0.00000 -0.00137 1.95633 A34 1.97576 0.00052 0.09342 0.00000 0.12698 2.10274 D1 0.00279 -0.00007 -0.00894 0.00000 -0.00888 -0.00609 D2 -3.13523 -0.00022 -0.01225 0.00000 -0.01261 3.13535 D3 -3.13533 -0.00003 -0.00761 0.00000 -0.00741 3.14045 D4 0.00984 -0.00018 -0.01092 0.00000 -0.01114 -0.00130 D5 -0.00194 0.00004 0.00333 0.00000 0.00360 0.00167 D6 -3.13953 0.00008 0.00415 0.00000 0.00414 -3.13540 D7 3.13619 0.00000 0.00199 0.00000 0.00213 3.13832 D8 -0.00141 0.00004 0.00282 0.00000 0.00266 0.00126 D9 -0.00292 -0.00001 0.00464 0.00000 0.00409 0.00117 D10 -3.12013 -0.00016 -0.01265 0.00000 -0.01353 -3.13366 D11 3.13511 0.00014 0.00795 0.00000 0.00782 -3.14026 D12 0.01790 -0.00001 -0.00935 0.00000 -0.00980 0.00809 D13 0.00221 0.00013 0.00517 0.00000 0.00584 0.00805 D14 3.12766 -0.00082 0.02842 0.00000 0.03047 -3.12506 D15 3.11870 0.00015 0.02285 0.00000 0.02401 -3.14047 D16 -0.03903 -0.00079 0.04610 0.00000 0.04863 0.00960 D17 1.46228 0.00010 0.16314 0.00000 0.16332 1.62561 D18 -2.73766 -0.00076 0.16260 0.00000 0.16608 -2.57158 D19 -0.57806 0.00027 0.14606 0.00000 0.14707 -0.43099 D20 -1.65424 0.00003 0.14545 0.00000 0.14516 -1.50907 D21 0.42900 -0.00084 0.14491 0.00000 0.14792 0.57692 D22 2.58860 0.00020 0.12837 0.00000 0.12891 2.71751 D23 -0.00141 -0.00016 -0.01081 0.00000 -0.01114 -0.01255 D24 -3.13578 -0.00044 -0.01447 0.00000 -0.01437 3.13304 D25 -3.12766 0.00075 -0.03297 0.00000 -0.03441 3.12112 D26 0.02115 0.00047 -0.03663 0.00000 -0.03764 -0.01648 D27 -1.80843 0.00169 -0.36609 0.00000 -0.37041 -2.17884 D28 0.32829 0.00025 -0.38763 0.00000 -0.38719 -0.05891 D29 2.33973 0.00124 -0.36316 0.00000 -0.36011 1.97961 D30 1.31744 0.00073 -0.34327 0.00000 -0.34641 0.97102 D31 -2.82903 -0.00071 -0.36481 0.00000 -0.36319 3.09096 D32 -0.81759 0.00028 -0.34034 0.00000 -0.33611 -1.15371 D33 0.00125 0.00008 0.00659 0.00000 0.00643 0.00768 D34 3.13884 0.00004 0.00577 0.00000 0.00590 -3.13845 D35 3.13563 0.00036 0.01025 0.00000 0.00965 -3.13790 D36 -0.00996 0.00032 0.00943 0.00000 0.00912 -0.00084 D37 -0.91765 0.00278 -0.03993 0.00000 -0.04507 -0.96273 D38 1.06655 -0.00043 -0.01705 0.00000 -0.01827 1.04828 D39 1.18227 0.00190 -0.03310 0.00000 -0.03513 1.14714 D40 -3.11671 -0.00131 -0.01022 0.00000 -0.00832 -3.12504 D41 -3.09865 0.00256 -0.02769 0.00000 -0.03030 -3.12895 D42 -1.11445 -0.00064 -0.00481 0.00000 -0.00349 -1.11794 D43 -1.10753 0.00573 0.51910 0.00000 0.51435 -0.59318 D44 1.02522 0.00393 0.53515 0.00000 0.53729 1.56251 D45 3.04541 0.00499 0.52282 0.00000 0.51875 -2.71903 D46 1.32200 -0.00472 -0.30462 0.00000 -0.29539 1.02661 D47 -0.58796 -0.00560 -0.33268 0.00000 -0.33126 -0.91921 Item Value Threshold Converged? Maximum Force 0.013984 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.712256 0.001800 NO RMS Displacement 0.158758 0.001200 NO Predicted change in Energy=-3.817763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859897 -1.040676 0.139522 2 6 0 1.609142 -1.394345 0.643847 3 6 0 0.528257 -0.494837 0.577593 4 6 0 0.718522 0.769873 -0.005222 5 6 0 1.981179 1.113222 -0.521263 6 6 0 3.047204 0.218432 -0.446785 7 1 0 -0.883780 -0.569534 2.188960 8 1 0 3.689737 -1.743259 0.196591 9 1 0 1.466335 -2.375658 1.093270 10 6 0 -0.792701 -0.906124 1.137552 11 6 0 -0.361830 1.807702 -0.106217 12 1 0 2.130441 2.089896 -0.981116 13 1 0 4.021230 0.494457 -0.846334 14 1 0 -0.493750 2.131242 -1.160562 15 16 0 -2.170172 -0.164702 0.188993 16 8 0 -1.648389 1.414946 0.364401 17 8 0 -2.057773 -0.630628 -1.192050 18 1 0 -0.136674 2.695978 0.523254 19 1 0 -0.909667 -2.005592 1.156235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394207 0.000000 3 C 2.434418 1.407771 0.000000 4 C 2.807940 2.428649 1.405477 0.000000 5 C 2.418276 2.789944 2.429882 1.406589 0.000000 6 C 1.401497 2.420445 2.811263 2.433480 1.393773 7 H 4.293866 3.046694 2.143811 3.029160 4.287770 8 H 1.088814 2.156538 3.420334 3.896753 3.404992 9 H 2.152632 1.088737 2.164117 3.414714 3.878668 10 C 3.788884 2.500191 1.492528 2.529564 3.811016 11 C 4.307339 3.834115 2.561550 1.501482 2.478761 12 H 3.404176 3.879716 3.417223 2.165259 1.089786 13 H 2.162692 3.406814 3.899632 3.419240 2.156466 14 H 4.795647 4.484174 3.310887 2.158180 2.751425 15 S 5.106013 4.000266 2.746182 3.042319 4.401281 16 O 5.138608 4.310652 2.903534 2.480928 3.748227 17 O 5.111233 4.171337 3.136499 3.328329 4.450180 18 H 4.805129 4.448951 3.259814 2.172677 2.842787 19 H 4.021738 2.642075 2.164447 3.420992 4.571432 6 7 8 9 10 6 C 0.000000 7 H 4.797987 0.000000 8 H 2.162179 5.124863 0.000000 9 H 3.405909 3.160010 2.479411 0.000000 10 C 4.303443 1.107721 4.656013 2.695317 0.000000 11 C 3.776675 3.345373 5.395944 4.720324 3.016201 12 H 2.151357 5.119323 4.302497 4.968428 4.691444 13 H 1.088373 5.865509 2.490974 4.304312 5.391786 14 H 4.087380 4.320372 5.861330 5.406833 3.820510 15 S 5.269916 2.412169 6.068809 4.350888 1.829453 16 O 4.913070 2.802107 6.204677 4.959983 2.591782 17 O 5.228490 3.579556 6.016656 4.548314 2.665212 18 H 4.149251 3.741164 5.869835 5.349397 3.712530 19 H 4.813812 1.769026 4.705768 2.405473 1.105830 11 12 13 14 15 11 C 0.000000 12 H 2.656406 0.000000 13 H 4.635040 2.477635 0.000000 14 H 1.110732 2.630644 4.812779 0.000000 15 S 2.692143 4.994761 6.311882 3.146912 0.000000 16 O 1.425123 4.067620 5.870073 2.042495 1.672816 17 O 3.162390 4.998688 6.191898 3.174128 1.461848 18 H 1.111739 2.787521 4.900064 1.811538 3.525669 19 H 4.054026 5.530239 5.879988 4.759615 2.431729 16 17 18 19 16 O 0.000000 17 O 2.602788 0.000000 18 H 1.987854 4.207041 0.000000 19 H 3.587867 2.953492 4.806552 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 -2.910469 -0.871315 0.138561 2 6 0 -1.681544 -1.436758 -0.198830 3 6 0 -0.536458 -0.630782 -0.343738 4 6 0 -0.639968 0.756503 -0.143507 5 6 0 -1.881757 1.316162 0.207541 6 6 0 -3.011520 0.511383 0.343817 7 1 0 0.894424 -1.250379 -1.814997 8 1 0 -3.790403 -1.503319 0.247196 9 1 0 -1.606088 -2.512066 -0.351697 10 6 0 0.759048 -1.271782 -0.715788 11 6 0 0.514530 1.704693 -0.293567 12 1 0 -1.964190 2.390392 0.371459 13 1 0 -3.968621 0.954208 0.612923 14 1 0 0.651847 2.300944 0.633447 15 16 0 2.171899 -0.390175 0.041523 16 8 0 1.775558 1.108824 -0.586353 17 8 0 1.999474 -0.441579 1.492256 18 1 0 0.369226 2.394188 -1.153478 19 1 0 0.791989 -2.337743 -0.423379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0761003 0.7571907 0.6364720 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 343.8994233954 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027596 -0.004441 0.000682 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.034184 0.005759 -0.001000 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776511525401E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 -0.000530732 0.000884894 -0.000442891 2 6 -0.000024591 0.000319815 -0.000126871 3 6 -0.001824821 -0.001041708 0.000613269 4 6 0.001922041 -0.000575420 0.002071367 5 6 -0.000025337 -0.000355649 0.000570438 6 6 -0.000334507 -0.001155617 0.000252318 7 1 -0.000069608 0.000291306 0.000070501 8 1 -0.000068180 0.000079844 0.000028487 9 1 0.000031480 0.000015559 -0.000135516 10 6 0.002006932 -0.000657007 -0.001300363 11 6 0.000705935 0.001537330 -0.002172599 12 1 -0.000105121 -0.000120052 -0.000073986 13 1 -0.000076898 -0.000059202 0.000081000 14 1 -0.000354453 0.000423313 -0.000735852 15 16 0.000532546 -0.004153341 0.001276960 16 8 -0.002230972 0.003890714 0.000236251 17 8 -0.000210641 0.000608502 -0.000109737 18 1 0.000286070 -0.000197150 0.000246617 19 1 0.000370857 0.000263869 -0.000349394 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153341 RMS 0.001119796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601307 RMS 0.000723557 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00865 0.01596 0.01620 0.01722 Eigenvalues --- 0.02013 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02516 0.04398 0.05872 0.06565 0.07097 Eigenvalues --- 0.07569 0.09837 0.10703 0.12176 0.12357 Eigenvalues --- 0.15451 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20383 0.21731 0.22001 0.22685 0.23071 Eigenvalues --- 0.24279 0.24713 0.32493 0.32544 0.32890 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38368 0.39555 0.41448 Eigenvalues --- 0.43923 0.45746 0.46105 0.46438 0.50149 Eigenvalues --- 0.91976 RFO step: Lambda=-1.86029002D-04 EMin= 2.76760961D-04 Quartic linear search produced a step of -0.10374. Iteration 1 RMS(Cart)= 0.01816810 RMS(Int)= 0.00053590 Iteration 2 RMS(Cart)= 0.00028063 RMS(Int)= 0.00049118 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00049118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 -0.00087 0.00013 -0.00158 -0.00157 2.63310 R2 2.64845 -0.00140 -0.00039 -0.00147 -0.00204 2.64640 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00081 2.65949 R5 2.05741 -0.00007 -0.00004 -0.00004 -0.00008 2.05734 R6 2.65597 0.00041 0.00038 -0.00255 -0.00207 2.65389 R7 2.82047 -0.00284 -0.00132 -0.00425 -0.00600 2.81447 R8 2.65807 -0.00048 -0.00049 -0.00050 -0.00087 2.65720 R9 2.83739 0.00248 0.00001 0.00322 0.00356 2.84095 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00064 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.09329 0.00016 -0.00012 0.00080 0.00067 2.09396 R14 3.45717 -0.00032 0.00056 -0.00262 -0.00238 3.45479 R15 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08909 R16 2.09898 0.00086 -0.00013 0.00235 0.00222 2.10120 R17 2.69309 0.00235 0.00119 0.00110 0.00273 2.69583 R18 2.10088 0.00004 -0.00012 0.00027 0.00014 2.10103 R19 3.16116 0.00360 -0.00041 0.00730 0.00703 3.16819 R20 2.76249 -0.00011 -0.00065 0.00107 0.00042 2.76291 A1 2.09338 0.00011 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09414 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10562 0.00008 -0.00039 0.00077 0.00054 2.10616 A5 2.08936 -0.00009 0.00010 -0.00042 -0.00041 2.08895 A6 2.08821 0.00001 0.00029 -0.00035 -0.00013 2.08807 A7 2.08351 0.00015 0.00038 0.00000 0.00042 2.08393 A8 2.07808 -0.00100 0.00182 -0.00552 -0.00437 2.07372 A9 2.12158 0.00085 -0.00220 0.00549 0.00392 2.12549 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00119 2.08549 A11 2.15611 0.00081 -0.00188 0.00431 0.00379 2.15991 A12 2.04036 -0.00012 0.00199 -0.00346 -0.00261 2.03775 A13 2.10629 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08951 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09061 A17 2.09558 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09713 A19 1.92318 0.00011 0.00137 -0.00281 -0.00138 1.92180 A20 1.93926 0.00004 -0.00253 0.00629 0.00403 1.94329 A21 1.95404 -0.00040 0.00060 -0.00325 -0.00283 1.95120 A22 1.88292 -0.00024 0.00028 -0.00243 -0.00215 1.88078 A23 1.85186 0.00023 0.00034 0.00163 0.00200 1.85386 A24 1.90928 0.00027 0.00005 0.00034 0.00023 1.90951 A25 1.92905 0.00050 0.00240 -0.00052 0.00141 1.93046 A26 2.02290 -0.00096 0.00140 -0.00824 -0.00436 2.01854 A27 1.94815 -0.00011 -0.00204 0.00198 -0.00075 1.94741 A28 1.86139 0.00054 -0.00413 0.00966 0.00475 1.86614 A29 1.90581 0.00003 0.00018 0.00153 0.00185 1.90766 A30 1.78857 0.00003 0.00202 -0.00393 -0.00272 1.78585 A31 1.66441 0.00129 0.00380 -0.00109 0.00409 1.66850 A32 1.87840 0.00017 -0.00002 0.00121 0.00125 1.87965 A33 1.95633 -0.00078 0.00023 -0.00445 -0.00438 1.95195 A34 2.10274 -0.00162 0.00548 -0.01726 -0.00905 2.09369 D1 -0.00609 -0.00001 -0.00086 0.00339 0.00254 -0.00355 D2 3.13535 -0.00015 -0.00114 0.00273 0.00157 3.13692 D3 3.14045 0.00003 -0.00075 0.00206 0.00132 -3.14142 D4 -0.00130 -0.00010 -0.00102 0.00139 0.00036 -0.00095 D5 0.00167 0.00003 0.00029 -0.00156 -0.00125 0.00042 D6 -3.13540 0.00005 0.00040 -0.00131 -0.00091 -3.13631 D7 3.13832 -0.00001 0.00018 -0.00022 -0.00003 3.13829 D8 0.00126 0.00001 0.00029 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00108 -0.00060 0.00057 D10 -3.13366 -0.00030 -0.00112 0.00403 0.00286 -3.13080 D11 -3.14026 0.00010 0.00078 -0.00041 0.00036 -3.13990 D12 0.00809 -0.00016 -0.00085 0.00469 0.00382 0.01191 D13 0.00805 0.00005 0.00043 -0.00303 -0.00258 0.00547 D14 -3.12506 -0.00048 0.00251 -0.02380 -0.02118 3.13695 D15 -3.14047 0.00032 0.00207 -0.00832 -0.00618 3.13653 D16 0.00960 -0.00022 0.00416 -0.02909 -0.02478 -0.01518 D17 1.62561 0.00013 0.01564 -0.02733 -0.01170 1.61390 D18 -2.57158 -0.00007 0.01524 -0.02816 -0.01271 -2.58429 D19 -0.43099 0.00003 0.01391 -0.02549 -0.01152 -0.44251 D20 -1.50907 -0.00014 0.01399 -0.02208 -0.00814 -1.51721 D21 0.57692 -0.00034 0.01359 -0.02292 -0.00914 0.56778 D22 2.71751 -0.00024 0.01226 -0.02024 -0.00796 2.70955 D23 -0.01255 -0.00003 -0.00100 0.00489 0.00388 -0.00867 D24 3.13304 -0.00021 -0.00140 -0.00115 -0.00253 3.13051 D25 3.12112 0.00047 -0.00301 0.02434 0.02123 -3.14084 D26 -0.01648 0.00029 -0.00341 0.01830 0.01482 -0.00167 D27 -2.17884 0.00066 -0.03468 0.08435 0.04931 -2.12954 D28 -0.05891 0.00106 -0.03724 0.09075 0.05355 -0.00536 D29 1.97961 0.00035 -0.03516 0.08140 0.04647 2.02608 D30 0.97102 0.00014 -0.03261 0.06408 0.03117 1.00220 D31 3.09096 0.00055 -0.03517 0.07048 0.03541 3.12637 D32 -1.15371 -0.00016 -0.03310 0.06113 0.02833 -1.12537 D33 0.00768 0.00000 0.00065 -0.00259 -0.00196 0.00572 D34 -3.13845 -0.00003 0.00054 -0.00284 -0.00230 -3.14075 D35 -3.13790 0.00018 0.00105 0.00343 0.00444 -3.13346 D36 -0.00084 0.00015 0.00094 0.00318 0.00410 0.00326 D37 -0.96273 0.00001 -0.00330 0.01755 0.01382 -0.94891 D38 1.04828 -0.00028 -0.00151 0.01263 0.01103 1.05932 D39 1.14714 0.00002 -0.00297 0.01634 0.01318 1.16032 D40 -3.12504 -0.00027 -0.00118 0.01142 0.01039 -3.11465 D41 -3.12895 0.00030 -0.00239 0.01713 0.01450 -3.11446 D42 -1.11794 0.00001 -0.00060 0.01220 0.01171 -1.10623 D43 -0.59318 0.00019 0.05030 -0.09266 -0.04276 -0.63594 D44 1.56251 0.00060 0.05113 -0.09141 -0.04020 1.52231 D45 -2.71903 0.00084 0.05059 -0.08772 -0.03750 -2.75653 D46 1.02661 -0.00044 -0.03019 0.04120 0.01174 1.03835 D47 -0.91921 -0.00103 -0.03207 0.04153 0.00957 -0.90965 Item Value Threshold Converged? Maximum Force 0.003601 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.085835 0.001800 NO RMS Displacement 0.018150 0.001200 NO Predicted change in Energy=-9.240279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859521 -1.040986 0.140083 2 6 0 1.607927 -1.395392 0.639483 3 6 0 0.528312 -0.494827 0.576031 4 6 0 0.720338 0.772299 0.001748 5 6 0 1.985305 1.117662 -0.505978 6 6 0 3.049845 0.221289 -0.435767 7 1 0 -0.872043 -0.589575 2.191865 8 1 0 3.688087 -1.745168 0.193935 9 1 0 1.462982 -2.379285 1.082435 10 6 0 -0.787829 -0.911461 1.134921 11 6 0 -0.363836 1.806437 -0.121697 12 1 0 2.135791 2.095970 -0.961744 13 1 0 4.025121 0.498700 -0.830995 14 1 0 -0.509359 2.095821 -1.185379 15 16 0 -2.172434 -0.156609 0.210065 16 8 0 -1.642161 1.424393 0.383307 17 8 0 -2.081442 -0.611953 -1.176308 18 1 0 -0.133439 2.713969 0.477833 19 1 0 -0.903477 -2.010891 1.136829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393375 0.000000 3 C 2.433696 1.407342 0.000000 4 C 2.807711 2.427633 1.404380 0.000000 5 C 2.416901 2.787461 2.427693 1.406130 0.000000 6 C 1.400416 2.418460 2.809749 2.433441 1.393435 7 H 4.282307 3.034712 2.140302 3.031006 4.284560 8 H 1.088711 2.155904 3.419580 3.896422 3.403695 9 H 2.151603 1.088696 2.163616 3.413486 3.876147 10 C 3.782808 2.493851 1.489351 2.528576 3.807907 11 C 4.308872 3.836529 2.564872 1.503368 2.478013 12 H 3.402691 3.877136 3.414817 2.164239 1.089704 13 H 2.161538 3.404808 3.898011 3.419050 2.156293 14 H 4.790174 4.472314 3.300118 2.161744 2.764368 15 S 5.109560 4.001264 2.746334 3.045390 4.407185 16 O 5.138326 4.310439 2.903704 2.480366 3.747455 17 O 5.131284 4.185967 3.145668 3.339752 4.469826 18 H 4.813686 4.466020 3.277793 2.173862 2.829338 19 H 4.011779 2.633123 2.159390 3.416333 4.564178 6 7 8 9 10 6 C 0.000000 7 H 4.789902 0.000000 8 H 2.161210 5.110959 0.000000 9 H 3.403830 3.144239 2.478433 0.000000 10 C 4.298595 1.108077 4.649122 2.687640 0.000000 11 C 3.776845 3.369231 5.397370 4.723078 3.024207 12 H 2.150948 5.119031 4.301111 4.965808 4.689157 13 H 1.088267 5.856982 2.489782 4.302158 5.386823 14 H 4.091910 4.329974 5.854422 5.390703 3.808553 15 S 5.275615 2.409566 6.072025 4.349433 1.828194 16 O 4.912562 2.814255 6.204314 4.959703 2.598272 17 O 5.250981 3.578790 6.037318 4.559421 2.665505 18 H 4.145048 3.794318 5.879503 5.371717 3.742156 19 H 4.804627 1.770375 4.694903 2.395579 1.105498 11 12 13 14 15 11 C 0.000000 12 H 2.652856 0.000000 13 H 4.634245 2.477486 0.000000 14 H 1.111908 2.654587 4.820570 0.000000 15 S 2.689729 5.000806 6.318459 3.128342 0.000000 16 O 1.426569 4.066091 5.869371 2.048128 1.676535 17 O 3.148172 5.016368 6.216342 3.131065 1.462070 18 H 1.111815 2.757483 4.890202 1.813752 3.531206 19 H 4.055502 5.523357 5.870388 4.734244 2.430537 16 17 18 19 16 O 0.000000 17 O 2.602320 0.000000 18 H 1.987003 4.194360 0.000000 19 H 3.593693 2.948768 4.832343 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 -2.912612 -0.871007 0.141825 2 6 0 -1.682923 -1.436985 -0.188367 3 6 0 -0.538128 -0.631667 -0.335059 4 6 0 -0.642281 0.755859 -0.144781 5 6 0 -1.886160 1.316443 0.195383 6 6 0 -3.015475 0.512198 0.335027 7 1 0 0.881412 -1.272924 -1.802910 8 1 0 -3.792113 -1.502981 0.253090 9 1 0 -1.606254 -2.513246 -0.333435 10 6 0 0.752216 -1.278380 -0.702404 11 6 0 0.516269 1.705576 -0.270942 12 1 0 -1.969032 2.391340 0.354080 13 1 0 -3.973701 0.956126 0.597809 14 1 0 0.663357 2.271286 0.674932 15 16 0 2.173193 -0.391681 0.030318 16 8 0 1.770566 1.109721 -0.597737 17 8 0 2.020566 -0.431900 1.483844 18 1 0 0.368505 2.421850 -1.108348 19 1 0 0.782256 -2.339345 -0.393249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0821572 0.7560975 0.6347045 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 343.8679767984 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000953 -0.000909 -0.000078 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777924162790E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000114035 0.000213655 -0.000174112 2 6 0.000183032 -0.000351091 0.000161099 3 6 -0.000732167 -0.000683521 0.000560226 4 6 0.000921992 0.000628404 0.000426544 5 6 0.000105536 0.000103085 -0.000059598 6 6 0.000173804 -0.000361979 -0.000014182 7 1 -0.000137220 0.000131224 0.000222721 8 1 0.000014264 -0.000036353 0.000005997 9 1 0.000023816 -0.000089269 -0.000086104 10 6 0.000163557 -0.000510329 -0.000619334 11 6 0.000376683 0.000755156 -0.001043403 12 1 0.000023949 0.000042166 0.000024506 13 1 0.000014053 0.000038964 0.000031916 14 1 -0.000220019 -0.000018028 0.000057959 15 16 -0.000028823 -0.003188918 0.001152400 16 8 -0.001142955 0.002959651 -0.000399761 17 8 -0.000064002 0.000625771 -0.000074493 18 1 0.000242845 -0.000153540 0.000000553 19 1 -0.000032380 -0.000105048 -0.000172934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188918 RMS 0.000701934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628830 RMS 0.000419169 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.24D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.6066D-01 4.1820D-01 Trust test= 1.53D+00 RLast= 1.39D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00845 0.01155 0.01615 0.01728 Eigenvalues --- 0.02014 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02518 0.04463 0.05922 0.06308 0.06742 Eigenvalues --- 0.07102 0.09929 0.10725 0.12134 0.12338 Eigenvalues --- 0.14934 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19911 0.21148 0.22000 0.22702 0.22967 Eigenvalues --- 0.24433 0.24701 0.31926 0.32502 0.32654 Eigenvalues --- 0.33169 0.33298 0.33800 0.34867 0.34936 Eigenvalues --- 0.34998 0.35038 0.37179 0.39712 0.41564 Eigenvalues --- 0.42613 0.44730 0.45814 0.46176 0.54877 Eigenvalues --- 0.91974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.56881980D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98062 -0.98062 Iteration 1 RMS(Cart)= 0.03847383 RMS(Int)= 0.00096707 Iteration 2 RMS(Cart)= 0.00116075 RMS(Int)= 0.00030762 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00030762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64640 -0.00011 -0.00200 0.00144 -0.00044 2.64597 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05755 R4 2.65949 0.00048 -0.00079 0.00320 0.00235 2.66184 R5 2.05734 0.00004 -0.00008 0.00047 0.00039 2.05773 R6 2.65389 0.00133 -0.00203 0.00240 0.00010 2.65399 R7 2.81447 -0.00014 -0.00589 0.00397 -0.00175 2.81271 R8 2.65720 0.00029 -0.00085 0.00162 0.00069 2.65789 R9 2.84095 0.00128 0.00350 0.00078 0.00396 2.84492 R10 2.63321 0.00029 -0.00063 0.00107 0.00050 2.63371 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.09396 0.00026 0.00066 0.00196 0.00262 2.09658 R14 3.45479 -0.00019 -0.00233 -0.00300 -0.00507 3.44972 R15 2.08909 0.00011 -0.00061 0.00146 0.00084 2.08993 R16 2.10120 -0.00003 0.00218 -0.00117 0.00101 2.10221 R17 2.69583 0.00131 0.00268 0.00100 0.00351 2.69934 R18 2.10103 -0.00007 0.00014 0.00011 0.00025 2.10128 R19 3.16819 0.00263 0.00689 0.00766 0.01465 3.18284 R20 2.76291 -0.00013 0.00041 0.00005 0.00047 2.76338 A1 2.09291 0.00015 -0.00046 0.00014 -0.00029 2.09262 A2 2.09598 -0.00009 0.00032 -0.00030 0.00000 2.09598 A3 2.09429 -0.00006 0.00014 0.00017 0.00029 2.09458 A4 2.10616 0.00002 0.00053 0.00058 0.00096 2.10712 A5 2.08895 -0.00007 -0.00040 -0.00080 -0.00112 2.08783 A6 2.08807 0.00005 -0.00013 0.00022 0.00016 2.08823 A7 2.08393 -0.00015 0.00042 -0.00153 -0.00104 2.08289 A8 2.07372 -0.00019 -0.00428 -0.00147 -0.00515 2.06857 A9 2.12549 0.00034 0.00384 0.00298 0.00614 2.13163 A10 2.08549 -0.00025 -0.00117 0.00063 -0.00034 2.08515 A11 2.15991 0.00020 0.00372 0.00138 0.00380 2.16370 A12 2.03775 0.00005 -0.00256 -0.00206 -0.00386 2.03388 A13 2.10724 0.00010 0.00093 0.00041 0.00113 2.10837 A14 2.08951 -0.00004 -0.00086 0.00005 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00046 -0.00043 2.08601 A16 2.09061 0.00013 -0.00020 -0.00021 -0.00040 2.09021 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09589 A18 2.09713 -0.00009 0.00035 -0.00041 -0.00006 2.09707 A19 1.92180 0.00011 -0.00136 -0.00053 -0.00175 1.92005 A20 1.94329 0.00000 0.00395 0.00700 0.01056 1.95385 A21 1.95120 -0.00003 -0.00278 0.00022 -0.00247 1.94873 A22 1.88078 -0.00022 -0.00210 -0.00345 -0.00558 1.87520 A23 1.85386 0.00007 0.00196 -0.00008 0.00182 1.85568 A24 1.90951 0.00007 0.00022 -0.00367 -0.00319 1.90632 A25 1.93046 0.00011 0.00138 -0.00247 -0.00086 1.92960 A26 2.01854 -0.00016 -0.00427 -0.00046 -0.00630 2.01224 A27 1.94741 -0.00012 -0.00073 -0.00011 -0.00037 1.94704 A28 1.86614 0.00013 0.00466 0.00065 0.00586 1.87200 A29 1.90766 0.00006 0.00182 0.00151 0.00323 1.91089 A30 1.78585 -0.00002 -0.00266 0.00132 -0.00094 1.78491 A31 1.66850 0.00082 0.00401 0.00530 0.00862 1.67711 A32 1.87965 0.00018 0.00123 0.00094 0.00218 1.88183 A33 1.95195 -0.00077 -0.00429 -0.01032 -0.01443 1.93752 A34 2.09369 -0.00079 -0.00887 -0.00619 -0.01609 2.07760 D1 -0.00355 -0.00003 0.00249 0.00167 0.00414 0.00059 D2 3.13692 -0.00010 0.00154 -0.00078 0.00074 3.13766 D3 -3.14142 0.00000 0.00129 0.00039 0.00167 -3.13974 D4 -0.00095 -0.00007 0.00035 -0.00207 -0.00172 -0.00267 D5 0.00042 -0.00001 -0.00123 -0.00374 -0.00497 -0.00456 D6 -3.13631 0.00001 -0.00089 -0.00352 -0.00441 -3.14072 D7 3.13829 -0.00004 -0.00003 -0.00246 -0.00251 3.13578 D8 0.00156 -0.00003 0.00030 -0.00224 -0.00195 -0.00038 D9 0.00057 0.00003 -0.00059 0.00302 0.00246 0.00303 D10 -3.13080 -0.00016 0.00280 0.00453 0.00727 -3.12353 D11 -3.13990 0.00010 0.00035 0.00547 0.00586 -3.13405 D12 0.01191 -0.00009 0.00374 0.00699 0.01067 0.02258 D13 0.00547 0.00001 -0.00253 -0.00559 -0.00813 -0.00266 D14 3.13695 -0.00025 -0.02077 -0.01044 -0.03139 3.10556 D15 3.13653 0.00020 -0.00606 -0.00718 -0.01320 3.12333 D16 -0.01518 -0.00006 -0.02430 -0.01203 -0.03646 -0.05164 D17 1.61390 0.00008 -0.01148 -0.02175 -0.03323 1.58067 D18 -2.58429 -0.00012 -0.01246 -0.02192 -0.03459 -2.61888 D19 -0.44251 -0.00006 -0.01130 -0.02144 -0.03284 -0.47535 D20 -1.51721 -0.00012 -0.00798 -0.02017 -0.02823 -1.54544 D21 0.56778 -0.00032 -0.00897 -0.02035 -0.02958 0.53820 D22 2.70955 -0.00026 -0.00780 -0.01986 -0.02783 2.68172 D23 -0.00867 -0.00005 0.00381 0.00356 0.00737 -0.00130 D24 3.13051 -0.00004 -0.00248 0.00482 0.00234 3.13285 D25 -3.14084 0.00019 0.02082 0.00806 0.02889 -3.11196 D26 -0.00167 0.00020 0.01453 0.00932 0.02386 0.02219 D27 -2.12954 0.00042 0.04835 0.04504 0.09372 -2.03582 D28 -0.00536 0.00057 0.05251 0.04359 0.09619 0.09083 D29 2.02608 0.00035 0.04557 0.04492 0.09044 2.11652 D30 1.00220 0.00017 0.03057 0.04032 0.07110 1.07330 D31 3.12637 0.00032 0.03473 0.03888 0.07358 -3.08323 D32 -1.12537 0.00010 0.02778 0.04020 0.06783 -1.05754 D33 0.00572 0.00005 -0.00192 0.00112 -0.00079 0.00493 D34 -3.14075 0.00003 -0.00226 0.00091 -0.00135 3.14109 D35 -3.13346 0.00005 0.00435 -0.00013 0.00423 -3.12923 D36 0.00326 0.00003 0.00402 -0.00035 0.00367 0.00693 D37 -0.94891 0.00023 0.01355 0.02193 0.03553 -0.91338 D38 1.05932 -0.00023 0.01082 0.01312 0.02393 1.08325 D39 1.16032 0.00023 0.01292 0.02329 0.03614 1.19646 D40 -3.11465 -0.00024 0.01019 0.01448 0.02454 -3.09010 D41 -3.11446 0.00023 0.01422 0.01943 0.03367 -3.08079 D42 -1.10623 -0.00023 0.01148 0.01063 0.02207 -1.08416 D43 -0.63594 0.00027 -0.04193 -0.03565 -0.07714 -0.71308 D44 1.52231 0.00041 -0.03942 -0.03867 -0.07803 1.44428 D45 -2.75653 0.00051 -0.03678 -0.03617 -0.07259 -2.82913 D46 1.03835 -0.00033 0.01151 0.00542 0.01652 1.05487 D47 -0.90965 -0.00071 0.00938 0.00462 0.01396 -0.89568 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.179148 0.001800 NO RMS Displacement 0.038387 0.001200 NO Predicted change in Energy=-1.000155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864470 -1.039293 0.144023 2 6 0 1.609654 -1.398337 0.632270 3 6 0 0.528697 -0.497284 0.571020 4 6 0 0.723680 0.774097 0.007102 5 6 0 1.994096 1.126203 -0.483101 6 6 0 3.059207 0.230002 -0.414086 7 1 0 -0.853723 -0.636649 2.197666 8 1 0 3.692375 -1.744613 0.195053 9 1 0 1.462293 -2.387931 1.062035 10 6 0 -0.784110 -0.923360 1.128155 11 6 0 -0.366516 1.800096 -0.151727 12 1 0 2.147171 2.108884 -0.928824 13 1 0 4.037724 0.513305 -0.797058 14 1 0 -0.543281 2.018851 -1.228030 15 16 0 -2.182470 -0.135597 0.258377 16 8 0 -1.626160 1.445810 0.421145 17 8 0 -2.139754 -0.565261 -1.138740 18 1 0 -0.120736 2.743521 0.383031 19 1 0 -0.905409 -2.022050 1.092356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393507 0.000000 3 C 2.435557 1.408587 0.000000 4 C 2.808934 2.428015 1.404434 0.000000 5 C 2.416652 2.786602 2.427813 1.406497 0.000000 6 C 1.400185 2.418171 2.811204 2.434774 1.393701 7 H 4.266678 3.016432 2.139272 3.045814 4.290016 8 H 1.088810 2.156106 3.421410 3.897740 3.403767 9 H 2.151203 1.088904 2.165005 3.414214 3.875487 10 C 3.780754 2.490304 1.488422 2.532105 3.809893 11 C 4.311481 3.840556 2.569382 1.505466 2.477182 12 H 3.402431 3.876408 3.414836 2.164240 1.089846 13 H 2.161647 3.404831 3.899513 3.420171 2.156531 14 H 4.779911 4.446687 3.273630 2.163367 2.791062 15 S 5.128484 4.014289 2.752996 3.055552 4.425566 16 O 5.139873 4.313263 2.905423 2.478786 3.745139 17 O 5.187721 4.229486 3.169942 3.362453 4.514381 18 H 4.824756 4.495705 3.310577 2.175544 2.799718 19 H 4.009630 2.631775 2.157165 3.413231 4.560777 6 7 8 9 10 6 C 0.000000 7 H 4.783656 0.000000 8 H 2.161262 5.089701 0.000000 9 H 3.403328 3.117784 2.477657 0.000000 10 C 4.298819 1.109461 4.645865 2.682475 0.000000 11 C 3.777514 3.419758 5.399983 4.728354 3.038041 12 H 2.151038 5.130132 4.301185 4.965272 4.692342 13 H 1.088312 5.849532 2.490329 4.301888 5.387071 14 H 4.103707 4.345509 5.842056 5.355974 3.777064 15 S 5.297269 2.403636 6.091531 4.359263 1.825512 16 O 4.912074 2.844173 6.206185 4.964560 2.611872 17 O 5.309121 3.576391 6.097836 4.597856 2.665486 18 H 4.131007 3.905858 5.892241 5.412840 3.800170 19 H 4.802008 1.773053 4.692733 2.395997 1.105945 11 12 13 14 15 11 C 0.000000 12 H 2.649122 0.000000 13 H 4.633531 2.477383 0.000000 14 H 1.112443 2.708535 4.841282 0.000000 15 S 2.685663 5.019256 6.342384 3.088364 0.000000 16 O 1.428427 4.062032 5.867978 2.054454 1.684288 17 O 3.116646 5.056960 6.280230 3.038805 1.462317 18 H 1.111947 2.695761 4.864079 1.816373 3.543390 19 H 4.055483 5.519785 5.867918 4.673779 2.425925 16 17 18 19 16 O 0.000000 17 O 2.596426 0.000000 18 H 1.987915 4.164164 0.000000 19 H 3.605005 2.936602 4.881549 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 -2.923318 -0.870104 0.146211 2 6 0 -1.690444 -1.440539 -0.164415 3 6 0 -0.542686 -0.637525 -0.312522 4 6 0 -0.648279 0.752305 -0.140313 5 6 0 -1.897296 1.317759 0.173457 6 6 0 -3.028700 0.516056 0.313456 7 1 0 0.860615 -1.331708 -1.770377 8 1 0 -3.803506 -1.500841 0.259999 9 1 0 -1.612854 -2.519405 -0.289868 10 6 0 0.744186 -1.295751 -0.667628 11 6 0 0.516453 1.701944 -0.229839 12 1 0 -1.981493 2.394970 0.315901 13 1 0 -3.989891 0.964694 0.556886 14 1 0 0.685740 2.205733 0.747436 15 16 0 2.180937 -0.392593 0.005089 16 8 0 1.756430 1.111576 -0.622682 17 8 0 2.072499 -0.401698 1.463351 18 1 0 0.358899 2.468392 -1.019878 19 1 0 0.776574 -2.344243 -0.317303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0972660 0.7513110 0.6292371 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 343.6230361170 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003356 -0.002074 -0.000564 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168384868E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 -0.000114015 0.000130469 0.000216731 2 6 -0.000062205 0.000122918 -0.000052998 3 6 0.000663099 -0.000544038 0.000396347 4 6 0.000337899 0.000733934 -0.000930947 5 6 0.000128620 -0.000191723 -0.000224681 6 6 -0.000085448 0.000066915 0.000045500 7 1 0.000159819 -0.000193184 -0.000040666 8 1 -0.000047476 -0.000016033 -0.000038207 9 1 -0.000005117 0.000101974 -0.000007748 10 6 -0.000655319 0.000038615 -0.000025298 11 6 -0.000259895 -0.000382754 0.000542510 12 1 0.000062615 0.000014892 0.000138787 13 1 -0.000019560 0.000022766 0.000035631 14 1 -0.000025532 -0.000131169 0.000509413 15 16 -0.000121560 -0.000727929 0.000772577 16 8 0.000192124 0.001079491 -0.000809299 17 8 0.000005168 0.000305683 -0.000263543 18 1 -0.000106676 -0.000268196 -0.000239569 19 1 -0.000046541 -0.000162631 -0.000024541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079491 RMS 0.000357429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609370 RMS 0.000185411 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 4.3838D-01 8.2580D-01 Trust test= 1.24D+00 RLast= 2.75D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00686 0.01244 0.01611 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02601 0.04426 0.05718 0.05953 0.06787 Eigenvalues --- 0.07118 0.10055 0.10782 0.12160 0.12313 Eigenvalues --- 0.14759 0.15992 0.16002 0.16003 0.16010 Eigenvalues --- 0.19672 0.21356 0.22000 0.22727 0.23094 Eigenvalues --- 0.24524 0.24666 0.31767 0.32506 0.32751 Eigenvalues --- 0.33174 0.33443 0.34835 0.34887 0.34938 Eigenvalues --- 0.35006 0.35046 0.38011 0.41479 0.41538 Eigenvalues --- 0.42807 0.44537 0.45835 0.46287 0.55662 Eigenvalues --- 0.92015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.11157206D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33432 -0.35019 0.01587 Iteration 1 RMS(Cart)= 0.03537465 RMS(Int)= 0.00087965 Iteration 2 RMS(Cart)= 0.00103401 RMS(Int)= 0.00027551 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 0.00011 -0.00103 -0.00084 2.63250 R2 2.64597 0.00000 -0.00011 -0.00022 -0.00021 2.64576 R3 2.05755 -0.00003 0.00007 -0.00024 -0.00018 2.05738 R4 2.66184 -0.00035 0.00080 -0.00141 -0.00065 2.66119 R5 2.05773 -0.00010 0.00013 -0.00034 -0.00021 2.05752 R6 2.65399 0.00061 0.00007 -0.00083 -0.00097 2.65303 R7 2.81271 0.00060 -0.00049 0.00126 0.00094 2.81365 R8 2.65789 0.00002 0.00025 -0.00035 -0.00018 2.65772 R9 2.84492 -0.00002 0.00127 -0.00061 0.00042 2.84534 R10 2.63371 -0.00017 0.00018 -0.00095 -0.00072 2.63299 R11 2.05951 -0.00003 0.00009 -0.00013 -0.00004 2.05947 R12 2.05661 -0.00002 0.00003 -0.00018 -0.00015 2.05646 R13 2.09658 -0.00010 0.00086 0.00025 0.00111 2.09769 R14 3.44972 0.00004 -0.00166 -0.00139 -0.00284 3.44688 R15 2.08993 0.00017 0.00029 0.00084 0.00113 2.09106 R16 2.10221 -0.00051 0.00030 -0.00054 -0.00023 2.10198 R17 2.69934 -0.00042 0.00113 -0.00295 -0.00199 2.69734 R18 2.10128 -0.00037 0.00008 -0.00051 -0.00042 2.10085 R19 3.18284 0.00049 0.00479 0.00247 0.00731 3.19015 R20 2.76338 0.00016 0.00015 0.00074 0.00089 2.76427 A1 2.09262 0.00013 -0.00009 0.00021 0.00017 2.09279 A2 2.09598 -0.00009 0.00000 -0.00024 -0.00027 2.09571 A3 2.09458 -0.00004 0.00010 0.00003 0.00011 2.09469 A4 2.10712 0.00000 0.00031 0.00021 0.00038 2.10750 A5 2.08783 0.00003 -0.00037 0.00013 -0.00017 2.08766 A6 2.08823 -0.00003 0.00006 -0.00034 -0.00021 2.08802 A7 2.08289 -0.00006 -0.00036 -0.00038 -0.00070 2.08219 A8 2.06857 0.00009 -0.00165 -0.00195 -0.00307 2.06550 A9 2.13163 -0.00003 0.00199 0.00230 0.00370 2.13533 A10 2.08515 -0.00003 -0.00010 0.00062 0.00073 2.08588 A11 2.16370 -0.00033 0.00121 -0.00106 -0.00090 2.16280 A12 2.03388 0.00036 -0.00125 0.00046 -0.00004 2.03385 A13 2.10837 -0.00008 0.00036 -0.00047 -0.00030 2.10807 A14 2.08878 0.00007 -0.00023 0.00034 0.00020 2.08898 A15 2.08601 0.00001 -0.00014 0.00015 0.00010 2.08611 A16 2.09021 0.00004 -0.00013 -0.00019 -0.00030 2.08991 A17 2.09589 0.00000 0.00016 0.00014 0.00029 2.09617 A18 2.09707 -0.00004 -0.00003 0.00006 0.00002 2.09709 A19 1.92005 -0.00010 -0.00056 -0.00340 -0.00385 1.91620 A20 1.95385 0.00003 0.00347 0.00661 0.00967 1.96352 A21 1.94873 0.00000 -0.00078 -0.00234 -0.00301 1.94572 A22 1.87520 0.00004 -0.00183 0.00075 -0.00105 1.87415 A23 1.85568 -0.00004 0.00058 -0.00070 -0.00018 1.85551 A24 1.90632 0.00006 -0.00107 -0.00119 -0.00205 1.90427 A25 1.92960 -0.00013 -0.00031 -0.00244 -0.00251 1.92709 A26 2.01224 0.00056 -0.00204 -0.00371 -0.00716 2.00509 A27 1.94704 -0.00002 -0.00011 0.00319 0.00349 1.95053 A28 1.87200 -0.00021 0.00188 0.00457 0.00692 1.87893 A29 1.91089 0.00001 0.00105 -0.00023 0.00073 1.91163 A30 1.78491 -0.00024 -0.00027 -0.00110 -0.00097 1.78394 A31 1.67711 0.00015 0.00282 -0.00103 0.00112 1.67824 A32 1.88183 0.00014 0.00071 0.00070 0.00133 1.88316 A33 1.93752 -0.00040 -0.00475 -0.00606 -0.01065 1.92687 A34 2.07760 -0.00015 -0.00524 -0.01111 -0.01737 2.06023 D1 0.00059 -0.00007 0.00134 -0.00077 0.00056 0.00115 D2 3.13766 -0.00001 0.00022 0.00071 0.00093 3.13859 D3 -3.13974 -0.00003 0.00054 -0.00008 0.00045 -3.13930 D4 -0.00267 0.00003 -0.00058 0.00140 0.00081 -0.00186 D5 -0.00456 0.00000 -0.00164 0.00005 -0.00160 -0.00616 D6 -3.14072 -0.00001 -0.00146 -0.00123 -0.00268 3.13978 D7 3.13578 -0.00004 -0.00084 -0.00064 -0.00149 3.13429 D8 -0.00038 -0.00005 -0.00066 -0.00192 -0.00257 -0.00295 D9 0.00303 0.00007 0.00083 0.00143 0.00228 0.00531 D10 -3.12353 0.00003 0.00239 0.00415 0.00652 -3.11701 D11 -3.13405 0.00001 0.00195 -0.00005 0.00192 -3.13213 D12 0.02258 -0.00003 0.00351 0.00267 0.00615 0.02874 D13 -0.00266 -0.00001 -0.00268 -0.00136 -0.00405 -0.00671 D14 3.10556 0.00006 -0.01016 -0.00081 -0.01104 3.09452 D15 3.12333 0.00004 -0.00432 -0.00423 -0.00853 3.11480 D16 -0.05164 0.00010 -0.01180 -0.00368 -0.01552 -0.06716 D17 1.58067 -0.00018 -0.01092 -0.03303 -0.04393 1.53674 D18 -2.61888 -0.00017 -0.01136 -0.03010 -0.04160 -2.66047 D19 -0.47535 -0.00006 -0.01079 -0.02853 -0.03940 -0.51475 D20 -1.54544 -0.00022 -0.00931 -0.03019 -0.03951 -1.58496 D21 0.53820 -0.00021 -0.00975 -0.02726 -0.03718 0.50102 D22 2.68172 -0.00010 -0.00918 -0.02569 -0.03499 2.64673 D23 -0.00130 -0.00006 0.00240 0.00067 0.00306 0.00177 D24 3.13285 0.00008 0.00082 0.00344 0.00425 3.13709 D25 -3.11196 -0.00011 0.00932 0.00019 0.00956 -3.10239 D26 0.02219 0.00003 0.00774 0.00296 0.01075 0.03294 D27 -2.03582 0.00003 0.03055 0.04581 0.07659 -1.95923 D28 0.09083 0.00007 0.03131 0.04722 0.07855 0.16939 D29 2.11652 0.00012 0.02950 0.04560 0.07501 2.19153 D30 1.07330 0.00009 0.02328 0.04634 0.06980 1.14310 D31 -3.08323 0.00013 0.02404 0.04775 0.07177 -3.01147 D32 -1.05754 0.00018 0.02223 0.04614 0.06822 -0.98932 D33 0.00493 0.00006 -0.00023 0.00000 -0.00022 0.00471 D34 3.14109 0.00007 -0.00041 0.00128 0.00087 -3.14123 D35 -3.12923 -0.00008 0.00134 -0.00277 -0.00140 -3.13063 D36 0.00693 -0.00007 0.00116 -0.00149 -0.00031 0.00662 D37 -0.91338 0.00021 0.01166 0.01790 0.02964 -0.88374 D38 1.08325 -0.00012 0.00783 0.01111 0.01891 1.10215 D39 1.19646 0.00014 0.01187 0.01820 0.03006 1.22651 D40 -3.09010 -0.00020 0.00804 0.01140 0.01933 -3.07078 D41 -3.08079 0.00014 0.01102 0.01717 0.02826 -3.05253 D42 -1.08416 -0.00019 0.00719 0.01037 0.01753 -1.06664 D43 -0.71308 0.00010 -0.02511 -0.05332 -0.07811 -0.79119 D44 1.44428 0.00016 -0.02545 -0.05551 -0.08097 1.36331 D45 -2.82913 -0.00002 -0.02367 -0.05450 -0.07790 -2.90702 D46 1.05487 -0.00023 0.00534 0.02126 0.02612 1.08099 D47 -0.89568 -0.00035 0.00452 0.02259 0.02698 -0.86870 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.156802 0.001800 NO RMS Displacement 0.035363 0.001200 NO Predicted change in Energy=-2.739020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870046 -1.034699 0.153734 2 6 0 1.612461 -1.398720 0.629740 3 6 0 0.529677 -0.500797 0.562999 4 6 0 0.725833 0.771686 0.003260 5 6 0 1.999686 1.130241 -0.472875 6 6 0 3.066604 0.237329 -0.397195 7 1 0 -0.835411 -0.686049 2.197158 8 1 0 3.698962 -1.738379 0.208840 9 1 0 1.464290 -2.390160 1.054665 10 6 0 -0.782969 -0.933901 1.116404 11 6 0 -0.369287 1.789836 -0.173308 12 1 0 2.154209 2.115738 -0.911775 13 1 0 4.048090 0.525605 -0.768449 14 1 0 -0.581763 1.947701 -1.253672 15 16 0 -2.190788 -0.110532 0.299624 16 8 0 -1.602309 1.462843 0.467102 17 8 0 -2.189229 -0.508404 -1.108014 18 1 0 -0.108862 2.761449 0.300055 19 1 0 -0.912032 -2.030396 1.042374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393060 0.000000 3 C 2.435134 1.408241 0.000000 4 C 2.807725 2.426777 1.403922 0.000000 5 C 2.416015 2.785920 2.427807 1.406403 0.000000 6 C 1.400076 2.417806 2.811192 2.434155 1.393317 7 H 4.245887 2.992787 2.137349 3.061970 4.297181 8 H 1.088717 2.155462 3.420732 3.896432 3.403124 9 H 2.150605 1.088792 2.164470 3.412922 3.874693 10 C 3.779076 2.488169 1.488918 2.534679 3.811779 11 C 4.310248 3.839154 2.568518 1.505687 2.477265 12 H 3.401909 3.875717 3.414721 2.164261 1.089824 13 H 2.161656 3.404446 3.899421 3.419573 2.156132 14 H 4.773938 4.422713 3.245109 2.161642 2.818114 15 S 5.146592 4.029033 2.760905 3.061505 4.438056 16 O 5.132044 4.306940 2.900075 2.472467 3.737452 17 O 5.240731 4.273792 3.191362 3.372113 4.542639 18 H 4.827633 4.514272 3.334534 2.178063 2.775651 19 H 4.010637 2.634833 2.155922 3.407935 4.556721 6 7 8 9 10 6 C 0.000000 7 H 4.775879 0.000000 8 H 2.161151 5.061754 0.000000 9 H 3.402794 3.081868 2.476692 0.000000 10 C 4.299067 1.110050 4.643121 2.678558 0.000000 11 C 3.777003 3.459247 5.398610 4.726763 3.041913 12 H 2.150740 5.143278 4.300728 4.964473 4.694766 13 H 1.088231 5.840506 2.490503 4.301332 5.387203 14 H 4.119406 4.348471 5.835301 5.322761 3.736492 15 S 5.314765 2.401854 6.111242 4.373372 1.824012 16 O 4.903840 2.863382 6.198225 4.959323 2.614821 17 O 5.355853 3.576107 6.157738 4.643962 2.665829 18 H 4.115936 4.001514 5.895447 5.439055 3.844016 19 H 4.800467 1.773885 4.694819 2.403432 1.106544 11 12 13 14 15 11 C 0.000000 12 H 2.649449 0.000000 13 H 4.633108 2.477065 0.000000 14 H 1.112319 2.762367 4.867580 0.000000 15 S 2.674496 5.030185 6.361528 3.039409 0.000000 16 O 1.427373 4.054504 5.859352 2.058559 1.688154 17 O 3.076975 5.078394 6.331558 2.938982 1.462788 18 H 1.111722 2.647067 4.839519 1.816560 3.547209 19 H 4.045569 5.514613 5.866433 4.605014 2.423380 16 17 18 19 16 O 0.000000 17 O 2.590614 0.000000 18 H 1.986119 4.123412 0.000000 19 H 3.606956 2.927773 4.915069 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 -2.934343 -0.864755 0.144346 2 6 0 -1.699722 -1.441933 -0.144085 3 6 0 -0.547856 -0.644482 -0.286976 4 6 0 -0.651440 0.746704 -0.129283 5 6 0 -1.902726 1.319884 0.160057 6 6 0 -3.038139 0.523453 0.293729 7 1 0 0.838490 -1.397211 -1.729095 8 1 0 -3.817400 -1.491936 0.254605 9 1 0 -1.623947 -2.522254 -0.256481 10 6 0 0.737836 -1.314131 -0.626744 11 6 0 0.519930 1.689994 -0.201328 12 1 0 -1.985683 2.399080 0.287222 13 1 0 -4.001347 0.977823 0.517393 14 1 0 0.717049 2.140704 0.796298 15 16 0 2.188030 -0.392240 -0.015130 16 8 0 1.737389 1.101888 -0.658842 17 8 0 2.117160 -0.360439 1.445594 18 1 0 0.353723 2.497172 -0.947495 19 1 0 0.773008 -2.347529 -0.232674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1171661 0.7473028 0.6255679 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 343.5818888277 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005056 -0.001908 -0.000164 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779480789034E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.000272280 0.000036358 0.000072492 2 6 -0.000024798 -0.000271863 0.000171533 3 6 0.000165174 -0.000451909 0.000431833 4 6 0.000404073 0.001113542 -0.001207164 5 6 0.000030766 0.000008991 -0.000219230 6 6 0.000224129 0.000013800 0.000053128 7 1 0.000098364 -0.000235703 -0.000151815 8 1 0.000037376 -0.000035785 -0.000031250 9 1 0.000013501 0.000005341 0.000055924 10 6 -0.000653466 -0.000213648 0.000145241 11 6 0.000113798 -0.000046787 0.000743052 12 1 0.000020971 0.000011037 0.000073906 13 1 0.000035020 -0.000004353 -0.000010099 14 1 -0.000023758 0.000058002 0.000341646 15 16 -0.000165982 -0.000188325 0.000972067 16 8 -0.000439561 0.000402147 -0.000822992 17 8 -0.000017497 0.000140857 -0.000354489 18 1 -0.000043769 -0.000251775 -0.000248706 19 1 -0.000046618 -0.000089928 -0.000015075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207164 RMS 0.000354753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115620 RMS 0.000208960 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -3.12D-05 DEPred=-2.74D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 7.3726D-01 7.7671D-01 Trust test= 1.14D+00 RLast= 2.59D-01 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00288 0.01262 0.01616 0.01747 Eigenvalues --- 0.02016 0.02098 0.02119 0.02121 0.02137 Eigenvalues --- 0.02572 0.04121 0.05192 0.05965 0.06788 Eigenvalues --- 0.07141 0.10135 0.10866 0.12078 0.12279 Eigenvalues --- 0.14651 0.15990 0.16001 0.16003 0.16014 Eigenvalues --- 0.19479 0.21384 0.22000 0.22749 0.23115 Eigenvalues --- 0.24308 0.24687 0.31285 0.32533 0.32771 Eigenvalues --- 0.33194 0.33633 0.34827 0.34916 0.34966 Eigenvalues --- 0.35006 0.35083 0.38116 0.40868 0.41603 Eigenvalues --- 0.42767 0.44355 0.45835 0.46362 0.57295 Eigenvalues --- 0.92123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.34175012D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57471 1.09534 -0.91963 0.24958 Iteration 1 RMS(Cart)= 0.01342777 RMS(Int)= 0.00026880 Iteration 2 RMS(Cart)= 0.00012528 RMS(Int)= 0.00024640 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00037 0.00092 -0.00132 -0.00033 2.63217 R2 2.64576 0.00020 0.00031 -0.00129 -0.00087 2.64489 R3 2.05738 0.00005 0.00025 -0.00026 -0.00001 2.05736 R4 2.66119 0.00031 0.00206 -0.00249 -0.00048 2.66071 R5 2.05752 0.00002 0.00037 -0.00051 -0.00014 2.05738 R6 2.65303 0.00112 0.00100 0.00009 0.00088 2.65390 R7 2.81365 0.00082 -0.00008 -0.00110 -0.00108 2.81257 R8 2.65772 0.00022 0.00076 -0.00090 -0.00021 2.65751 R9 2.84534 0.00018 0.00159 -0.00018 0.00121 2.84655 R10 2.63299 0.00030 0.00080 -0.00090 -0.00005 2.63294 R11 2.05947 -0.00002 0.00023 -0.00023 0.00001 2.05948 R12 2.05646 0.00003 0.00017 -0.00023 -0.00006 2.05640 R13 2.09769 -0.00021 0.00111 -0.00024 0.00087 2.09856 R14 3.44688 0.00016 -0.00160 -0.00186 -0.00329 3.44359 R15 2.09106 0.00010 0.00024 0.00084 0.00108 2.09215 R16 2.10198 -0.00032 0.00022 -0.00100 -0.00077 2.10120 R17 2.69734 0.00021 0.00252 -0.00133 0.00108 2.69843 R18 2.10085 -0.00034 0.00031 -0.00091 -0.00060 2.10025 R19 3.19015 0.00019 0.00496 0.00105 0.00607 3.19622 R20 2.76427 0.00030 -0.00017 0.00001 -0.00016 2.76411 A1 2.09279 0.00009 -0.00015 0.00024 0.00013 2.09291 A2 2.09571 -0.00003 0.00004 -0.00042 -0.00040 2.09530 A3 2.09469 -0.00006 0.00012 0.00018 0.00028 2.09497 A4 2.10750 -0.00002 0.00034 0.00011 0.00031 2.10781 A5 2.08766 0.00001 -0.00058 0.00016 -0.00035 2.08730 A6 2.08802 0.00001 0.00023 -0.00026 0.00004 2.08806 A7 2.08219 -0.00011 -0.00051 0.00020 -0.00025 2.08194 A8 2.06550 0.00007 -0.00106 -0.00151 -0.00203 2.06348 A9 2.13533 0.00004 0.00156 0.00129 0.00225 2.13758 A10 2.08588 -0.00008 -0.00024 -0.00037 -0.00044 2.08544 A11 2.16280 -0.00046 0.00198 -0.00032 0.00071 2.16352 A12 2.03385 0.00054 -0.00192 0.00098 -0.00025 2.03360 A13 2.10807 0.00002 0.00065 -0.00012 0.00035 2.10843 A14 2.08898 0.00000 -0.00035 0.00032 0.00005 2.08904 A15 2.08611 -0.00001 -0.00032 -0.00017 -0.00040 2.08571 A16 2.08991 0.00009 -0.00009 -0.00005 -0.00012 2.08979 A17 2.09617 -0.00006 0.00022 0.00018 0.00039 2.09657 A18 2.09709 -0.00003 -0.00014 -0.00012 -0.00027 2.09682 A19 1.91620 -0.00011 0.00081 -0.00220 -0.00126 1.91494 A20 1.96352 0.00007 0.00196 0.00536 0.00687 1.97039 A21 1.94572 0.00004 0.00033 -0.00285 -0.00238 1.94334 A22 1.87415 0.00000 -0.00276 0.00224 -0.00048 1.87367 A23 1.85551 -0.00005 0.00080 -0.00077 -0.00003 1.85547 A24 1.90427 0.00004 -0.00132 -0.00195 -0.00304 1.90122 A25 1.92709 -0.00006 0.00014 -0.00045 -0.00013 1.92696 A26 2.00509 0.00042 -0.00009 0.00540 0.00412 2.00921 A27 1.95053 -0.00002 -0.00155 -0.00122 -0.00239 1.94813 A28 1.87893 -0.00022 -0.00020 -0.00311 -0.00291 1.87601 A29 1.91163 -0.00006 0.00139 -0.00040 0.00091 1.91254 A30 1.78394 -0.00008 0.00046 -0.00042 0.00037 1.78431 A31 1.67824 0.00015 0.00427 0.00729 0.01093 1.68917 A32 1.88316 0.00004 0.00058 0.00094 0.00154 1.88470 A33 1.92687 -0.00031 -0.00405 -0.00708 -0.01098 1.91590 A34 2.06023 0.00014 -0.00114 0.00274 0.00075 2.06099 D1 0.00115 -0.00005 0.00190 -0.00291 -0.00103 0.00012 D2 3.13859 0.00001 -0.00029 -0.00091 -0.00121 3.13738 D3 -3.13930 -0.00002 0.00060 -0.00153 -0.00094 -3.14024 D4 -0.00186 0.00004 -0.00159 0.00046 -0.00113 -0.00298 D5 -0.00616 0.00001 -0.00234 0.00143 -0.00091 -0.00707 D6 3.13978 0.00001 -0.00159 -0.00029 -0.00187 3.13792 D7 3.13429 -0.00002 -0.00104 0.00006 -0.00100 3.13330 D8 -0.00295 -0.00002 -0.00029 -0.00167 -0.00195 -0.00491 D9 0.00531 0.00004 0.00083 0.00191 0.00276 0.00807 D10 -3.11701 0.00005 0.00139 0.00300 0.00437 -3.11264 D11 -3.13213 -0.00003 0.00302 -0.00009 0.00295 -3.12918 D12 0.02874 -0.00002 0.00358 0.00100 0.00455 0.03329 D13 -0.00671 0.00001 -0.00308 0.00054 -0.00255 -0.00927 D14 3.09452 0.00011 -0.01105 0.00939 -0.00174 3.09278 D15 3.11480 0.00001 -0.00367 -0.00062 -0.00428 3.11052 D16 -0.06716 0.00010 -0.01164 0.00822 -0.00347 -0.07062 D17 1.53674 -0.00018 -0.00066 -0.02076 -0.02141 1.51533 D18 -2.66047 -0.00020 -0.00232 -0.01596 -0.01842 -2.67889 D19 -0.51475 -0.00007 -0.00237 -0.01668 -0.01913 -0.53389 D20 -1.58496 -0.00017 -0.00008 -0.01963 -0.01972 -1.60468 D21 0.50102 -0.00019 -0.00173 -0.01482 -0.01673 0.48429 D22 2.64673 -0.00006 -0.00178 -0.01555 -0.01744 2.62929 D23 0.00177 -0.00006 0.00267 -0.00201 0.00066 0.00242 D24 3.13709 0.00005 0.00040 0.00189 0.00227 3.13936 D25 -3.10239 -0.00012 0.00999 -0.01018 -0.00012 -3.10251 D26 0.03294 -0.00002 0.00772 -0.00628 0.00149 0.03443 D27 -1.95923 -0.00005 0.01792 -0.00435 0.01378 -1.94545 D28 0.16939 -0.00008 0.01768 -0.00487 0.01283 0.18221 D29 2.19153 0.00008 0.01710 -0.00267 0.01436 2.20589 D30 1.14310 0.00003 0.01017 0.00423 0.01457 1.15767 D31 -3.01147 0.00000 0.00994 0.00370 0.01362 -2.99785 D32 -0.98932 0.00017 0.00936 0.00590 0.01515 -0.97417 D33 0.00471 0.00005 0.00005 0.00102 0.00109 0.00581 D34 -3.14123 0.00004 -0.00070 0.00275 0.00205 -3.13918 D35 -3.13063 -0.00006 0.00232 -0.00287 -0.00052 -3.13114 D36 0.00662 -0.00006 0.00157 -0.00114 0.00044 0.00706 D37 -0.88374 0.00026 0.00775 0.01658 0.02440 -0.85934 D38 1.10215 -0.00001 0.00524 0.01208 0.01731 1.11947 D39 1.22651 0.00017 0.00814 0.01863 0.02674 1.25325 D40 -3.07078 -0.00010 0.00563 0.01413 0.01965 -3.05113 D41 -3.05253 0.00013 0.00692 0.01792 0.02491 -3.02763 D42 -1.06664 -0.00014 0.00441 0.01343 0.01782 -1.04882 D43 -0.79119 0.00017 -0.00779 0.01242 0.00494 -0.78625 D44 1.36331 0.00021 -0.00781 0.01316 0.00536 1.36868 D45 -2.90702 0.00002 -0.00615 0.01131 0.00541 -2.90161 D46 1.08099 -0.00027 -0.00297 -0.01841 -0.02180 1.05919 D47 -0.86870 -0.00029 -0.00451 -0.02081 -0.02534 -0.89404 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.065087 0.001800 NO RMS Displacement 0.013414 0.001200 NO Predicted change in Energy=-4.138150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872830 -1.032484 0.158593 2 6 0 1.613712 -1.398476 0.628487 3 6 0 0.530329 -0.501885 0.558942 4 6 0 0.726881 0.771021 -0.000858 5 6 0 2.002463 1.131055 -0.470885 6 6 0 3.070386 0.239830 -0.390147 7 1 0 -0.824803 -0.708641 2.197409 8 1 0 3.702089 -1.735487 0.216957 9 1 0 1.464975 -2.390899 1.050714 10 6 0 -0.780947 -0.937968 1.111720 11 6 0 -0.368827 1.788517 -0.182941 12 1 0 2.158280 2.117225 -0.907825 13 1 0 4.053458 0.530556 -0.755144 14 1 0 -0.586375 1.934837 -1.263499 15 16 0 -2.195784 -0.103753 0.322419 16 8 0 -1.602117 1.473636 0.464265 17 8 0 -2.223672 -0.497170 -1.086108 18 1 0 -0.102830 2.763825 0.278842 19 1 0 -0.912841 -2.033344 1.019728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.434979 1.407988 0.000000 4 C 2.807695 2.426779 1.404385 0.000000 5 C 2.415509 2.785367 2.427801 1.406293 0.000000 6 C 1.399617 2.417346 2.811192 2.434281 1.393291 7 H 4.234871 2.980561 2.136283 3.070749 4.300896 8 H 1.088710 2.155053 3.420349 3.896394 3.402781 9 H 2.150169 1.088717 2.164204 3.412965 3.874058 10 C 3.777230 2.485955 1.488347 2.536143 3.812200 11 C 4.310805 3.840026 2.569983 1.506330 2.477537 12 H 3.401250 3.875172 3.414875 2.164199 1.089829 13 H 2.161456 3.404109 3.899384 3.419486 2.155918 14 H 4.774247 4.419385 3.241285 2.161798 2.824249 15 S 5.155601 4.035126 2.765166 3.067851 4.447399 16 O 5.138017 4.314805 2.908431 2.476739 3.739634 17 O 5.273535 4.298569 3.207917 3.389961 4.570539 18 H 4.825036 4.515918 3.338294 2.176677 2.767723 19 H 4.009311 2.634311 2.154166 3.405106 4.553498 6 7 8 9 10 6 C 0.000000 7 H 4.771534 0.000000 8 H 2.160903 5.046717 0.000000 9 H 3.402083 3.063982 2.475761 0.000000 10 C 4.298323 1.110511 4.640501 2.675612 0.000000 11 C 3.777506 3.479911 5.399156 4.727818 3.046262 12 H 2.150474 5.150416 4.300217 4.963843 4.695937 13 H 1.088198 5.835290 2.490660 4.300729 5.386392 14 H 4.124038 4.361502 5.835576 5.317482 3.732631 15 S 5.325255 2.400222 6.120341 4.377512 1.822272 16 O 4.907604 2.893153 6.204371 4.968461 2.628565 17 O 5.390230 3.575337 6.192418 4.664583 2.665747 18 H 4.109428 4.032389 5.892796 5.442884 3.854452 19 H 4.798038 1.774689 4.693691 2.404748 1.107117 11 12 13 14 15 11 C 0.000000 12 H 2.649487 0.000000 13 H 4.633194 2.476394 0.000000 14 H 1.111909 2.773609 4.874267 0.000000 15 S 2.678404 5.040250 6.373108 3.043219 0.000000 16 O 1.427946 4.054309 5.861901 2.056600 1.691366 17 O 3.079046 5.105718 6.369310 2.937152 1.462703 18 H 1.111406 2.634177 4.830254 1.816549 3.550403 19 H 4.043388 5.511304 5.864118 4.589789 2.419815 16 17 18 19 16 O 0.000000 17 O 2.583421 0.000000 18 H 1.986663 4.122517 0.000000 19 H 3.616980 2.917645 4.921164 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 -2.939904 -0.865105 0.143061 2 6 0 -1.703626 -1.443035 -0.135758 3 6 0 -0.551326 -0.646252 -0.276372 4 6 0 -0.655725 0.745799 -0.122773 5 6 0 -1.908906 1.319278 0.157084 6 6 0 -3.045055 0.523196 0.286218 7 1 0 0.825322 -1.423781 -1.713032 8 1 0 -3.823175 -1.492435 0.250667 9 1 0 -1.627101 -2.523835 -0.242154 10 6 0 0.733275 -1.319156 -0.611300 11 6 0 0.515938 1.690068 -0.190533 12 1 0 -1.993402 2.398965 0.279000 13 1 0 -4.009828 0.978607 0.500665 14 1 0 0.715834 2.132290 0.809878 15 16 0 2.191184 -0.393553 -0.029549 16 8 0 1.735527 1.110440 -0.654927 17 8 0 2.148204 -0.355302 1.432023 18 1 0 0.344937 2.502463 -0.929449 19 1 0 0.770590 -2.345287 -0.197330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236223 0.7444067 0.6221604 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 343.3911940150 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000511 -0.001109 -0.000349 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779636859872E-01 A.U. after 16 cycles NFock= 15 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 0.000491275 -0.000242313 0.000055538 2 6 -0.000033256 -0.000430121 0.000229845 3 6 0.000288429 0.000269486 0.000013679 4 6 -0.000276913 0.000848158 -0.000903277 5 6 -0.000101168 0.000189964 -0.000181350 6 6 0.000337932 0.000240377 -0.000020967 7 1 0.000096937 -0.000289466 -0.000254430 8 1 0.000087906 -0.000045580 -0.000034599 9 1 0.000018361 -0.000044933 0.000140299 10 6 -0.000847257 -0.000089772 0.000494390 11 6 -0.000196057 -0.000554799 0.000808369 12 1 -0.000010252 0.000021112 0.000015268 13 1 0.000068401 -0.000024634 -0.000066394 14 1 0.000113586 0.000100386 0.000075623 15 16 -0.000057636 0.001807935 0.000215963 16 8 0.000289310 -0.001187446 -0.000036663 17 8 -0.000000309 -0.000414682 -0.000434567 18 1 -0.000198674 -0.000074776 -0.000186649 19 1 -0.000070616 -0.000078894 0.000069920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807935 RMS 0.000419530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159256 RMS 0.000254080 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.56D-05 DEPred=-4.14D-05 R= 3.77D-01 Trust test= 3.77D-01 RLast= 8.94D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00639 0.01480 0.01615 0.01747 Eigenvalues --- 0.02018 0.02106 0.02119 0.02121 0.02136 Eigenvalues --- 0.02537 0.04396 0.05731 0.06348 0.06817 Eigenvalues --- 0.07160 0.10178 0.10924 0.12083 0.12303 Eigenvalues --- 0.14956 0.15989 0.16001 0.16003 0.16019 Eigenvalues --- 0.19558 0.21486 0.22001 0.22759 0.23043 Eigenvalues --- 0.24208 0.24678 0.32168 0.32589 0.32807 Eigenvalues --- 0.33195 0.33635 0.34862 0.34919 0.34998 Eigenvalues --- 0.35021 0.35882 0.38064 0.40432 0.41655 Eigenvalues --- 0.43856 0.45171 0.45844 0.46437 0.57563 Eigenvalues --- 0.92202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.10560285D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84858 0.43211 -0.30379 -0.32586 0.34896 Iteration 1 RMS(Cart)= 0.00929850 RMS(Int)= 0.00015588 Iteration 2 RMS(Cart)= 0.00005787 RMS(Int)= 0.00014891 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 0.00066 0.00036 0.00068 0.00100 2.63317 R2 2.64489 0.00051 0.00080 -0.00004 0.00070 2.64559 R3 2.05736 0.00009 0.00002 0.00014 0.00016 2.05752 R4 2.66071 0.00065 0.00012 0.00067 0.00081 2.66152 R5 2.05738 0.00009 -0.00002 0.00018 0.00016 2.05754 R6 2.65390 0.00047 0.00032 0.00046 0.00089 2.65480 R7 2.81257 0.00105 0.00256 0.00016 0.00261 2.81518 R8 2.65751 0.00025 0.00027 -0.00015 0.00016 2.65767 R9 2.84655 -0.00049 -0.00140 0.00014 -0.00109 2.84546 R10 2.63294 0.00046 0.00002 0.00071 0.00070 2.63364 R11 2.05948 0.00001 0.00003 -0.00007 -0.00003 2.05945 R12 2.05640 0.00008 0.00003 0.00009 0.00012 2.05652 R13 2.09856 -0.00031 -0.00011 -0.00066 -0.00077 2.09779 R14 3.44359 0.00024 0.00065 -0.00008 0.00041 3.44400 R15 2.09215 0.00008 0.00035 0.00003 0.00038 2.09253 R16 2.10120 -0.00008 -0.00075 0.00089 0.00014 2.10135 R17 2.69843 -0.00044 -0.00176 -0.00002 -0.00166 2.69676 R18 2.10025 -0.00019 -0.00009 -0.00034 -0.00043 2.09983 R19 3.19622 -0.00116 -0.00166 -0.00078 -0.00246 3.19376 R20 2.76411 0.00053 0.00012 0.00055 0.00067 2.76477 A1 2.09291 -0.00005 0.00020 -0.00026 -0.00008 2.09283 A2 2.09530 0.00006 -0.00013 0.00036 0.00024 2.09554 A3 2.09497 -0.00001 -0.00007 -0.00009 -0.00015 2.09481 A4 2.10781 -0.00007 -0.00015 0.00011 0.00002 2.10783 A5 2.08730 0.00003 0.00017 -0.00016 -0.00002 2.08729 A6 2.08806 0.00004 -0.00002 0.00006 0.00000 2.08806 A7 2.08194 -0.00003 -0.00028 0.00004 -0.00026 2.08167 A8 2.06348 0.00025 0.00109 -0.00129 -0.00045 2.06302 A9 2.13758 -0.00022 -0.00081 0.00123 0.00070 2.13828 A10 2.08544 0.00008 0.00070 -0.00027 0.00032 2.08576 A11 2.16352 -0.00039 -0.00177 -0.00067 -0.00179 2.16172 A12 2.03360 0.00032 0.00103 0.00097 0.00165 2.03525 A13 2.10843 0.00004 -0.00049 0.00036 -0.00004 2.10839 A14 2.08904 -0.00004 0.00037 -0.00044 -0.00011 2.08892 A15 2.08571 0.00000 0.00012 0.00007 0.00016 2.08587 A16 2.08979 0.00003 0.00002 0.00005 0.00006 2.08985 A17 2.09657 -0.00005 0.00006 -0.00032 -0.00026 2.09631 A18 2.09682 0.00001 -0.00008 0.00027 0.00019 2.09702 A19 1.91494 -0.00010 -0.00037 -0.00094 -0.00136 1.91357 A20 1.97039 -0.00003 0.00002 0.00271 0.00283 1.97322 A21 1.94334 0.00013 0.00056 -0.00144 -0.00089 1.94245 A22 1.87367 0.00009 0.00066 0.00052 0.00120 1.87487 A23 1.85547 -0.00011 -0.00078 -0.00062 -0.00139 1.85408 A24 1.90122 0.00001 -0.00012 -0.00035 -0.00057 1.90065 A25 1.92696 -0.00006 -0.00116 0.00078 -0.00046 1.92649 A26 2.00921 0.00042 -0.00097 -0.00079 -0.00099 2.00823 A27 1.94813 0.00001 0.00161 0.00004 0.00140 1.94954 A28 1.87601 -0.00015 0.00059 0.00196 0.00228 1.87829 A29 1.91254 -0.00010 -0.00065 -0.00122 -0.00183 1.91071 A30 1.78431 -0.00013 0.00064 -0.00089 -0.00045 1.78387 A31 1.68917 -0.00017 -0.00297 0.00143 -0.00122 1.68795 A32 1.88470 -0.00015 -0.00035 -0.00036 -0.00073 1.88396 A33 1.91590 0.00024 0.00053 -0.00014 0.00031 1.91620 A34 2.06099 0.00041 -0.00146 -0.00119 -0.00212 2.05887 D1 0.00012 0.00000 -0.00067 0.00029 -0.00037 -0.00024 D2 3.13738 0.00006 -0.00012 0.00057 0.00046 3.13784 D3 -3.14024 0.00000 -0.00023 0.00072 0.00050 -3.13974 D4 -0.00298 0.00007 0.00031 0.00100 0.00132 -0.00167 D5 -0.00707 0.00001 0.00024 0.00139 0.00164 -0.00543 D6 3.13792 0.00002 -0.00005 0.00159 0.00154 3.13946 D7 3.13330 0.00000 -0.00020 0.00096 0.00077 3.13407 D8 -0.00491 0.00001 -0.00049 0.00116 0.00068 -0.00423 D9 0.00807 -0.00001 0.00038 -0.00241 -0.00205 0.00602 D10 -3.11264 0.00006 0.00000 -0.00126 -0.00123 -3.11387 D11 -3.12918 -0.00008 -0.00017 -0.00269 -0.00288 -3.13206 D12 0.03329 0.00000 -0.00054 -0.00154 -0.00205 0.03124 D13 -0.00927 0.00002 0.00034 0.00283 0.00317 -0.00609 D14 3.09278 0.00016 0.00528 0.00389 0.00925 3.10203 D15 3.11052 -0.00005 0.00072 0.00159 0.00230 3.11281 D16 -0.07062 0.00008 0.00566 0.00265 0.00837 -0.06225 D17 1.51533 -0.00017 -0.00424 -0.01510 -0.01932 1.49600 D18 -2.67889 -0.00014 -0.00365 -0.01333 -0.01689 -2.69578 D19 -0.53389 -0.00005 -0.00338 -0.01288 -0.01622 -0.55011 D20 -1.60468 -0.00009 -0.00461 -0.01389 -0.01846 -1.62314 D21 0.48429 -0.00007 -0.00403 -0.01212 -0.01603 0.46826 D22 2.62929 0.00003 -0.00376 -0.01166 -0.01536 2.61394 D23 0.00242 -0.00002 -0.00076 -0.00118 -0.00194 0.00048 D24 3.13936 0.00003 0.00168 -0.00250 -0.00082 3.13855 D25 -3.10251 -0.00012 -0.00537 -0.00213 -0.00751 -3.11003 D26 0.03443 -0.00008 -0.00293 -0.00345 -0.00639 0.02804 D27 -1.94545 -0.00025 0.00004 0.00656 0.00643 -1.93902 D28 0.18221 -0.00020 -0.00080 0.00919 0.00836 0.19058 D29 2.20589 -0.00008 0.00057 0.00754 0.00813 2.21402 D30 1.15767 -0.00013 0.00487 0.00757 0.01232 1.16999 D31 -2.99785 -0.00007 0.00403 0.01020 0.01426 -2.98360 D32 -0.97417 0.00004 0.00540 0.00855 0.01402 -0.96015 D33 0.00581 0.00000 0.00048 -0.00095 -0.00048 0.00533 D34 -3.13918 -0.00001 0.00077 -0.00115 -0.00039 -3.13956 D35 -3.13114 -0.00004 -0.00196 0.00037 -0.00160 -3.13275 D36 0.00706 -0.00005 -0.00167 0.00017 -0.00151 0.00555 D37 -0.85934 0.00007 -0.00102 0.00969 0.00866 -0.85068 D38 1.11947 0.00022 -0.00172 0.01002 0.00831 1.12777 D39 1.25325 -0.00001 -0.00104 0.01054 0.00954 1.26278 D40 -3.05113 0.00014 -0.00174 0.01087 0.00918 -3.04195 D41 -3.02763 -0.00008 -0.00168 0.00992 0.00825 -3.01937 D42 -1.04882 0.00007 -0.00238 0.01024 0.00789 -1.04092 D43 -0.78625 -0.00017 -0.00597 -0.00987 -0.01613 -0.80238 D44 1.36868 -0.00009 -0.00771 -0.00789 -0.01566 1.35302 D45 -2.90161 -0.00033 -0.00792 -0.00890 -0.01702 -2.91863 D46 1.05919 0.00009 0.00615 0.00063 0.00692 1.06611 D47 -0.89404 0.00026 0.00775 0.00043 0.00818 -0.88587 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.035869 0.001800 NO RMS Displacement 0.009295 0.001200 NO Predicted change in Energy=-1.202585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876357 -1.030030 0.164864 2 6 0 1.616106 -1.397124 0.632418 3 6 0 0.530596 -0.503011 0.555870 4 6 0 0.727048 0.769362 -0.006359 5 6 0 2.003017 1.129988 -0.475127 6 6 0 3.072633 0.240733 -0.388851 7 1 0 -0.822158 -0.726805 2.193937 8 1 0 3.707111 -1.730969 0.228119 9 1 0 1.468449 -2.387997 1.058866 10 6 0 -0.782777 -0.941479 1.105503 11 6 0 -0.369123 1.786244 -0.184278 12 1 0 2.158074 2.115218 -0.914413 13 1 0 4.055996 0.531548 -0.753189 14 1 0 -0.595772 1.926441 -1.263855 15 16 0 -2.199007 -0.095485 0.330877 16 8 0 -1.594741 1.476025 0.477645 17 8 0 -2.238010 -0.481473 -1.079805 18 1 0 -0.099107 2.764778 0.267701 19 1 0 -0.917483 -2.035571 1.000746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393413 0.000000 3 C 2.435823 1.408414 0.000000 4 C 2.808320 2.427370 1.404858 0.000000 5 C 2.416193 2.786154 2.428511 1.406376 0.000000 6 C 1.399987 2.418065 2.812046 2.434649 1.393662 7 H 4.229433 2.972003 2.136186 3.078938 4.307343 8 H 1.088792 2.155740 3.421338 3.897103 3.403464 9 H 2.150702 1.088801 2.164658 3.413692 3.874934 10 C 3.779141 2.487179 1.489731 2.538264 3.814448 11 C 4.311200 3.839526 2.568658 1.505754 2.478370 12 H 3.401963 3.875947 3.415485 2.164192 1.089813 13 H 2.161687 3.404812 3.900307 3.419971 2.156425 14 H 4.778874 4.419767 3.237644 2.161013 2.830218 15 S 5.163357 4.042311 2.769012 3.069769 4.450667 16 O 5.135062 4.311436 2.905126 2.474740 3.737831 17 O 5.292152 4.315592 3.215754 3.392409 4.576981 18 H 4.823332 4.516238 3.340361 2.176999 2.764645 19 H 4.012859 2.638627 2.154899 3.403879 4.552833 6 7 8 9 10 6 C 0.000000 7 H 4.772455 0.000000 8 H 2.161209 5.038558 0.000000 9 H 3.402868 3.048742 2.476577 0.000000 10 C 4.300570 1.110101 4.642434 2.676305 0.000000 11 C 3.778378 3.489494 5.399680 4.727194 3.045508 12 H 2.150889 5.159527 4.300936 4.964711 4.698091 13 H 1.088264 5.836557 2.490716 4.301474 5.388716 14 H 4.130912 4.364320 5.841013 5.316992 3.724754 15 S 5.331157 2.401098 6.129241 4.385865 1.822487 16 O 4.905215 2.897413 6.201347 4.965039 2.626369 17 O 5.403880 3.575222 6.214207 4.684718 2.665498 18 H 4.106312 4.052696 5.890722 5.443736 3.860785 19 H 4.799330 1.773600 4.698575 2.412521 1.107320 11 12 13 14 15 11 C 0.000000 12 H 2.651046 0.000000 13 H 4.634609 2.477118 0.000000 14 H 1.111985 2.782339 4.883180 0.000000 15 S 2.674839 5.042034 6.379140 3.033433 0.000000 16 O 1.427066 4.053395 5.859848 2.057580 1.690065 17 O 3.072010 5.108396 6.383368 2.920422 1.463056 18 H 1.111181 2.629484 4.826429 1.815254 3.548898 19 H 4.038719 5.509622 5.865312 4.574872 2.419702 16 17 18 19 16 O 0.000000 17 O 2.582874 0.000000 18 H 1.985418 4.114465 0.000000 19 H 3.614362 2.913367 4.924474 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 -2.944935 -0.862925 0.139300 2 6 0 -1.707963 -1.443258 -0.134040 3 6 0 -0.553100 -0.648379 -0.268533 4 6 0 -0.656384 0.744436 -0.116792 5 6 0 -1.909592 1.320117 0.158804 6 6 0 -3.047945 0.525811 0.283400 7 1 0 0.820294 -1.447457 -1.696313 8 1 0 -3.830049 -1.488508 0.242679 9 1 0 -1.633154 -2.524147 -0.241611 10 6 0 0.732987 -1.324950 -0.596452 11 6 0 0.516718 1.685576 -0.190155 12 1 0 -1.992603 2.399995 0.279908 13 1 0 -4.012759 0.982657 0.494929 14 1 0 0.724700 2.123883 0.810415 15 16 0 2.194007 -0.392154 -0.033629 16 8 0 1.729351 1.104047 -0.667504 17 8 0 2.161406 -0.342503 1.428221 18 1 0 0.343113 2.502151 -0.923497 19 1 0 0.771563 -2.345030 -0.167377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1293613 0.7426863 0.6209894 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 343.3442704703 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001845 -0.000539 -0.000005 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779872527879E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.000027110 0.000012924 -0.000024296 2 6 -0.000028591 -0.000026299 0.000044598 3 6 0.000074818 0.000122805 0.000059281 4 6 0.000049649 0.000267866 -0.000245849 5 6 -0.000039492 -0.000116992 -0.000049090 6 6 -0.000008232 0.000024839 0.000064090 7 1 0.000003806 -0.000142418 -0.000131178 8 1 0.000004447 0.000007229 0.000004045 9 1 0.000022035 0.000028730 0.000063087 10 6 -0.000070377 -0.000187665 0.000134829 11 6 0.000139260 -0.000107847 0.000153994 12 1 -0.000001238 -0.000007834 0.000009622 13 1 -0.000001798 -0.000013463 -0.000028974 14 1 0.000003465 0.000084518 0.000023357 15 16 0.000030169 0.001067294 0.000255201 16 8 -0.000147789 -0.000723351 0.000040066 17 8 -0.000009693 -0.000309726 -0.000272821 18 1 -0.000052911 0.000022002 -0.000067336 19 1 0.000005363 -0.000002614 -0.000032625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001067294 RMS 0.000200103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587499 RMS 0.000092570 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.36D-05 DEPred=-1.20D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 1.2399D+00 1.9466D-01 Trust test= 1.96D+00 RLast= 6.49D-02 DXMaxT set to 7.37D-01 ITU= 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00397 0.01287 0.01616 0.01777 Eigenvalues --- 0.01996 0.02094 0.02119 0.02121 0.02135 Eigenvalues --- 0.02517 0.04365 0.05790 0.06289 0.06691 Eigenvalues --- 0.07079 0.10164 0.10972 0.12033 0.12276 Eigenvalues --- 0.14625 0.15998 0.16002 0.16003 0.16025 Eigenvalues --- 0.19519 0.21460 0.22001 0.22552 0.22783 Eigenvalues --- 0.23978 0.24654 0.32129 0.32269 0.32628 Eigenvalues --- 0.33034 0.33205 0.34198 0.34866 0.34935 Eigenvalues --- 0.34999 0.35045 0.37360 0.40610 0.41628 Eigenvalues --- 0.43777 0.45401 0.45840 0.46412 0.59822 Eigenvalues --- 0.91440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67452007D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.73958 -0.55326 -0.08993 -0.17178 0.07539 Iteration 1 RMS(Cart)= 0.01464224 RMS(Int)= 0.00012042 Iteration 2 RMS(Cart)= 0.00014673 RMS(Int)= 0.00002304 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 0.00003 0.00058 -0.00031 0.00026 2.63343 R2 2.64559 -0.00001 0.00037 -0.00047 -0.00009 2.64550 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66152 0.00001 0.00027 -0.00029 -0.00003 2.66149 R5 2.05754 0.00000 0.00004 -0.00007 -0.00003 2.05751 R6 2.65480 0.00009 0.00072 -0.00022 0.00050 2.65529 R7 2.81518 0.00016 0.00196 -0.00010 0.00182 2.81700 R8 2.65767 -0.00006 0.00001 -0.00045 -0.00044 2.65722 R9 2.84546 -0.00013 -0.00084 -0.00043 -0.00123 2.84424 R10 2.63364 -0.00001 0.00040 -0.00035 0.00006 2.63370 R11 2.05945 -0.00001 -0.00004 -0.00002 -0.00006 2.05938 R12 2.05652 0.00000 0.00006 -0.00004 0.00002 2.05654 R13 2.09779 -0.00016 -0.00050 -0.00015 -0.00065 2.09713 R14 3.44400 0.00013 -0.00020 -0.00003 -0.00028 3.44372 R15 2.09253 0.00001 0.00053 0.00015 0.00068 2.09321 R16 2.10135 -0.00001 -0.00014 0.00013 -0.00001 2.10134 R17 2.69676 0.00008 -0.00148 0.00034 -0.00110 2.69566 R18 2.09983 -0.00002 -0.00049 0.00023 -0.00026 2.09957 R19 3.19376 -0.00059 -0.00109 -0.00101 -0.00208 3.19168 R20 2.76477 0.00035 0.00051 0.00039 0.00090 2.76568 A1 2.09283 0.00000 0.00000 -0.00005 -0.00005 2.09278 A2 2.09554 0.00001 0.00007 -0.00004 0.00003 2.09557 A3 2.09481 -0.00001 -0.00007 0.00009 0.00001 2.09482 A4 2.10783 -0.00002 0.00004 0.00019 0.00022 2.10805 A5 2.08729 0.00000 -0.00001 -0.00022 -0.00022 2.08707 A6 2.08806 0.00001 -0.00002 0.00003 0.00001 2.08807 A7 2.08167 0.00000 -0.00023 -0.00020 -0.00041 2.08126 A8 2.06302 -0.00004 -0.00062 -0.00139 -0.00196 2.06106 A9 2.13828 0.00003 0.00083 0.00162 0.00238 2.14066 A10 2.08576 -0.00002 0.00025 -0.00002 0.00021 2.08598 A11 2.16172 -0.00013 -0.00157 -0.00006 -0.00161 2.16011 A12 2.03525 0.00015 0.00146 0.00006 0.00152 2.03676 A13 2.10839 0.00002 -0.00008 0.00019 0.00011 2.10850 A14 2.08892 -0.00001 0.00000 -0.00005 -0.00005 2.08887 A15 2.08587 -0.00001 0.00008 -0.00014 -0.00006 2.08581 A16 2.08985 0.00002 0.00002 -0.00010 -0.00007 2.08978 A17 2.09631 -0.00001 -0.00012 0.00014 0.00002 2.09633 A18 2.09702 0.00000 0.00010 -0.00004 0.00005 2.09707 A19 1.91357 -0.00002 -0.00148 0.00052 -0.00096 1.91261 A20 1.97322 -0.00005 0.00351 0.00158 0.00497 1.97819 A21 1.94245 0.00005 -0.00121 -0.00108 -0.00224 1.94021 A22 1.87487 0.00002 0.00112 -0.00026 0.00088 1.87575 A23 1.85408 -0.00003 -0.00119 -0.00008 -0.00129 1.85280 A24 1.90065 0.00004 -0.00094 -0.00074 -0.00164 1.89901 A25 1.92649 0.00005 -0.00055 0.00077 0.00022 1.92671 A26 2.00823 0.00004 -0.00018 -0.00132 -0.00143 2.00680 A27 1.94954 0.00003 0.00096 0.00027 0.00119 1.95073 A28 1.87829 -0.00007 0.00137 0.00038 0.00172 1.88001 A29 1.91071 -0.00007 -0.00136 -0.00046 -0.00181 1.90890 A30 1.78387 0.00002 -0.00028 0.00031 0.00002 1.78389 A31 1.68795 -0.00003 0.00059 0.00142 0.00195 1.68990 A32 1.88396 -0.00016 -0.00029 -0.00117 -0.00147 1.88249 A33 1.91620 0.00015 -0.00176 0.00093 -0.00083 1.91538 A34 2.05887 0.00017 -0.00189 0.00031 -0.00156 2.05731 D1 -0.00024 0.00000 -0.00072 -0.00001 -0.00073 -0.00097 D2 3.13784 0.00003 0.00015 0.00021 0.00036 3.13820 D3 -3.13974 0.00000 0.00011 -0.00040 -0.00030 -3.14004 D4 -0.00167 0.00002 0.00097 -0.00018 0.00080 -0.00087 D5 -0.00543 0.00001 0.00126 0.00066 0.00192 -0.00351 D6 3.13946 0.00001 0.00086 0.00074 0.00160 3.14105 D7 3.13407 0.00001 0.00043 0.00105 0.00149 3.13556 D8 -0.00423 0.00002 0.00004 0.00113 0.00116 -0.00306 D9 0.00602 -0.00002 -0.00097 -0.00148 -0.00245 0.00357 D10 -3.11387 0.00000 -0.00001 -0.00294 -0.00295 -3.11682 D11 -3.13206 -0.00005 -0.00183 -0.00170 -0.00354 -3.13559 D12 0.03124 -0.00003 -0.00088 -0.00317 -0.00404 0.02720 D13 -0.00609 0.00003 0.00209 0.00230 0.00439 -0.00170 D14 3.10203 0.00005 0.00782 0.00157 0.00938 3.11141 D15 3.11281 0.00000 0.00107 0.00379 0.00486 3.11767 D16 -0.06225 0.00003 0.00680 0.00306 0.00985 -0.05239 D17 1.49600 -0.00006 -0.02001 -0.00962 -0.02961 1.46639 D18 -2.69578 -0.00009 -0.01733 -0.00856 -0.02590 -2.72168 D19 -0.55011 -0.00003 -0.01688 -0.00919 -0.02609 -0.57620 D20 -1.62314 -0.00004 -0.01901 -0.01111 -0.03009 -1.65323 D21 0.46826 -0.00006 -0.01632 -0.01005 -0.02638 0.44188 D22 2.61394 -0.00001 -0.01588 -0.01068 -0.02657 2.58736 D23 0.00048 -0.00002 -0.00157 -0.00168 -0.00325 -0.00277 D24 3.13855 0.00000 0.00005 -0.00118 -0.00113 3.13742 D25 -3.11003 -0.00003 -0.00683 -0.00100 -0.00784 -3.11787 D26 0.02804 -0.00002 -0.00521 -0.00050 -0.00572 0.02232 D27 -1.93902 -0.00007 0.00764 0.00497 0.01259 -1.92643 D28 0.19058 -0.00010 0.00890 0.00512 0.01400 0.20458 D29 2.21402 -0.00003 0.00910 0.00483 0.01392 2.22795 D30 1.16999 -0.00005 0.01320 0.00426 0.01743 1.18742 D31 -2.98360 -0.00008 0.01445 0.00441 0.01884 -2.96475 D32 -0.96015 -0.00001 0.01465 0.00412 0.01877 -0.94138 D33 0.00533 0.00000 -0.00011 0.00019 0.00007 0.00540 D34 -3.13956 -0.00001 0.00028 0.00012 0.00040 -3.13917 D35 -3.13275 -0.00001 -0.00173 -0.00031 -0.00205 -3.13479 D36 0.00555 -0.00002 -0.00134 -0.00038 -0.00172 0.00383 D37 -0.85068 0.00006 0.01113 0.00857 0.01973 -0.83095 D38 1.12777 0.00017 0.00939 0.00984 0.01923 1.14700 D39 1.26278 0.00001 0.01221 0.01002 0.02224 1.28503 D40 -3.04195 0.00012 0.01046 0.01129 0.02174 -3.02021 D41 -3.01937 0.00000 0.01093 0.00941 0.02037 -2.99900 D42 -1.04092 0.00010 0.00918 0.01068 0.01987 -1.02106 D43 -0.80238 -0.00004 -0.01272 -0.00568 -0.01844 -0.82082 D44 1.35302 -0.00001 -0.01250 -0.00529 -0.01781 1.33521 D45 -2.91863 -0.00011 -0.01361 -0.00551 -0.01916 -2.93779 D46 1.06611 0.00002 0.00233 -0.00060 0.00170 1.06781 D47 -0.88587 0.00017 0.00287 -0.00019 0.00268 -0.88318 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.062521 0.001800 NO RMS Displacement 0.014638 0.001200 NO Predicted change in Energy=-9.955106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880382 -1.026115 0.173916 2 6 0 1.618912 -1.394191 0.637813 3 6 0 0.531315 -0.503452 0.552330 4 6 0 0.727982 0.767951 -0.012666 5 6 0 2.004300 1.128617 -0.479751 6 6 0 3.075580 0.242092 -0.385881 7 1 0 -0.817262 -0.758213 2.189153 8 1 0 3.712711 -1.724490 0.244425 9 1 0 1.472377 -2.383023 1.069319 10 6 0 -0.783802 -0.947207 1.096121 11 6 0 -0.368474 1.783928 -0.188498 12 1 0 2.158979 2.112543 -0.921995 13 1 0 4.059425 0.533163 -0.748734 14 1 0 -0.607658 1.913206 -1.266729 15 16 0 -2.203171 -0.083325 0.347774 16 8 0 -1.584769 1.481652 0.492755 17 8 0 -2.264966 -0.461609 -1.064674 18 1 0 -0.092690 2.767569 0.248325 19 1 0 -0.921963 -2.038704 0.967662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393552 0.000000 3 C 2.436081 1.408400 0.000000 4 C 2.808258 2.427290 1.405121 0.000000 5 C 2.416127 2.786042 2.428688 1.406142 0.000000 6 C 1.399937 2.418109 2.812358 2.434549 1.393692 7 H 4.219659 2.957376 2.136060 3.092727 4.317915 8 H 1.088793 2.155886 3.421552 3.897045 3.403427 9 H 2.150680 1.088788 2.164639 3.413715 3.874813 10 C 3.779277 2.486539 1.490691 2.540998 3.816534 11 C 4.310772 3.838351 2.567208 1.505106 2.478774 12 H 3.401855 3.875804 3.415605 2.163923 1.089779 13 H 2.161660 3.404895 3.900628 3.419859 2.156491 14 H 4.783460 4.418570 3.232100 2.160606 2.838528 15 S 5.173161 4.051026 2.774124 3.073475 4.456054 16 O 5.131094 4.307562 2.902069 2.472577 3.735214 17 O 5.322348 4.341968 3.230425 3.402393 4.593211 18 H 4.820449 4.516805 3.343857 2.177174 2.759280 19 H 4.014124 2.642015 2.154417 3.400099 4.548619 6 7 8 9 10 6 C 0.000000 7 H 4.773429 0.000000 8 H 2.161172 5.023576 0.000000 9 H 3.402807 3.022662 2.476532 0.000000 10 C 4.301813 1.109756 4.642002 2.674440 0.000000 11 C 3.778588 3.509575 5.399304 4.725920 3.046612 12 H 2.150851 5.174795 4.300865 4.964562 4.700514 13 H 1.088272 5.837886 2.490697 4.301428 5.389976 14 H 4.139414 4.373046 5.846537 5.314249 3.714303 15 S 5.339415 2.401436 6.140176 4.395326 1.822341 16 O 4.901771 2.912701 6.197121 4.961278 2.627729 17 O 5.429308 3.573684 6.248298 4.713119 2.664337 18 H 4.100997 4.089371 5.887247 5.445371 3.872461 19 H 4.797338 1.772756 4.701276 2.421105 1.107680 11 12 13 14 15 11 C 0.000000 12 H 2.652174 0.000000 13 H 4.635145 2.477126 0.000000 14 H 1.111982 2.795149 4.894333 0.000000 15 S 2.672141 5.046039 6.387683 3.022981 0.000000 16 O 1.426482 4.051567 5.856437 2.058341 1.688962 17 O 3.067052 5.120343 6.409939 2.902971 1.463533 18 H 1.111044 2.620824 4.819414 1.813978 3.548467 19 H 4.031820 5.504168 5.862997 4.550701 2.418525 16 17 18 19 16 O 0.000000 17 O 2.581573 0.000000 18 H 1.984850 4.107352 0.000000 19 H 3.613552 2.901944 4.930050 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 -2.951054 -0.860951 0.134218 2 6 0 -1.713132 -1.443305 -0.131115 3 6 0 -0.555914 -0.650567 -0.257613 4 6 0 -0.658682 0.742874 -0.108861 5 6 0 -1.912118 1.320234 0.160933 6 6 0 -3.052484 0.527775 0.279048 7 1 0 0.812017 -1.485377 -1.669920 8 1 0 -3.837953 -1.485037 0.231157 9 1 0 -1.639827 -2.524191 -0.239601 10 6 0 0.731216 -1.332894 -0.573664 11 6 0 0.515537 1.681266 -0.186144 12 1 0 -1.994263 2.400294 0.280684 13 1 0 -4.017650 0.986084 0.485794 14 1 0 0.734029 2.111833 0.815543 15 16 0 2.197590 -0.390086 -0.042831 16 8 0 1.720336 1.099215 -0.680643 17 8 0 2.186259 -0.328184 1.419348 18 1 0 0.337886 2.504787 -0.910486 19 1 0 0.771355 -2.341859 -0.118325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1379057 0.7402130 0.6189142 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 343.2668204631 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002065 -0.000979 -0.000190 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779994115646E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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 -0.000064005 0.000004957 -0.000057200 2 6 0.000043829 -0.000000101 0.000034812 3 6 -0.000322530 0.000102881 0.000019959 4 6 0.000038343 -0.000216487 0.000299993 5 6 0.000053874 -0.000014813 0.000043395 6 6 -0.000004063 -0.000059754 0.000000391 7 1 -0.000061900 -0.000006972 -0.000016522 8 1 -0.000005098 0.000008014 0.000017573 9 1 0.000013518 0.000001258 0.000017421 10 6 0.000420421 -0.000234503 -0.000023953 11 6 0.000213024 0.000272208 -0.000404783 12 1 -0.000004731 0.000007443 -0.000033342 13 1 -0.000007332 -0.000006711 -0.000021149 14 1 -0.000051690 0.000064936 -0.000069113 15 16 0.000058691 0.000601541 0.000061077 16 8 -0.000374420 -0.000400241 0.000231268 17 8 -0.000002381 -0.000223231 -0.000055954 18 1 0.000014943 0.000067816 0.000046519 19 1 0.000041505 0.000031762 -0.000090391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601541 RMS 0.000167557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379776 RMS 0.000082828 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.22D-05 DEPred=-9.96D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.2399D+00 3.0216D-01 Trust test= 1.22D+00 RLast= 1.01D-01 DXMaxT set to 7.37D-01 ITU= 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00330 0.01346 0.01613 0.01776 Eigenvalues --- 0.01989 0.02088 0.02118 0.02121 0.02138 Eigenvalues --- 0.02581 0.04401 0.05777 0.06191 0.06764 Eigenvalues --- 0.07132 0.10237 0.11003 0.12008 0.12278 Eigenvalues --- 0.14438 0.15998 0.16001 0.16004 0.16028 Eigenvalues --- 0.19534 0.21760 0.22001 0.22585 0.22853 Eigenvalues --- 0.24277 0.24646 0.32080 0.32342 0.32728 Eigenvalues --- 0.32966 0.33206 0.34337 0.34874 0.34934 Eigenvalues --- 0.34999 0.35044 0.37841 0.41550 0.41638 Eigenvalues --- 0.44544 0.45841 0.46363 0.46589 0.63552 Eigenvalues --- 0.91244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.32327316D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55157 -0.74374 0.19574 0.02353 -0.02710 Iteration 1 RMS(Cart)= 0.01088094 RMS(Int)= 0.00007544 Iteration 2 RMS(Cart)= 0.00008591 RMS(Int)= 0.00003105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63343 -0.00007 -0.00007 0.00028 0.00022 2.63365 R2 2.64550 -0.00006 -0.00019 0.00025 0.00007 2.64557 R3 2.05752 -0.00001 -0.00003 0.00008 0.00004 2.05756 R4 2.66149 0.00001 -0.00019 0.00060 0.00041 2.66190 R5 2.05751 0.00000 -0.00005 0.00012 0.00007 2.05758 R6 2.65529 -0.00005 0.00008 0.00007 0.00012 2.65542 R7 2.81700 -0.00034 0.00052 -0.00026 0.00026 2.81725 R8 2.65722 0.00005 -0.00028 0.00041 0.00012 2.65735 R9 2.84424 0.00023 -0.00045 0.00048 0.00002 2.84426 R10 2.63370 0.00000 -0.00012 0.00037 0.00025 2.63395 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05654 0.00000 -0.00002 0.00007 0.00005 2.05659 R13 2.09713 -0.00002 -0.00018 0.00003 -0.00014 2.09699 R14 3.44372 0.00012 -0.00032 0.00035 0.00003 3.44376 R15 2.09321 -0.00003 0.00034 0.00013 0.00047 2.09368 R16 2.10134 0.00009 -0.00004 0.00014 0.00010 2.10144 R17 2.69566 0.00038 -0.00034 0.00046 0.00012 2.69578 R18 2.09957 0.00008 -0.00007 0.00006 -0.00002 2.09955 R19 3.19168 -0.00023 -0.00046 -0.00040 -0.00084 3.19084 R20 2.76568 0.00011 0.00039 0.00017 0.00057 2.76624 A1 2.09278 0.00000 -0.00001 -0.00007 -0.00007 2.09272 A2 2.09557 -0.00001 -0.00004 0.00002 -0.00002 2.09555 A3 2.09482 0.00000 0.00004 0.00005 0.00009 2.09491 A4 2.10805 0.00001 0.00013 0.00016 0.00027 2.10832 A5 2.08707 -0.00002 -0.00012 -0.00018 -0.00029 2.08677 A6 2.08807 0.00000 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00020 -0.00013 -0.00032 2.08095 A8 2.06106 -0.00014 -0.00109 -0.00082 -0.00182 2.05924 A9 2.14066 0.00012 0.00129 0.00096 0.00214 2.14280 A10 2.08598 -0.00005 0.00007 -0.00002 0.00007 2.08605 A11 2.16011 0.00008 -0.00056 0.00014 -0.00052 2.15960 A12 2.03676 -0.00003 0.00052 -0.00015 0.00046 2.03722 A13 2.10850 0.00002 0.00006 0.00015 0.00019 2.10870 A14 2.08887 -0.00001 0.00000 -0.00010 -0.00009 2.08879 A15 2.08581 -0.00001 -0.00006 -0.00005 -0.00011 2.08570 A16 2.08978 0.00000 -0.00006 -0.00009 -0.00014 2.08964 A17 2.09633 0.00000 0.00007 0.00006 0.00012 2.09645 A18 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A19 1.91261 0.00004 -0.00038 0.00045 0.00009 1.91270 A20 1.97819 -0.00006 0.00248 0.00089 0.00326 1.98145 A21 1.94021 0.00000 -0.00115 -0.00078 -0.00190 1.93831 A22 1.87575 -0.00004 0.00023 -0.00038 -0.00014 1.87561 A23 1.85280 0.00002 -0.00045 0.00029 -0.00017 1.85262 A24 1.89901 0.00004 -0.00086 -0.00049 -0.00130 1.89771 A25 1.92671 0.00011 0.00014 0.00073 0.00089 1.92760 A26 2.00680 -0.00022 -0.00078 -0.00137 -0.00225 2.00455 A27 1.95073 0.00005 0.00047 0.00023 0.00074 1.95147 A28 1.88001 0.00003 0.00069 0.00069 0.00141 1.88142 A29 1.90890 -0.00003 -0.00062 0.00005 -0.00058 1.90832 A30 1.78389 0.00007 0.00007 -0.00036 -0.00025 1.78364 A31 1.68990 0.00010 0.00138 0.00126 0.00253 1.69243 A32 1.88249 -0.00017 -0.00063 -0.00097 -0.00161 1.88089 A33 1.91538 0.00012 -0.00084 0.00054 -0.00027 1.91510 A34 2.05731 0.00000 -0.00092 -0.00047 -0.00146 2.05585 D1 -0.00097 0.00002 -0.00032 0.00079 0.00046 -0.00051 D2 3.13820 0.00001 0.00013 0.00008 0.00022 3.13841 D3 -3.14004 0.00001 -0.00025 0.00068 0.00043 -3.13961 D4 -0.00087 0.00000 0.00020 -0.00003 0.00018 -0.00069 D5 -0.00351 0.00001 0.00070 0.00046 0.00116 -0.00236 D6 3.14105 0.00001 0.00051 0.00040 0.00091 -3.14122 D7 3.13556 0.00002 0.00063 0.00057 0.00119 3.13675 D8 -0.00306 0.00002 0.00044 0.00051 0.00095 -0.00211 D9 0.00357 -0.00003 -0.00088 -0.00128 -0.00216 0.00141 D10 -3.11682 -0.00003 -0.00120 -0.00143 -0.00263 -3.11945 D11 -3.13559 -0.00001 -0.00134 -0.00058 -0.00191 -3.13751 D12 0.02720 -0.00002 -0.00165 -0.00073 -0.00238 0.02482 D13 -0.00170 0.00001 0.00169 0.00054 0.00223 0.00053 D14 3.11141 -0.00004 0.00309 -0.00039 0.00269 3.11411 D15 3.11767 0.00001 0.00199 0.00068 0.00267 3.12034 D16 -0.05239 -0.00004 0.00339 -0.00026 0.00313 -0.04926 D17 1.46639 0.00002 -0.01389 -0.00650 -0.02038 1.44602 D18 -2.72168 -0.00004 -0.01223 -0.00608 -0.01833 -2.74001 D19 -0.57620 -0.00003 -0.01241 -0.00666 -0.01909 -0.59529 D20 -1.65323 0.00002 -0.01419 -0.00663 -0.02082 -1.67405 D21 0.44188 -0.00005 -0.01254 -0.00622 -0.01878 0.42310 D22 2.58736 -0.00003 -0.01272 -0.00680 -0.01954 2.56783 D23 -0.00277 0.00001 -0.00133 0.00069 -0.00064 -0.00341 D24 3.13742 -0.00003 -0.00034 -0.00073 -0.00108 3.13634 D25 -3.11787 0.00006 -0.00262 0.00155 -0.00106 -3.11892 D26 0.02232 0.00002 -0.00163 0.00013 -0.00149 0.02083 D27 -1.92643 0.00004 0.00783 0.00599 0.01384 -1.91260 D28 0.20458 0.00000 0.00829 0.00647 0.01475 0.21933 D29 2.22795 -0.00002 0.00820 0.00525 0.01344 2.24139 D30 1.18742 -0.00001 0.00919 0.00508 0.01428 1.20171 D31 -2.96475 -0.00005 0.00965 0.00556 0.01520 -2.94955 D32 -0.94138 -0.00007 0.00956 0.00434 0.01389 -0.92750 D33 0.00540 -0.00002 0.00013 -0.00120 -0.00107 0.00433 D34 -3.13917 -0.00003 0.00032 -0.00114 -0.00082 -3.13999 D35 -3.13479 0.00002 -0.00086 0.00022 -0.00063 -3.13542 D36 0.00383 0.00002 -0.00067 0.00028 -0.00039 0.00344 D37 -0.83095 0.00000 0.01011 0.00582 0.01595 -0.81500 D38 1.14700 0.00012 0.00958 0.00665 0.01623 1.16323 D39 1.28503 -0.00002 0.01135 0.00668 0.01802 1.30305 D40 -3.02021 0.00010 0.01082 0.00751 0.01831 -3.00190 D41 -2.99900 0.00001 0.01050 0.00658 0.01710 -2.98191 D42 -1.02106 0.00013 0.00998 0.00741 0.01738 -1.00367 D43 -0.82082 0.00002 -0.00917 -0.00568 -0.01483 -0.83565 D44 1.33521 0.00003 -0.00899 -0.00515 -0.01415 1.32106 D45 -2.93779 0.00004 -0.00939 -0.00499 -0.01436 -2.95214 D46 1.06781 0.00002 0.00024 0.00015 0.00032 1.06813 D47 -0.88318 0.00013 0.00055 0.00052 0.00106 -0.88212 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.046802 0.001800 NO RMS Displacement 0.010879 0.001200 NO Predicted change in Energy=-3.171912D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.882975 -1.023835 0.179550 2 6 0 1.620677 -1.392256 0.641266 3 6 0 0.531743 -0.503338 0.550483 4 6 0 0.728878 0.767687 -0.015362 5 6 0 2.005956 1.128676 -0.480316 6 6 0 3.078001 0.243247 -0.382938 7 1 0 -0.813851 -0.781500 2.186119 8 1 0 3.715949 -1.721074 0.253925 9 1 0 1.474568 -2.380202 1.075034 10 6 0 -0.783884 -0.951331 1.089922 11 6 0 -0.368160 1.782654 -0.193492 12 1 0 2.160612 2.111965 -0.924107 13 1 0 4.062165 0.534440 -0.744909 14 1 0 -0.616534 1.901094 -1.270944 15 16 0 -2.205576 -0.074268 0.361538 16 8 0 -1.577562 1.486737 0.502795 17 8 0 -2.285336 -0.448802 -1.051320 18 1 0 -0.089022 2.770930 0.230528 19 1 0 -0.924391 -2.040432 0.942895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393668 0.000000 3 C 2.436555 1.408615 0.000000 4 C 2.808501 2.427307 1.405186 0.000000 5 C 2.416173 2.785944 2.428851 1.406208 0.000000 6 C 1.399973 2.418192 2.812844 2.434856 1.393825 7 H 4.213261 2.947290 2.136189 3.102662 4.325501 8 H 1.088816 2.155996 3.421988 3.897312 3.403566 9 H 2.150635 1.088825 2.164877 3.413828 3.874753 10 C 3.778873 2.485482 1.490827 2.542661 3.817758 11 C 4.311081 3.838274 2.566921 1.505119 2.479190 12 H 3.401928 3.875756 3.415763 2.163969 1.089829 13 H 2.161790 3.405070 3.901141 3.420152 2.156646 14 H 4.785991 4.416765 3.227604 2.161303 2.845905 15 S 5.179589 4.056544 2.777178 3.076031 4.460134 16 O 5.128728 4.305404 2.900317 2.470867 3.733137 17 O 5.343888 4.360263 3.241093 3.411531 4.607566 18 H 4.820332 4.519280 3.347917 2.177706 2.755218 19 H 4.014000 2.643574 2.153363 3.396629 4.544855 6 7 8 9 10 6 C 0.000000 7 H 4.774586 0.000000 8 H 2.161279 5.013508 0.000000 9 H 3.402816 3.004533 2.476380 0.000000 10 C 4.302381 1.109679 4.641109 2.672545 0.000000 11 C 3.779112 3.526482 5.399652 4.725904 3.048713 12 H 2.150948 5.185853 4.301049 4.964553 4.702143 13 H 1.088300 5.839363 2.490959 4.301510 5.390576 14 H 4.145672 4.380243 5.849422 5.310915 3.706484 15 S 5.345207 2.401285 6.147196 4.401121 1.822359 16 O 4.899495 2.926044 6.194614 4.959452 2.630365 17 O 5.448949 3.571690 6.271983 4.731656 2.663046 18 H 4.098238 4.119402 5.886973 5.449051 3.882862 19 H 4.795014 1.772776 4.702066 2.426501 1.107927 11 12 13 14 15 11 C 0.000000 12 H 2.652722 0.000000 13 H 4.635718 2.477217 0.000000 14 H 1.112035 2.806653 4.902518 0.000000 15 S 2.670639 5.049366 6.393694 3.015313 0.000000 16 O 1.426546 4.049802 5.854071 2.059470 1.688518 17 O 3.064446 5.132267 6.430507 2.890527 1.463833 18 H 1.111036 2.613095 4.815154 1.813643 3.548537 19 H 4.027004 5.499577 5.860409 4.531169 2.417688 16 17 18 19 16 O 0.000000 17 O 2.581187 0.000000 18 H 1.984700 4.102877 0.000000 19 H 3.614035 2.891774 4.935029 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 -2.955088 -0.860136 0.131357 2 6 0 -1.716412 -1.443433 -0.128940 3 6 0 -0.557658 -0.651763 -0.250362 4 6 0 -0.660461 0.742013 -0.104183 5 6 0 -1.914595 1.320325 0.160627 6 6 0 -3.056033 0.528719 0.275639 7 1 0 0.806447 -1.512260 -1.651099 8 1 0 -3.842822 -1.483618 0.224731 9 1 0 -1.643774 -2.524426 -0.237185 10 6 0 0.729518 -1.338194 -0.557860 11 6 0 0.514714 1.679359 -0.179865 12 1 0 -1.996442 2.400571 0.279350 13 1 0 -4.021497 0.987850 0.479290 14 1 0 0.740505 2.101027 0.824046 15 16 0 2.199780 -0.388520 -0.050473 16 8 0 1.713929 1.097533 -0.688192 17 8 0 2.205019 -0.320732 1.411780 18 1 0 0.334959 2.509760 -0.895771 19 1 0 0.770659 -2.338334 -0.082961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1434839 0.7385017 0.6173027 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 343.1941548781 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001091 -0.000720 -0.000161 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780044580096E-01 A.U. after 14 cycles NFock= 13 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 -0.000186358 0.000043193 -0.000025514 2 6 0.000111776 0.000089771 -0.000056179 3 6 -0.000203868 0.000102072 -0.000005459 4 6 0.000063721 -0.000284530 0.000311709 5 6 0.000074915 -0.000103756 0.000034048 6 6 -0.000131954 -0.000023244 0.000025920 7 1 -0.000047877 0.000025522 -0.000002633 8 1 -0.000021667 0.000021789 0.000011874 9 1 0.000002792 0.000021084 -0.000002452 10 6 0.000417946 -0.000186953 -0.000030639 11 6 0.000211747 0.000263350 -0.000392114 12 1 -0.000007467 -0.000011450 -0.000001871 13 1 -0.000029867 -0.000010286 -0.000001003 14 1 -0.000034221 0.000011461 -0.000027803 15 16 0.000026954 0.000392717 -0.000029329 16 8 -0.000325773 -0.000297450 0.000171001 17 8 0.000012120 -0.000131752 0.000046123 18 1 0.000044502 0.000047405 0.000051802 19 1 0.000022580 0.000031058 -0.000077481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417946 RMS 0.000146973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338736 RMS 0.000078816 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.05D-06 DEPred=-3.17D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 1.2399D+00 2.3257D-01 Trust test= 1.59D+00 RLast= 7.75D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00264 0.01436 0.01612 0.01746 Eigenvalues --- 0.01973 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02521 0.04369 0.05478 0.05979 0.06768 Eigenvalues --- 0.07156 0.10273 0.10959 0.11871 0.12141 Eigenvalues --- 0.14055 0.15992 0.16001 0.16004 0.16023 Eigenvalues --- 0.19538 0.21632 0.22001 0.22556 0.22889 Eigenvalues --- 0.24373 0.24697 0.31762 0.32300 0.32831 Eigenvalues --- 0.32872 0.33217 0.34350 0.34871 0.34932 Eigenvalues --- 0.35000 0.35035 0.37773 0.40118 0.41558 Eigenvalues --- 0.43747 0.45086 0.45856 0.46545 0.67107 Eigenvalues --- 0.91619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.11884951D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08448 -0.73195 -0.98888 0.52889 0.10746 Iteration 1 RMS(Cart)= 0.00919481 RMS(Int)= 0.00005245 Iteration 2 RMS(Cart)= 0.00006370 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00024 -0.00027 -0.00015 -0.00041 2.63324 R2 2.64557 -0.00015 -0.00031 0.00006 -0.00024 2.64532 R3 2.05756 -0.00003 -0.00005 0.00001 -0.00004 2.05752 R4 2.66190 -0.00011 -0.00003 0.00030 0.00027 2.66217 R5 2.05758 -0.00002 -0.00002 0.00003 0.00001 2.05759 R6 2.65542 -0.00018 -0.00036 -0.00007 -0.00043 2.65499 R7 2.81725 -0.00034 -0.00063 0.00005 -0.00058 2.81667 R8 2.65735 -0.00007 -0.00010 0.00007 -0.00003 2.65732 R9 2.84426 0.00014 0.00016 -0.00004 0.00011 2.84438 R10 2.63395 -0.00018 -0.00015 -0.00018 -0.00033 2.63362 R11 2.05948 -0.00001 0.00010 -0.00006 0.00004 2.05952 R12 2.05659 -0.00003 -0.00001 -0.00005 -0.00006 2.05653 R13 2.09699 0.00000 0.00001 -0.00013 -0.00012 2.09687 R14 3.44376 0.00010 0.00003 0.00072 0.00075 3.44451 R15 2.09368 -0.00002 0.00038 0.00002 0.00041 2.09409 R16 2.10144 0.00004 0.00010 -0.00018 -0.00008 2.10136 R17 2.69578 0.00032 0.00068 0.00028 0.00096 2.69674 R18 2.09955 0.00007 0.00023 -0.00007 0.00015 2.09970 R19 3.19084 -0.00016 -0.00073 -0.00090 -0.00163 3.18920 R20 2.76624 -0.00001 0.00053 -0.00015 0.00037 2.76662 A1 2.09272 0.00001 -0.00005 0.00001 -0.00004 2.09268 A2 2.09555 -0.00001 -0.00012 0.00007 -0.00005 2.09550 A3 2.09491 0.00000 0.00017 -0.00008 0.00009 2.09500 A4 2.10832 0.00001 0.00032 0.00001 0.00033 2.10865 A5 2.08677 0.00000 -0.00035 0.00008 -0.00027 2.08651 A6 2.08809 -0.00001 0.00002 -0.00009 -0.00006 2.08803 A7 2.08095 0.00000 -0.00029 -0.00012 -0.00041 2.08053 A8 2.05924 -0.00010 -0.00216 0.00018 -0.00198 2.05726 A9 2.14280 0.00010 0.00248 -0.00006 0.00242 2.14523 A10 2.08605 -0.00003 -0.00001 0.00007 0.00007 2.08612 A11 2.15960 0.00011 -0.00006 0.00037 0.00032 2.15991 A12 2.03722 -0.00009 0.00001 -0.00043 -0.00041 2.03681 A13 2.10870 0.00000 0.00024 -0.00001 0.00022 2.10892 A14 2.08879 -0.00001 -0.00005 -0.00009 -0.00014 2.08865 A15 2.08570 0.00000 -0.00019 0.00010 -0.00008 2.08562 A16 2.08964 0.00000 -0.00021 0.00004 -0.00017 2.08947 A17 2.09645 0.00000 0.00026 -0.00009 0.00017 2.09662 A18 2.09709 0.00000 -0.00005 0.00005 0.00000 2.09709 A19 1.91270 0.00003 0.00076 0.00012 0.00090 1.91360 A20 1.98145 -0.00005 0.00275 -0.00034 0.00241 1.98386 A21 1.93831 0.00000 -0.00203 0.00019 -0.00184 1.93647 A22 1.87561 -0.00003 -0.00056 0.00003 -0.00053 1.87507 A23 1.85262 0.00003 0.00025 0.00025 0.00050 1.85312 A24 1.89771 0.00002 -0.00130 -0.00022 -0.00151 1.89620 A25 1.92760 0.00006 0.00135 -0.00006 0.00129 1.92889 A26 2.00455 -0.00020 -0.00276 0.00034 -0.00242 2.00213 A27 1.95147 0.00002 0.00059 -0.00037 0.00022 1.95168 A28 1.88142 0.00004 0.00100 -0.00022 0.00078 1.88220 A29 1.90832 0.00000 -0.00020 0.00035 0.00015 1.90847 A30 1.78364 0.00008 -0.00002 -0.00001 -0.00004 1.78360 A31 1.69243 0.00007 0.00304 0.00044 0.00346 1.69589 A32 1.88089 -0.00014 -0.00196 -0.00064 -0.00261 1.87828 A33 1.91510 0.00008 0.00040 0.00071 0.00113 1.91623 A34 2.05585 -0.00002 -0.00086 0.00110 0.00026 2.05611 D1 -0.00051 0.00001 0.00059 0.00001 0.00060 0.00009 D2 3.13841 0.00000 0.00020 0.00011 0.00031 3.13873 D3 -3.13961 0.00000 0.00014 0.00012 0.00026 -3.13935 D4 -0.00069 -0.00001 -0.00025 0.00022 -0.00003 -0.00072 D5 -0.00236 0.00000 0.00099 -0.00012 0.00087 -0.00149 D6 -3.14122 0.00000 0.00077 0.00011 0.00088 -3.14034 D7 3.13675 0.00001 0.00143 -0.00022 0.00121 3.13796 D8 -0.00211 0.00001 0.00122 0.00000 0.00122 -0.00090 D9 0.00141 -0.00001 -0.00220 0.00021 -0.00199 -0.00058 D10 -3.11945 -0.00002 -0.00358 0.00017 -0.00340 -3.12285 D11 -3.13751 0.00000 -0.00181 0.00011 -0.00170 -3.13921 D12 0.02482 -0.00001 -0.00319 0.00007 -0.00312 0.02171 D13 0.00053 0.00000 0.00222 -0.00032 0.00190 0.00243 D14 3.11411 -0.00005 0.00053 0.00029 0.00082 3.11493 D15 3.12034 0.00001 0.00361 -0.00028 0.00334 3.12368 D16 -0.04926 -0.00004 0.00191 0.00033 0.00225 -0.04701 D17 1.44602 0.00003 -0.01794 0.00111 -0.01683 1.42918 D18 -2.74001 -0.00002 -0.01628 0.00101 -0.01527 -2.75528 D19 -0.59529 -0.00003 -0.01752 0.00062 -0.01690 -0.61218 D20 -1.67405 0.00002 -0.01933 0.00107 -0.01827 -1.69232 D21 0.42310 -0.00003 -0.01767 0.00098 -0.01670 0.40640 D22 2.56783 -0.00003 -0.01891 0.00058 -0.01833 2.54950 D23 -0.00341 0.00001 -0.00068 0.00022 -0.00046 -0.00387 D24 3.13634 -0.00002 -0.00129 0.00040 -0.00089 3.13545 D25 -3.11892 0.00005 0.00088 -0.00036 0.00054 -3.11839 D26 0.02083 0.00003 0.00027 -0.00018 0.00010 0.02093 D27 -1.91260 0.00005 0.01387 -0.00279 0.01109 -1.90151 D28 0.21933 0.00001 0.01423 -0.00289 0.01135 0.23068 D29 2.24139 -0.00001 0.01277 -0.00294 0.00984 2.25122 D30 1.20171 0.00001 0.01223 -0.00220 0.01004 1.21174 D31 -2.94955 -0.00004 0.01259 -0.00229 0.01030 -2.93925 D32 -0.92750 -0.00005 0.01113 -0.00234 0.00879 -0.91871 D33 0.00433 -0.00001 -0.00094 0.00000 -0.00094 0.00339 D34 -3.13999 -0.00001 -0.00073 -0.00022 -0.00095 -3.14094 D35 -3.13542 0.00002 -0.00033 -0.00018 -0.00051 -3.13593 D36 0.00344 0.00001 -0.00011 -0.00041 -0.00052 0.00292 D37 -0.81500 0.00000 0.01611 -0.00027 0.01583 -0.79917 D38 1.16323 0.00007 0.01724 0.00050 0.01773 1.18096 D39 1.30305 -0.00002 0.01845 -0.00031 0.01812 1.32117 D40 -3.00190 0.00006 0.01957 0.00046 0.02002 -2.98188 D41 -2.98191 0.00001 0.01779 -0.00012 0.01767 -2.96424 D42 -1.00367 0.00009 0.01892 0.00065 0.01957 -0.98410 D43 -0.83565 0.00004 -0.01285 0.00346 -0.00938 -0.84503 D44 1.32106 0.00001 -0.01223 0.00345 -0.00878 1.31228 D45 -2.95214 0.00006 -0.01208 0.00374 -0.00833 -2.96047 D46 1.06813 -0.00001 -0.00112 -0.00186 -0.00297 1.06517 D47 -0.88212 0.00009 -0.00038 -0.00154 -0.00193 -0.88405 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042729 0.001800 NO RMS Displacement 0.009196 0.001200 NO Predicted change in Energy=-2.043150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884570 -1.021881 0.183999 2 6 0 1.621991 -1.390122 0.644424 3 6 0 0.532104 -0.502545 0.549776 4 6 0 0.729790 0.767898 -0.016622 5 6 0 2.007365 1.128777 -0.480249 6 6 0 3.079609 0.244120 -0.380593 7 1 0 -0.811525 -0.802422 2.183634 8 1 0 3.717879 -1.718364 0.261315 9 1 0 1.476167 -2.377270 1.080113 10 6 0 -0.783441 -0.954902 1.084902 11 6 0 -0.367124 1.782466 -0.198270 12 1 0 2.162073 2.111525 -0.925274 13 1 0 4.063853 0.535105 -0.742423 14 1 0 -0.621875 1.892460 -1.275084 15 16 0 -2.207251 -0.066422 0.373695 16 8 0 -1.572139 1.491336 0.508601 17 8 0 -2.303642 -0.441927 -1.038073 18 1 0 -0.085469 2.774034 0.216509 19 1 0 -0.925727 -2.041473 0.920284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.436719 1.408760 0.000000 4 C 2.808315 2.426944 1.404961 0.000000 5 C 2.415791 2.785365 2.428695 1.406194 0.000000 6 C 1.399844 2.417862 2.812984 2.434844 1.393649 7 H 4.208067 2.938802 2.136529 3.111701 4.332660 8 H 1.088793 2.155751 3.422073 3.897104 3.403232 9 H 2.150280 1.088830 2.164973 3.413502 3.874180 10 C 3.777621 2.483856 1.490519 2.543869 3.818379 11 C 4.310917 3.838232 2.566995 1.505179 2.478915 12 H 3.401576 3.875200 3.415543 2.163889 1.089851 13 H 2.161751 3.404780 3.901249 3.420080 2.156461 14 H 4.787219 4.415291 3.224567 2.162259 2.850943 15 S 5.184162 4.060612 2.779438 3.078092 4.463262 16 O 5.126781 4.303918 2.899154 2.469433 3.731236 17 O 5.361656 4.374982 3.250599 3.421805 4.622019 18 H 4.819871 4.520921 3.350886 2.177975 2.751780 19 H 4.012487 2.644092 2.151940 3.392801 4.540376 6 7 8 9 10 6 C 0.000000 7 H 4.776132 0.000000 8 H 2.161198 5.004973 0.000000 9 H 3.402408 2.988552 2.475855 0.000000 10 C 4.302149 1.109617 4.639294 2.670016 0.000000 11 C 3.778852 3.542965 5.399470 4.726033 3.051727 12 H 2.150756 5.196026 4.300765 4.964004 4.703173 13 H 1.088268 5.841241 2.491046 4.301126 5.390315 14 H 4.149473 4.388745 5.850815 5.308421 3.701771 15 S 5.349419 2.401171 6.152130 4.405294 1.822758 16 O 4.897446 2.940339 6.192545 4.958317 2.634055 17 O 5.466474 3.568720 6.290979 4.745442 2.661048 18 H 4.095694 4.145814 5.886349 5.451647 3.891817 19 H 4.791549 1.773230 4.701246 2.430514 1.108143 11 12 13 14 15 11 C 0.000000 12 H 2.652103 0.000000 13 H 4.635252 2.476954 0.000000 14 H 1.111992 2.814378 4.907360 0.000000 15 S 2.670505 5.051907 6.397991 3.011496 0.000000 16 O 1.427054 4.047835 5.851823 2.060445 1.687654 17 O 3.066479 5.145430 6.448797 2.886845 1.464031 18 H 1.111116 2.606536 4.811364 1.813768 3.548923 19 H 4.023147 5.494360 5.856556 4.515285 2.417001 16 17 18 19 16 O 0.000000 17 O 2.581628 0.000000 18 H 1.985150 4.103251 0.000000 19 H 3.614979 2.879646 4.938668 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 -2.957698 -0.860177 0.129090 2 6 0 -1.718580 -1.443455 -0.127963 3 6 0 -0.558928 -0.652246 -0.245437 4 6 0 -0.662351 0.741426 -0.100881 5 6 0 -1.917138 1.319796 0.160610 6 6 0 -3.058816 0.528530 0.273415 7 1 0 0.802478 -1.535005 -1.635424 8 1 0 -3.845752 -1.483587 0.219589 9 1 0 -1.646101 -2.524433 -0.236519 10 6 0 0.727873 -1.342099 -0.545254 11 6 0 0.512714 1.679249 -0.173503 12 1 0 -1.999130 2.400103 0.278889 13 1 0 -4.024516 0.987834 0.475381 14 1 0 0.743259 2.093796 0.832242 15 16 0 2.201382 -0.386323 -0.057698 16 8 0 1.708710 1.098146 -0.691575 17 8 0 2.221797 -0.318708 1.404628 18 1 0 0.331192 2.514669 -0.883223 19 1 0 0.769944 -2.333848 -0.052662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476772 0.7371798 0.6159032 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 343.1306831136 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 -0.000629 -0.000226 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780079623023E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 -0.000069731 -0.000059245 0.000045972 2 6 0.000090025 0.000004155 -0.000023255 3 6 -0.000056153 0.000052335 -0.000030414 4 6 -0.000064070 -0.000145798 0.000112285 5 6 0.000091540 0.000017867 -0.000026409 6 6 -0.000028236 0.000073664 -0.000034720 7 1 0.000005255 0.000016237 -0.000012510 8 1 0.000004797 0.000003200 -0.000005670 9 1 -0.000017607 0.000001904 -0.000005515 10 6 0.000093815 -0.000029720 0.000036370 11 6 -0.000002185 0.000081003 -0.000093352 12 1 -0.000004996 0.000001774 0.000008480 13 1 0.000002593 -0.000006673 0.000007479 14 1 -0.000001475 -0.000031059 0.000021800 15 16 0.000016182 0.000121765 -0.000080053 16 8 -0.000059647 -0.000105428 0.000008046 17 8 0.000012609 -0.000000001 0.000076019 18 1 0.000004136 -0.000010200 0.000017767 19 1 -0.000016854 0.000014221 -0.000022321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145798 RMS 0.000051835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110848 RMS 0.000023357 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.50D-06 DEPred=-2.04D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 1.2399D+00 2.0642D-01 Trust test= 1.72D+00 RLast= 6.88D-02 DXMaxT set to 7.37D-01 ITU= 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00293 0.01390 0.01611 0.01722 Eigenvalues --- 0.01971 0.02081 0.02117 0.02121 0.02131 Eigenvalues --- 0.02471 0.04291 0.05214 0.05971 0.06734 Eigenvalues --- 0.07115 0.10231 0.10957 0.11663 0.12058 Eigenvalues --- 0.13723 0.16001 0.16002 0.16012 0.16026 Eigenvalues --- 0.19548 0.21327 0.22001 0.22547 0.22756 Eigenvalues --- 0.23909 0.24699 0.31250 0.32292 0.32723 Eigenvalues --- 0.32813 0.33214 0.34350 0.34869 0.34929 Eigenvalues --- 0.34999 0.35034 0.37242 0.38483 0.41700 Eigenvalues --- 0.43122 0.45282 0.45868 0.46660 0.58811 Eigenvalues --- 0.91778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.00612441D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10221 -0.00170 -0.19849 0.12885 -0.03086 Iteration 1 RMS(Cart)= 0.00219755 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 -0.00006 -0.00002 -0.00014 -0.00016 2.63308 R2 2.64532 0.00005 0.00001 0.00011 0.00012 2.64545 R3 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R4 2.66217 0.00002 0.00010 0.00003 0.00012 2.66229 R5 2.05759 0.00000 0.00002 -0.00001 0.00000 2.05759 R6 2.65499 -0.00008 -0.00005 -0.00019 -0.00024 2.65475 R7 2.81667 -0.00006 -0.00013 -0.00001 -0.00014 2.81653 R8 2.65732 0.00006 0.00006 0.00011 0.00017 2.65749 R9 2.84438 0.00003 0.00010 0.00002 0.00012 2.84449 R10 2.63362 -0.00004 0.00001 -0.00013 -0.00012 2.63350 R11 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R12 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R13 2.09687 -0.00001 0.00001 -0.00004 -0.00003 2.09684 R14 3.44451 0.00003 0.00012 0.00009 0.00021 3.44472 R15 2.09409 -0.00001 0.00003 0.00001 0.00005 2.09413 R16 2.10136 -0.00002 0.00001 -0.00010 -0.00010 2.10126 R17 2.69674 0.00001 0.00017 -0.00004 0.00012 2.69686 R18 2.09970 0.00000 0.00003 -0.00004 -0.00001 2.09969 R19 3.18920 -0.00011 -0.00012 -0.00015 -0.00027 3.18893 R20 2.76662 -0.00007 0.00003 -0.00003 0.00000 2.76661 A1 2.09268 0.00000 -0.00001 0.00003 0.00002 2.09269 A2 2.09550 0.00001 0.00000 0.00004 0.00004 2.09554 A3 2.09500 -0.00001 0.00001 -0.00007 -0.00006 2.09495 A4 2.10865 0.00000 0.00004 0.00001 0.00005 2.10870 A5 2.08651 0.00001 -0.00004 0.00011 0.00008 2.08658 A6 2.08803 -0.00002 0.00000 -0.00012 -0.00013 2.08790 A7 2.08053 0.00000 -0.00004 -0.00004 -0.00008 2.08045 A8 2.05726 0.00001 -0.00021 -0.00003 -0.00024 2.05702 A9 2.14523 -0.00001 0.00025 0.00006 0.00032 2.14554 A10 2.08612 0.00001 0.00000 0.00010 0.00010 2.08622 A11 2.15991 0.00003 0.00008 -0.00003 0.00005 2.15997 A12 2.03681 -0.00004 -0.00009 -0.00008 -0.00017 2.03664 A13 2.10892 -0.00002 0.00003 -0.00007 -0.00004 2.10887 A14 2.08865 0.00000 -0.00002 -0.00001 -0.00003 2.08862 A15 2.08562 0.00001 -0.00001 0.00008 0.00008 2.08569 A16 2.08947 -0.00001 -0.00002 -0.00001 -0.00004 2.08943 A17 2.09662 -0.00001 0.00002 -0.00006 -0.00004 2.09658 A18 2.09709 0.00001 0.00000 0.00007 0.00008 2.09717 A19 1.91360 0.00000 0.00015 -0.00018 -0.00002 1.91358 A20 1.98386 0.00000 0.00017 0.00028 0.00046 1.98432 A21 1.93647 0.00001 -0.00019 0.00001 -0.00018 1.93628 A22 1.87507 0.00000 -0.00012 0.00004 -0.00008 1.87499 A23 1.85312 0.00001 0.00012 0.00015 0.00027 1.85339 A24 1.89620 -0.00002 -0.00014 -0.00030 -0.00044 1.89575 A25 1.92889 -0.00001 0.00019 -0.00018 0.00000 1.92890 A26 2.00213 -0.00002 -0.00036 -0.00033 -0.00069 2.00143 A27 1.95168 0.00000 0.00002 0.00013 0.00015 1.95184 A28 1.88220 0.00000 0.00012 0.00017 0.00029 1.88250 A29 1.90847 0.00002 0.00008 0.00023 0.00031 1.90878 A30 1.78360 0.00000 -0.00005 0.00002 -0.00003 1.78357 A31 1.69589 0.00002 0.00038 0.00015 0.00053 1.69642 A32 1.87828 -0.00003 -0.00031 -0.00017 -0.00048 1.87780 A33 1.91623 0.00002 0.00018 -0.00019 -0.00002 1.91621 A34 2.05611 -0.00001 -0.00003 -0.00049 -0.00053 2.05558 D1 0.00009 0.00000 0.00017 -0.00002 0.00015 0.00025 D2 3.13873 0.00000 0.00003 0.00006 0.00009 3.13881 D3 -3.13935 0.00000 0.00011 -0.00001 0.00010 -3.13925 D4 -0.00072 0.00000 -0.00002 0.00006 0.00004 -0.00068 D5 -0.00149 0.00000 0.00007 -0.00017 -0.00010 -0.00158 D6 -3.14034 0.00000 0.00007 -0.00022 -0.00015 -3.14049 D7 3.13796 0.00000 0.00012 -0.00017 -0.00005 3.13791 D8 -0.00090 0.00000 0.00013 -0.00023 -0.00010 -0.00100 D9 -0.00058 0.00001 -0.00024 0.00024 0.00000 -0.00058 D10 -3.12285 0.00001 -0.00036 0.00054 0.00018 -3.12267 D11 -3.13921 0.00001 -0.00011 0.00017 0.00006 -3.13914 D12 0.02171 0.00001 -0.00022 0.00047 0.00024 0.02195 D13 0.00243 -0.00001 0.00009 -0.00029 -0.00020 0.00223 D14 3.11493 -0.00002 -0.00028 -0.00064 -0.00092 3.11400 D15 3.12368 -0.00001 0.00020 -0.00060 -0.00040 3.12328 D16 -0.04701 -0.00002 -0.00016 -0.00096 -0.00112 -0.04813 D17 1.42918 0.00000 -0.00146 -0.00163 -0.00309 1.42609 D18 -2.75528 0.00000 -0.00139 -0.00152 -0.00291 -2.75819 D19 -0.61218 -0.00002 -0.00159 -0.00171 -0.00330 -0.61548 D20 -1.69232 0.00001 -0.00158 -0.00132 -0.00290 -1.69522 D21 0.40640 0.00000 -0.00150 -0.00121 -0.00271 0.40369 D22 2.54950 -0.00002 -0.00171 -0.00140 -0.00310 2.54640 D23 -0.00387 0.00001 0.00015 0.00011 0.00025 -0.00362 D24 3.13545 0.00000 -0.00011 0.00039 0.00028 3.13573 D25 -3.11839 0.00001 0.00049 0.00044 0.00092 -3.11746 D26 0.02093 0.00001 0.00022 0.00072 0.00095 0.02188 D27 -1.90151 0.00002 0.00149 0.00305 0.00454 -1.89697 D28 0.23068 0.00001 0.00153 0.00289 0.00442 0.23510 D29 2.25122 0.00000 0.00124 0.00279 0.00403 2.25525 D30 1.21174 0.00001 0.00113 0.00271 0.00384 1.21558 D31 -2.93925 0.00000 0.00117 0.00255 0.00372 -2.93553 D32 -0.91871 -0.00001 0.00089 0.00244 0.00333 -0.91538 D33 0.00339 0.00000 -0.00023 0.00012 -0.00011 0.00329 D34 -3.14094 0.00000 -0.00023 0.00018 -0.00005 -3.14099 D35 -3.13593 0.00000 0.00004 -0.00016 -0.00013 -3.13606 D36 0.00292 0.00000 0.00003 -0.00011 -0.00008 0.00285 D37 -0.79917 -0.00001 0.00155 0.00128 0.00283 -0.79634 D38 1.18096 0.00001 0.00182 0.00108 0.00289 1.18386 D39 1.32117 -0.00002 0.00178 0.00126 0.00303 1.32421 D40 -2.98188 0.00000 0.00204 0.00106 0.00310 -2.97878 D41 -2.96424 -0.00001 0.00178 0.00130 0.00308 -2.96115 D42 -0.98410 0.00001 0.00204 0.00110 0.00315 -0.98096 D43 -0.84503 0.00001 -0.00114 -0.00245 -0.00359 -0.84863 D44 1.31228 -0.00001 -0.00106 -0.00279 -0.00384 1.30844 D45 -2.96047 0.00002 -0.00094 -0.00245 -0.00339 -2.96386 D46 1.06517 -0.00001 -0.00022 0.00044 0.00022 1.06539 D47 -0.88405 0.00001 -0.00010 0.00062 0.00052 -0.88353 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009251 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy=-1.762785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884873 -1.021618 0.184602 2 6 0 1.622201 -1.390053 0.644370 3 6 0 0.532163 -0.502596 0.549378 4 6 0 0.729989 0.767829 -0.016699 5 6 0 2.007838 1.129121 -0.479522 6 6 0 3.080095 0.244610 -0.379579 7 1 0 -0.810452 -0.806016 2.183293 8 1 0 3.718235 -1.718022 0.262093 9 1 0 1.476200 -2.377288 1.079807 10 6 0 -0.783280 -0.955444 1.084136 11 6 0 -0.367142 1.781992 -0.199807 12 1 0 2.162593 2.112072 -0.924077 13 1 0 4.064518 0.535759 -0.740770 14 1 0 -0.623735 1.888457 -1.276487 15 16 0 -2.207548 -0.064520 0.376627 16 8 0 -1.570666 1.492460 0.510383 17 8 0 -2.307282 -0.439720 -1.034988 18 1 0 -0.084983 2.774807 0.211614 19 1 0 -0.926408 -2.041436 0.916294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436738 1.408825 0.000000 4 C 2.808232 2.426831 1.404834 0.000000 5 C 2.415767 2.785334 2.428735 1.406284 0.000000 6 C 1.399909 2.417860 2.813048 2.434838 1.393586 7 H 4.206742 2.937207 2.136435 3.112862 4.333370 8 H 1.088795 2.155703 3.422112 3.897024 3.403185 9 H 2.150253 1.088832 2.164955 3.413344 3.874151 10 C 3.777418 2.483671 1.490445 2.543913 3.818479 11 C 4.310870 3.838228 2.566977 1.505242 2.478914 12 H 3.401599 3.875168 3.415532 2.163949 1.089849 13 H 2.161783 3.404744 3.901308 3.420120 2.156446 14 H 4.786820 4.413904 3.222890 2.162277 2.852529 15 S 5.185139 4.061491 2.779887 3.078415 4.463995 16 O 5.126261 4.303631 2.898907 2.468992 3.730633 17 O 5.365117 4.377695 3.252171 3.423464 4.624940 18 H 4.820127 4.521926 3.352063 2.178134 2.750610 19 H 4.012638 2.644552 2.151763 3.392064 4.539883 6 7 8 9 10 6 C 0.000000 7 H 4.775823 0.000000 8 H 2.161224 5.003176 0.000000 9 H 3.402445 2.985859 2.475885 0.000000 10 C 4.302123 1.109601 4.639064 2.669627 0.000000 11 C 3.778797 3.545910 5.399422 4.725985 3.052087 12 H 2.150745 5.197113 4.300773 4.963974 4.703269 13 H 1.088263 5.840877 2.491020 4.301132 5.390280 14 H 4.150305 4.389206 5.850352 5.306452 3.699428 15 S 5.350381 2.401195 6.153218 4.406059 1.822870 16 O 4.896810 2.942711 6.192037 4.958083 2.634654 17 O 5.470073 3.568194 6.294706 4.747764 2.660684 18 H 4.095013 4.151641 5.886640 5.452993 3.894058 19 H 4.791384 1.773413 4.701626 2.431473 1.108167 11 12 13 14 15 11 C 0.000000 12 H 2.651995 0.000000 13 H 4.635230 2.477031 0.000000 14 H 1.111941 2.817413 4.908819 0.000000 15 S 2.670014 5.052476 6.399042 3.009214 0.000000 16 O 1.427119 4.047075 5.851151 2.060679 1.687511 17 O 3.065562 5.148177 6.452749 2.883238 1.464029 18 H 1.111109 2.603960 4.810274 1.813922 3.548844 19 H 4.022072 5.493680 5.856377 4.510428 2.416766 16 17 18 19 16 O 0.000000 17 O 2.581490 0.000000 18 H 1.985178 4.101928 0.000000 19 H 3.615004 2.877465 4.939713 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 -2.958251 -0.860127 0.128823 2 6 0 -1.719053 -1.443549 -0.127061 3 6 0 -0.559180 -0.652477 -0.244046 4 6 0 -0.662669 0.741133 -0.100170 5 6 0 -1.917695 1.319829 0.159935 6 6 0 -3.059454 0.528727 0.272309 7 1 0 0.801218 -1.538986 -1.632489 8 1 0 -3.846417 -1.483421 0.219043 9 1 0 -1.646464 -2.524578 -0.235056 10 6 0 0.727495 -1.342846 -0.542853 11 6 0 0.512623 1.678896 -0.171182 12 1 0 -1.999653 2.400224 0.277414 13 1 0 -4.025320 0.988129 0.473233 14 1 0 0.744457 2.090148 0.835564 15 16 0 2.201726 -0.385905 -0.059367 16 8 0 1.707471 1.098189 -0.692513 17 8 0 2.225112 -0.317934 1.402896 18 1 0 0.330859 2.516403 -0.878366 19 1 0 0.770149 -2.333003 -0.047066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488745 0.7369311 0.6156309 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 343.1240181053 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000102 -0.000128 -0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081893432E-01 A.U. after 13 cycles NFock= 12 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 -0.000035151 -0.000040246 0.000031680 2 6 0.000067045 -0.000011965 -0.000010496 3 6 -0.000016484 0.000033395 -0.000013462 4 6 -0.000032584 -0.000041580 0.000009840 5 6 0.000057258 0.000005811 -0.000009568 6 6 -0.000020211 0.000054275 -0.000020394 7 1 0.000006000 0.000005039 -0.000008616 8 1 0.000005590 0.000003160 -0.000006066 9 1 -0.000011248 -0.000001450 -0.000003556 10 6 0.000011312 -0.000013807 0.000027287 11 6 0.000006521 0.000035025 0.000000532 12 1 -0.000006097 -0.000002023 0.000005377 13 1 0.000003433 -0.000006433 0.000005989 14 1 0.000000318 -0.000014062 0.000008571 15 16 0.000002471 0.000054374 -0.000023570 16 8 -0.000031153 -0.000058952 -0.000022477 17 8 0.000003922 0.000009007 0.000033164 18 1 -0.000000324 -0.000014684 0.000000374 19 1 -0.000010619 0.000005114 -0.000004610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067045 RMS 0.000024205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060833 RMS 0.000011698 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.27D-07 DEPred=-1.76D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.59D-02 DXMaxT set to 7.37D-01 ITU= 0 1 1 1 1 0 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00277 0.01120 0.01612 0.01783 Eigenvalues --- 0.01983 0.02078 0.02118 0.02122 0.02134 Eigenvalues --- 0.02496 0.04345 0.05189 0.06000 0.06559 Eigenvalues --- 0.07001 0.10128 0.10945 0.11466 0.12021 Eigenvalues --- 0.12720 0.15897 0.16001 0.16003 0.16035 Eigenvalues --- 0.19650 0.21373 0.22000 0.22212 0.22679 Eigenvalues --- 0.23307 0.24603 0.29412 0.32261 0.32710 Eigenvalues --- 0.32837 0.33213 0.34197 0.34878 0.34930 Eigenvalues --- 0.34998 0.35042 0.37392 0.38279 0.41691 Eigenvalues --- 0.43016 0.44031 0.45873 0.46217 0.59380 Eigenvalues --- 0.90865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.87755186D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34651 -0.29837 -0.15680 0.12667 -0.01800 Iteration 1 RMS(Cart)= 0.00035704 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 -0.00009 -0.00003 -0.00012 2.63296 R2 2.64545 0.00004 0.00002 0.00010 0.00012 2.64557 R3 2.05752 0.00000 -0.00001 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00001 0.00011 0.00012 2.66241 R5 2.05759 0.00000 -0.00001 0.00001 0.00001 2.05760 R6 2.65475 -0.00002 -0.00011 -0.00001 -0.00012 2.65463 R7 2.81653 0.00001 -0.00007 0.00001 -0.00006 2.81647 R8 2.65749 0.00003 0.00004 0.00011 0.00014 2.65763 R9 2.84449 0.00000 0.00002 0.00003 0.00006 2.84455 R10 2.63350 -0.00003 -0.00008 -0.00002 -0.00010 2.63339 R11 2.05952 0.00000 -0.00001 -0.00001 -0.00002 2.05950 R12 2.05652 0.00000 -0.00001 0.00001 0.00000 2.05652 R13 2.09684 -0.00001 -0.00001 -0.00004 -0.00005 2.09679 R14 3.44472 0.00002 0.00010 0.00010 0.00020 3.44492 R15 2.09413 0.00000 0.00000 -0.00002 -0.00002 2.09411 R16 2.10126 -0.00001 -0.00005 -0.00001 -0.00005 2.10121 R17 2.69686 0.00000 0.00006 0.00003 0.00008 2.69695 R18 2.09969 -0.00001 0.00000 -0.00004 -0.00004 2.09965 R19 3.18893 -0.00006 -0.00012 -0.00026 -0.00038 3.18856 R20 2.76661 -0.00003 -0.00003 -0.00003 -0.00006 2.76655 A1 2.09269 0.00000 0.00001 0.00000 0.00001 2.09270 A2 2.09554 0.00001 0.00001 0.00006 0.00007 2.09562 A3 2.09495 -0.00001 -0.00003 -0.00006 -0.00008 2.09486 A4 2.10870 0.00000 0.00001 -0.00001 0.00000 2.10870 A5 2.08658 0.00001 0.00004 0.00007 0.00011 2.08669 A6 2.08790 -0.00001 -0.00005 -0.00006 -0.00011 2.08779 A7 2.08045 0.00000 -0.00002 0.00000 -0.00002 2.08043 A8 2.05702 0.00001 -0.00002 0.00002 0.00000 2.05702 A9 2.14554 -0.00001 0.00004 -0.00003 0.00001 2.14556 A10 2.08622 0.00001 0.00003 0.00000 0.00003 2.08625 A11 2.15997 0.00000 0.00006 0.00005 0.00011 2.16008 A12 2.03664 -0.00001 -0.00010 -0.00004 -0.00015 2.03649 A13 2.10887 -0.00001 -0.00002 -0.00001 -0.00003 2.10884 A14 2.08862 0.00000 -0.00001 -0.00004 -0.00005 2.08857 A15 2.08569 0.00001 0.00003 0.00005 0.00008 2.08577 A16 2.08943 0.00000 -0.00001 0.00001 0.00000 2.08944 A17 2.09658 -0.00001 -0.00002 -0.00007 -0.00009 2.09650 A18 2.09717 0.00001 0.00003 0.00006 0.00008 2.09725 A19 1.91358 -0.00001 0.00001 -0.00002 -0.00002 1.91356 A20 1.98432 0.00000 0.00001 -0.00002 0.00000 1.98432 A21 1.93628 0.00001 0.00001 0.00005 0.00006 1.93635 A22 1.87499 0.00000 -0.00002 0.00005 0.00002 1.87501 A23 1.85339 0.00000 0.00011 0.00004 0.00015 1.85354 A24 1.89575 -0.00001 -0.00012 -0.00009 -0.00021 1.89554 A25 1.92890 -0.00001 -0.00003 -0.00002 -0.00005 1.92885 A26 2.00143 0.00000 -0.00014 0.00017 0.00004 2.00147 A27 1.95184 0.00000 0.00000 -0.00005 -0.00004 1.95179 A28 1.88250 0.00000 0.00002 -0.00014 -0.00012 1.88237 A29 1.90878 0.00001 0.00015 0.00007 0.00021 1.90899 A30 1.78357 0.00000 0.00002 -0.00004 -0.00002 1.78354 A31 1.69642 0.00000 0.00011 0.00014 0.00026 1.69668 A32 1.87780 -0.00001 -0.00014 -0.00005 -0.00020 1.87761 A33 1.91621 0.00000 0.00006 0.00010 0.00016 1.91638 A34 2.05558 0.00001 -0.00004 0.00035 0.00032 2.05590 D1 0.00025 0.00000 0.00002 0.00003 0.00004 0.00029 D2 3.13881 0.00000 0.00003 -0.00004 -0.00001 3.13880 D3 -3.13925 0.00000 0.00000 0.00005 0.00004 -3.13921 D4 -0.00068 0.00000 0.00001 -0.00002 -0.00001 -0.00070 D5 -0.00158 0.00000 -0.00008 -0.00006 -0.00014 -0.00172 D6 -3.14049 0.00000 -0.00008 -0.00007 -0.00015 -3.14064 D7 3.13791 0.00000 -0.00006 -0.00008 -0.00014 3.13777 D8 -0.00100 0.00000 -0.00006 -0.00009 -0.00015 -0.00114 D9 -0.00058 0.00001 0.00009 0.00011 0.00020 -0.00038 D10 -3.12267 0.00001 0.00013 0.00021 0.00034 -3.12233 D11 -3.13914 0.00000 0.00008 0.00017 0.00026 -3.13889 D12 0.02195 0.00001 0.00012 0.00028 0.00040 0.02235 D13 0.00223 -0.00001 -0.00014 -0.00021 -0.00035 0.00188 D14 3.11400 -0.00001 -0.00040 0.00005 -0.00035 3.11365 D15 3.12328 -0.00001 -0.00018 -0.00032 -0.00050 3.12278 D16 -0.04813 -0.00001 -0.00044 -0.00006 -0.00050 -0.04863 D17 1.42609 0.00000 -0.00020 0.00022 0.00002 1.42611 D18 -2.75819 0.00000 -0.00022 0.00025 0.00003 -2.75816 D19 -0.61548 -0.00001 -0.00035 0.00015 -0.00020 -0.61568 D20 -1.69522 0.00000 -0.00016 0.00033 0.00017 -1.69506 D21 0.40369 0.00000 -0.00018 0.00036 0.00018 0.40387 D22 2.54640 0.00000 -0.00031 0.00026 -0.00005 2.54634 D23 -0.00362 0.00000 0.00008 0.00018 0.00025 -0.00336 D24 3.13573 0.00000 0.00015 0.00006 0.00021 3.13594 D25 -3.11746 0.00000 0.00032 -0.00007 0.00025 -3.11721 D26 0.02188 0.00000 0.00039 -0.00018 0.00021 0.02209 D27 -1.89697 0.00000 0.00083 -0.00066 0.00017 -1.89680 D28 0.23510 0.00000 0.00073 -0.00073 0.00000 0.23510 D29 2.25525 0.00000 0.00066 -0.00070 -0.00004 2.25522 D30 1.21558 0.00001 0.00058 -0.00040 0.00017 1.21575 D31 -2.93553 0.00000 0.00047 -0.00047 0.00000 -2.93553 D32 -0.91538 0.00000 0.00041 -0.00044 -0.00004 -0.91541 D33 0.00329 0.00000 0.00004 -0.00004 -0.00001 0.00328 D34 -3.14099 0.00000 0.00003 -0.00003 0.00000 -3.14099 D35 -3.13606 0.00000 -0.00004 0.00007 0.00003 -3.13603 D36 0.00285 0.00000 -0.00004 0.00009 0.00004 0.00289 D37 -0.79634 0.00000 0.00037 -0.00003 0.00034 -0.79600 D38 1.18386 0.00000 0.00044 0.00013 0.00057 1.18443 D39 1.32421 0.00000 0.00037 -0.00003 0.00033 1.32454 D40 -2.97878 0.00000 0.00044 0.00012 0.00056 -2.97822 D41 -2.96115 0.00000 0.00043 -0.00001 0.00042 -2.96073 D42 -0.98096 0.00000 0.00050 0.00015 0.00065 -0.98031 D43 -0.84863 0.00001 -0.00042 0.00105 0.00063 -0.84800 D44 1.30844 -0.00001 -0.00054 0.00104 0.00050 1.30894 D45 -2.96386 0.00000 -0.00036 0.00104 0.00068 -2.96319 D46 1.06539 -0.00001 -0.00007 -0.00068 -0.00074 1.06464 D47 -0.88353 0.00000 0.00002 -0.00071 -0.00069 -0.88422 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-5.491216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6875 -DE/DX = -0.0001 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9025 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0659 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0316 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8194 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5524 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.628 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2009 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8585 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9306 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7569 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6908 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8296 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6689 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5014 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1254 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1588 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.64 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.693 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9409 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.429 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1912 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6186 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5176 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6737 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.832 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8591 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.365 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.191 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.1979 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.59 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.791 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7762 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0141 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8408 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8657 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.039 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0907 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9369 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7891 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.057 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0332 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9158 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8597 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2577 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1278 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4193 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9508 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7577 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7089 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0326 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2644 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.129 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1295 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.8977 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2073 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6639 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6175 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2537 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6886 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4704 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2165 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6477 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.1934 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4473 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1883 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9655 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.683 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1631 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6268 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.83 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.8715 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -170.6717 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -169.6616 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -56.2048 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.6226 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 74.968 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.8169 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0421 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884873 -1.021618 0.184602 2 6 0 1.622201 -1.390053 0.644370 3 6 0 0.532163 -0.502596 0.549378 4 6 0 0.729989 0.767829 -0.016699 5 6 0 2.007838 1.129121 -0.479522 6 6 0 3.080095 0.244610 -0.379579 7 1 0 -0.810452 -0.806016 2.183293 8 1 0 3.718235 -1.718022 0.262093 9 1 0 1.476200 -2.377288 1.079807 10 6 0 -0.783280 -0.955444 1.084136 11 6 0 -0.367142 1.781992 -0.199807 12 1 0 2.162593 2.112072 -0.924077 13 1 0 4.064518 0.535759 -0.740770 14 1 0 -0.623735 1.888457 -1.276487 15 16 0 -2.207548 -0.064520 0.376627 16 8 0 -1.570666 1.492460 0.510383 17 8 0 -2.307282 -0.439720 -1.034988 18 1 0 -0.084983 2.774807 0.211614 19 1 0 -0.926408 -2.041436 0.916294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436738 1.408825 0.000000 4 C 2.808232 2.426831 1.404834 0.000000 5 C 2.415767 2.785334 2.428735 1.406284 0.000000 6 C 1.399909 2.417860 2.813048 2.434838 1.393586 7 H 4.206742 2.937207 2.136435 3.112862 4.333370 8 H 1.088795 2.155703 3.422112 3.897024 3.403185 9 H 2.150253 1.088832 2.164955 3.413344 3.874151 10 C 3.777418 2.483671 1.490445 2.543913 3.818479 11 C 4.310870 3.838228 2.566977 1.505242 2.478914 12 H 3.401599 3.875168 3.415532 2.163949 1.089849 13 H 2.161783 3.404744 3.901308 3.420120 2.156446 14 H 4.786820 4.413904 3.222890 2.162277 2.852529 15 S 5.185139 4.061491 2.779887 3.078415 4.463995 16 O 5.126261 4.303631 2.898907 2.468992 3.730633 17 O 5.365117 4.377695 3.252171 3.423464 4.624940 18 H 4.820127 4.521926 3.352063 2.178134 2.750610 19 H 4.012638 2.644552 2.151763 3.392064 4.539883 6 7 8 9 10 6 C 0.000000 7 H 4.775823 0.000000 8 H 2.161224 5.003176 0.000000 9 H 3.402445 2.985859 2.475885 0.000000 10 C 4.302123 1.109601 4.639064 2.669627 0.000000 11 C 3.778797 3.545910 5.399422 4.725985 3.052087 12 H 2.150745 5.197113 4.300773 4.963974 4.703269 13 H 1.088263 5.840877 2.491020 4.301132 5.390280 14 H 4.150305 4.389206 5.850352 5.306452 3.699428 15 S 5.350381 2.401195 6.153218 4.406059 1.822870 16 O 4.896810 2.942711 6.192037 4.958083 2.634654 17 O 5.470073 3.568194 6.294706 4.747764 2.660684 18 H 4.095013 4.151641 5.886640 5.452993 3.894058 19 H 4.791384 1.773413 4.701626 2.431473 1.108167 11 12 13 14 15 11 C 0.000000 12 H 2.651995 0.000000 13 H 4.635230 2.477031 0.000000 14 H 1.111941 2.817413 4.908819 0.000000 15 S 2.670014 5.052476 6.399042 3.009214 0.000000 16 O 1.427119 4.047075 5.851151 2.060679 1.687511 17 O 3.065562 5.148177 6.452749 2.883238 1.464029 18 H 1.111109 2.603960 4.810274 1.813922 3.548844 19 H 4.022072 5.493680 5.856377 4.510428 2.416766 16 17 18 19 16 O 0.000000 17 O 2.581490 0.000000 18 H 1.985178 4.101928 0.000000 19 H 3.615004 2.877465 4.939713 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 -2.958251 -0.860127 0.128823 2 6 0 -1.719053 -1.443549 -0.127061 3 6 0 -0.559180 -0.652477 -0.244046 4 6 0 -0.662669 0.741133 -0.100170 5 6 0 -1.917695 1.319829 0.159935 6 6 0 -3.059454 0.528727 0.272309 7 1 0 0.801218 -1.538986 -1.632489 8 1 0 -3.846417 -1.483421 0.219043 9 1 0 -1.646464 -2.524578 -0.235056 10 6 0 0.727495 -1.342846 -0.542853 11 6 0 0.512623 1.678896 -0.171182 12 1 0 -1.999653 2.400224 0.277414 13 1 0 -4.025320 0.988129 0.473233 14 1 0 0.744457 2.090148 0.835564 15 16 0 2.201726 -0.385905 -0.059367 16 8 0 1.707471 1.098189 -0.692513 17 8 0 2.225112 -0.317934 1.402896 18 1 0 0.330859 2.516403 -0.878366 19 1 0 0.770149 -2.333003 -0.047066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488745 0.7369311 0.6156309 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32917 -0.16873 -0.08306 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14653 0.22392 0.23063 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02136 0.12818 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14112 10 1PX 0.05298 -0.10720 0.06752 0.08010 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14394 -0.13096 12 1PZ 0.00123 0.01812 -0.01157 -0.03325 0.00312 13 4 C 1S 0.13481 0.37695 0.08396 -0.08716 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03688 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00776 -0.01766 -0.03346 -0.00509 17 5 C 1S 0.04281 0.35052 -0.06842 -0.31484 -0.17529 18 1PX 0.02223 0.02264 0.05806 0.03070 -0.18252 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02334 0.33004 -0.15136 -0.27939 0.21817 22 1PX 0.01520 0.11703 -0.02937 -0.05481 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.07418 0.03833 0.00242 0.19831 -0.03803 26 8 H 1S 0.00508 0.09405 -0.05571 -0.03072 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11595 0.09273 28 10 C 1S 0.22078 0.08678 -0.01499 0.45342 -0.10454 29 1PX 0.04334 -0.08734 -0.00320 -0.09112 0.03329 30 1PY 0.07362 0.02217 0.02648 0.01804 -0.02466 31 1PZ 0.04480 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15985 0.14884 0.36716 -0.17338 -0.25600 33 1PX 0.05353 -0.05723 0.13868 0.00997 0.20528 34 1PY -0.07906 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00715 -0.00311 -0.06330 -0.00163 -0.04573 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 39 15 S 1S 0.57487 -0.13889 -0.09921 0.05088 0.06379 40 1PX -0.13585 -0.02081 -0.06348 -0.10847 0.00648 41 1PY 0.07382 -0.00686 0.12789 -0.07548 0.11851 42 1PZ 0.20559 -0.10460 -0.20840 -0.14423 -0.06388 43 1D 0 0.05186 -0.02763 -0.05176 -0.03489 -0.00939 44 1D+1 0.01470 -0.00182 0.00189 0.00672 0.00254 45 1D-1 -0.00289 0.00009 -0.01011 -0.00021 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31763 0.03098 0.63194 -0.07071 0.41990 49 1PX -0.04865 -0.05266 -0.17324 0.04221 0.06522 50 1PY -0.10231 0.02504 0.02524 -0.06978 -0.07049 51 1PZ 0.11097 -0.00211 0.09469 -0.03231 0.02653 52 17 O 1S 0.47691 -0.21007 -0.35816 -0.24805 -0.06449 53 1PX -0.03151 -0.00183 -0.00815 -0.01973 0.00556 54 1PY -0.00284 0.00502 0.03232 -0.01371 0.02037 55 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 57 19 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 1 1 C 1S 0.15405 0.27756 0.24143 -0.07823 0.20996 2 1PX 0.10785 -0.12862 -0.00812 0.17036 -0.08508 3 1PY -0.17456 0.04803 -0.11571 -0.22939 -0.11942 4 1PZ -0.03359 0.02524 -0.00836 -0.04838 -0.00198 5 2 C 1S 0.35181 -0.09059 -0.01113 0.33025 -0.15382 6 1PX -0.04388 -0.14615 -0.23183 -0.05531 -0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01800 0.04306 -0.00653 0.02357 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24703 -0.13560 10 1PX -0.15681 0.17943 -0.01739 -0.10863 0.12456 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02591 -0.03972 0.03570 -0.00276 -0.04635 13 4 C 1S 0.03942 -0.16115 0.23354 -0.15099 0.17309 14 1PX 0.12418 0.18619 0.04455 -0.16048 -0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02032 -0.01275 0.01566 0.05689 -0.00947 17 5 C 1S -0.30928 -0.14329 -0.11098 0.32576 0.10954 18 1PX 0.13419 -0.09428 0.22513 0.03827 0.24276 19 1PY 0.01745 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30407 0.20383 -0.20001 -0.18956 -0.19935 22 1PX -0.04539 -0.12799 -0.01356 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14812 24 1PZ -0.00552 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.13197 0.16029 -0.07215 0.05889 0.19158 26 8 H 1S 0.07434 0.17063 0.14995 -0.04161 0.18233 27 9 H 1S 0.15437 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31417 -0.13782 0.06766 0.23355 29 1PX -0.10374 0.08410 0.19905 0.10284 0.03271 30 1PY -0.01929 -0.06454 0.11169 -0.13229 -0.14147 31 1PZ 0.02039 -0.02002 0.01180 -0.01810 -0.11062 32 11 C 1S 0.26709 0.36173 0.00264 0.05393 -0.19460 33 1PX 0.02460 -0.00780 -0.20654 -0.02025 -0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09364 0.02363 -0.12232 36 12 H 1S -0.13635 -0.03103 -0.07234 0.25042 0.03918 37 13 H 1S -0.14874 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.11726 0.17865 0.01137 0.06189 -0.18263 39 15 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27001 40 1PX 0.10943 -0.07918 -0.05869 0.00424 -0.01588 41 1PY 0.01023 -0.18419 0.05593 -0.02318 -0.07840 42 1PZ 0.17817 -0.00171 -0.13376 -0.03988 -0.01460 43 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 44 1D+1 -0.01157 0.00261 0.00681 0.00200 0.00783 45 1D-1 0.01088 0.02524 -0.01424 -0.00083 -0.00016 46 1D+2 0.00788 0.02103 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22708 49 1PX -0.13402 -0.17673 0.12974 0.05776 0.00488 50 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 51 1PZ 0.02176 0.01940 0.03768 0.00464 -0.16499 52 17 O 1S 0.29073 -0.06050 -0.34088 -0.09743 0.30248 53 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00854 54 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03443 55 1PZ -0.00462 0.00243 -0.09488 -0.03717 0.17970 56 18 H 1S 0.12787 0.19485 -0.03883 0.07556 -0.08692 57 19 H 1S -0.10375 0.16850 -0.11298 0.09994 0.15518 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03273 0.00301 0.07373 -0.14175 -0.09295 2 1PX 0.24331 0.02479 0.11989 0.30297 -0.07630 3 1PY 0.12545 0.26014 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6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82953 34 1PY 0.99120 35 1PZ 1.10129 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 S 1S 1.83092 40 1PX 1.04363 41 1PY 0.76799 42 1PZ 0.78722 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10135 46 1D+2 0.02244 47 1D-2 0.03929 48 16 O 1S 1.86818 49 1PX 1.47902 50 1PY 1.52060 51 1PZ 1.70443 52 17 O 1S 1.88527 53 1PX 1.77377 54 1PY 1.70569 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158010 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 0.805150 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019474 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852890 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784118 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572239 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844767 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 0.807101 Mulliken charges: 1 1 C -0.119035 2 C -0.201283 3 C 0.103067 4 C -0.092757 5 C -0.142169 6 C -0.158010 7 H 0.194850 8 H 0.145595 9 H 0.152065 10 C -0.606975 11 C -0.019474 12 H 0.147644 13 H 0.149182 14 H 0.147110 15 S 1.215882 16 O -0.572239 17 O -0.691584 18 H 0.155233 19 H 0.192899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049218 3 C 0.103067 4 C -0.092757 5 C 0.005475 6 C -0.008829 10 C -0.219226 11 C 0.282870 15 S 1.215882 16 O -0.572239 17 O -0.691584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4419 Y= -0.9272 Z= -2.6644 Tot= 3.1682 N-N= 3.431240181053D+02 E-N=-6.145791046145D+02 KE=-3.440770855753D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164586 -0.938732 2 O -1.103575 -1.088999 3 O -1.065809 -0.917320 4 O -1.003196 -0.996264 5 O -0.980777 -0.942755 6 O -0.920395 -0.884439 7 O -0.861069 -0.837723 8 O -0.810155 -0.726945 9 O -0.785168 -0.775382 10 O -0.706046 -0.673638 11 O -0.649433 -0.581852 12 O -0.616399 -0.549606 13 O -0.590188 -0.545394 14 O -0.587719 -0.554719 15 O -0.572349 -0.572012 16 O -0.545468 -0.494891 17 O -0.535343 -0.463337 18 O -0.526526 -0.505354 19 O -0.515156 -0.451714 20 O -0.487797 -0.437052 21 O -0.474579 -0.430447 22 O -0.468025 -0.415072 23 O -0.450905 -0.407476 24 O -0.445707 -0.378483 25 O -0.409662 -0.292059 26 O -0.396658 -0.290022 27 O -0.359013 -0.392932 28 O -0.348011 -0.387050 29 O -0.328905 -0.272188 30 V 0.004054 -0.286045 31 V 0.005500 -0.279948 32 V 0.010260 -0.112224 33 V 0.026745 -0.144376 34 V 0.049450 -0.127090 35 V 0.090081 -0.244027 36 V 0.111623 -0.130461 37 V 0.123307 -0.211519 38 V 0.137214 -0.203393 39 V 0.161654 -0.226205 40 V 0.170560 -0.208462 41 V 0.174441 -0.172417 42 V 0.178262 -0.223507 43 V 0.180070 -0.225855 44 V 0.185534 -0.201711 45 V 0.192956 -0.249393 46 V 0.200424 -0.249354 47 V 0.202210 -0.236716 48 V 0.206750 -0.196378 49 V 0.209259 -0.238119 50 V 0.210840 -0.180766 51 V 0.216918 -0.144841 52 V 0.220326 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190803 55 V 0.228712 -0.123000 56 V 0.233952 -0.106312 57 V 0.266729 -0.032245 Total kinetic energy from orbitals=-3.440770855753D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8O2S1|SSS14|02-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.8848729,-1.0216183707,0.1846024 773|C,1.6222013382,-1.3900529934,0.644369659|C,0.5321627861,-0.5025960 675,0.5493781752|C,0.729989403,0.7678292714,-0.0166985535|C,2.00783839 07,1.1291205735,-0.4795218798|C,3.0800950358,0.2446096558,-0.379579199 9|H,-0.8104520131,-0.8060160534,2.1832930647|H,3.7182347125,-1.7180223 973,0.2620929052|H,1.4762000671,-2.3772880792,1.0798065486|C,-0.783280 1719,-0.9554440954,1.0841358986|C,-0.3671423054,1.7819918562,-0.199807 4307|H,2.1625927576,2.1120720482,-0.9240770589|H,4.0645184613,0.535759 4939,-0.7407702153|H,-0.623734886,1.888457151,-1.2764869589|S,-2.20754 83748,-0.0645199739,0.376627245|O,-1.5706664741,1.4924597042,0.5103829 288|O,-2.307282074,-0.4397200043,-1.0349881777|H,-0.0849831869,2.77480 72255,0.2116137572|H,-0.926408366,-2.0414359444,0.9162938152||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.265e-009|RMSF=2.421e-0 05|Dipole=0.5963587,-0.0790767,1.0917022|PG=C01 [X(C8H8O2S1)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 02 11:45:00 2018. 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8848729,-1.0216183707,0.1846024773 C,0,1.6222013382,-1.3900529934,0.644369659 C,0,0.5321627861,-0.5025960675,0.5493781752 C,0,0.729989403,0.7678292714,-0.0166985535 C,0,2.0078383907,1.1291205735,-0.4795218798 C,0,3.0800950358,0.2446096558,-0.3795791999 H,0,-0.8104520131,-0.8060160534,2.1832930647 H,0,3.7182347125,-1.7180223973,0.2620929052 H,0,1.4762000671,-2.3772880792,1.0798065486 C,0,-0.7832801719,-0.9554440954,1.0841358986 C,0,-0.3671423054,1.7819918562,-0.1998074307 H,0,2.1625927576,2.1120720482,-0.9240770589 H,0,4.0645184613,0.5357594939,-0.7407702153 H,0,-0.623734886,1.888457151,-1.2764869589 S,0,-2.2075483748,-0.0645199739,0.376627245 O,0,-1.5706664741,1.4924597042,0.5103829288 O,0,-2.307282074,-0.4397200043,-1.0349881777 H,0,-0.0849831869,2.7748072255,0.2116137572 H,0,-0.926408366,-2.0414359444,0.9162938152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6875 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9025 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0659 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8194 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5524 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.628 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2009 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8585 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9306 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7569 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6908 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8296 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6689 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5014 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1254 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1588 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.64 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.693 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9409 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.429 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1912 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.6186 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5176 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6737 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.832 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.8591 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.365 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.191 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.1979 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.59 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.791 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7762 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8408 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8657 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.039 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0907 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9369 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7891 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.057 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0332 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9158 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8597 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2577 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1278 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4193 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9508 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7577 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7089 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0326 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2644 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.129 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1295 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.8977 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2073 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6639 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6175 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2537 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6886 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4704 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2165 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6477 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.1934 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4473 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1883 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9655 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.683 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1631 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6268 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 67.83 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 75.8715 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -170.6717 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -169.6616 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -56.2048 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.6226 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 74.968 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -169.8169 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 61.0421 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -50.6225 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 2.884873 -1.021618 0.184602 2 6 0 1.622201 -1.390053 0.644370 3 6 0 0.532163 -0.502596 0.549378 4 6 0 0.729989 0.767829 -0.016699 5 6 0 2.007838 1.129121 -0.479522 6 6 0 3.080095 0.244610 -0.379579 7 1 0 -0.810452 -0.806016 2.183293 8 1 0 3.718235 -1.718022 0.262093 9 1 0 1.476200 -2.377288 1.079807 10 6 0 -0.783280 -0.955444 1.084136 11 6 0 -0.367142 1.781992 -0.199807 12 1 0 2.162593 2.112072 -0.924077 13 1 0 4.064518 0.535759 -0.740770 14 1 0 -0.623735 1.888457 -1.276487 15 16 0 -2.207548 -0.064520 0.376627 16 8 0 -1.570666 1.492460 0.510383 17 8 0 -2.307282 -0.439720 -1.034988 18 1 0 -0.084983 2.774807 0.211614 19 1 0 -0.926408 -2.041436 0.916294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436738 1.408825 0.000000 4 C 2.808232 2.426831 1.404834 0.000000 5 C 2.415767 2.785334 2.428735 1.406284 0.000000 6 C 1.399909 2.417860 2.813048 2.434838 1.393586 7 H 4.206742 2.937207 2.136435 3.112862 4.333370 8 H 1.088795 2.155703 3.422112 3.897024 3.403185 9 H 2.150253 1.088832 2.164955 3.413344 3.874151 10 C 3.777418 2.483671 1.490445 2.543913 3.818479 11 C 4.310870 3.838228 2.566977 1.505242 2.478914 12 H 3.401599 3.875168 3.415532 2.163949 1.089849 13 H 2.161783 3.404744 3.901308 3.420120 2.156446 14 H 4.786820 4.413904 3.222890 2.162277 2.852529 15 S 5.185139 4.061491 2.779887 3.078415 4.463995 16 O 5.126261 4.303631 2.898907 2.468992 3.730633 17 O 5.365117 4.377695 3.252171 3.423464 4.624940 18 H 4.820127 4.521926 3.352063 2.178134 2.750610 19 H 4.012638 2.644552 2.151763 3.392064 4.539883 6 7 8 9 10 6 C 0.000000 7 H 4.775823 0.000000 8 H 2.161224 5.003176 0.000000 9 H 3.402445 2.985859 2.475885 0.000000 10 C 4.302123 1.109601 4.639064 2.669627 0.000000 11 C 3.778797 3.545910 5.399422 4.725985 3.052087 12 H 2.150745 5.197113 4.300773 4.963974 4.703269 13 H 1.088263 5.840877 2.491020 4.301132 5.390280 14 H 4.150305 4.389206 5.850352 5.306452 3.699428 15 S 5.350381 2.401195 6.153218 4.406059 1.822870 16 O 4.896810 2.942711 6.192037 4.958083 2.634654 17 O 5.470073 3.568194 6.294706 4.747764 2.660684 18 H 4.095013 4.151641 5.886640 5.452993 3.894058 19 H 4.791384 1.773413 4.701626 2.431473 1.108167 11 12 13 14 15 11 C 0.000000 12 H 2.651995 0.000000 13 H 4.635230 2.477031 0.000000 14 H 1.111941 2.817413 4.908819 0.000000 15 S 2.670014 5.052476 6.399042 3.009214 0.000000 16 O 1.427119 4.047075 5.851151 2.060679 1.687511 17 O 3.065562 5.148177 6.452749 2.883238 1.464029 18 H 1.111109 2.603960 4.810274 1.813922 3.548844 19 H 4.022072 5.493680 5.856377 4.510428 2.416766 16 17 18 19 16 O 0.000000 17 O 2.581490 0.000000 18 H 1.985178 4.101928 0.000000 19 H 3.615004 2.877465 4.939713 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 -2.958251 -0.860127 0.128823 2 6 0 -1.719053 -1.443549 -0.127061 3 6 0 -0.559180 -0.652477 -0.244046 4 6 0 -0.662669 0.741133 -0.100170 5 6 0 -1.917695 1.319829 0.159935 6 6 0 -3.059454 0.528727 0.272309 7 1 0 0.801218 -1.538986 -1.632489 8 1 0 -3.846417 -1.483421 0.219043 9 1 0 -1.646464 -2.524578 -0.235056 10 6 0 0.727495 -1.342846 -0.542853 11 6 0 0.512623 1.678896 -0.171182 12 1 0 -1.999653 2.400224 0.277414 13 1 0 -4.025320 0.988129 0.473233 14 1 0 0.744457 2.090148 0.835564 15 16 0 2.201726 -0.385905 -0.059367 16 8 0 1.707471 1.098189 -0.692513 17 8 0 2.225112 -0.317934 1.402896 18 1 0 0.330859 2.516403 -0.878366 19 1 0 0.770149 -2.333003 -0.047066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488745 0.7369311 0.6156309 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590283746523 -1.625404076271 0.243440307637 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 -3.248539703236 -2.727912994245 -0.240111227912 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 -1.056697121535 -1.233002156592 -0.461180411730 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 -1.252262613522 1.400538854732 -0.189293919902 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 -3.623919198984 2.494114543412 0.302233947757 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 -5.781530820288 0.999149805886 0.514589286308 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 1.514081953664 -2.908262881222 -3.084957831552 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 -7.268674862982 -2.803260149586 0.413931708894 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 -3.111366335266 -4.770760874126 -0.444192056668 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 1.374765818334 -2.537611143364 -1.025843543037 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 0.968716347412 3.172654552648 -0.323487343869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.778796034510 4.535765389526 0.524236659700 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 -7.606752093792 1.867293013975 0.894281625232 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 1.406820272790 3.949807176041 1.578987690453 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 4.160659718889 -0.729254009435 -0.112187422931 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.226652729182 2.075276171422 -1.308659083392 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 4.204851605239 -0.600808318143 2.651089198650 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 0.625232554053 4.755311726612 -1.659871103129 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 1.455370598507 -4.408736393730 -0.088941419605 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 343.1240181053 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: "H:\Computational 3\Real\Excercise 3\Diels Alder\Endo\SSS14 Endo Product Optim.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081893474E-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=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46802 -0.45091 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02674 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22871 0.23395 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06581 -1.00320 -0.98078 1 1 C 1S 0.02551 0.32917 -0.16873 -0.08306 0.39497 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02483 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01118 0.00359 -0.01930 -0.00331 5 2 C 1S 0.05639 0.33992 -0.14653 0.22392 0.23063 6 1PX 0.02785 -0.00073 0.02544 0.14499 -0.14621 7 1PY 0.02136 0.12818 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02595 0.02452 9 3 C 1S 0.15953 0.36005 -0.04323 0.37756 -0.14112 10 1PX 0.05298 -0.10720 0.06752 0.08010 -0.09554 11 1PY 0.01736 0.05702 0.05009 -0.14394 -0.13096 12 1PZ 0.00123 0.01812 -0.01157 -0.03325 0.00312 13 4 C 1S 0.13481 0.37695 0.08396 -0.08716 -0.40046 14 1PX 0.04686 -0.08877 0.12519 0.08307 -0.03688 15 1PY -0.02768 -0.06022 0.06364 -0.18454 -0.07268 16 1PZ -0.00421 0.00776 -0.01766 -0.03346 -0.00509 17 5 C 1S 0.04281 0.35052 -0.06842 -0.31484 -0.17529 18 1PX 0.02223 0.02264 0.05806 0.03070 -0.18252 19 1PY -0.01753 -0.12443 0.04705 0.02036 -0.03974 20 1PZ -0.00426 -0.01581 -0.00583 -0.00339 0.02527 21 6 C 1S 0.02334 0.33004 -0.15136 -0.27939 0.21817 22 1PX 0.01520 0.11703 -0.02937 -0.05481 -0.04731 23 1PY -0.00478 -0.05083 0.03496 -0.03726 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.07418 0.03833 0.00242 0.19831 -0.03803 26 8 H 1S 0.00508 0.09405 -0.05571 -0.03072 0.16654 27 9 H 1S 0.01987 0.09968 -0.04913 0.11595 0.09273 28 10 C 1S 0.22078 0.08678 -0.01499 0.45342 -0.10454 29 1PX 0.04334 -0.08734 -0.00320 -0.09112 0.03329 30 1PY 0.07362 0.02217 0.02648 0.01804 -0.02466 31 1PZ 0.04480 -0.00093 -0.02279 0.00230 -0.01043 32 11 C 1S 0.15985 0.14884 0.36716 -0.17338 -0.25600 33 1PX 0.05353 -0.05723 0.13868 0.00997 0.20528 34 1PY -0.07906 -0.04145 -0.08331 -0.02403 -0.00153 35 1PZ -0.00715 -0.00311 -0.06330 -0.00163 -0.04573 36 12 H 1S 0.01293 0.10546 -0.00931 -0.13634 -0.09348 37 13 H 1S 0.00438 0.09410 -0.04933 -0.11146 0.08984 38 14 H 1S 0.06374 0.05317 0.13148 -0.08095 -0.11097 39 15 S 1S 0.57487 -0.13889 -0.09921 0.05088 0.06379 40 1PX -0.13585 -0.02081 -0.06348 -0.10847 0.00648 41 1PY 0.07382 -0.00686 0.12789 -0.07548 0.11851 42 1PZ 0.20559 -0.10460 -0.20840 -0.14423 -0.06388 43 1D 0 0.05186 -0.02763 -0.05176 -0.03489 -0.00939 44 1D+1 0.01470 -0.00182 0.00189 0.00672 0.00254 45 1D-1 -0.00289 0.00009 -0.01011 -0.00021 -0.01586 46 1D+2 -0.00665 0.00362 -0.00976 0.00605 -0.01814 47 1D-2 -0.00047 -0.00047 -0.01509 0.01484 -0.01172 48 16 O 1S 0.31763 0.03098 0.63194 -0.07071 0.41990 49 1PX -0.04865 -0.05266 -0.17324 0.04221 0.06522 50 1PY -0.10231 0.02504 0.02524 -0.06978 -0.07049 51 1PZ 0.11097 -0.00211 0.09469 -0.03231 0.02653 52 17 O 1S 0.47691 -0.21007 -0.35816 -0.24805 -0.06449 53 1PX -0.03151 -0.00183 -0.00815 -0.01973 0.00556 54 1PY -0.00284 0.00502 0.03232 -0.01371 0.02037 55 1PZ -0.27574 0.09664 0.13303 0.05799 0.00455 56 18 H 1S 0.04354 0.05946 0.13822 -0.08630 -0.11706 57 19 H 1S 0.08060 0.03207 -0.02510 0.19627 -0.03723 6 7 8 9 10 O O O O O Eigenvalues -- -0.92039 -0.86107 -0.81015 -0.78517 -0.70605 1 1 C 1S 0.15405 0.27756 0.24143 -0.07823 0.20996 2 1PX 0.10785 -0.12862 -0.00812 0.17036 -0.08508 3 1PY -0.17456 0.04803 -0.11571 -0.22939 -0.11942 4 1PZ -0.03359 0.02524 -0.00836 -0.04838 -0.00198 5 2 C 1S 0.35181 -0.09059 -0.01113 0.33025 -0.15382 6 1PX -0.04388 -0.14615 -0.23183 -0.05531 -0.21923 7 1PY 0.00385 -0.06532 0.01942 -0.17906 -0.00438 8 1PZ 0.00774 0.01800 0.04306 -0.00653 0.02357 9 3 C 1S 0.09537 -0.20256 -0.15154 -0.24703 -0.13560 10 1PX -0.15681 0.17943 -0.01739 -0.10863 0.12456 11 1PY -0.02399 -0.10225 0.20925 -0.26024 0.11072 12 1PZ 0.02591 -0.03972 0.03570 -0.00276 -0.04635 13 4 C 1S 0.03942 -0.16115 0.23354 -0.15099 0.17309 14 1PX 0.12418 0.18619 0.04455 -0.16048 -0.14667 15 1PY -0.01209 0.16723 0.06145 0.30388 0.07642 16 1PZ -0.02032 -0.01275 0.01566 0.05689 -0.00947 17 5 C 1S -0.30928 -0.14329 -0.11098 0.32576 0.10954 18 1PX 0.13419 -0.09428 0.22513 0.03827 0.24276 19 1PY 0.01745 0.04459 -0.01658 0.17713 0.00781 20 1PZ -0.01982 0.02018 -0.03311 0.01076 -0.05332 21 6 C 1S -0.30407 0.20383 -0.20001 -0.18956 -0.19935 22 1PX -0.04539 -0.12799 -0.01356 0.14635 0.07434 23 1PY -0.14217 -0.12150 -0.18576 0.18240 -0.14812 24 1PZ -0.00552 0.00974 -0.01328 -0.00667 -0.03113 25 7 H 1S -0.13197 0.16029 -0.07215 0.05889 0.19158 26 8 H 1S 0.07434 0.17063 0.14995 -0.04161 0.18233 27 9 H 1S 0.15437 -0.00732 -0.02919 0.25348 -0.07620 28 10 C 1S -0.26769 0.31417 -0.13782 0.06766 0.23355 29 1PX -0.10374 0.08410 0.19905 0.10284 0.03271 30 1PY -0.01929 -0.06454 0.11169 -0.13229 -0.14147 31 1PZ 0.02039 -0.02002 0.01180 -0.01810 -0.11062 32 11 C 1S 0.26709 0.36173 0.00264 0.05393 -0.19460 33 1PX 0.02460 -0.00780 -0.20654 -0.02025 -0.03709 34 1PY 0.02917 0.09684 -0.06652 0.12564 -0.10102 35 1PZ -0.01281 0.00915 0.09364 0.02363 -0.12232 36 12 H 1S -0.13635 -0.03103 -0.07234 0.25042 0.03918 37 13 H 1S -0.14874 0.12883 -0.12968 -0.11676 -0.17513 38 14 H 1S 0.11726 0.17865 0.01137 0.06189 -0.18263 39 15 S 1S -0.23119 0.01717 0.36665 0.12661 -0.27001 40 1PX 0.10943 -0.07918 -0.05869 0.00424 -0.01588 41 1PY 0.01023 -0.18419 0.05593 -0.02318 -0.07840 42 1PZ 0.17817 -0.00171 -0.13376 -0.03988 -0.01460 43 1D 0 0.03622 -0.00862 -0.02629 -0.00559 0.00675 44 1D+1 -0.01157 0.00261 0.00681 0.00200 0.00783 45 1D-1 0.01088 0.02524 -0.01424 -0.00083 -0.00016 46 1D+2 0.00788 0.02103 -0.01237 -0.00873 0.00271 47 1D-2 -0.01018 0.02357 -0.00515 0.00659 0.01475 48 16 O 1S -0.05572 -0.26187 -0.17245 0.02043 0.22708 49 1PX -0.13402 -0.17673 0.12974 0.05776 0.00488 50 1PY 0.18874 0.14534 -0.27954 -0.01298 0.07392 51 1PZ 0.02176 0.01940 0.03768 0.00464 -0.16499 52 17 O 1S 0.29073 -0.06050 -0.34088 -0.09743 0.30248 53 1PX 0.02055 -0.02327 -0.01833 0.00440 0.00854 54 1PY 0.00573 -0.03949 0.01433 -0.01011 -0.03443 55 1PZ -0.00462 0.00243 -0.09488 -0.03717 0.17970 56 18 H 1S 0.12787 0.19485 -0.03883 0.07556 -0.08692 57 19 H 1S -0.10375 0.16850 -0.11298 0.09994 0.15518 11 12 13 14 15 O O O O O Eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 1 1 C 1S -0.03273 0.00301 0.07373 -0.14175 -0.09295 2 1PX 0.24331 0.02479 0.11989 0.30297 -0.07630 3 1PY 0.12545 0.26014 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76799 42 1PZ 0.00000 0.78722 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10135 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 0.02244 47 1D-2 0.00000 0.03929 48 16 O 1S 0.00000 0.00000 1.86818 49 1PX 0.00000 0.00000 0.00000 1.47902 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52060 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 1.70443 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77377 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32685 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 0.84477 57 19 H 1S 0.00000 0.80710 Gross orbital populations: 1 1 1 C 1S 1.10459 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98328 7 1PY 1.07185 8 1PZ 1.03697 9 3 C 1S 1.07825 10 1PX 0.91969 11 1PY 0.93782 12 1PZ 0.96117 13 4 C 1S 1.10259 14 1PX 0.97858 15 1PY 0.98096 16 1PZ 1.03063 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06471 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99291 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84794 28 10 C 1S 1.13369 29 1PX 1.11262 30 1PY 1.16916 31 1PZ 1.19151 32 11 C 1S 1.09745 33 1PX 0.82953 34 1PY 0.99120 35 1PZ 1.10129 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85289 39 15 S 1S 1.83092 40 1PX 1.04363 41 1PY 0.76799 42 1PZ 0.78722 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10135 46 1D+2 0.02244 47 1D-2 0.03929 48 16 O 1S 1.86818 49 1PX 1.47902 50 1PY 1.52060 51 1PZ 1.70443 52 17 O 1S 1.88527 53 1PX 1.77377 54 1PY 1.70569 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201283 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142169 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158011 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 0.805150 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847935 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019474 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852356 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852890 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784118 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572239 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844767 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 0.807101 Mulliken charges: 1 1 C -0.119035 2 C -0.201283 3 C 0.103067 4 C -0.092757 5 C -0.142169 6 C -0.158011 7 H 0.194850 8 H 0.145595 9 H 0.152065 10 C -0.606975 11 C -0.019474 12 H 0.147644 13 H 0.149182 14 H 0.147110 15 S 1.215882 16 O -0.572239 17 O -0.691584 18 H 0.155233 19 H 0.192899 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026560 2 C -0.049218 3 C 0.103067 4 C -0.092757 5 C 0.005475 6 C -0.008829 10 C -0.219226 11 C 0.282870 15 S 1.215882 16 O -0.572239 17 O -0.691584 APT charges: 1 1 C -0.133486 2 C -0.242752 3 C 0.192379 4 C -0.109761 5 C -0.124435 6 C -0.241830 7 H 0.200805 8 H 0.180702 9 H 0.178505 10 C -0.813875 11 C 0.083828 12 H 0.170479 13 H 0.188372 14 H 0.113393 15 S 1.564275 16 O -0.781067 17 O -0.775153 18 H 0.131758 19 H 0.217876 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047216 2 C -0.064247 3 C 0.192379 4 C -0.109761 5 C 0.046044 6 C -0.053457 10 C -0.395194 11 C 0.328980 15 S 1.564275 16 O -0.781067 17 O -0.775153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4419 Y= -0.9272 Z= -2.6644 Tot= 3.1682 N-N= 3.431240181053D+02 E-N=-6.145791046189D+02 KE=-3.440770855751D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164586 -0.938732 2 O -1.103575 -1.088999 3 O -1.065809 -0.917320 4 O -1.003196 -0.996264 5 O -0.980777 -0.942755 6 O -0.920395 -0.884439 7 O -0.861069 -0.837723 8 O -0.810155 -0.726945 9 O -0.785168 -0.775382 10 O -0.706046 -0.673638 11 O -0.649433 -0.581852 12 O -0.616399 -0.549606 13 O -0.590188 -0.545394 14 O -0.587719 -0.554719 15 O -0.572349 -0.572012 16 O -0.545468 -0.494891 17 O -0.535343 -0.463337 18 O -0.526526 -0.505354 19 O -0.515156 -0.451714 20 O -0.487797 -0.437052 21 O -0.474579 -0.430447 22 O -0.468025 -0.415072 23 O -0.450905 -0.407476 24 O -0.445707 -0.378483 25 O -0.409662 -0.292059 26 O -0.396658 -0.290022 27 O -0.359013 -0.392932 28 O -0.348011 -0.387050 29 O -0.328905 -0.272188 30 V 0.004054 -0.286045 31 V 0.005500 -0.279948 32 V 0.010260 -0.112224 33 V 0.026745 -0.144376 34 V 0.049450 -0.127090 35 V 0.090081 -0.244027 36 V 0.111623 -0.130461 37 V 0.123307 -0.211519 38 V 0.137214 -0.203393 39 V 0.161654 -0.226205 40 V 0.170560 -0.208462 41 V 0.174441 -0.172417 42 V 0.178262 -0.223507 43 V 0.180070 -0.225855 44 V 0.185534 -0.201711 45 V 0.192956 -0.249393 46 V 0.200424 -0.249354 47 V 0.202210 -0.236716 48 V 0.206750 -0.196378 49 V 0.209259 -0.238119 50 V 0.210840 -0.180766 51 V 0.216918 -0.144841 52 V 0.220326 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190803 55 V 0.228712 -0.123000 56 V 0.233952 -0.106312 57 V 0.266729 -0.032245 Total kinetic energy from orbitals=-3.440770855751D+01 Exact polarizability: 119.840 0.605 102.520 -1.174 0.690 50.098 Approx polarizability: 87.921 -0.831 93.837 -2.992 0.625 44.302 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 --- -0.5562 -0.1044 -0.0856 0.9577 1.2384 2.8738 Low frequencies --- 28.0686 97.3026 141.4354 Diagonal vibrational polarizability: 183.1289475 48.5835476 58.4377347 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 -- 28.0679 97.3025 141.4354 Red. masses -- 4.1180 5.3543 2.9740 Frc consts -- 0.0019 0.0299 0.0351 IR Inten -- 5.7001 9.0406 11.4339 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 5 6 0.04 -0.01 0.03 -0.09 0.03 -0.24 0.02 0.01 -0.09 6 6 0.06 -0.03 0.14 -0.06 0.00 -0.14 0.02 0.01 -0.09 7 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.29 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.20 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5621 254.8579 294.4435 Red. masses -- 3.1012 3.3821 7.3310 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3679 3.3202 19.5555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 0.11 -0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 0.16 0.08 -0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 0.08 0.19 0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 -0.06 0.19 0.02 5 6 0.03 -0.01 0.16 0.06 -0.01 -0.01 -0.12 0.07 -0.01 6 6 -0.02 0.01 -0.15 0.06 0.01 0.01 -0.02 -0.07 0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 0.04 -0.01 0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 0.19 -0.16 0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 0.04 0.08 0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 0.03 0.07 0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 -0.24 0.06 -0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 -0.07 -0.19 0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 0.29 -0.16 0.05 15 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 0.03 0.03 0.07 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 -0.23 -0.18 -0.32 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 -0.03 -0.28 0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 0.09 0.23 0.21 19 1 0.07 -0.05 -0.22 0.05 0.08 0.61 -0.06 0.11 0.17 7 8 9 A A A Frequencies -- 339.0017 393.0337 410.0871 Red. masses -- 5.8876 9.0070 2.4850 Frc consts -- 0.3986 0.8198 0.2462 IR Inten -- 20.3592 26.3184 12.1326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 5 6 0.11 -0.02 -0.02 -0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 0.14 0.01 -0.20 -0.05 0.11 0.03 0.00 0.03 7 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 -0.32 -0.06 0.03 -0.10 0.06 -0.08 -0.09 0.04 -0.55 10 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.02 0.00 12 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 17 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 19 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0805 454.8337 568.7208 Red. masses -- 6.2519 2.6999 6.2560 Frc consts -- 0.7037 0.3291 1.1922 IR Inten -- 21.6903 1.4224 1.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 5 6 -0.07 0.07 0.06 0.01 -0.04 0.09 -0.04 -0.29 -0.06 6 6 -0.10 0.14 -0.07 -0.05 -0.02 -0.19 -0.25 -0.03 0.08 7 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 -0.01 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8650 639.1910 663.1185 Red. masses -- 6.2081 3.4266 5.8087 Frc consts -- 1.3783 0.8249 1.5049 IR Inten -- 36.0228 26.4313 68.0991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 0.05 -0.05 0.07 0.02 -0.07 0.05 6 6 0.19 -0.10 -0.02 0.01 0.00 -0.08 -0.05 -0.02 -0.05 7 1 -0.05 0.06 0.02 -0.11 0.34 0.00 -0.12 0.21 -0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 0.05 -0.09 0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 -0.01 0.12 -0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 0.01 -0.03 0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 0.08 -0.08 -0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 0.05 -0.09 0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 -0.04 0.04 -0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 0.03 -0.23 0.06 15 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 19 1 -0.12 0.12 0.07 0.05 -0.15 -0.23 0.17 -0.11 -0.20 16 17 18 A A A Frequencies -- 747.0132 792.7608 828.0716 Red. masses -- 4.9321 1.2669 4.6027 Frc consts -- 1.6216 0.4691 1.8595 IR Inten -- 22.7576 47.7882 13.0764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.12 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8663 873.4664 897.5162 Red. masses -- 1.9680 2.7178 1.4063 Frc consts -- 0.8474 1.2217 0.6674 IR Inten -- 41.3091 16.6359 10.1593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 5 6 -0.02 0.10 0.05 -0.06 0.15 -0.02 0.02 -0.01 0.09 6 6 0.05 -0.04 0.04 0.01 -0.02 -0.04 0.00 0.00 0.03 7 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8700 971.1853 984.4331 Red. masses -- 1.6088 1.7347 1.7164 Frc consts -- 0.8444 0.9640 0.9800 IR Inten -- 2.2857 8.7454 0.4746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 -0.01 0.09 0.00 0.00 0.00 0.02 -0.01 0.15 7 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0277 1070.2454 1092.8896 Red. masses -- 2.3493 5.3046 1.7027 Frc consts -- 1.5495 3.5799 1.1982 IR Inten -- 95.9821 124.0721 39.5926 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.03 -0.03 0.05 0.00 5 6 -0.07 -0.01 0.01 0.17 0.00 -0.03 0.05 -0.02 -0.01 6 6 0.01 0.08 0.01 -0.04 -0.19 -0.01 0.00 -0.05 0.00 7 1 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 19 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.6040 1151.5134 1155.3837 Red. masses -- 5.7590 1.2212 1.3544 Frc consts -- 4.2154 0.9540 1.0652 IR Inten -- 37.0849 4.8377 4.0764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -0.01 5 6 -0.01 0.00 -0.01 -0.01 -0.05 0.00 0.04 0.05 0.00 6 6 -0.09 0.06 0.02 0.01 0.00 0.00 -0.08 0.05 0.02 7 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.4991 1204.4498 1234.9998 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2200 39.4289 44.0851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 0.00 5 6 0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 0.01 0.01 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 1 0.02 0.05 0.00 0.40 0.48 -0.09 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.27 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.7026 1245.3281 1275.7741 Red. masses -- 1.1665 1.2192 1.4378 Frc consts -- 1.0614 1.1140 1.3788 IR Inten -- 19.1174 4.0945 45.8615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.05 -0.01 0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 0.00 5 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.08 0.03 -0.01 6 6 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.05 0.01 0.01 7 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.31 0.00 -0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 -0.22 -0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1377 1304.3026 1347.7595 Red. masses -- 2.0723 1.3130 4.2124 Frc consts -- 2.0071 1.3161 4.5083 IR Inten -- 32.7402 16.5545 1.8456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -0.03 5 6 -0.03 0.05 0.01 -0.03 0.01 0.00 0.10 0.15 0.00 6 6 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.16 0.07 0.03 7 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8996 1535.4649 1645.0390 Red. masses -- 4.6876 4.9086 10.4031 Frc consts -- 6.0324 6.8185 16.5869 IR Inten -- 18.4566 35.5812 0.9442 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 5 6 -0.06 0.18 0.03 -0.20 0.04 0.04 0.34 0.19 -0.04 6 6 -0.17 -0.17 0.01 0.04 -0.22 -0.03 -0.26 -0.40 0.01 7 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 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 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.5983 2647.8744 2663.4586 Red. masses -- 10.6784 1.0840 1.0861 Frc consts -- 17.0789 4.4779 4.5395 IR Inten -- 16.6978 51.2337 102.3066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.27 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 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 0.14 0.02 -0.01 0.09 -0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.5631 2732.0749 2747.7490 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6093 4.7578 IR Inten -- 65.5851 102.8504 26.3486 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 0.02 0.00 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 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 7 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 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 -0.01 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 0.62 -0.51 0.01 -0.03 0.02 0.00 0.02 -0.02 19 1 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4811 2757.7656 2767.2952 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0357 205.8583 130.6711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 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 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 7 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 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 -0.05 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -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 0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 19 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -0.02 ------------------- - 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 -- 839.854152448.995972931.53110 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02608 Z 0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14887 0.73693 0.61563 Zero-point vibrational energy 355785.3 (Joules/Mol) 85.03474 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.38 140.00 203.49 324.53 366.68 (Kelvin) 423.64 487.75 565.49 590.02 628.86 654.40 818.26 883.21 919.65 954.08 1074.78 1140.60 1191.41 1229.96 1256.72 1291.32 1358.02 1397.32 1416.38 1522.26 1539.84 1572.42 1603.66 1656.77 1662.34 1672.57 1732.93 1776.89 1787.97 1791.75 1835.55 1844.71 1876.60 1939.12 2126.37 2209.19 2366.84 2370.52 3809.70 3832.12 3901.33 3930.84 3953.39 3960.20 3967.80 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099714 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021706 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.323 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.879 Vibration 1 0.593 1.984 5.962 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.784 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136434D-45 -45.865076 -105.608241 Total V=0 0.292244D+17 16.465745 37.913779 Vib (Bot) 0.181309D-59 -59.741580 -137.560072 Vib (Bot) 1 0.737735D+01 0.867901 1.998415 Vib (Bot) 2 0.211026D+01 0.324336 0.746810 Vib (Bot) 3 0.143710D+01 0.157487 0.362627 Vib (Bot) 4 0.874870D+00 -0.058056 -0.133680 Vib (Bot) 5 0.764030D+00 -0.116890 -0.269149 Vib (Bot) 6 0.647891D+00 -0.188498 -0.434033 Vib (Bot) 7 0.548086D+00 -0.261151 -0.601323 Vib (Bot) 8 0.455789D+00 -0.341236 -0.785725 Vib (Bot) 9 0.431398D+00 -0.365122 -0.840725 Vib (Bot) 10 0.396431D+00 -0.401833 -0.925254 Vib (Bot) 11 0.375550D+00 -0.425332 -0.979363 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305789 Vib (Bot) 13 0.239771D+00 -0.620204 -1.428073 Vib (V=0) 0.388366D+03 2.589241 5.961948 Vib (V=0) 1 0.789428D+01 0.897312 2.066138 Vib (V=0) 2 0.266868D+01 0.426297 0.981585 Vib (V=0) 3 0.202160D+01 0.305694 0.703887 Vib (V=0) 4 0.150767D+01 0.178306 0.410565 Vib (V=0) 5 0.141309D+01 0.150171 0.345782 Vib (V=0) 6 0.131839D+01 0.120044 0.276412 Vib (V=0) 7 0.124189D+01 0.094083 0.216633 Vib (V=0) 8 0.117657D+01 0.070617 0.162601 Vib (V=0) 9 0.116038D+01 0.064601 0.148749 Vib (V=0) 10 0.113809D+01 0.056176 0.129350 Vib (V=0) 11 0.112533D+01 0.051280 0.118077 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023054 0.053084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879002D+06 5.943990 13.686542 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035151 -0.000040246 0.000031680 2 6 0.000067044 -0.000011965 -0.000010496 3 6 -0.000016483 0.000033394 -0.000013462 4 6 -0.000032584 -0.000041579 0.000009839 5 6 0.000057257 0.000005811 -0.000009567 6 6 -0.000020210 0.000054275 -0.000020395 7 1 0.000006000 0.000005039 -0.000008616 8 1 0.000005590 0.000003160 -0.000006066 9 1 -0.000011248 -0.000001450 -0.000003556 10 6 0.000011312 -0.000013807 0.000027287 11 6 0.000006521 0.000035025 0.000000532 12 1 -0.000006097 -0.000002022 0.000005377 13 1 0.000003433 -0.000006433 0.000005989 14 1 0.000000318 -0.000014062 0.000008571 15 16 0.000002471 0.000054374 -0.000023570 16 8 -0.000031154 -0.000058952 -0.000022477 17 8 0.000003922 0.000009008 0.000033165 18 1 -0.000000324 -0.000014684 0.000000374 19 1 -0.000010619 0.000005114 -0.000004610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067044 RMS 0.000024205 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060834 RMS 0.000011698 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 --- 0.00033 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02982 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24997 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35816 0.37867 0.40882 Eigenvalues --- 0.48195 0.49693 0.52485 0.53148 0.53979 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 68.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061191 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00003 0.00000 -0.00018 -0.00018 2.63290 R2 2.64545 0.00004 0.00000 0.00020 0.00020 2.64565 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66229 0.00003 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65475 -0.00002 0.00000 -0.00017 -0.00017 2.65458 R7 2.81653 0.00001 0.00000 -0.00001 -0.00001 2.81652 R8 2.65749 0.00003 0.00000 0.00020 0.00020 2.65769 R9 2.84449 0.00000 0.00000 0.00001 0.00001 2.84451 R10 2.63350 -0.00003 0.00000 -0.00018 -0.00018 2.63332 R11 2.05952 0.00000 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09684 -0.00001 0.00000 -0.00005 -0.00005 2.09679 R14 3.44472 0.00002 0.00000 0.00018 0.00018 3.44490 R15 2.09413 0.00000 0.00000 -0.00004 -0.00004 2.09409 R16 2.10126 -0.00001 0.00000 -0.00003 -0.00003 2.10124 R17 2.69686 0.00000 0.00000 0.00004 0.00004 2.69690 R18 2.09969 -0.00001 0.00000 -0.00007 -0.00007 2.09963 R19 3.18893 -0.00006 0.00000 -0.00045 -0.00045 3.18848 R20 2.76661 -0.00003 0.00000 -0.00008 -0.00008 2.76654 A1 2.09269 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09554 0.00001 0.00000 0.00014 0.00014 2.09569 A3 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08658 0.00001 0.00000 0.00018 0.00018 2.08676 A6 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05702 0.00001 0.00000 0.00006 0.00006 2.05707 A9 2.14554 -0.00001 0.00000 -0.00006 -0.00006 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.15997 0.00000 0.00000 0.00010 0.00010 2.16006 A12 2.03664 -0.00001 0.00000 -0.00013 -0.00013 2.03651 A13 2.10887 -0.00001 0.00000 -0.00005 -0.00005 2.10883 A14 2.08862 0.00000 0.00000 -0.00010 -0.00010 2.08852 A15 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09658 -0.00001 0.00000 -0.00017 -0.00017 2.09642 A18 2.09717 0.00001 0.00000 0.00015 0.00015 2.09731 A19 1.91358 -0.00001 0.00000 -0.00010 -0.00010 1.91348 A20 1.98432 0.00000 0.00000 -0.00007 -0.00007 1.98425 A21 1.93628 0.00001 0.00000 0.00016 0.00016 1.93645 A22 1.87499 0.00000 0.00000 0.00004 0.00004 1.87503 A23 1.85339 0.00000 0.00000 0.00013 0.00013 1.85352 A24 1.89575 -0.00001 0.00000 -0.00016 -0.00016 1.89559 A25 1.92890 -0.00001 0.00000 -0.00015 -0.00015 1.92875 A26 2.00143 0.00000 0.00000 0.00014 0.00014 2.00157 A27 1.95184 0.00000 0.00000 0.00000 0.00000 1.95183 A28 1.88250 0.00000 0.00000 -0.00016 -0.00016 1.88234 A29 1.90878 0.00001 0.00000 0.00019 0.00019 1.90897 A30 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A31 1.69642 0.00000 0.00000 0.00017 0.00017 1.69659 A32 1.87780 -0.00001 0.00000 -0.00013 -0.00013 1.87767 A33 1.91621 0.00000 0.00000 0.00017 0.00017 1.91639 A34 2.05558 0.00001 0.00000 0.00044 0.00044 2.05603 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.13881 0.00000 0.00000 -0.00004 -0.00004 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00068 0.00000 0.00000 -0.00002 -0.00002 -0.00070 D5 -0.00158 0.00000 0.00000 -0.00027 -0.00027 -0.00185 D6 -3.14049 0.00000 0.00000 -0.00029 -0.00029 -3.14078 D7 3.13791 0.00000 0.00000 -0.00029 -0.00029 3.13762 D8 -0.00100 0.00000 0.00000 -0.00031 -0.00031 -0.00131 D9 -0.00058 0.00001 0.00000 0.00044 0.00044 -0.00014 D10 -3.12267 0.00001 0.00000 0.00072 0.00072 -3.12195 D11 -3.13914 0.00000 0.00000 0.00047 0.00047 -3.13867 D12 0.02195 0.00001 0.00000 0.00075 0.00075 0.02270 D13 0.00223 -0.00001 0.00000 -0.00059 -0.00059 0.00164 D14 3.11400 -0.00001 0.00000 -0.00060 -0.00060 3.11340 D15 3.12328 -0.00001 0.00000 -0.00088 -0.00088 3.12240 D16 -0.04813 -0.00001 0.00000 -0.00089 -0.00089 -0.04902 D17 1.42609 0.00000 0.00000 0.00071 0.00071 1.42680 D18 -2.75819 0.00000 0.00000 0.00065 0.00065 -2.75754 D19 -0.61548 -0.00001 0.00000 0.00051 0.00051 -0.61497 D20 -1.69522 0.00000 0.00000 0.00099 0.00099 -1.69423 D21 0.40369 0.00000 0.00000 0.00093 0.00093 0.40462 D22 2.54640 0.00000 0.00000 0.00080 0.00080 2.54719 D23 -0.00362 0.00000 0.00000 0.00032 0.00032 -0.00330 D24 3.13573 0.00000 0.00000 0.00033 0.00033 3.13606 D25 -3.11746 0.00000 0.00000 0.00033 0.00033 -3.11714 D26 0.02188 0.00000 0.00000 0.00034 0.00034 0.02222 D27 -1.89697 0.00000 0.00000 -0.00004 -0.00004 -1.89702 D28 0.23510 0.00000 0.00000 -0.00026 -0.00026 0.23484 D29 2.25525 0.00000 0.00000 -0.00018 -0.00018 2.25507 D30 1.21558 0.00001 0.00000 -0.00005 -0.00005 1.21553 D31 -2.93553 0.00000 0.00000 -0.00027 -0.00027 -2.93580 D32 -0.91538 0.00000 0.00000 -0.00019 -0.00019 -0.91557 D33 0.00329 0.00000 0.00000 0.00012 0.00012 0.00340 D34 -3.14099 0.00000 0.00000 0.00014 0.00014 -3.14086 D35 -3.13606 0.00000 0.00000 0.00010 0.00010 -3.13596 D36 0.00285 0.00000 0.00000 0.00012 0.00012 0.00297 D37 -0.79634 0.00000 0.00000 -0.00013 -0.00013 -0.79646 D38 1.18386 0.00000 0.00000 0.00009 0.00009 1.18395 D39 1.32421 0.00000 0.00000 -0.00026 -0.00026 1.32395 D40 -2.97878 0.00000 0.00000 -0.00004 -0.00004 -2.97883 D41 -2.96115 0.00000 0.00000 -0.00017 -0.00017 -2.96132 D42 -0.98096 0.00000 0.00000 0.00005 0.00005 -0.98091 D43 -0.84863 0.00001 0.00000 0.00106 0.00106 -0.84757 D44 1.30844 -0.00001 0.00000 0.00084 0.00084 1.30928 D45 -2.96386 0.00000 0.00000 0.00099 0.00099 -2.96288 D46 1.06539 -0.00001 0.00000 -0.00084 -0.00084 1.06454 D47 -0.88353 0.00000 0.00000 -0.00082 -0.00083 -0.88435 Item Value Threshold Converged? 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