Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5508. 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 29-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min. chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42665 1.61474 0.37192 C -0.77935 0.73131 0.22365 C -0.60527 -0.66516 0.16358 C 0.73768 -1.2664 0.35377 H -2.19284 2.3648 0.14266 H 0.85391 1.58315 1.39265 C -2.06029 1.28431 0.0982 C -1.72476 -1.48979 -0.04113 H 0.96955 -1.33927 1.43985 C -2.99789 -0.9312 -0.16261 C -3.16865 0.45574 -0.08648 H -1.60137 -2.56967 -0.09743 H -3.86145 -1.57716 -0.31586 H -4.16341 0.8882 -0.17665 O 1.41809 1.21093 -0.58039 H 0.23409 2.67068 0.09387 H 0.78966 -2.30742 -0.01574 S 2.08738 -0.32522 -0.47286 O 1.29372 -0.61549 -1.66947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 estimate D2E/DX2 ! ! R2 R(1,6) 1.107 estimate D2E/DX2 ! ! R3 R(1,15) 1.4328 estimate D2E/DX2 ! ! R4 R(1,16) 1.1088 estimate D2E/DX2 ! ! R5 R(2,3) 1.4086 estimate D2E/DX2 ! ! R6 R(2,7) 1.4008 estimate D2E/DX2 ! ! R7 R(3,4) 1.4836 estimate D2E/DX2 ! ! R8 R(3,8) 1.4054 estimate D2E/DX2 ! ! R9 R(4,9) 1.1129 estimate D2E/DX2 ! ! R10 R(4,17) 1.1059 estimate D2E/DX2 ! ! R11 R(4,18) 1.8414 estimate D2E/DX2 ! ! R12 R(5,7) 1.0895 estimate D2E/DX2 ! ! R13 R(7,11) 1.3961 estimate D2E/DX2 ! ! R14 R(8,10) 1.3956 estimate D2E/DX2 ! ! R15 R(8,12) 1.0884 estimate D2E/DX2 ! ! R16 R(10,11) 1.3995 estimate D2E/DX2 ! ! R17 R(10,13) 1.0893 estimate D2E/DX2 ! ! R18 R(11,14) 1.0884 estimate D2E/DX2 ! ! R19 R(15,18) 1.6791 estimate D2E/DX2 ! ! R20 R(18,19) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.5857 estimate D2E/DX2 ! ! A2 A(2,1,15) 108.915 estimate D2E/DX2 ! ! A3 A(2,1,16) 113.3203 estimate D2E/DX2 ! ! A4 A(6,1,15) 109.7391 estimate D2E/DX2 ! ! A5 A(6,1,16) 108.9913 estimate D2E/DX2 ! ! A6 A(15,1,16) 102.8206 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.2097 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.7142 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0375 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5419 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.3069 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.1267 estimate D2E/DX2 ! ! A13 A(3,4,9) 109.89 estimate D2E/DX2 ! ! A14 A(3,4,17) 112.4078 estimate D2E/DX2 ! ! A15 A(3,4,18) 113.5026 estimate D2E/DX2 ! ! A16 A(9,4,17) 104.7524 estimate D2E/DX2 ! ! A17 A(9,4,18) 108.5922 estimate D2E/DX2 ! ! A18 A(17,4,18) 107.2588 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.9405 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.2319 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.8274 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.2979 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.9608 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.7395 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.2147 estimate D2E/DX2 ! ! A26 A(8,10,13) 119.8761 estimate D2E/DX2 ! ! A27 A(11,10,13) 119.9091 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.9006 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.0475 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.0511 estimate D2E/DX2 ! ! A31 A(1,15,18) 119.413 estimate D2E/DX2 ! ! A32 A(4,18,15) 101.7821 estimate D2E/DX2 ! ! A33 A(4,18,19) 82.4325 estimate D2E/DX2 ! ! A34 A(15,18,19) 85.01 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -73.8555 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 108.4032 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 48.0966 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -129.6447 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 161.8721 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -15.8693 estimate D2E/DX2 ! ! D7 D(2,1,15,18) -63.2516 estimate D2E/DX2 ! ! D8 D(6,1,15,18) 60.4102 estimate D2E/DX2 ! ! D9 D(16,1,15,18) 176.2743 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 4.9065 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -176.8893 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -177.3365 estimate D2E/DX2 ! ! D13 D(7,2,3,8) 0.8677 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -2.1399 estimate D2E/DX2 ! ! D15 D(1,2,7,11) 177.7299 estimate D2E/DX2 ! ! D16 D(3,2,7,5) -179.8626 estimate D2E/DX2 ! ! D17 D(3,2,7,11) 0.0072 estimate D2E/DX2 ! ! D18 D(2,3,4,9) 81.2036 estimate D2E/DX2 ! ! D19 D(2,3,4,17) -162.5588 estimate D2E/DX2 ! ! D20 D(2,3,4,18) -40.6034 estimate D2E/DX2 ! ! D21 D(8,3,4,9) -96.9858 estimate D2E/DX2 ! ! D22 D(8,3,4,17) 19.2517 estimate D2E/DX2 ! ! D23 D(8,3,4,18) 141.2071 estimate D2E/DX2 ! ! D24 D(2,3,8,10) -0.9933 estimate D2E/DX2 ! ! D25 D(2,3,8,12) 179.5021 estimate D2E/DX2 ! ! D26 D(4,3,8,10) 177.2185 estimate D2E/DX2 ! ! D27 D(4,3,8,12) -2.2861 estimate D2E/DX2 ! ! D28 D(3,4,18,15) 23.828 estimate D2E/DX2 ! ! D29 D(3,4,18,19) -59.4331 estimate D2E/DX2 ! ! D30 D(9,4,18,15) -98.6994 estimate D2E/DX2 ! ! D31 D(9,4,18,19) 178.0395 estimate D2E/DX2 ! ! D32 D(17,4,18,15) 148.6048 estimate D2E/DX2 ! ! D33 D(17,4,18,19) 65.3437 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.7652 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.5735 estimate D2E/DX2 ! ! D36 D(5,7,11,10) 179.1047 estimate D2E/DX2 ! ! D37 D(5,7,11,14) -0.5566 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.2433 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.6765 estimate D2E/DX2 ! ! D40 D(12,8,10,11) 179.749 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.1708 estimate D2E/DX2 ! ! D42 D(8,10,11,7) 0.6414 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -179.6973 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.4388 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.2225 estimate D2E/DX2 ! ! D46 D(1,15,18,4) 26.7054 estimate D2E/DX2 ! ! D47 D(1,15,18,19) 107.89 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 0.426646 1.614735 0.371915 2 6 0 -0.779351 0.731305 0.223650 3 6 0 -0.605274 -0.665160 0.163575 4 6 0 0.737675 -1.266400 0.353768 5 1 0 -2.192844 2.364801 0.142663 6 1 0 0.853908 1.583148 1.392650 7 6 0 -2.060288 1.284309 0.098204 8 6 0 -1.724760 -1.489789 -0.041131 9 1 0 0.969545 -1.339267 1.439845 10 6 0 -2.997892 -0.931204 -0.162606 11 6 0 -3.168652 0.455736 -0.086480 12 1 0 -1.601369 -2.569669 -0.097428 13 1 0 -3.861452 -1.577157 -0.315856 14 1 0 -4.163410 0.888200 -0.176646 15 8 0 1.418091 1.210932 -0.580387 16 1 0 0.234089 2.670684 0.093871 17 1 0 0.789658 -2.307417 -0.015742 18 16 0 2.087382 -0.325223 -0.472862 19 8 0 1.293724 -0.615495 -1.669470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502285 0.000000 3 C 2.511212 1.408555 0.000000 4 C 2.897932 2.511797 1.483636 0.000000 5 H 2.734389 2.161673 3.420743 4.670988 0.000000 6 H 1.107001 2.181681 2.948682 3.035245 3.384693 7 C 2.523676 1.400839 2.433468 3.794737 1.089500 8 C 3.799635 2.428408 1.405406 2.503884 3.887254 9 H 3.187686 2.970696 2.136198 1.112940 5.040189 10 C 4.300579 2.799117 2.429361 3.785956 3.406602 11 C 3.805203 2.425052 2.808886 4.291732 2.156209 12 H 4.673582 3.416904 2.165059 2.715366 4.975588 13 H 5.389711 3.888369 3.415302 4.657997 4.305058 14 H 4.679464 3.411262 3.897308 5.379988 2.483030 15 O 1.432794 2.388570 2.857832 2.733640 3.859154 16 H 1.108790 2.192052 3.440530 3.977660 2.446620 17 H 3.957945 3.428255 2.162174 1.105874 5.545271 18 S 2.689820 3.133614 2.787652 1.841423 5.092684 19 O 3.145314 3.113746 2.639832 2.196898 4.931749 6 7 8 9 10 6 H 0.000000 7 C 3.202723 0.000000 8 C 4.260070 2.797787 0.000000 9 H 2.925083 4.226469 3.078186 0.000000 10 C 4.855631 2.419839 1.395578 4.298246 0.000000 11 C 4.431690 1.396106 2.423210 4.761972 1.399484 12 H 5.049218 3.886132 1.088364 3.238317 2.153855 13 H 5.927996 3.406409 2.156052 5.145640 1.089255 14 H 5.302747 2.157676 3.408843 5.824249 2.160755 15 O 2.085599 3.544713 4.178780 3.284212 4.925870 16 H 1.803812 2.680713 4.600527 4.293279 4.846141 17 H 4.138139 4.586466 2.644137 1.757386 4.032501 18 S 2.939978 4.485518 4.009368 2.436451 5.130642 19 O 3.795266 4.240675 3.539368 3.208859 4.559416 11 12 13 14 15 11 C 0.000000 12 H 3.407282 0.000000 13 H 2.159916 2.478057 0.000000 14 H 1.088439 4.304322 2.487678 0.000000 15 O 4.674663 4.862441 5.976369 5.605383 0.000000 16 H 4.064132 5.555790 5.914853 4.752728 1.996838 17 H 4.827860 2.406753 4.717645 5.896672 3.618360 18 S 5.327765 4.334210 6.081169 6.374366 1.679072 19 O 4.854502 3.830362 5.415986 5.854053 2.130118 16 17 18 19 16 H 0.000000 17 H 5.010206 0.000000 18 S 3.568100 2.412911 0.000000 19 O 3.877005 2.418988 1.464931 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 -0.526251 1.700888 -0.453369 2 6 0 0.654866 0.792623 -0.261336 3 6 0 0.477213 -0.599864 -0.377295 4 6 0 -0.832357 -1.160951 -0.791277 5 1 0 2.045787 2.390830 0.167507 6 1 0 -0.828386 1.786777 -1.514871 7 6 0 1.910690 1.313614 0.076043 8 6 0 1.565594 -1.454901 -0.133358 9 1 0 -0.932622 -1.111156 -1.898572 10 6 0 2.814134 -0.927836 0.199792 11 6 0 2.990429 0.456990 0.298465 12 1 0 1.438181 -2.532917 -0.211983 13 1 0 3.654273 -1.596672 0.382277 14 1 0 3.966546 0.865373 0.553645 15 8 0 -1.623734 1.206217 0.323632 16 1 0 -0.370091 2.717523 -0.039264 17 1 0 -0.926379 -2.235642 -0.548054 18 16 0 -2.272781 -0.300930 -0.032078 19 8 0 -1.627356 -0.730294 1.210940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1504152 0.8037265 0.6550049 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 348.4154072583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.164243988772E-01 A.U. after 22 cycles NFock= 21 Conv=0.50D-08 -V/T= 0.9995 ********************************************************************** 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 -- -1.18352 -1.09272 -1.05270 -0.98637 -0.96485 Alpha occ. eigenvalues -- -0.89252 -0.86199 -0.79201 -0.77441 -0.70646 Alpha occ. eigenvalues -- -0.64461 -0.61505 -0.59752 -0.57209 -0.54905 Alpha occ. eigenvalues -- -0.54124 -0.52040 -0.51118 -0.50686 -0.48029 Alpha occ. eigenvalues -- -0.46480 -0.45210 -0.44283 -0.43187 -0.38761 Alpha occ. eigenvalues -- -0.36992 -0.34862 -0.34210 -0.32847 Alpha virt. eigenvalues -- -0.00020 0.00917 0.01674 0.02481 0.05080 Alpha virt. eigenvalues -- 0.10079 0.11981 0.13784 0.14717 0.17338 Alpha virt. eigenvalues -- 0.17704 0.18321 0.18463 0.18704 0.19222 Alpha virt. eigenvalues -- 0.19355 0.20013 0.20363 0.20667 0.20953 Alpha virt. eigenvalues -- 0.21581 0.22030 0.22040 0.23046 0.23400 Alpha virt. eigenvalues -- 0.23697 0.23921 0.25588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996005 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.101592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.848415 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.559028 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856464 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892019 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.122383 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.209058 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845424 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.107418 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.176233 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847659 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.858191 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852807 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.580607 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847137 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.806444 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.774324 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.718792 Mulliken charges: 1 1 C 0.003995 2 C -0.101592 3 C 0.151585 4 C -0.559028 5 H 0.143536 6 H 0.107981 7 C -0.122383 8 C -0.209058 9 H 0.154576 10 C -0.107418 11 C -0.176233 12 H 0.152341 13 H 0.141809 14 H 0.147193 15 O -0.580607 16 H 0.152863 17 H 0.193556 18 S 1.225676 19 O -0.718792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264839 2 C -0.101592 3 C 0.151585 4 C -0.210896 7 C 0.021152 8 C -0.056717 10 C 0.034391 11 C -0.029040 15 O -0.580607 18 S 1.225676 19 O -0.718792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5836 Y= 0.1590 Z= -5.4138 Tot= 5.6429 N-N= 3.484154072583D+02 E-N=-6.255375861616D+02 KE=-3.449771862693D+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 0.002337253 -0.001019445 -0.002416796 2 6 -0.001462921 0.000667957 0.001689918 3 6 -0.001913772 0.001287294 -0.001638163 4 6 0.012521126 -0.010107594 0.062773806 5 1 0.000043846 -0.000411534 -0.000394646 6 1 -0.001012061 0.000357408 -0.000761243 7 6 0.000423699 0.000294343 0.000356374 8 6 -0.000023236 -0.000697954 0.001432235 9 1 -0.004567804 -0.002275365 0.000958554 10 6 -0.000105808 0.000195842 0.000285890 11 6 -0.000562610 0.000026589 0.000295059 12 1 0.000189523 0.000330210 -0.000918436 13 1 0.000302502 0.000181354 -0.000226064 14 1 0.000425377 -0.000152063 -0.000200546 15 8 0.011154867 0.048743304 0.035162739 16 1 -0.000476318 -0.000241430 -0.000594110 17 1 -0.000921301 0.000178328 -0.003051602 18 16 -0.046628506 -0.008255705 -0.012597644 19 8 0.030276142 -0.029101539 -0.080155327 ------------------------------------------------------------------- Cartesian Forces: Max 0.080155327 RMS 0.018062398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087409741 RMS 0.015763572 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00759 0.01291 0.01452 0.01657 0.02071 Eigenvalues --- 0.02087 0.02104 0.02117 0.02117 0.02123 Eigenvalues --- 0.02130 0.04196 0.06442 0.06720 0.07292 Eigenvalues --- 0.07498 0.10184 0.11403 0.11604 0.11774 Eigenvalues --- 0.15010 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.18856 0.21999 0.22239 0.22756 0.23266 Eigenvalues --- 0.23884 0.24635 0.31320 0.32291 0.32728 Eigenvalues --- 0.32920 0.32983 0.33041 0.34870 0.34899 Eigenvalues --- 0.34994 0.35002 0.36802 0.38989 0.40376 Eigenvalues --- 0.41501 0.44333 0.45291 0.45847 0.46185 Eigenvalues --- 0.89570 RFO step: Lambda=-1.02337220D-01 EMin= 7.58786526D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.06899469 RMS(Int)= 0.00813806 Iteration 2 RMS(Cart)= 0.00978362 RMS(Int)= 0.00037160 Iteration 3 RMS(Cart)= 0.00022393 RMS(Int)= 0.00033656 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00033656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83891 0.00290 0.00000 0.00603 0.00609 2.84500 R2 2.09193 -0.00110 0.00000 -0.00171 -0.00171 2.09022 R3 2.70759 -0.00260 0.00000 -0.00282 -0.00263 2.70496 R4 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 R5 2.66178 0.00819 0.00000 0.00697 0.00697 2.66875 R6 2.64720 -0.00066 0.00000 -0.00052 -0.00054 2.64666 R7 2.80367 0.00827 0.00000 0.00674 0.00675 2.81042 R8 2.65583 -0.00027 0.00000 -0.00040 -0.00042 2.65541 R9 2.10315 0.00013 0.00000 0.00021 0.00021 2.10336 R10 2.08980 0.00081 0.00000 0.00125 0.00125 2.09105 R11 3.47979 0.02407 0.00000 0.04975 0.04956 3.52935 R12 2.05886 -0.00043 0.00000 -0.00064 -0.00064 2.05822 R13 2.63826 0.00007 0.00000 0.00015 0.00017 2.63843 R14 2.63726 0.00023 0.00000 -0.00001 0.00002 2.63728 R15 2.05671 -0.00026 0.00000 -0.00038 -0.00038 2.05633 R16 2.64464 0.00015 0.00000 -0.00003 0.00002 2.64466 R17 2.05839 -0.00032 0.00000 -0.00047 -0.00047 2.05793 R18 2.05685 -0.00043 0.00000 -0.00064 -0.00064 2.05621 R19 3.17299 0.02884 0.00000 0.04435 0.04431 3.21730 R20 2.76832 0.05484 0.00000 0.03670 0.03670 2.80502 A1 1.96499 -0.01194 0.00000 -0.02017 -0.02004 1.94495 A2 1.90093 0.00972 0.00000 0.01918 0.01869 1.91961 A3 1.97781 0.00731 0.00000 0.01042 0.01053 1.98834 A4 1.91531 0.00231 0.00000 0.00260 0.00271 1.91802 A5 1.90226 0.00108 0.00000 0.00043 0.00041 1.90267 A6 1.79456 -0.00791 0.00000 -0.01132 -0.01114 1.78342 A7 2.08060 0.00084 0.00000 0.00385 0.00350 2.08411 A8 2.10686 -0.00033 0.00000 -0.00181 -0.00160 2.10526 A9 2.09505 -0.00037 0.00000 -0.00149 -0.00147 2.09358 A10 2.10385 0.00282 0.00000 -0.00023 -0.00052 2.10333 A11 2.08230 -0.00138 0.00000 0.00010 0.00016 2.08245 A12 2.09661 -0.00151 0.00000 -0.00009 0.00012 2.09673 A13 1.91794 -0.00245 0.00000 -0.00809 -0.00748 1.91047 A14 1.96189 0.00479 0.00000 0.00820 0.00809 1.96998 A15 1.98099 -0.01118 0.00000 -0.02518 -0.02608 1.95491 A16 1.82827 -0.00056 0.00000 0.00236 0.00224 1.83051 A17 1.89529 0.01246 0.00000 0.03339 0.03335 1.92864 A18 1.87202 -0.00181 0.00000 -0.00731 -0.00683 1.86519 A19 2.09336 0.00003 0.00000 -0.00008 -0.00005 2.09330 A20 2.09844 0.00006 0.00000 0.00044 0.00039 2.09883 A21 2.09138 -0.00008 0.00000 -0.00036 -0.00033 2.09105 A22 2.09959 0.00022 0.00000 -0.00041 -0.00048 2.09912 A23 2.09371 -0.00020 0.00000 -0.00003 0.00000 2.09371 A24 2.08985 -0.00001 0.00000 0.00047 0.00050 2.09035 A25 2.09814 0.00093 0.00000 0.00080 0.00081 2.09896 A26 2.09223 -0.00050 0.00000 -0.00048 -0.00049 2.09175 A27 2.09281 -0.00043 0.00000 -0.00032 -0.00033 2.09248 A28 2.09266 0.00056 0.00000 0.00063 0.00065 2.09331 A29 2.09522 -0.00029 0.00000 -0.00033 -0.00034 2.09489 A30 2.09529 -0.00027 0.00000 -0.00030 -0.00030 2.09498 A31 2.08415 -0.00229 0.00000 -0.00003 -0.00149 2.08266 A32 1.77643 0.00458 0.00000 0.00892 0.00718 1.78361 A33 1.43872 0.08741 0.00000 0.24154 0.24203 1.68075 A34 1.48370 0.03475 0.00000 0.14645 0.14780 1.63151 D1 -1.28902 0.00574 0.00000 0.02003 0.01997 -1.26905 D2 1.89199 0.00148 0.00000 0.00379 0.00390 1.89589 D3 0.83944 0.00760 0.00000 0.02346 0.02303 0.86247 D4 -2.26273 0.00334 0.00000 0.00722 0.00696 -2.25577 D5 2.82520 0.00806 0.00000 0.02738 0.02723 2.85243 D6 -0.27697 0.00380 0.00000 0.01114 0.01115 -0.26582 D7 -1.10395 0.02154 0.00000 0.06199 0.06200 -1.04195 D8 1.05436 0.01459 0.00000 0.05120 0.05111 1.10547 D9 3.07657 0.01278 0.00000 0.04704 0.04708 3.12364 D10 0.08564 -0.00136 0.00000 -0.00964 -0.00957 0.07606 D11 -3.08730 -0.00387 0.00000 -0.01764 -0.01740 -3.10470 D12 -3.09511 0.00287 0.00000 0.00648 0.00639 -3.08872 D13 0.01514 0.00036 0.00000 -0.00152 -0.00144 0.01370 D14 -0.03735 0.00319 0.00000 0.01338 0.01320 -0.02415 D15 3.10197 0.00305 0.00000 0.01378 0.01357 3.11554 D16 -3.13919 -0.00113 0.00000 -0.00312 -0.00307 3.14092 D17 0.00013 -0.00128 0.00000 -0.00271 -0.00271 -0.00258 D18 1.41727 -0.00311 0.00000 -0.01653 -0.01626 1.40101 D19 -2.83719 -0.00246 0.00000 -0.01380 -0.01339 -2.85057 D20 -0.70866 -0.00965 0.00000 -0.03626 -0.03573 -0.74439 D21 -1.69272 -0.00058 0.00000 -0.00847 -0.00837 -1.70109 D22 0.33601 0.00007 0.00000 -0.00574 -0.00549 0.33051 D23 2.46453 -0.00712 0.00000 -0.02820 -0.02784 2.43669 D24 -0.01734 0.00077 0.00000 0.00469 0.00458 -0.01276 D25 3.13290 0.00017 0.00000 0.00024 0.00017 3.13308 D26 3.09305 -0.00165 0.00000 -0.00328 -0.00323 3.08981 D27 -0.03990 -0.00225 0.00000 -0.00772 -0.00764 -0.04754 D28 0.41588 0.02456 0.00000 0.08412 0.08388 0.49976 D29 -1.03730 -0.03036 0.00000 -0.12038 -0.12015 -1.15746 D30 -1.72263 0.02616 0.00000 0.08714 0.08730 -1.63533 D31 3.10738 -0.02876 0.00000 -0.11736 -0.11673 2.99065 D32 2.59364 0.02175 0.00000 0.07208 0.07203 2.66568 D33 1.14046 -0.03317 0.00000 -0.13241 -0.13200 1.00846 D34 -0.01336 0.00106 0.00000 0.00380 0.00374 -0.00961 D35 3.13415 0.00062 0.00000 0.00202 0.00202 3.13616 D36 3.12597 0.00092 0.00000 0.00420 0.00411 3.13007 D37 -0.00971 0.00048 0.00000 0.00242 0.00238 -0.00733 D38 0.00425 -0.00097 0.00000 -0.00364 -0.00358 0.00066 D39 -3.13595 -0.00061 0.00000 -0.00345 -0.00341 -3.13936 D40 3.13721 -0.00037 0.00000 0.00079 0.00081 3.13802 D41 -0.00298 -0.00001 0.00000 0.00098 0.00098 -0.00200 D42 0.01119 0.00008 0.00000 -0.00061 -0.00059 0.01061 D43 -3.13631 0.00052 0.00000 0.00117 0.00114 -3.13517 D44 -3.13180 -0.00028 0.00000 -0.00080 -0.00076 -3.13256 D45 0.00388 0.00016 0.00000 0.00098 0.00097 0.00485 D46 0.46610 -0.03462 0.00000 -0.10384 -0.10357 0.36253 D47 1.88304 0.06254 0.00000 0.17643 0.17623 2.05926 Item Value Threshold Converged? Maximum Force 0.087410 0.000450 NO RMS Force 0.015764 0.000300 NO Maximum Displacement 0.534488 0.001800 NO RMS Displacement 0.073574 0.001200 NO Predicted change in Energy=-5.622680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414739 1.617978 0.386651 2 6 0 -0.792082 0.732335 0.226121 3 6 0 -0.622235 -0.668723 0.175003 4 6 0 0.721351 -1.274244 0.374770 5 1 0 -2.202816 2.367191 0.139814 6 1 0 0.823953 1.561579 1.412718 7 6 0 -2.072047 1.286649 0.099722 8 6 0 -1.744797 -1.491207 -0.019710 9 1 0 0.948348 -1.322241 1.463371 10 6 0 -3.015737 -0.928630 -0.145721 11 6 0 -3.182307 0.459360 -0.079957 12 1 0 -1.624932 -2.571634 -0.068740 13 1 0 -3.881235 -1.572652 -0.294339 14 1 0 -4.175660 0.893661 -0.172673 15 8 0 1.422268 1.248405 -0.560561 16 1 0 0.230102 2.680558 0.129255 17 1 0 0.776490 -2.323087 0.026481 18 16 0 2.055460 -0.331707 -0.530710 19 8 0 1.576563 -0.646520 -1.899962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505507 0.000000 3 C 2.519744 1.412241 0.000000 4 C 2.908454 2.517725 1.487208 0.000000 5 H 2.733833 2.161104 3.422900 4.676110 0.000000 6 H 1.106097 2.169615 2.932174 3.021549 3.380921 7 C 2.525116 1.400553 2.435385 3.799592 1.089164 8 C 3.807329 2.431509 1.405183 2.506905 3.888761 9 H 3.176312 2.963303 2.133942 1.113051 5.029269 10 C 4.305439 2.800306 2.428841 3.788956 3.406583 11 C 3.807737 2.425155 2.809190 4.295429 2.155810 12 H 4.681933 3.420058 2.164691 2.717530 4.976890 13 H 5.394373 3.889307 3.414448 4.660531 4.304410 14 H 4.680731 3.410815 3.897275 5.383328 2.482147 15 O 1.431401 2.405940 2.897659 2.780268 3.857906 16 H 1.108791 2.202230 3.456335 3.992751 2.453039 17 H 3.973989 3.440332 2.171500 1.106534 5.557681 18 S 2.708282 3.132647 2.789563 1.867651 5.085919 19 O 3.421460 3.468710 3.023356 2.509947 5.246603 6 7 8 9 10 6 H 0.000000 7 C 3.191608 0.000000 8 C 4.239083 2.799614 0.000000 9 H 2.886946 4.217657 3.079140 0.000000 10 C 4.834573 2.420384 1.395586 4.296286 0.000000 11 C 4.415098 1.396199 2.423794 4.755868 1.399496 12 H 5.027446 3.887756 1.088162 3.245014 2.154003 13 H 5.905611 3.406472 2.155556 5.145592 1.089008 14 H 5.287316 2.157274 3.408825 5.817415 2.160299 15 O 2.085639 3.556357 4.222356 3.305923 4.960592 16 H 1.803344 2.691420 4.618012 4.279970 4.861823 17 H 4.124868 4.598883 2.655381 1.759511 4.044151 18 S 2.979606 4.478039 4.005935 2.486607 5.120701 19 O 4.051663 4.587835 3.908999 3.487587 4.924040 11 12 13 14 15 11 C 0.000000 12 H 3.407708 0.000000 13 H 2.159522 2.477854 0.000000 14 H 1.088100 4.304101 2.486803 0.000000 15 O 4.696348 4.911214 6.013018 5.622553 0.000000 16 H 4.077012 5.573677 5.930626 4.763917 1.987000 17 H 4.839982 2.416128 4.728687 5.908547 3.676576 18 S 5.316312 4.333126 6.069610 6.360548 1.702521 19 O 5.213659 4.160410 5.763966 6.200303 2.325628 16 17 18 19 16 H 0.000000 17 H 5.034438 0.000000 18 S 3.583466 2.431424 0.000000 19 O 4.123121 2.676225 1.484352 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 -0.464405 1.723489 -0.467057 2 6 0 0.698390 0.793089 -0.246118 3 6 0 0.512919 -0.598112 -0.402909 4 6 0 -0.789717 -1.137633 -0.876029 5 1 0 2.091696 2.365881 0.259250 6 1 0 -0.715415 1.808921 -1.540903 7 6 0 1.948774 1.292851 0.139015 8 6 0 1.587727 -1.468015 -0.152719 9 1 0 -0.851135 -1.040721 -1.983150 10 6 0 2.829307 -0.959774 0.231771 11 6 0 3.013643 0.420421 0.372022 12 1 0 1.454247 -2.542358 -0.262563 13 1 0 3.658143 -1.640081 0.421907 14 1 0 3.984876 0.813033 0.666174 15 8 0 -1.605236 1.263109 0.264698 16 1 0 -0.312992 2.739437 -0.049513 17 1 0 -0.903888 -2.220444 -0.678792 18 16 0 -2.237908 -0.283101 -0.063231 19 8 0 -1.972118 -0.782103 1.309231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0557576 0.7718279 0.6366224 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 344.4427799653 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.006700 0.012390 0.006815 Ang= -1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598891121172E-01 A.U. after 17 cycles NFock= 16 Conv=0.96D-08 -V/T= 0.9983 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 0.000224423 -0.004993462 -0.002662234 2 6 0.000993442 -0.001603242 0.000418494 3 6 0.000244625 0.001789122 -0.000180382 4 6 0.012179243 0.005791432 0.017342758 5 1 0.000032397 -0.000030362 -0.000371937 6 1 0.000542200 0.000528068 -0.000175426 7 6 0.001035552 -0.000061370 0.000029589 8 6 0.001039243 0.000433178 0.000554899 9 1 0.000271657 0.000921745 -0.003651762 10 6 -0.000396031 0.000625766 0.000112868 11 6 -0.000281314 -0.000588115 0.000285289 12 1 0.000162056 0.000022387 -0.000576796 13 1 0.000012255 -0.000007244 -0.000179846 14 1 0.000044255 0.000005391 -0.000200172 15 8 0.006594173 0.013066206 0.019518222 16 1 -0.001300264 -0.000264387 -0.000525215 17 1 -0.001210287 0.001273767 -0.001974410 18 16 -0.044850001 -0.007790905 -0.024328677 19 8 0.024662378 -0.009117977 -0.003435262 ------------------------------------------------------------------- Cartesian Forces: Max 0.044850001 RMS 0.008897437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027316379 RMS 0.005189759 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.35D-02 DEPred=-5.62D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 5.0454D-01 1.3767D+00 Trust test= 7.73D-01 RLast= 4.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00784 0.01288 0.01450 0.01656 0.02053 Eigenvalues --- 0.02077 0.02089 0.02104 0.02117 0.02119 Eigenvalues --- 0.02129 0.04317 0.06428 0.06734 0.07344 Eigenvalues --- 0.08583 0.09956 0.11580 0.11848 0.12724 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16431 Eigenvalues --- 0.21193 0.22000 0.22194 0.22732 0.23732 Eigenvalues --- 0.24615 0.26749 0.31312 0.32353 0.32729 Eigenvalues --- 0.32921 0.33038 0.33161 0.34871 0.34899 Eigenvalues --- 0.34994 0.35003 0.37135 0.38966 0.40939 Eigenvalues --- 0.41509 0.44471 0.45317 0.45847 0.46185 Eigenvalues --- 0.92941 RFO step: Lambda=-1.45270342D-02 EMin= 7.84220371D-03 Quartic linear search produced a step of 0.88510. Iteration 1 RMS(Cart)= 0.06954350 RMS(Int)= 0.00958307 Iteration 2 RMS(Cart)= 0.00867280 RMS(Int)= 0.00184347 Iteration 3 RMS(Cart)= 0.00016882 RMS(Int)= 0.00183797 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00183797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84500 -0.00237 0.00539 -0.02187 -0.01680 2.82819 R2 2.09022 0.00001 -0.00151 0.00243 0.00092 2.09114 R3 2.70496 -0.00448 -0.00233 -0.00926 -0.01207 2.69289 R4 2.09531 0.00009 0.00000 0.00046 0.00046 2.09578 R5 2.66875 -0.00241 0.00617 -0.02803 -0.02221 2.64654 R6 2.64666 -0.00084 -0.00048 -0.00269 -0.00330 2.64336 R7 2.81042 -0.00043 0.00597 -0.02146 -0.01531 2.79511 R8 2.65541 -0.00097 -0.00037 -0.00393 -0.00438 2.65103 R9 2.10336 -0.00356 0.00018 -0.01998 -0.01980 2.08356 R10 2.09105 -0.00065 0.00110 -0.00524 -0.00413 2.08691 R11 3.52935 -0.00680 0.04387 -0.12395 -0.07953 3.44982 R12 2.05822 -0.00005 -0.00056 0.00064 0.00007 2.05829 R13 2.63843 0.00023 0.00015 0.00120 0.00144 2.63987 R14 2.63728 0.00044 0.00001 0.00178 0.00193 2.63920 R15 2.05633 0.00002 -0.00034 0.00064 0.00030 2.05663 R16 2.64466 -0.00047 0.00002 -0.00122 -0.00098 2.64368 R17 2.05793 0.00002 -0.00041 0.00075 0.00033 2.05826 R18 2.05621 -0.00002 -0.00057 0.00078 0.00021 2.05642 R19 3.21730 0.00494 0.03922 -0.02755 0.01171 3.22901 R20 2.80502 -0.00285 0.03248 -0.05494 -0.02246 2.78256 A1 1.94495 -0.00298 -0.01774 0.02328 0.00496 1.94991 A2 1.91961 0.00346 0.01654 -0.00174 0.01447 1.93408 A3 1.98834 0.00107 0.00932 -0.02710 -0.01703 1.97131 A4 1.91802 -0.00006 0.00240 -0.00756 -0.00564 1.91238 A5 1.90267 0.00058 0.00037 0.00150 0.00185 1.90452 A6 1.78342 -0.00193 -0.00986 0.01015 0.00098 1.78440 A7 2.08411 -0.00156 0.00310 -0.01568 -0.01438 2.06972 A8 2.10526 0.00086 -0.00141 0.01015 0.01004 2.11530 A9 2.09358 0.00074 -0.00130 0.00552 0.00454 2.09813 A10 2.10333 -0.00069 -0.00046 -0.01318 -0.01491 2.08842 A11 2.08245 0.00013 0.00014 0.00375 0.00402 2.08647 A12 2.09673 0.00053 0.00011 0.00998 0.01118 2.10791 A13 1.91047 -0.00033 -0.00662 0.03045 0.02465 1.93512 A14 1.96998 0.00027 0.00716 -0.02919 -0.02183 1.94815 A15 1.95491 -0.00037 -0.02308 0.02336 -0.00201 1.95291 A16 1.83051 0.00112 0.00198 0.02162 0.02346 1.85397 A17 1.92864 0.00194 0.02952 -0.03779 -0.00731 1.92133 A18 1.86519 -0.00251 -0.00605 -0.01097 -0.01715 1.84803 A19 2.09330 0.00016 -0.00005 0.00144 0.00155 2.09485 A20 2.09883 -0.00028 0.00034 -0.00290 -0.00287 2.09596 A21 2.09105 0.00012 -0.00029 0.00145 0.00132 2.09237 A22 2.09912 -0.00006 -0.00042 -0.00179 -0.00250 2.09662 A23 2.09371 -0.00005 0.00000 0.00034 0.00039 2.09410 A24 2.09035 0.00012 0.00044 0.00151 0.00200 2.09235 A25 2.09896 -0.00019 0.00072 -0.00229 -0.00150 2.09746 A26 2.09175 0.00009 -0.00043 0.00118 0.00069 2.09243 A27 2.09248 0.00011 -0.00029 0.00113 0.00078 2.09326 A28 2.09331 -0.00032 0.00058 -0.00223 -0.00162 2.09169 A29 2.09489 0.00016 -0.00030 0.00110 0.00078 2.09566 A30 2.09498 0.00016 -0.00027 0.00110 0.00080 2.09578 A31 2.08266 -0.00086 -0.00132 0.00761 0.00337 2.08603 A32 1.78361 -0.00033 0.00636 -0.01043 -0.01098 1.77263 A33 1.68075 0.02732 0.21422 -0.01056 0.19522 1.87597 A34 1.63151 0.01637 0.13082 0.12943 0.24959 1.88110 D1 -1.26905 0.00209 0.01768 0.00401 0.02172 -1.24733 D2 1.89589 0.00025 0.00345 0.00403 0.00727 1.90316 D3 0.86247 0.00239 0.02038 0.00895 0.02811 0.89059 D4 -2.25577 0.00055 0.00616 0.00897 0.01367 -2.24210 D5 2.85243 0.00286 0.02410 0.00432 0.02837 2.88080 D6 -0.26582 0.00102 0.00987 0.00434 0.01393 -0.25189 D7 -1.04195 0.00693 0.05488 0.02142 0.07785 -0.96410 D8 1.10547 0.00546 0.04524 0.04445 0.09003 1.19550 D9 3.12364 0.00513 0.04167 0.04816 0.09031 -3.06923 D10 0.07606 -0.00155 -0.00847 -0.02362 -0.03305 0.04302 D11 -3.10470 -0.00234 -0.01540 -0.00733 -0.02335 -3.12805 D12 -3.08872 0.00028 0.00565 -0.02357 -0.01867 -3.10739 D13 0.01370 -0.00051 -0.00128 -0.00728 -0.00897 0.00473 D14 -0.02415 0.00165 0.01168 0.01068 0.02273 -0.00142 D15 3.11554 0.00176 0.01201 0.00686 0.01947 3.13500 D16 3.14092 -0.00017 -0.00272 0.01098 0.00830 -3.13397 D17 -0.00258 -0.00006 -0.00240 0.00716 0.00504 0.00246 D18 1.40101 -0.00284 -0.01439 -0.03839 -0.05292 1.34809 D19 -2.85057 -0.00149 -0.01185 -0.00949 -0.02125 -2.87182 D20 -0.74439 -0.00483 -0.03163 -0.02773 -0.05988 -0.80428 D21 -1.70109 -0.00204 -0.00740 -0.05467 -0.06257 -1.76366 D22 0.33051 -0.00069 -0.00486 -0.02576 -0.03090 0.29961 D23 2.43669 -0.00403 -0.02464 -0.04401 -0.06953 2.36716 D24 -0.01276 0.00074 0.00405 0.00326 0.00756 -0.00520 D25 3.13308 0.00009 0.00015 -0.01331 -0.01314 3.11994 D26 3.08981 -0.00006 -0.00286 0.01896 0.01677 3.10658 D27 -0.04754 -0.00072 -0.00676 0.00239 -0.00393 -0.05147 D28 0.49976 0.01039 0.07424 0.05425 0.13097 0.63072 D29 -1.15746 -0.01264 -0.10635 -0.07548 -0.18459 -1.34204 D30 -1.63533 0.00968 0.07727 0.02583 0.10592 -1.52941 D31 2.99065 -0.01334 -0.10332 -0.10390 -0.20964 2.78101 D32 2.66568 0.00876 0.06376 0.02499 0.09117 2.75685 D33 1.00846 -0.01427 -0.11683 -0.10474 -0.22439 0.78408 D34 -0.00961 0.00040 0.00331 -0.00290 0.00043 -0.00918 D35 3.13616 0.00020 0.00178 0.00491 0.00660 -3.14042 D36 3.13007 0.00051 0.00364 -0.00671 -0.00283 3.12725 D37 -0.00733 0.00031 0.00211 0.00109 0.00334 -0.00399 D38 0.00066 -0.00041 -0.00317 0.00095 -0.00218 -0.00152 D39 -3.13936 -0.00048 -0.00302 -0.00900 -0.01211 3.13172 D40 3.13802 0.00025 0.00072 0.01748 0.01849 -3.12667 D41 -0.00200 0.00017 0.00087 0.00753 0.00856 0.00657 D42 0.01061 -0.00017 -0.00052 -0.00122 -0.00189 0.00872 D43 -3.13517 0.00003 0.00101 -0.00903 -0.00806 3.13996 D44 -3.13256 -0.00010 -0.00067 0.00873 0.00805 -3.12451 D45 0.00485 0.00011 0.00086 0.00093 0.00187 0.00673 D46 0.36253 -0.01269 -0.09167 -0.04965 -0.14339 0.21913 D47 2.05926 0.01902 0.15598 -0.03224 0.12878 2.18804 Item Value Threshold Converged? Maximum Force 0.027316 0.000450 NO RMS Force 0.005190 0.000300 NO Maximum Displacement 0.471797 0.001800 NO RMS Displacement 0.070804 0.001200 NO Predicted change in Energy=-5.660810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399139 1.599088 0.420219 2 6 0 -0.808694 0.734779 0.235931 3 6 0 -0.637324 -0.654264 0.185340 4 6 0 0.711726 -1.232418 0.368536 5 1 0 -2.214013 2.372840 0.137761 6 1 0 0.806482 1.520268 1.446080 7 6 0 -2.085127 1.291784 0.105083 8 6 0 -1.753715 -1.482614 -0.003150 9 1 0 0.997813 -1.232540 1.433349 10 6 0 -3.027144 -0.924009 -0.132958 11 6 0 -3.195735 0.463513 -0.073856 12 1 0 -1.626223 -2.561740 -0.063798 13 1 0 -3.890014 -1.570241 -0.288398 14 1 0 -4.188485 0.897187 -0.176714 15 8 0 1.412403 1.261030 -0.523009 16 1 0 0.207038 2.666087 0.186610 17 1 0 0.751414 -2.285470 0.038248 18 16 0 1.969659 -0.351442 -0.618471 19 8 0 1.826227 -0.794769 -2.015271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496614 0.000000 3 C 2.491389 1.400488 0.000000 4 C 2.849177 2.489804 1.479107 0.000000 5 H 2.739898 2.160510 3.413440 4.648773 0.000000 6 H 1.106586 2.165698 2.898729 2.957593 3.400289 7 C 2.522960 1.398806 2.426866 3.776690 1.089202 8 C 3.782977 2.422201 1.402862 2.505823 3.885390 9 H 3.066425 2.927050 2.136727 1.102575 4.999314 10 C 4.290856 2.794491 2.425968 3.784939 3.406418 11 C 3.802205 2.422296 2.803940 4.282539 2.157334 12 H 4.652833 3.409578 2.162974 2.723970 4.973550 13 H 5.379928 3.883628 3.412248 4.660654 4.305633 14 H 4.679241 3.408759 3.892150 5.370715 2.484952 15 O 1.425014 2.405453 2.893352 2.739176 3.850147 16 H 1.109037 2.182681 3.426030 3.935244 2.439235 17 H 3.919157 3.405131 2.147338 1.104348 5.522998 18 S 2.711084 3.103083 2.744844 1.825568 5.049427 19 O 3.701181 3.788170 3.306283 2.667618 5.567120 6 7 8 9 10 6 H 0.000000 7 C 3.195603 0.000000 8 C 4.203829 2.796218 0.000000 9 H 2.759479 4.200121 3.113996 0.000000 10 C 4.812956 2.419463 1.396607 4.329987 0.000000 11 C 4.409612 1.396961 2.423187 4.768030 1.398976 12 H 4.986038 3.884425 1.088321 3.300573 2.156275 13 H 5.883599 3.406410 2.157039 5.193198 1.089184 14 H 5.288798 2.158525 3.409059 5.833158 2.160413 15 O 2.076452 3.553613 4.221628 3.196422 4.963479 16 H 1.805131 2.673832 4.592634 4.168810 4.842608 17 H 4.058160 4.565871 2.630962 1.765128 4.019999 18 S 3.019710 4.434525 3.939757 2.435320 5.052880 19 O 4.287216 4.914091 4.163862 3.573639 5.207208 11 12 13 14 15 11 C 0.000000 12 H 3.408170 0.000000 13 H 2.159678 2.481585 0.000000 14 H 1.088212 4.306055 2.487923 0.000000 15 O 4.698160 4.904864 6.015544 5.623367 0.000000 16 H 4.061778 5.545604 5.912524 4.752014 1.982586 17 H 4.811389 2.395808 4.707558 5.880317 3.650969 18 S 5.257571 4.257164 5.994179 6.298965 1.708717 19 O 5.529237 4.341641 6.021533 6.513046 2.573792 16 17 18 19 16 H 0.000000 17 H 4.983600 0.000000 18 S 3.586150 2.378206 0.000000 19 O 4.409940 2.755786 1.472468 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 -0.383026 1.753101 -0.451445 2 6 0 0.745569 0.798808 -0.215962 3 6 0 0.525151 -0.566804 -0.434796 4 6 0 -0.787053 -1.024435 -0.941206 5 1 0 2.160940 2.310581 0.399724 6 1 0 -0.603800 1.868229 -1.529655 7 6 0 1.994999 1.248586 0.223676 8 6 0 1.564167 -1.480847 -0.204593 9 1 0 -0.879209 -0.832773 -2.023077 10 6 0 2.810877 -1.029141 0.233800 11 6 0 3.030026 0.336537 0.443644 12 1 0 1.394685 -2.545607 -0.352932 13 1 0 3.612024 -1.743111 0.420162 14 1 0 4.001595 0.686629 0.786711 15 8 0 -1.557735 1.326989 0.233501 16 1 0 -0.202665 2.753797 -0.008682 17 1 0 -0.917288 -2.113017 -0.808498 18 16 0 -2.172578 -0.242624 -0.045781 19 8 0 -2.293425 -0.916686 1.257753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0240408 0.7575629 0.6252948 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9632199529 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 -0.021980 0.010156 0.011711 Ang= -3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.729641940532E-01 A.U. after 18 cycles NFock= 17 Conv=0.88D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894418 0.001854773 -0.001625549 2 6 -0.002546099 0.004308715 0.001599564 3 6 -0.003823071 -0.004937128 0.001590447 4 6 0.002509168 -0.002643285 -0.001281462 5 1 -0.000099766 0.000068344 -0.000099467 6 1 0.000878469 0.000193452 0.000065240 7 6 -0.002461287 0.000863655 -0.000575276 8 6 -0.002337390 -0.001251980 -0.001879670 9 1 0.001452996 0.000811223 0.001157442 10 6 0.000572055 -0.000883553 -0.000311243 11 6 0.000348063 0.000860035 -0.000019902 12 1 -0.000231540 -0.000170513 0.000331635 13 1 -0.000010770 -0.000077546 0.000283671 14 1 -0.000030036 0.000049842 0.000093309 15 8 0.006260410 -0.001993247 0.001971528 16 1 0.000030352 0.001285026 0.000111689 17 1 -0.000942185 -0.004293899 0.001184729 18 16 0.001158796 0.002643570 -0.014577936 19 8 0.000166255 0.003312517 0.011981251 ------------------------------------------------------------------- Cartesian Forces: Max 0.014577936 RMS 0.003136603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012379071 RMS 0.001976826 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.31D-02 DEPred=-5.66D-03 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 8.4853D-01 1.8007D+00 Trust test= 2.31D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.01284 0.01448 0.01653 0.01967 Eigenvalues --- 0.02075 0.02088 0.02104 0.02117 0.02118 Eigenvalues --- 0.02130 0.04437 0.06201 0.06627 0.07052 Eigenvalues --- 0.07353 0.09889 0.11665 0.11877 0.12075 Eigenvalues --- 0.15689 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.20608 0.22000 0.22040 0.22670 0.23721 Eigenvalues --- 0.24620 0.25237 0.31276 0.32364 0.32732 Eigenvalues --- 0.32923 0.33038 0.33591 0.34871 0.34899 Eigenvalues --- 0.34994 0.35003 0.36804 0.39098 0.41059 Eigenvalues --- 0.41501 0.44475 0.45443 0.45854 0.46185 Eigenvalues --- 0.93434 RFO step: Lambda=-1.51771132D-03 EMin= 8.31133373D-03 Quartic linear search produced a step of -0.02730. Iteration 1 RMS(Cart)= 0.02214294 RMS(Int)= 0.00047159 Iteration 2 RMS(Cart)= 0.00047634 RMS(Int)= 0.00016253 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82819 0.00486 0.00046 0.01559 0.01604 2.84423 R2 2.09114 0.00037 -0.00003 0.00115 0.00113 2.09227 R3 2.69289 0.00264 0.00033 0.00632 0.00658 2.69946 R4 2.09578 0.00121 -0.00001 0.00360 0.00359 2.09936 R5 2.64654 0.00731 0.00061 0.01620 0.01689 2.66343 R6 2.64336 0.00212 0.00009 0.00479 0.00487 2.64823 R7 2.79511 0.00642 0.00042 0.01632 0.01684 2.81194 R8 2.65103 0.00239 0.00012 0.00521 0.00534 2.65636 R9 2.08356 0.00149 0.00054 0.00324 0.00378 2.08734 R10 2.08691 0.00371 0.00011 0.01059 0.01070 2.09762 R11 3.44982 0.00530 0.00217 0.01437 0.01655 3.46637 R12 2.05829 0.00008 0.00000 0.00022 0.00022 2.05851 R13 2.63987 0.00003 -0.00004 -0.00015 -0.00020 2.63968 R14 2.63920 -0.00018 -0.00005 -0.00072 -0.00076 2.63845 R15 2.05663 0.00012 -0.00001 0.00036 0.00035 2.05698 R16 2.64368 0.00155 0.00003 0.00244 0.00247 2.64615 R17 2.05826 0.00001 -0.00001 0.00006 0.00005 2.05831 R18 2.05642 0.00004 -0.00001 0.00012 0.00012 2.05654 R19 3.22901 -0.00189 -0.00032 -0.00487 -0.00529 3.22372 R20 2.78256 -0.01238 0.00061 -0.01506 -0.01445 2.76811 A1 1.94991 -0.00021 -0.00014 -0.00458 -0.00455 1.94536 A2 1.93408 0.00144 -0.00039 0.01746 0.01648 1.95056 A3 1.97131 0.00050 0.00046 0.00424 0.00475 1.97606 A4 1.91238 -0.00145 0.00015 -0.01311 -0.01281 1.89957 A5 1.90452 -0.00025 -0.00005 -0.00484 -0.00493 1.89959 A6 1.78440 -0.00009 -0.00003 0.00059 0.00067 1.78507 A7 2.06972 -0.00049 0.00039 0.00152 0.00174 2.07146 A8 2.11530 0.00133 -0.00027 0.00153 0.00136 2.11666 A9 2.09813 -0.00085 -0.00012 -0.00303 -0.00309 2.09504 A10 2.08842 -0.00126 0.00041 -0.00519 -0.00497 2.08345 A11 2.08647 -0.00059 -0.00011 -0.00016 -0.00036 2.08611 A12 2.10791 0.00187 -0.00031 0.00611 0.00572 2.11363 A13 1.93512 0.00093 -0.00067 -0.00010 -0.00088 1.93424 A14 1.94815 -0.00077 0.00060 0.00189 0.00244 1.95059 A15 1.95291 -0.00045 0.00005 -0.00472 -0.00487 1.94804 A16 1.85397 -0.00054 -0.00064 -0.00383 -0.00437 1.84960 A17 1.92133 -0.00179 0.00020 -0.01711 -0.01700 1.90433 A18 1.84803 0.00265 0.00047 0.02459 0.02521 1.87324 A19 2.09485 0.00025 -0.00004 0.00093 0.00090 2.09575 A20 2.09596 -0.00029 0.00008 -0.00055 -0.00050 2.09546 A21 2.09237 0.00004 -0.00004 -0.00037 -0.00039 2.09198 A22 2.09662 -0.00036 0.00007 -0.00149 -0.00141 2.09521 A23 2.09410 0.00039 -0.00001 0.00203 0.00200 2.09610 A24 2.09235 -0.00003 -0.00005 -0.00043 -0.00050 2.09185 A25 2.09746 0.00099 0.00004 0.00219 0.00224 2.09970 A26 2.09243 -0.00056 -0.00002 -0.00148 -0.00151 2.09092 A27 2.09326 -0.00043 -0.00002 -0.00068 -0.00072 2.09255 A28 2.09169 0.00110 0.00004 0.00301 0.00305 2.09474 A29 2.09566 -0.00059 -0.00002 -0.00176 -0.00178 2.09388 A30 2.09578 -0.00051 -0.00002 -0.00123 -0.00125 2.09453 A31 2.08603 0.00071 -0.00009 0.00891 0.00788 2.09391 A32 1.77263 0.00193 0.00030 0.00686 0.00657 1.77920 A33 1.87597 -0.00118 -0.00533 0.00510 0.00019 1.87616 A34 1.88110 0.00008 -0.00681 0.01572 0.00939 1.89049 D1 -1.24733 -0.00003 -0.00059 0.00739 0.00681 -1.24052 D2 1.90316 0.00027 -0.00020 0.00537 0.00525 1.90841 D3 0.89059 -0.00102 -0.00077 -0.00023 -0.00118 0.88941 D4 -2.24210 -0.00072 -0.00037 -0.00225 -0.00274 -2.24484 D5 2.88080 0.00008 -0.00077 0.01412 0.01326 2.89406 D6 -0.25189 0.00038 -0.00038 0.01210 0.01170 -0.24019 D7 -0.96410 0.00121 -0.00212 0.06544 0.06342 -0.90068 D8 1.19550 0.00092 -0.00246 0.06242 0.05984 1.25534 D9 -3.06923 -0.00001 -0.00247 0.05182 0.04938 -3.01986 D10 0.04302 -0.00032 0.00090 -0.02967 -0.02862 0.01439 D11 -3.12805 0.00033 0.00064 -0.00012 0.00059 -3.12746 D12 -3.10739 -0.00060 0.00051 -0.02764 -0.02706 -3.13444 D13 0.00473 0.00004 0.00024 0.00190 0.00215 0.00688 D14 -0.00142 -0.00019 -0.00062 0.00313 0.00244 0.00103 D15 3.13500 -0.00018 -0.00053 0.00555 0.00497 3.13997 D16 -3.13397 0.00011 -0.00023 0.00105 0.00084 -3.13313 D17 0.00246 0.00012 -0.00014 0.00348 0.00336 0.00582 D18 1.34809 -0.00011 0.00144 -0.01679 -0.01528 1.33281 D19 -2.87182 -0.00068 0.00058 -0.02043 -0.01977 -2.89159 D20 -0.80428 0.00186 0.00163 0.00887 0.01069 -0.79358 D21 -1.76366 -0.00073 0.00171 -0.04659 -0.04486 -1.80851 D22 0.29961 -0.00129 0.00084 -0.05024 -0.04934 0.25027 D23 2.36716 0.00125 0.00190 -0.02094 -0.01888 2.34828 D24 -0.00520 -0.00021 -0.00021 -0.00741 -0.00764 -0.01284 D25 3.11994 0.00003 0.00036 0.00018 0.00052 3.12045 D26 3.10658 0.00039 -0.00046 0.02227 0.02190 3.12848 D27 -0.05147 0.00063 0.00011 0.02987 0.03006 -0.02141 D28 0.63072 0.00029 -0.00357 0.04674 0.04303 0.67376 D29 -1.34204 -0.00020 0.00504 0.02456 0.02969 -1.31235 D30 -1.52941 0.00073 -0.00289 0.06266 0.05960 -1.46981 D31 2.78101 0.00023 0.00572 0.04049 0.04626 2.82727 D32 2.75685 0.00081 -0.00249 0.06226 0.05976 2.81660 D33 0.78408 0.00032 0.00612 0.04009 0.04642 0.83050 D34 -0.00918 -0.00013 -0.00001 -0.00337 -0.00342 -0.01260 D35 -3.14042 -0.00015 -0.00018 -0.00567 -0.00586 3.13690 D36 3.12725 -0.00012 0.00008 -0.00094 -0.00090 3.12635 D37 -0.00399 -0.00013 -0.00009 -0.00324 -0.00334 -0.00733 D38 -0.00152 0.00021 0.00006 0.00757 0.00766 0.00614 D39 3.13172 0.00029 0.00033 0.01050 0.01083 -3.14064 D40 -3.12667 -0.00003 -0.00050 -0.00004 -0.00050 -3.12717 D41 0.00657 0.00004 -0.00023 0.00289 0.00267 0.00924 D42 0.00872 -0.00002 0.00005 -0.00213 -0.00208 0.00664 D43 3.13996 -0.00001 0.00022 0.00016 0.00036 3.14032 D44 -3.12451 -0.00010 -0.00022 -0.00506 -0.00525 -3.12977 D45 0.00673 -0.00009 -0.00005 -0.00276 -0.00281 0.00391 D46 0.21913 -0.00141 0.00391 -0.08027 -0.07634 0.14279 D47 2.18804 -0.00186 -0.00352 -0.06602 -0.06980 2.11824 Item Value Threshold Converged? Maximum Force 0.012379 0.000450 NO RMS Force 0.001977 0.000300 NO Maximum Displacement 0.101011 0.001800 NO RMS Displacement 0.022190 0.001200 NO Predicted change in Energy=-8.176774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406083 1.601538 0.430896 2 6 0 -0.808487 0.733711 0.238452 3 6 0 -0.641072 -0.665179 0.198918 4 6 0 0.720235 -1.242339 0.366022 5 1 0 -2.214588 2.373206 0.113767 6 1 0 0.802731 1.520430 1.461404 7 6 0 -2.085488 1.291800 0.091220 8 6 0 -1.761115 -1.491633 0.002875 9 1 0 1.030764 -1.215476 1.425708 10 6 0 -3.030638 -0.927290 -0.135771 11 6 0 -3.195142 0.462476 -0.087947 12 1 0 -1.639852 -2.572126 -0.048926 13 1 0 -3.895876 -1.571487 -0.286621 14 1 0 -4.186728 0.897265 -0.197754 15 8 0 1.445611 1.269488 -0.490907 16 1 0 0.220028 2.672466 0.201388 17 1 0 0.754335 -2.310119 0.064678 18 16 0 1.961851 -0.348989 -0.646431 19 8 0 1.772774 -0.760673 -2.039438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505104 0.000000 3 C 2.507659 1.409427 0.000000 4 C 2.861911 2.501607 1.488017 0.000000 5 H 2.750265 2.163472 3.422716 4.663580 0.000000 6 H 1.107183 2.170383 2.907805 2.973140 3.412853 7 C 2.533622 1.401382 2.434688 3.790707 1.089318 8 C 3.801007 2.432109 1.405686 2.520143 3.892932 9 H 3.052121 2.931169 2.145431 1.104574 5.013196 10 C 4.304315 2.799450 2.427085 3.797380 3.409029 11 C 3.812543 2.424093 2.806630 4.294492 2.157097 12 H 4.672852 3.420864 2.166895 2.740534 4.981275 13 H 5.393492 3.888651 3.413339 4.673624 4.306697 14 H 4.688828 3.410210 3.894901 5.382753 2.482898 15 O 1.428495 2.428988 2.927976 2.751322 3.870514 16 H 1.110935 2.194991 3.446937 3.950064 2.454504 17 H 3.944167 3.426005 2.161251 1.110011 5.545308 18 S 2.717647 3.103229 2.754959 1.834324 5.042905 19 O 3.681092 3.752983 3.293328 2.669472 5.509677 6 7 8 9 10 6 H 0.000000 7 C 3.204916 0.000000 8 C 4.215820 2.803663 0.000000 9 H 2.745625 4.216434 3.145680 0.000000 10 C 4.820479 2.422641 1.396207 4.360762 0.000000 11 C 4.416192 1.396858 2.425536 4.792176 1.400285 12 H 4.999632 3.892063 1.088509 3.338746 2.155763 13 H 5.890029 3.408618 2.155780 5.227866 1.089212 14 H 5.294888 2.157399 3.410379 5.858457 2.160876 15 O 2.070697 3.578831 4.260364 3.165527 4.998875 16 H 1.803987 2.689569 4.615632 4.156001 4.861969 17 H 4.077535 4.586842 2.645982 1.768348 4.034651 18 S 3.046516 4.429139 3.948127 2.431354 5.051747 19 O 4.289559 4.861948 4.146531 3.572767 5.169572 11 12 13 14 15 11 C 0.000000 12 H 3.410170 0.000000 13 H 2.160440 2.479399 0.000000 14 H 1.088274 4.306437 2.487414 0.000000 15 O 4.727604 4.947062 6.053458 5.652232 0.000000 16 H 4.078132 5.570238 5.932112 4.767615 1.987378 17 H 4.827934 2.411158 4.721593 5.896633 3.687834 18 S 5.250234 4.274530 5.994741 6.289633 1.705919 19 O 5.475820 4.346207 5.988604 6.454163 2.574206 16 17 18 19 16 H 0.000000 17 H 5.013015 0.000000 18 S 3.589141 2.410353 0.000000 19 O 4.383921 2.804516 1.464822 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 -0.403692 1.754895 -0.462299 2 6 0 0.737414 0.803719 -0.220476 3 6 0 0.533681 -0.570968 -0.455453 4 6 0 -0.789354 -1.038562 -0.950557 5 1 0 2.136343 2.321732 0.427014 6 1 0 -0.613308 1.869549 -1.543396 7 6 0 1.980581 1.260368 0.237649 8 6 0 1.582088 -1.477000 -0.219016 9 1 0 -0.906597 -0.817303 -2.026374 10 6 0 2.819561 -1.012351 0.230603 11 6 0 3.021691 0.354903 0.455448 12 1 0 1.428878 -2.542804 -0.378518 13 1 0 3.629434 -1.717833 0.411668 14 1 0 3.987837 0.711663 0.807051 15 8 0 -1.597367 1.328230 0.196256 16 1 0 -0.236772 2.760505 -0.020640 17 1 0 -0.900708 -2.138477 -0.850993 18 16 0 -2.169885 -0.263565 -0.024136 19 8 0 -2.239980 -0.913233 1.286864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0012825 0.7576966 0.6261250 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5274460419 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001616 -0.001428 -0.003970 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.739689591445E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-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 -0.003765261 -0.000878396 -0.002489187 2 6 0.001314530 0.000064477 0.000850126 3 6 -0.000131419 -0.000284073 -0.000526663 4 6 -0.002372471 -0.000313406 -0.000519944 5 1 0.000162703 -0.000120989 -0.000121309 6 1 0.000356627 -0.000091292 -0.000084696 7 6 0.001234531 -0.000816439 0.000205269 8 6 0.001375811 0.001296924 -0.000119655 9 1 0.000566541 0.000530574 0.000089387 10 6 0.000357926 0.000571733 0.000026895 11 6 0.000529405 -0.000396104 0.000068850 12 1 0.000131917 0.000204918 0.000172901 13 1 -0.000059970 0.000036831 0.000032775 14 1 -0.000042493 -0.000027115 -0.000057167 15 8 0.002315567 -0.002906923 0.003732533 16 1 -0.000458246 -0.000507436 -0.000161556 17 1 -0.000503020 0.000614070 0.000845253 18 16 -0.000795655 0.001684398 -0.008140300 19 8 -0.000217022 0.001338249 0.006196490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008140300 RMS 0.001762938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006240798 RMS 0.000959320 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 Update second derivatives using D2CorX and points 3 4 DE= -1.00D-03 DEPred=-8.18D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.4270D+00 6.5388D-01 Trust test= 1.23D+00 RLast= 2.18D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.01276 0.01433 0.01659 0.01781 Eigenvalues --- 0.02074 0.02088 0.02105 0.02117 0.02118 Eigenvalues --- 0.02131 0.04499 0.05881 0.06615 0.07091 Eigenvalues --- 0.07314 0.09854 0.11586 0.11849 0.12094 Eigenvalues --- 0.15703 0.15999 0.16000 0.16000 0.16020 Eigenvalues --- 0.20844 0.22000 0.22048 0.22677 0.23615 Eigenvalues --- 0.24598 0.24907 0.31516 0.32316 0.32736 Eigenvalues --- 0.32922 0.33048 0.34860 0.34899 0.34980 Eigenvalues --- 0.34994 0.35353 0.37137 0.39105 0.41519 Eigenvalues --- 0.43268 0.44432 0.45826 0.46149 0.61186 Eigenvalues --- 0.86729 RFO step: Lambda=-1.03474688D-03 EMin= 5.18404081D-03 Quartic linear search produced a step of 0.45034. Iteration 1 RMS(Cart)= 0.04448223 RMS(Int)= 0.00185751 Iteration 2 RMS(Cart)= 0.00189885 RMS(Int)= 0.00065530 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00065530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84423 -0.00337 0.00722 -0.00982 -0.00251 2.84172 R2 2.09227 0.00006 0.00051 0.00038 0.00089 2.09316 R3 2.69946 -0.00078 0.00296 0.00070 0.00351 2.70297 R4 2.09936 -0.00038 0.00162 -0.00099 0.00062 2.09999 R5 2.66343 -0.00195 0.00761 -0.00433 0.00349 2.66692 R6 2.64823 -0.00186 0.00219 -0.00499 -0.00288 2.64535 R7 2.81194 -0.00213 0.00758 -0.00820 -0.00036 2.81158 R8 2.65636 -0.00221 0.00240 -0.00634 -0.00399 2.65237 R9 2.08734 0.00026 0.00170 0.00171 0.00341 2.09076 R10 2.09762 -0.00084 0.00482 -0.00165 0.00317 2.10078 R11 3.46637 0.00062 0.00745 0.00494 0.01230 3.47867 R12 2.05851 -0.00014 0.00010 -0.00054 -0.00045 2.05807 R13 2.63968 -0.00062 -0.00009 -0.00153 -0.00157 2.63811 R14 2.63845 -0.00044 -0.00034 -0.00133 -0.00158 2.63687 R15 2.05698 -0.00020 0.00016 -0.00073 -0.00057 2.05641 R16 2.64615 -0.00090 0.00111 -0.00181 -0.00056 2.64559 R17 2.05831 0.00002 0.00002 0.00008 0.00011 2.05842 R18 2.05654 0.00003 0.00005 0.00014 0.00019 2.05673 R19 3.22372 -0.00298 -0.00238 -0.00909 -0.01182 3.21190 R20 2.76811 -0.00624 -0.00651 -0.01140 -0.01790 2.75021 A1 1.94536 -0.00010 -0.00205 -0.00513 -0.00683 1.93853 A2 1.95056 0.00024 0.00742 0.01255 0.01797 1.96853 A3 1.97606 -0.00022 0.00214 -0.00166 0.00095 1.97701 A4 1.89957 -0.00042 -0.00577 -0.00986 -0.01516 1.88440 A5 1.89959 0.00027 -0.00222 0.00152 -0.00084 1.89874 A6 1.78507 0.00026 0.00030 0.00273 0.00374 1.78881 A7 2.07146 0.00020 0.00078 0.00174 0.00161 2.07307 A8 2.11666 -0.00052 0.00061 -0.00159 -0.00027 2.11639 A9 2.09504 0.00033 -0.00139 -0.00010 -0.00132 2.09372 A10 2.08345 0.00010 -0.00224 -0.00587 -0.00903 2.07442 A11 2.08611 0.00023 -0.00016 0.00235 0.00216 2.08827 A12 2.11363 -0.00032 0.00257 0.00352 0.00659 2.12022 A13 1.93424 0.00054 -0.00040 0.00633 0.00590 1.94014 A14 1.95059 -0.00053 0.00110 -0.00152 0.00007 1.95067 A15 1.94804 -0.00014 -0.00219 -0.01489 -0.01842 1.92962 A16 1.84960 -0.00002 -0.00197 0.00180 -0.00019 1.84941 A17 1.90433 -0.00046 -0.00766 -0.00556 -0.01327 1.89106 A18 1.87324 0.00060 0.01135 0.01481 0.02695 1.90019 A19 2.09575 -0.00012 0.00040 -0.00084 -0.00035 2.09539 A20 2.09546 -0.00004 -0.00022 -0.00040 -0.00079 2.09467 A21 2.09198 0.00015 -0.00018 0.00124 0.00115 2.09312 A22 2.09521 0.00004 -0.00063 -0.00113 -0.00189 2.09332 A23 2.09610 -0.00020 0.00090 -0.00078 0.00018 2.09628 A24 2.09185 0.00016 -0.00023 0.00191 0.00174 2.09358 A25 2.09970 -0.00024 0.00101 -0.00045 0.00063 2.10034 A26 2.09092 0.00019 -0.00068 0.00072 0.00000 2.09093 A27 2.09255 0.00006 -0.00032 -0.00027 -0.00063 2.09191 A28 2.09474 -0.00031 0.00137 -0.00022 0.00120 2.09594 A29 2.09388 0.00020 -0.00080 0.00049 -0.00034 2.09355 A30 2.09453 0.00011 -0.00056 -0.00026 -0.00084 2.09369 A31 2.09391 0.00087 0.00355 0.01214 0.01176 2.10567 A32 1.77920 -0.00093 0.00296 -0.00735 -0.00798 1.77122 A33 1.87616 -0.00075 0.00009 0.00246 0.00317 1.87934 A34 1.89049 0.00062 0.00423 0.01259 0.01755 1.90804 D1 -1.24052 0.00020 0.00307 0.00997 0.01310 -1.22743 D2 1.90841 0.00017 0.00236 0.00142 0.00408 1.91249 D3 0.88941 -0.00024 -0.00053 0.00251 0.00132 0.89073 D4 -2.24484 -0.00027 -0.00123 -0.00604 -0.00770 -2.25254 D5 2.89406 0.00010 0.00597 0.01315 0.01872 2.91278 D6 -0.24019 0.00006 0.00527 0.00460 0.00970 -0.23049 D7 -0.90068 0.00082 0.02856 0.08596 0.11511 -0.78558 D8 1.25534 0.00055 0.02695 0.08094 0.10768 1.36302 D9 -3.01986 0.00081 0.02224 0.08002 0.10247 -2.91739 D10 0.01439 -0.00018 -0.01289 -0.02663 -0.03925 -0.02486 D11 -3.12746 -0.00018 0.00027 -0.01455 -0.01401 -3.14147 D12 -3.13444 -0.00015 -0.01218 -0.01820 -0.03035 3.11839 D13 0.00688 -0.00015 0.00097 -0.00612 -0.00511 0.00178 D14 0.00103 0.00014 0.00110 0.01293 0.01383 0.01485 D15 3.13997 0.00011 0.00224 0.01192 0.01395 -3.12927 D16 -3.13313 0.00010 0.00038 0.00426 0.00469 -3.12843 D17 0.00582 0.00008 0.00151 0.00325 0.00481 0.01063 D18 1.33281 -0.00042 -0.00688 -0.03385 -0.04066 1.29215 D19 -2.89159 -0.00043 -0.00890 -0.02843 -0.03697 -2.92856 D20 -0.79358 -0.00012 0.00482 -0.02085 -0.01530 -0.80888 D21 -1.80851 -0.00042 -0.02020 -0.04613 -0.06639 -1.87490 D22 0.25027 -0.00043 -0.02222 -0.04070 -0.06270 0.18758 D23 2.34828 -0.00012 -0.00850 -0.03313 -0.04102 2.30726 D24 -0.01284 0.00011 -0.00344 0.00370 0.00014 -0.01270 D25 3.12045 0.00012 0.00023 0.00445 0.00458 3.12503 D26 3.12848 0.00011 0.00986 0.01599 0.02607 -3.12864 D27 -0.02141 0.00011 0.01354 0.01674 0.03050 0.00909 D28 0.67376 0.00044 0.01938 0.08574 0.10467 0.77842 D29 -1.31235 0.00044 0.01337 0.07405 0.08749 -1.22486 D30 -1.46981 0.00016 0.02684 0.09153 0.11811 -1.35170 D31 2.82727 0.00016 0.02083 0.07984 0.10093 2.92820 D32 2.81660 0.00010 0.02691 0.08447 0.11108 2.92768 D33 0.83050 0.00010 0.02090 0.07278 0.09390 0.92439 D34 -0.01260 0.00004 -0.00154 0.00210 0.00047 -0.01213 D35 3.13690 0.00001 -0.00264 0.00034 -0.00232 3.13458 D36 3.12635 0.00001 -0.00040 0.00109 0.00058 3.12693 D37 -0.00733 -0.00001 -0.00150 -0.00067 -0.00221 -0.00954 D38 0.00614 -0.00001 0.00345 0.00161 0.00515 0.01129 D39 -3.14064 -0.00002 0.00488 0.00102 0.00593 -3.13471 D40 -3.12717 -0.00001 -0.00023 0.00087 0.00073 -3.12644 D41 0.00924 -0.00002 0.00120 0.00028 0.00151 0.01074 D42 0.00664 -0.00007 -0.00094 -0.00455 -0.00548 0.00116 D43 3.14032 -0.00005 0.00016 -0.00279 -0.00269 3.13763 D44 -3.12977 -0.00006 -0.00237 -0.00396 -0.00626 -3.13603 D45 0.00391 -0.00004 -0.00127 -0.00220 -0.00347 0.00045 D46 0.14279 -0.00104 -0.03438 -0.11721 -0.15134 -0.00855 D47 2.11824 -0.00207 -0.03144 -0.11310 -0.14491 1.97333 Item Value Threshold Converged? Maximum Force 0.006241 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.278255 0.001800 NO RMS Displacement 0.044728 0.001200 NO Predicted change in Energy=-6.407561D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411273 1.591122 0.455079 2 6 0 -0.800272 0.726781 0.239649 3 6 0 -0.639061 -0.675034 0.214771 4 6 0 0.727015 -1.243567 0.370421 5 1 0 -2.195700 2.369427 0.074128 6 1 0 0.784670 1.501569 1.494046 7 6 0 -2.071321 1.287491 0.067471 8 6 0 -1.757506 -1.499125 0.014821 9 1 0 1.074981 -1.165957 1.417787 10 6 0 -3.022075 -0.930707 -0.142733 11 6 0 -3.180608 0.460020 -0.116023 12 1 0 -1.639483 -2.580316 -0.021111 13 1 0 -3.889456 -1.572632 -0.291345 14 1 0 -4.169299 0.896897 -0.243247 15 8 0 1.487279 1.267349 -0.429957 16 1 0 0.230413 2.664426 0.230991 17 1 0 0.754157 -2.326028 0.118647 18 16 0 1.924892 -0.351680 -0.705818 19 8 0 1.625528 -0.702966 -2.086042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503775 0.000000 3 C 2.509265 1.411273 0.000000 4 C 2.853475 2.496393 1.487825 0.000000 5 H 2.747216 2.161690 3.422228 4.656585 0.000000 6 H 1.107653 2.164682 2.898474 2.966753 3.413495 7 C 2.530950 1.399860 2.434044 3.785330 1.089082 8 C 3.800928 2.433413 1.403576 2.522818 3.893742 9 H 2.994795 2.913252 2.150859 1.106380 5.000171 10 C 4.301729 2.798193 2.423207 3.796957 3.408930 11 C 3.808826 2.421500 2.803076 4.290496 2.156858 12 H 4.672606 3.421865 2.164852 2.745999 4.981807 13 H 5.390989 3.887455 3.409824 4.675257 4.306066 14 H 4.685216 3.407708 3.891443 5.378854 2.482774 15 O 1.430353 2.444070 2.951246 2.742865 3.877243 16 H 1.111265 2.194734 3.450832 3.941886 2.449011 17 H 3.946494 3.427905 2.162424 1.111687 5.545353 18 S 2.722720 3.079530 2.743337 1.840832 4.999202 19 O 3.632431 3.652057 3.228449 2.670915 5.357958 6 7 8 9 10 6 H 0.000000 7 C 3.199630 0.000000 8 C 4.201776 2.804724 0.000000 9 H 2.684360 4.212123 3.178411 0.000000 10 C 4.804822 2.422502 1.395369 4.390493 0.000000 11 C 4.404608 1.396028 2.424992 4.806913 1.399988 12 H 4.983372 3.892847 1.088207 3.382182 2.155821 13 H 5.872459 3.408029 2.155076 5.266132 1.089268 14 H 5.284470 2.156530 3.409438 5.875106 2.160176 15 O 2.061627 3.593255 4.287172 3.083039 5.024761 16 H 1.804091 2.687131 4.618843 4.098001 4.862440 17 H 4.067327 4.587316 2.646319 1.771004 4.034249 18 S 3.094194 4.388004 3.923774 2.427981 5.012466 19 O 4.287662 4.718711 4.061086 3.576909 5.042670 11 12 13 14 15 11 C 0.000000 12 H 3.409944 0.000000 13 H 2.159833 2.480087 0.000000 14 H 1.088374 4.305848 2.485799 0.000000 15 O 4.747579 4.974769 6.082269 5.671771 0.000000 16 H 4.076137 5.573813 5.932859 4.765137 1.992082 17 H 4.826957 2.411163 4.722165 5.895645 3.708206 18 S 5.203157 4.259156 5.955598 6.237955 1.699665 19 O 5.322824 4.295192 5.864495 6.287725 2.577571 16 17 18 19 16 H 0.000000 17 H 5.019120 0.000000 18 S 3.584099 2.438936 0.000000 19 O 4.319065 2.873024 1.455348 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 -0.433651 1.750748 -0.478974 2 6 0 0.711058 0.809385 -0.224385 3 6 0 0.532293 -0.565120 -0.489848 4 6 0 -0.791116 -1.035417 -0.980797 5 1 0 2.073645 2.331732 0.481815 6 1 0 -0.618704 1.868189 -1.564727 7 6 0 1.937933 1.273154 0.264801 8 6 0 1.588555 -1.460047 -0.258673 9 1 0 -0.947784 -0.753352 -2.039085 10 6 0 2.811720 -0.985761 0.216696 11 6 0 2.988049 0.378303 0.477856 12 1 0 1.453937 -2.523499 -0.446139 13 1 0 3.631985 -1.681397 0.389207 14 1 0 3.943571 0.740981 0.852021 15 8 0 -1.652584 1.318814 0.132208 16 1 0 -0.283189 2.756386 -0.030686 17 1 0 -0.874413 -2.143372 -0.944133 18 16 0 -2.150140 -0.302622 0.021564 19 8 0 -2.103148 -0.911962 1.342373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9742227 0.7696741 0.6383669 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 343.1157510065 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000138 -0.003721 -0.006718 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749305945978E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 -0.003086453 0.000354469 -0.001934395 2 6 0.002318190 -0.001273884 0.000619560 3 6 0.002176039 0.001625382 -0.001666567 4 6 -0.001814151 -0.000513344 0.000819917 5 1 -0.000001670 0.000098246 -0.000094291 6 1 0.000453586 0.000092377 0.000237839 7 6 0.001151570 0.000089252 0.000355772 8 6 0.001456139 0.000355895 0.000488524 9 1 -0.000142914 0.000037832 -0.000630892 10 6 -0.000928725 0.000717201 -0.000025365 11 6 -0.000745863 -0.000777906 0.000073931 12 1 0.000079365 0.000002176 -0.000023680 13 1 -0.000086378 0.000013652 -0.000119700 14 1 -0.000066375 -0.000010559 -0.000149651 15 8 0.000633290 -0.003637097 0.003806846 16 1 -0.000378153 -0.000886267 -0.000337160 17 1 0.000606520 0.002942796 0.000190900 18 16 -0.000327690 0.001725242 -0.000470742 19 8 -0.001296327 -0.000955464 -0.001140848 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806846 RMS 0.001241391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267014 RMS 0.000822530 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 4 5 DE= -9.62D-04 DEPred=-6.41D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 1.4270D+00 1.2196D+00 Trust test= 1.50D+00 RLast= 4.07D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.01264 0.01447 0.01672 0.01711 Eigenvalues --- 0.02078 0.02088 0.02105 0.02117 0.02118 Eigenvalues --- 0.02135 0.04506 0.06018 0.06603 0.07115 Eigenvalues --- 0.07368 0.09828 0.11646 0.12036 0.12205 Eigenvalues --- 0.15744 0.16000 0.16000 0.16002 0.16028 Eigenvalues --- 0.21342 0.22000 0.22455 0.22721 0.23790 Eigenvalues --- 0.24622 0.25475 0.31423 0.32376 0.32736 Eigenvalues --- 0.32931 0.33555 0.34885 0.34900 0.34992 Eigenvalues --- 0.35019 0.35519 0.36909 0.39287 0.41533 Eigenvalues --- 0.43425 0.45199 0.45835 0.47339 0.58401 Eigenvalues --- 0.95896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.91477685D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.49017 -1.49017 Iteration 1 RMS(Cart)= 0.07940235 RMS(Int)= 0.03738933 Iteration 2 RMS(Cart)= 0.04126860 RMS(Int)= 0.00537420 Iteration 3 RMS(Cart)= 0.00165841 RMS(Int)= 0.00513630 Iteration 4 RMS(Cart)= 0.00000476 RMS(Int)= 0.00513630 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00513630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84172 -0.00327 -0.00374 -0.00276 -0.00476 2.83696 R2 2.09316 0.00037 0.00132 0.00347 0.00480 2.09796 R3 2.70297 -0.00107 0.00523 0.00369 0.00838 2.71136 R4 2.09999 -0.00073 0.00093 -0.00205 -0.00112 2.09887 R5 2.66692 -0.00261 0.00520 0.00083 0.00749 2.67441 R6 2.64535 -0.00031 -0.00429 0.00423 -0.00065 2.64470 R7 2.81158 -0.00237 -0.00054 -0.00311 -0.00288 2.80871 R8 2.65237 -0.00067 -0.00594 0.00273 -0.00385 2.64853 R9 2.09076 -0.00064 0.00509 -0.00198 0.00311 2.09386 R10 2.10078 -0.00289 0.00472 -0.01178 -0.00706 2.09373 R11 3.47867 -0.00156 0.01833 -0.00692 0.01003 3.48870 R12 2.05807 0.00010 -0.00066 0.00106 0.00040 2.05847 R13 2.63811 0.00069 -0.00234 0.00494 0.00324 2.64135 R14 2.63687 0.00096 -0.00236 0.00542 0.00366 2.64053 R15 2.05641 0.00001 -0.00085 0.00063 -0.00022 2.05619 R16 2.64559 -0.00070 -0.00083 0.00025 0.00064 2.64623 R17 2.05842 0.00008 0.00016 0.00053 0.00068 2.05910 R18 2.05673 0.00007 0.00028 0.00052 0.00080 2.05753 R19 3.21190 -0.00233 -0.01761 -0.01173 -0.03188 3.18002 R20 2.75021 0.00158 -0.02668 -0.00085 -0.02753 2.72268 A1 1.93853 0.00047 -0.01017 -0.00029 -0.00748 1.93105 A2 1.96853 -0.00097 0.02677 0.00913 0.02106 1.98959 A3 1.97701 -0.00019 0.00141 0.00002 0.00479 1.98180 A4 1.88440 -0.00014 -0.02260 -0.01425 -0.03362 1.85078 A5 1.89874 0.00017 -0.00126 0.00173 -0.00049 1.89825 A6 1.78881 0.00068 0.00557 0.00305 0.01450 1.80331 A7 2.07307 -0.00011 0.00240 0.00016 -0.00347 2.06960 A8 2.11639 -0.00038 -0.00040 0.00061 0.00553 2.12193 A9 2.09372 0.00049 -0.00197 -0.00078 -0.00219 2.09153 A10 2.07442 0.00065 -0.01345 -0.00599 -0.02745 2.04697 A11 2.08827 -0.00002 0.00322 0.00017 0.00424 2.09251 A12 2.12022 -0.00063 0.00982 0.00584 0.02173 2.14195 A13 1.94014 0.00031 0.00879 0.01300 0.02083 1.96097 A14 1.95067 0.00038 0.00011 0.01138 0.01682 1.96749 A15 1.92962 -0.00025 -0.02744 -0.02793 -0.06521 1.86441 A16 1.84941 0.00007 -0.00028 0.00377 0.00233 1.85174 A17 1.89106 0.00048 -0.01977 0.00545 -0.01435 1.87671 A18 1.90019 -0.00100 0.04016 -0.00459 0.04156 1.94175 A19 2.09539 -0.00006 -0.00053 0.00056 0.00068 2.09607 A20 2.09467 0.00013 -0.00118 0.00101 -0.00146 2.09321 A21 2.09312 -0.00007 0.00171 -0.00158 0.00078 2.09390 A22 2.09332 0.00034 -0.00282 0.00079 -0.00341 2.08991 A23 2.09628 -0.00024 0.00026 0.00003 0.00099 2.09726 A24 2.09358 -0.00009 0.00259 -0.00085 0.00242 2.09601 A25 2.10034 -0.00039 0.00094 -0.00044 0.00099 2.10133 A26 2.09093 0.00026 0.00001 0.00075 0.00051 2.09143 A27 2.09191 0.00012 -0.00094 -0.00033 -0.00152 2.09040 A28 2.09594 -0.00055 0.00178 -0.00070 0.00163 2.09757 A29 2.09355 0.00032 -0.00050 0.00074 -0.00004 2.09351 A30 2.09369 0.00022 -0.00126 -0.00006 -0.00159 2.09209 A31 2.10567 0.00173 0.01752 0.02694 0.01417 2.11984 A32 1.77122 -0.00162 -0.01189 -0.02313 -0.06310 1.70811 A33 1.87934 -0.00086 0.00473 -0.00096 0.00852 1.88786 A34 1.90804 0.00100 0.02615 0.02100 0.05179 1.95983 D1 -1.22743 0.00009 0.01951 -0.01649 0.00311 -1.22432 D2 1.91249 0.00010 0.00608 -0.02070 -0.01257 1.89992 D3 0.89073 -0.00043 0.00197 -0.02869 -0.03112 0.85961 D4 -2.25254 -0.00043 -0.01147 -0.03291 -0.04680 -2.29933 D5 2.91278 -0.00035 0.02790 -0.01856 0.00593 2.91871 D6 -0.23049 -0.00034 0.01446 -0.02277 -0.00975 -0.24024 D7 -0.78558 0.00046 0.17153 0.14417 0.31792 -0.46766 D8 1.36302 0.00032 0.16046 0.13968 0.29812 1.66114 D9 -2.91739 0.00077 0.15269 0.13741 0.29079 -2.62660 D10 -0.02486 -0.00010 -0.05850 -0.01635 -0.07271 -0.09757 D11 -3.14147 -0.00025 -0.02088 -0.01741 -0.03589 3.10582 D12 3.11839 -0.00010 -0.04523 -0.01219 -0.05732 3.06107 D13 0.00178 -0.00025 -0.00761 -0.01326 -0.02050 -0.01873 D14 0.01485 0.00013 0.02061 0.01315 0.03222 0.04708 D15 -3.12927 0.00013 0.02078 0.01146 0.03054 -3.09873 D16 -3.12843 0.00013 0.00700 0.00889 0.01635 -3.11208 D17 0.01063 0.00013 0.00717 0.00720 0.01467 0.02529 D18 1.29215 -0.00035 -0.06059 -0.05053 -0.11119 1.18096 D19 -2.92856 0.00018 -0.05509 -0.02977 -0.08237 -3.01093 D20 -0.80888 -0.00100 -0.02280 -0.04733 -0.06407 -0.87295 D21 -1.87490 -0.00019 -0.09893 -0.04954 -0.14942 -2.02432 D22 0.18758 0.00035 -0.09343 -0.02878 -0.12060 0.06698 D23 2.30726 -0.00084 -0.06113 -0.04633 -0.10230 2.20495 D24 -0.01270 0.00022 0.00021 0.01109 0.01047 -0.00223 D25 3.12503 0.00008 0.00682 0.00496 0.01110 3.13613 D26 -3.12864 0.00004 0.03884 0.01017 0.05010 -3.07853 D27 0.00909 -0.00009 0.04545 0.00405 0.05073 0.05982 D28 0.77842 0.00057 0.15597 0.13148 0.28061 1.05903 D29 -1.22486 0.00050 0.13037 0.11875 0.24820 -0.97666 D30 -1.35170 0.00002 0.17600 0.12933 0.30220 -1.04950 D31 2.92820 -0.00005 0.15041 0.11660 0.26979 -3.08519 D32 2.92768 0.00021 0.16552 0.12440 0.28536 -3.07015 D33 0.92439 0.00014 0.13992 0.11167 0.25295 1.17735 D34 -0.01213 0.00003 0.00070 0.00106 0.00114 -0.01099 D35 3.13458 0.00007 -0.00346 0.00564 0.00204 3.13662 D36 3.12693 0.00003 0.00087 -0.00063 -0.00054 3.12639 D37 -0.00954 0.00007 -0.00329 0.00395 0.00036 -0.00918 D38 0.01129 -0.00007 0.00767 -0.00289 0.00538 0.01667 D39 -3.13471 -0.00016 0.00883 -0.00746 0.00164 -3.13307 D40 -3.12644 0.00007 0.00109 0.00322 0.00475 -3.12169 D41 0.01074 -0.00002 0.00225 -0.00135 0.00101 0.01176 D42 0.00116 -0.00006 -0.00817 -0.00324 -0.01130 -0.01015 D43 3.13763 -0.00010 -0.00400 -0.00782 -0.01220 3.12543 D44 -3.13603 0.00003 -0.00933 0.00133 -0.00757 3.13959 D45 0.00045 -0.00001 -0.00516 -0.00325 -0.00847 -0.00802 D46 -0.00855 -0.00068 -0.22552 -0.17942 -0.39972 -0.40827 D47 1.97333 -0.00204 -0.21595 -0.18353 -0.40277 1.57056 Item Value Threshold Converged? Maximum Force 0.003267 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.781568 0.001800 NO RMS Displacement 0.116689 0.001200 NO Predicted change in Energy=-8.780971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431403 1.559752 0.513964 2 6 0 -0.776357 0.710030 0.243683 3 6 0 -0.627873 -0.697395 0.244482 4 6 0 0.749437 -1.237088 0.388862 5 1 0 -2.149105 2.360172 -0.014584 6 1 0 0.743433 1.469995 1.575617 7 6 0 -2.035042 1.277252 0.014309 8 6 0 -1.745328 -1.517765 0.038081 9 1 0 1.177313 -1.037588 1.391280 10 6 0 -3.001364 -0.940130 -0.164837 11 6 0 -3.146201 0.452568 -0.182949 12 1 0 -1.635373 -2.600271 0.032748 13 1 0 -3.872433 -1.576703 -0.317496 14 1 0 -4.126395 0.893565 -0.356804 15 8 0 1.580824 1.205725 -0.268414 16 1 0 0.280542 2.633997 0.275564 17 1 0 0.795929 -2.335062 0.247972 18 16 0 1.800076 -0.358440 -0.849026 19 8 0 1.211940 -0.545546 -2.150921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501254 0.000000 3 C 2.507868 1.415236 0.000000 4 C 2.817643 2.477981 1.486303 0.000000 5 H 2.753009 2.161969 3.424906 4.637305 0.000000 6 H 1.110192 2.159017 2.889633 2.955794 3.418761 7 C 2.532354 1.399515 2.435639 3.770347 1.089294 8 C 3.799439 2.438083 1.401539 2.534892 3.899257 9 H 2.841169 2.861463 2.165542 1.108025 4.958456 10 C 4.300474 2.800103 2.420728 3.803062 3.411879 11 C 3.809304 2.421665 2.801266 4.284612 2.159051 12 H 4.670003 3.426441 2.163522 2.769911 4.987200 13 H 5.389962 3.889699 3.408251 4.687853 4.308202 14 H 4.687810 3.408376 3.890033 5.373029 2.485503 15 O 1.434788 2.462571 2.960282 2.662809 3.912742 16 H 1.110673 2.195381 3.453166 3.901025 2.462184 17 H 3.920869 3.427052 2.170064 1.107953 5.548638 18 S 2.722217 2.995604 2.684322 1.846139 4.866536 19 O 3.484700 3.356177 3.024223 2.672572 4.929885 6 7 8 9 10 6 H 0.000000 7 C 3.192922 0.000000 8 C 4.181466 2.810092 0.000000 9 H 2.551510 4.192106 3.256308 0.000000 10 C 4.781358 2.425418 1.397307 4.460083 0.000000 11 C 4.388275 1.397744 2.427656 4.836479 1.400326 12 H 4.960467 3.898110 1.088090 3.492677 2.158945 13 H 5.845722 3.410448 2.157426 5.358217 1.089629 14 H 5.270839 2.158401 3.411734 5.908846 2.159857 15 O 2.042428 3.627608 4.309829 2.819550 5.060818 16 H 1.805354 2.696468 4.625761 3.940756 4.872293 17 H 4.030367 4.595412 2.677688 1.770889 4.066409 18 S 3.215363 4.257812 3.834172 2.422405 4.884701 19 O 4.262510 4.307402 3.805571 3.576380 4.674630 11 12 13 14 15 11 C 0.000000 12 H 3.413057 0.000000 13 H 2.159504 2.484915 0.000000 14 H 1.088799 4.308577 2.483599 0.000000 15 O 4.787412 4.992017 6.122281 5.716433 0.000000 16 H 4.087961 5.579180 5.943813 4.780176 2.006640 17 H 4.847366 2.455175 4.763241 5.917690 3.663317 18 S 5.056386 4.195907 5.826152 6.077240 1.682793 19 O 4.884930 4.134912 5.502325 5.812720 2.597472 16 17 18 19 16 H 0.000000 17 H 4.995791 0.000000 18 S 3.539543 2.473611 0.000000 19 O 4.106681 3.021609 1.440779 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 -0.533876 1.738070 -0.507408 2 6 0 0.628259 0.827496 -0.235265 3 6 0 0.507602 -0.542481 -0.569180 4 6 0 -0.817134 -1.011713 -1.052907 5 1 0 1.909528 2.355050 0.600821 6 1 0 -0.665342 1.889156 -1.599386 7 6 0 1.821525 1.307142 0.316731 8 6 0 1.590648 -1.408735 -0.366880 9 1 0 -1.077864 -0.589306 -2.043519 10 6 0 2.785464 -0.913080 0.161522 11 6 0 2.899945 0.438801 0.508257 12 1 0 1.501059 -2.463822 -0.617289 13 1 0 3.631012 -1.583687 0.311939 14 1 0 3.829991 0.812662 0.933376 15 8 0 -1.789684 1.242456 -0.021683 16 1 0 -0.443883 2.730880 -0.017690 17 1 0 -0.866151 -2.112797 -1.165910 18 16 0 -2.072910 -0.406624 0.157517 19 8 0 -1.703614 -0.885599 1.465205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9271659 0.8063511 0.6780799 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 345.2560452379 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.001210 -0.014018 -0.019083 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.757624774295E-01 A.U. after 18 cycles NFock= 17 Conv=0.79D-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 -0.002201028 0.002864932 -0.000120936 2 6 0.000263751 -0.002436295 0.000801406 3 6 0.001783749 0.003751036 -0.000835143 4 6 -0.001501376 -0.002834175 0.000575553 5 1 -0.000101298 -0.000136433 0.000108791 6 1 0.000053139 0.000499774 0.000100985 7 6 0.001198609 -0.000607217 0.000629253 8 6 0.000942514 0.000806116 0.000880945 9 1 -0.001479930 -0.000916849 -0.000901496 10 6 -0.000283343 0.001255205 0.000044712 11 6 -0.000101214 -0.001232427 0.000093643 12 1 0.000000436 0.000161648 -0.000199931 13 1 0.000253347 0.000046823 -0.000102981 14 1 0.000267533 -0.000010837 -0.000011955 15 8 -0.000750584 -0.001550381 0.000813254 16 1 -0.000380030 -0.001371589 -0.000707939 17 1 0.000720553 0.003390752 -0.001018412 18 16 0.007662300 0.000732546 0.012737861 19 8 -0.006347128 -0.002412631 -0.012887610 ------------------------------------------------------------------- Cartesian Forces: Max 0.012887610 RMS 0.003000765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014549567 RMS 0.001671373 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.32D-04 DEPred=-8.78D-04 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 2.0512D+00 3.2285D+00 Trust test= 9.47D-01 RLast= 1.08D+00 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.01275 0.01488 0.01667 0.01724 Eigenvalues --- 0.02077 0.02089 0.02105 0.02117 0.02119 Eigenvalues --- 0.02135 0.04577 0.05957 0.06620 0.07172 Eigenvalues --- 0.07755 0.09261 0.11066 0.12237 0.12268 Eigenvalues --- 0.15325 0.15999 0.16000 0.16003 0.16028 Eigenvalues --- 0.21151 0.21999 0.22557 0.22897 0.23332 Eigenvalues --- 0.24592 0.25119 0.31328 0.32412 0.32739 Eigenvalues --- 0.32931 0.33496 0.34884 0.34902 0.34995 Eigenvalues --- 0.35017 0.35785 0.36718 0.39399 0.41550 Eigenvalues --- 0.43456 0.45152 0.45837 0.47262 0.57583 Eigenvalues --- 1.00143 RFO step: Lambda=-5.80214975D-04 EMin= 2.61591957D-03 Quartic linear search produced a step of -0.25501. Iteration 1 RMS(Cart)= 0.02956077 RMS(Int)= 0.00107751 Iteration 2 RMS(Cart)= 0.00051268 RMS(Int)= 0.00099361 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00099361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83696 -0.00170 0.00121 -0.00392 -0.00313 2.83383 R2 2.09796 0.00007 -0.00122 0.00081 -0.00041 2.09755 R3 2.71136 0.00089 -0.00214 0.00347 0.00155 2.71290 R4 2.09887 -0.00112 0.00029 -0.00250 -0.00222 2.09665 R5 2.67441 -0.00275 -0.00191 -0.00112 -0.00339 2.67102 R6 2.64470 -0.00125 0.00017 -0.00219 -0.00192 2.64279 R7 2.80871 -0.00172 0.00073 -0.00259 -0.00202 2.80669 R8 2.64853 -0.00122 0.00098 -0.00261 -0.00150 2.64702 R9 2.09386 -0.00155 -0.00079 -0.00237 -0.00317 2.09070 R10 2.09373 -0.00320 0.00180 -0.00715 -0.00535 2.08838 R11 3.48870 -0.00083 -0.00256 0.00042 -0.00193 3.48676 R12 2.05847 -0.00013 -0.00010 -0.00030 -0.00040 2.05806 R13 2.64135 -0.00035 -0.00083 -0.00075 -0.00170 2.63965 R14 2.64053 -0.00027 -0.00093 -0.00057 -0.00161 2.63891 R15 2.05619 -0.00016 0.00006 -0.00045 -0.00039 2.05580 R16 2.64623 -0.00176 -0.00016 -0.00329 -0.00369 2.64255 R17 2.05910 -0.00022 -0.00017 -0.00038 -0.00056 2.05854 R18 2.05753 -0.00024 -0.00020 -0.00041 -0.00062 2.05691 R19 3.18002 0.00092 0.00813 -0.00431 0.00443 3.18445 R20 2.72268 0.01455 0.00702 0.00666 0.01368 2.73636 A1 1.93105 0.00060 0.00191 0.00062 0.00194 1.93299 A2 1.98959 -0.00143 -0.00537 0.00489 0.00231 1.99190 A3 1.98180 -0.00031 -0.00122 -0.00368 -0.00549 1.97630 A4 1.85078 -0.00007 0.00857 -0.00637 0.00166 1.85244 A5 1.89825 0.00017 0.00013 0.00169 0.00198 1.90023 A6 1.80331 0.00110 -0.00370 0.00270 -0.00218 1.80112 A7 2.06960 0.00060 0.00089 0.00792 0.00978 2.07938 A8 2.12193 -0.00087 -0.00141 -0.00697 -0.00934 2.11259 A9 2.09153 0.00028 0.00056 -0.00080 -0.00032 2.09121 A10 2.04697 0.00153 0.00700 0.00745 0.01585 2.06283 A11 2.09251 -0.00019 -0.00108 -0.00141 -0.00265 2.08986 A12 2.14195 -0.00134 -0.00554 -0.00606 -0.01272 2.12923 A13 1.96097 -0.00130 -0.00531 -0.00148 -0.00660 1.95437 A14 1.96749 0.00138 -0.00429 0.00502 -0.00032 1.96717 A15 1.86441 0.00008 0.01663 -0.00488 0.01366 1.87807 A16 1.85174 0.00013 -0.00060 0.00030 -0.00002 1.85173 A17 1.87671 0.00119 0.00366 0.00274 0.00632 1.88303 A18 1.94175 -0.00153 -0.01060 -0.00171 -0.01339 1.92837 A19 2.09607 -0.00003 -0.00017 -0.00062 -0.00091 2.09516 A20 2.09321 0.00025 0.00037 0.00194 0.00255 2.09575 A21 2.09390 -0.00022 -0.00020 -0.00133 -0.00165 2.09226 A22 2.08991 0.00040 0.00087 0.00221 0.00334 2.09325 A23 2.09726 -0.00018 -0.00025 -0.00117 -0.00155 2.09571 A24 2.09601 -0.00022 -0.00062 -0.00105 -0.00179 2.09421 A25 2.10133 -0.00032 -0.00025 -0.00087 -0.00122 2.10011 A26 2.09143 0.00006 -0.00013 0.00009 0.00001 2.09144 A27 2.09040 0.00026 0.00039 0.00076 0.00120 2.09160 A28 2.09757 -0.00042 -0.00042 -0.00113 -0.00166 2.09591 A29 2.09351 0.00011 0.00001 0.00021 0.00027 2.09378 A30 2.09209 0.00031 0.00041 0.00091 0.00137 2.09346 A31 2.11984 0.00145 -0.00361 0.01302 0.01547 2.13530 A32 1.70811 -0.00094 0.01609 -0.01075 0.01077 1.71888 A33 1.88786 -0.00105 -0.00217 -0.00737 -0.01068 1.87718 A34 1.95983 -0.00007 -0.01321 0.00411 -0.00993 1.94990 D1 -1.22432 -0.00058 -0.00079 -0.04670 -0.04748 -1.27180 D2 1.89992 -0.00023 0.00321 -0.03655 -0.03367 1.86625 D3 0.85961 -0.00122 0.00794 -0.05113 -0.04233 0.81728 D4 -2.29933 -0.00087 0.01193 -0.04098 -0.02852 -2.32785 D5 2.91871 -0.00104 -0.00151 -0.04672 -0.04755 2.87116 D6 -0.24024 -0.00069 0.00249 -0.03657 -0.03374 -0.27398 D7 -0.46766 0.00039 -0.08107 0.08223 0.00091 -0.46674 D8 1.66114 0.00021 -0.07602 0.08154 0.00597 1.66710 D9 -2.62660 0.00084 -0.07415 0.08208 0.00789 -2.61871 D10 -0.09757 0.00027 0.01854 0.00610 0.02444 -0.07313 D11 3.10582 0.00024 0.00915 0.00676 0.01562 3.12144 D12 3.06107 -0.00007 0.01462 -0.00380 0.01089 3.07196 D13 -0.01873 -0.00009 0.00523 -0.00314 0.00207 -0.01665 D14 0.04708 -0.00028 -0.00822 -0.00598 -0.01390 0.03317 D15 -3.09873 -0.00027 -0.00779 -0.00733 -0.01480 -3.11353 D16 -3.11208 0.00008 -0.00417 0.00438 0.00010 -3.11199 D17 0.02529 0.00009 -0.00374 0.00303 -0.00080 0.02449 D18 1.18096 0.00037 0.02835 0.00086 0.02928 1.21024 D19 -3.01093 0.00060 0.02100 0.00376 0.02432 -2.98661 D20 -0.87295 -0.00040 0.01634 0.00139 0.01676 -0.85619 D21 -2.02432 0.00045 0.03810 0.00037 0.03873 -1.98559 D22 0.06698 0.00068 0.03075 0.00328 0.03376 0.10074 D23 2.20495 -0.00032 0.02609 0.00091 0.02621 2.23116 D24 -0.00223 0.00008 -0.00267 0.00189 -0.00066 -0.00289 D25 3.13613 -0.00006 -0.00283 0.00033 -0.00240 3.13373 D26 -3.07853 -0.00006 -0.01278 0.00208 -0.01090 -3.08943 D27 0.05982 -0.00020 -0.01294 0.00052 -0.01263 0.04720 D28 1.05903 -0.00164 -0.07156 0.01805 -0.05219 1.00684 D29 -0.97666 -0.00081 -0.06329 0.02058 -0.04251 -1.01917 D30 -1.04950 -0.00079 -0.07706 0.02100 -0.05547 -1.10497 D31 -3.08519 0.00004 -0.06880 0.02352 -0.04579 -3.13098 D32 -3.07015 -0.00082 -0.07277 0.01996 -0.05190 -3.12204 D33 1.17735 0.00000 -0.06450 0.02249 -0.04221 1.13513 D34 -0.01099 -0.00005 -0.00029 -0.00162 -0.00180 -0.01279 D35 3.13662 0.00004 -0.00052 0.00164 0.00115 3.13777 D36 3.12639 -0.00004 0.00014 -0.00297 -0.00270 3.12370 D37 -0.00918 0.00005 -0.00009 0.00029 0.00025 -0.00893 D38 0.01667 -0.00005 -0.00137 -0.00048 -0.00196 0.01471 D39 -3.13307 -0.00012 -0.00042 -0.00204 -0.00250 -3.13556 D40 -3.12169 0.00009 -0.00121 0.00107 -0.00023 -3.12192 D41 0.01176 0.00001 -0.00026 -0.00048 -0.00077 0.01099 D42 -0.01015 0.00004 0.00288 0.00035 0.00322 -0.00692 D43 3.12543 -0.00005 0.00311 -0.00291 0.00027 3.12570 D44 3.13959 0.00012 0.00193 0.00191 0.00376 -3.13984 D45 -0.00802 0.00003 0.00216 -0.00135 0.00082 -0.00721 D46 -0.40827 0.00086 0.10193 -0.06457 0.03650 -0.37177 D47 1.57056 -0.00082 0.10271 -0.07699 0.02658 1.59714 Item Value Threshold Converged? Maximum Force 0.014550 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.138027 0.001800 NO RMS Displacement 0.029559 0.001200 NO Predicted change in Energy=-4.307749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422342 1.575857 0.498061 2 6 0 -0.778507 0.712795 0.249295 3 6 0 -0.625896 -0.692345 0.238601 4 6 0 0.742984 -1.250556 0.381763 5 1 0 -2.156755 2.359546 0.013378 6 1 0 0.729242 1.525097 1.563556 7 6 0 -2.039828 1.276946 0.033401 8 6 0 -1.743417 -1.511114 0.031608 9 1 0 1.151583 -1.089760 1.397243 10 6 0 -3.002013 -0.937109 -0.159536 11 6 0 -3.150793 0.453325 -0.163018 12 1 0 -1.631003 -2.593044 0.015022 13 1 0 -3.870864 -1.575588 -0.314747 14 1 0 -4.132252 0.894356 -0.327341 15 8 0 1.578927 1.207139 -0.268310 16 1 0 0.262836 2.638220 0.220699 17 1 0 0.779648 -2.340973 0.205861 18 16 0 1.834210 -0.366340 -0.814830 19 8 0 1.284981 -0.569382 -2.139174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499600 0.000000 3 C 2.512143 1.413444 0.000000 4 C 2.846919 2.487414 1.485237 0.000000 5 H 2.738764 2.160328 3.421739 4.645109 0.000000 6 H 1.109975 2.158802 2.917011 3.016799 3.380582 7 C 2.523398 1.398502 2.432985 3.775403 1.089081 8 C 3.799669 2.433970 1.400743 2.524419 3.892710 9 H 2.906171 2.879624 2.158662 1.106349 4.975730 10 C 4.298098 2.798804 2.421643 3.796875 3.407682 11 C 3.803209 2.421790 2.801600 4.285032 2.157060 12 H 4.672183 3.422018 2.161685 2.751833 4.980419 13 H 5.387382 3.888124 3.408244 4.677431 4.304778 14 H 4.678681 3.407796 3.890044 5.373211 2.483034 15 O 1.435606 2.463694 2.954022 2.676128 3.919530 16 H 1.109498 2.189172 3.447148 3.921615 2.444394 17 H 3.943933 3.428591 2.166703 1.105122 5.545665 18 S 2.736637 3.020461 2.695945 1.845115 4.903487 19 O 3.507307 3.406867 3.052930 2.666999 5.005762 6 7 8 9 10 6 H 0.000000 7 C 3.173437 0.000000 8 C 4.204698 2.803773 0.000000 9 H 2.653961 4.200769 3.228548 0.000000 10 C 4.791009 2.421789 1.396454 4.438381 0.000000 11 C 4.380003 1.396845 2.424378 4.829696 1.398375 12 H 4.992775 3.891568 1.087881 3.451548 2.156911 13 H 5.856897 3.407469 2.156420 5.328406 1.089333 14 H 5.254279 2.157486 3.409056 5.901678 2.158671 15 O 2.044209 3.631982 4.303118 2.869222 5.059115 16 H 1.805503 2.681494 4.612785 4.008985 4.856624 17 H 4.097850 4.590046 2.661745 1.767275 4.050347 18 S 3.233451 4.292791 3.850504 2.425404 4.913679 19 O 4.290209 4.379882 3.843221 3.576986 4.736297 11 12 13 14 15 11 C 0.000000 12 H 3.409080 0.000000 13 H 2.158242 2.482125 0.000000 14 H 1.088472 4.305278 2.483768 0.000000 15 O 4.790572 4.982501 6.119309 5.720042 0.000000 16 H 4.071102 5.567320 5.927086 4.760064 2.004799 17 H 4.836584 2.431295 4.741741 5.905795 3.667804 18 S 5.093817 4.201734 5.853224 6.117652 1.685138 19 O 4.962581 4.151955 5.560910 5.896752 2.596644 16 17 18 19 16 H 0.000000 17 H 5.005964 0.000000 18 S 3.545267 2.460303 0.000000 19 O 4.111263 2.982128 1.448021 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 -0.504771 1.752612 -0.484144 2 6 0 0.646753 0.825316 -0.233318 3 6 0 0.508871 -0.544970 -0.551327 4 6 0 -0.811358 -1.023661 -1.034833 5 1 0 1.949659 2.346714 0.575879 6 1 0 -0.629672 1.939524 -1.571115 7 6 0 1.848770 1.297011 0.303772 8 6 0 1.584725 -1.417891 -0.344862 9 1 0 -1.047018 -0.638265 -2.044755 10 6 0 2.788070 -0.931196 0.170085 11 6 0 2.919968 0.421790 0.497935 12 1 0 1.482191 -2.474908 -0.580846 13 1 0 3.625496 -1.610506 0.324690 14 1 0 3.855870 0.791618 0.912767 15 8 0 -1.768864 1.258374 -0.016423 16 1 0 -0.404487 2.726263 0.038286 17 1 0 -0.865607 -2.125099 -1.106845 18 16 0 -2.095368 -0.388504 0.128070 19 8 0 -1.771975 -0.885042 1.449293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9349466 0.7994659 0.6693875 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 344.8413490126 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000183 0.002785 0.004453 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763573769201E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000456271 0.001030496 -0.000454639 2 6 0.001432992 -0.002576548 -0.000312450 3 6 0.001596183 0.002951919 -0.000850159 4 6 0.000164343 -0.000276620 0.000717992 5 1 -0.000162484 0.000164732 0.000121964 6 1 0.000344651 0.000217247 -0.000067508 7 6 0.000219276 0.000611295 0.000529421 8 6 0.000233715 -0.000567155 0.000631760 9 1 -0.000731490 -0.000392591 -0.000240109 10 6 -0.000860479 -0.000110998 -0.000033336 11 6 -0.000863816 -0.000081481 -0.000126237 12 1 -0.000032983 -0.000193309 -0.000159957 13 1 0.000035464 -0.000098613 -0.000088162 14 1 0.000007686 0.000095442 0.000017329 15 8 -0.000234929 -0.002077747 0.001546995 16 1 -0.000094343 -0.000480405 -0.000653623 17 1 0.000493776 0.001423747 -0.000824149 18 16 0.002008050 0.002021139 0.007622640 19 8 -0.003099342 -0.001660551 -0.007377771 ------------------------------------------------------------------- Cartesian Forces: Max 0.007622640 RMS 0.001728742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008156038 RMS 0.000934521 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -5.95D-04 DEPred=-4.31D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 3.4497D+00 5.5713D-01 Trust test= 1.38D+00 RLast= 1.86D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00814 0.01482 0.01649 0.01684 Eigenvalues --- 0.02073 0.02087 0.02106 0.02117 0.02119 Eigenvalues --- 0.02135 0.04576 0.05952 0.06719 0.07093 Eigenvalues --- 0.07445 0.09379 0.11258 0.12263 0.12293 Eigenvalues --- 0.15336 0.15993 0.15999 0.16001 0.16018 Eigenvalues --- 0.21090 0.21999 0.22515 0.22810 0.23425 Eigenvalues --- 0.24599 0.25072 0.31374 0.32387 0.32737 Eigenvalues --- 0.32929 0.33321 0.34880 0.34906 0.34993 Eigenvalues --- 0.35013 0.36319 0.36900 0.39391 0.41530 Eigenvalues --- 0.43705 0.45611 0.45899 0.48041 0.56354 Eigenvalues --- 0.83067 RFO step: Lambda=-3.97760975D-04 EMin= 3.07464066D-03 Quartic linear search produced a step of 0.72564. Iteration 1 RMS(Cart)= 0.03324127 RMS(Int)= 0.00091004 Iteration 2 RMS(Cart)= 0.00106443 RMS(Int)= 0.00028361 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00028361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83383 -0.00045 -0.00227 0.00041 -0.00204 2.83180 R2 2.09755 0.00002 -0.00030 0.00042 0.00012 2.09767 R3 2.71290 -0.00081 0.00112 -0.00189 -0.00077 2.71213 R4 2.09665 -0.00028 -0.00161 -0.00040 -0.00201 2.09464 R5 2.67102 -0.00198 -0.00246 -0.00248 -0.00509 2.66593 R6 2.64279 0.00081 -0.00139 0.00293 0.00148 2.64426 R7 2.80669 -0.00076 -0.00146 -0.00103 -0.00237 2.80432 R8 2.64702 0.00086 -0.00109 0.00284 0.00171 2.64873 R9 2.09070 -0.00055 -0.00230 -0.00062 -0.00292 2.08778 R10 2.08838 -0.00126 -0.00388 -0.00279 -0.00667 2.08171 R11 3.48676 -0.00142 -0.00140 -0.00575 -0.00715 3.47961 R12 2.05806 0.00018 -0.00029 0.00078 0.00049 2.05855 R13 2.63965 0.00084 -0.00123 0.00256 0.00136 2.64102 R14 2.63891 0.00083 -0.00117 0.00234 0.00123 2.64015 R15 2.05580 0.00019 -0.00029 0.00083 0.00055 2.05634 R16 2.64255 0.00031 -0.00268 0.00165 -0.00092 2.64163 R17 2.05854 0.00004 -0.00041 0.00032 -0.00008 2.05846 R18 2.05691 0.00003 -0.00045 0.00030 -0.00015 2.05677 R19 3.18445 -0.00123 0.00321 -0.01155 -0.00823 3.17622 R20 2.73636 0.00816 0.00993 0.00597 0.01590 2.75226 A1 1.93299 0.00048 0.00141 0.00213 0.00374 1.93674 A2 1.99190 -0.00055 0.00168 0.00715 0.00752 1.99942 A3 1.97630 -0.00008 -0.00399 -0.00134 -0.00493 1.97138 A4 1.85244 -0.00033 0.00121 -0.01183 -0.01015 1.84229 A5 1.90023 0.00016 0.00144 0.00367 0.00502 1.90525 A6 1.80112 0.00031 -0.00158 -0.00059 -0.00181 1.79931 A7 2.07938 0.00008 0.00710 0.00639 0.01261 2.09199 A8 2.11259 -0.00032 -0.00678 -0.00549 -0.01163 2.10096 A9 2.09121 0.00024 -0.00023 -0.00095 -0.00101 2.09020 A10 2.06283 0.00032 0.01150 0.00287 0.01374 2.07657 A11 2.08986 0.00013 -0.00192 0.00049 -0.00142 2.08844 A12 2.12923 -0.00044 -0.00923 -0.00288 -0.01165 2.11758 A13 1.95437 -0.00046 -0.00479 0.00107 -0.00386 1.95051 A14 1.96717 0.00059 -0.00023 0.00179 0.00169 1.96886 A15 1.87807 -0.00005 0.00991 -0.00650 0.00330 1.88137 A16 1.85173 0.00016 -0.00001 0.00297 0.00298 1.85471 A17 1.88303 0.00068 0.00459 0.00466 0.00906 1.89209 A18 1.92837 -0.00092 -0.00971 -0.00375 -0.01320 1.91517 A19 2.09516 0.00007 -0.00066 0.00025 -0.00033 2.09484 A20 2.09575 0.00011 0.00185 0.00158 0.00327 2.09902 A21 2.09226 -0.00018 -0.00119 -0.00182 -0.00294 2.08932 A22 2.09325 0.00016 0.00242 0.00116 0.00347 2.09672 A23 2.09571 0.00000 -0.00113 0.00012 -0.00095 2.09476 A24 2.09421 -0.00016 -0.00130 -0.00128 -0.00252 2.09169 A25 2.10011 -0.00032 -0.00088 -0.00130 -0.00215 2.09796 A26 2.09144 0.00006 0.00001 -0.00023 -0.00024 2.09120 A27 2.09160 0.00026 0.00087 0.00156 0.00241 2.09401 A28 2.09591 -0.00032 -0.00121 -0.00083 -0.00203 2.09388 A29 2.09378 0.00006 0.00020 -0.00046 -0.00027 2.09350 A30 2.09346 0.00025 0.00100 0.00131 0.00230 2.09577 A31 2.13530 0.00068 0.01122 0.00817 0.01813 2.15344 A32 1.71888 -0.00039 0.00781 -0.00847 -0.00149 1.71739 A33 1.87718 -0.00031 -0.00775 -0.00198 -0.00958 1.86760 A34 1.94990 0.00046 -0.00721 0.01226 0.00517 1.95507 D1 -1.27180 -0.00004 -0.03445 -0.03772 -0.07201 -1.34381 D2 1.86625 -0.00005 -0.02443 -0.05221 -0.07636 1.78990 D3 0.81728 -0.00051 -0.03072 -0.04655 -0.07722 0.74006 D4 -2.32785 -0.00052 -0.02070 -0.06104 -0.08156 -2.40942 D5 2.87116 -0.00055 -0.03451 -0.04315 -0.07781 2.79335 D6 -0.27398 -0.00057 -0.02448 -0.05764 -0.08216 -0.35613 D7 -0.46674 0.00032 0.00066 0.08870 0.08964 -0.37711 D8 1.66710 0.00034 0.00433 0.08743 0.09178 1.75888 D9 -2.61871 0.00052 0.00573 0.08665 0.09267 -2.52603 D10 -0.07313 0.00022 0.01773 0.00143 0.01965 -0.05348 D11 3.12144 0.00007 0.01133 -0.00842 0.00317 3.12460 D12 3.07196 0.00023 0.00791 0.01575 0.02399 3.09595 D13 -0.01665 0.00008 0.00151 0.00590 0.00750 -0.00915 D14 0.03317 -0.00008 -0.01009 0.00502 -0.00518 0.02800 D15 -3.11353 -0.00006 -0.01074 0.00780 -0.00308 -3.11662 D16 -3.11199 -0.00010 0.00007 -0.00955 -0.00949 -3.12147 D17 0.02449 -0.00007 -0.00058 -0.00677 -0.00739 0.01710 D18 1.21024 0.00021 0.02125 0.00419 0.02548 1.23571 D19 -2.98661 0.00050 0.01765 0.01004 0.02776 -2.95885 D20 -0.85619 -0.00032 0.01216 0.00197 0.01454 -0.84165 D21 -1.98559 0.00039 0.02810 0.01439 0.04259 -1.94300 D22 0.10074 0.00067 0.02450 0.02024 0.04488 0.14562 D23 2.23116 -0.00014 0.01902 0.01217 0.03165 2.26281 D24 -0.00289 -0.00002 -0.00048 -0.00082 -0.00141 -0.00431 D25 3.13373 -0.00005 -0.00174 -0.00012 -0.00194 3.13179 D26 -3.08943 -0.00020 -0.00791 -0.01124 -0.01910 -3.10853 D27 0.04720 -0.00024 -0.00916 -0.01054 -0.01963 0.02757 D28 1.00684 -0.00013 -0.03787 0.02933 -0.00883 0.99800 D29 -1.01917 -0.00037 -0.03084 0.02012 -0.01082 -1.02999 D30 -1.10497 0.00007 -0.04025 0.02911 -0.01127 -1.11624 D31 -3.13098 -0.00017 -0.03322 0.01990 -0.01326 3.13895 D32 -3.12204 0.00000 -0.03766 0.02493 -0.01282 -3.13487 D33 1.13513 -0.00025 -0.03063 0.01572 -0.01481 1.12033 D34 -0.01279 0.00001 -0.00131 0.00259 0.00124 -0.01155 D35 3.13777 0.00002 0.00083 0.00023 0.00107 3.13884 D36 3.12370 0.00004 -0.00196 0.00537 0.00334 3.12703 D37 -0.00893 0.00005 0.00018 0.00302 0.00316 -0.00577 D38 0.01471 -0.00005 -0.00142 -0.00339 -0.00478 0.00993 D39 -3.13556 -0.00005 -0.00181 -0.00042 -0.00220 -3.13777 D40 -3.12192 -0.00002 -0.00017 -0.00409 -0.00425 -3.12618 D41 0.01099 -0.00001 -0.00056 -0.00111 -0.00168 0.00931 D42 -0.00692 0.00006 0.00234 0.00253 0.00490 -0.00202 D43 3.12570 0.00005 0.00020 0.00488 0.00506 3.13076 D44 -3.13984 0.00006 0.00273 -0.00043 0.00233 -3.13750 D45 -0.00721 0.00005 0.00059 0.00191 0.00249 -0.00471 D46 -0.37177 -0.00003 0.02648 -0.07657 -0.04994 -0.42171 D47 1.59714 -0.00042 0.01929 -0.07895 -0.05977 1.53737 Item Value Threshold Converged? Maximum Force 0.008156 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.165551 0.001800 NO RMS Displacement 0.033286 0.001200 NO Predicted change in Energy=-3.193214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416047 1.590874 0.480428 2 6 0 -0.774646 0.712590 0.242864 3 6 0 -0.620732 -0.689617 0.224566 4 6 0 0.738653 -1.265698 0.374245 5 1 0 -2.161842 2.357516 0.042803 6 1 0 0.692767 1.602674 1.555356 7 6 0 -2.041105 1.274902 0.048242 8 6 0 -1.740744 -1.507731 0.022383 9 1 0 1.126243 -1.139172 1.401065 10 6 0 -3.003500 -0.936824 -0.154860 11 6 0 -3.154927 0.452791 -0.143401 12 1 0 -1.627354 -2.589703 -0.001942 13 1 0 -3.870959 -1.577607 -0.308033 14 1 0 -4.138032 0.895622 -0.291751 15 8 0 1.603246 1.188098 -0.218228 16 1 0 0.261331 2.632051 0.133093 17 1 0 0.769976 -2.346508 0.163594 18 16 0 1.858394 -0.373917 -0.783944 19 8 0 1.322611 -0.563270 -2.124946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498522 0.000000 3 C 2.518137 1.410748 0.000000 4 C 2.876691 2.494185 1.483981 0.000000 5 H 2.724842 2.161046 3.419515 4.653000 0.000000 6 H 1.110038 2.160598 2.958188 3.102368 3.317589 7 C 2.514800 1.399283 2.430615 3.779946 1.089339 8 C 3.803012 2.431416 1.401648 2.515909 3.888171 9 H 2.967339 2.895484 2.153641 1.104805 4.988307 10 C 4.299552 2.801169 2.425420 3.793656 3.405898 11 C 3.799507 2.425374 2.804041 4.287323 2.156124 12 H 4.678182 3.419383 2.162156 2.737242 4.976209 13 H 5.388818 3.890456 3.411183 4.670259 4.304575 14 H 4.671110 3.410526 3.892425 5.375586 2.480805 15 O 1.435196 2.468417 2.944140 2.668269 3.951146 16 H 1.108435 2.183948 3.438006 3.934265 2.440346 17 H 3.965933 3.427860 2.164041 1.101592 5.544185 18 S 2.745798 3.027826 2.694963 1.841330 4.930166 19 O 3.500024 3.410694 3.051680 2.660896 5.037017 6 7 8 9 10 6 H 0.000000 7 C 3.138931 0.000000 8 C 4.236343 2.798916 0.000000 9 H 2.780184 4.205946 3.202533 0.000000 10 C 4.799613 2.420576 1.397105 4.417763 0.000000 11 C 4.360362 1.397567 2.423024 4.821633 1.397889 12 H 5.038270 3.887014 1.088170 3.413908 2.156194 13 H 5.866345 3.407654 2.156820 5.299554 1.089289 14 H 5.219995 2.157904 3.409072 5.892250 2.159574 15 O 2.036281 3.655111 4.302053 2.875035 5.073600 16 H 1.807923 2.673998 4.599821 4.071603 4.845504 17 H 4.187959 4.585858 2.650887 1.765197 4.040760 18 S 3.276877 4.314769 3.858691 2.428153 4.934636 19 O 4.316553 4.406383 3.858390 3.578125 4.768230 11 12 13 14 15 11 C 0.000000 12 H 3.407384 0.000000 13 H 2.159241 2.480281 0.000000 14 H 1.088394 4.305227 2.487660 0.000000 15 O 4.815235 4.975473 6.133850 5.749193 0.000000 16 H 4.061582 5.554465 5.915373 4.748693 2.002288 17 H 4.830651 2.415313 4.727782 5.899770 3.651516 18 S 5.121243 4.203769 5.873743 6.149074 1.680782 19 O 5.000725 4.161234 5.594929 5.942020 2.604154 16 17 18 19 16 H 0.000000 17 H 5.004568 0.000000 18 S 3.525253 2.444095 0.000000 19 O 4.054026 2.953432 1.456435 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 -0.491507 1.764235 -0.451024 2 6 0 0.650313 0.821716 -0.219784 3 6 0 0.504862 -0.547091 -0.528685 4 6 0 -0.807994 -1.038740 -1.015398 5 1 0 1.975234 2.345590 0.549965 6 1 0 -0.589192 2.013087 -1.528389 7 6 0 1.864250 1.292993 0.292317 8 6 0 1.582322 -1.421274 -0.329938 9 1 0 -1.023678 -0.684940 -2.039557 10 6 0 2.795384 -0.937790 0.166677 11 6 0 2.937349 0.417332 0.479056 12 1 0 1.473724 -2.479807 -0.557597 13 1 0 3.630491 -1.621102 0.315776 14 1 0 3.880086 0.789929 0.875314 15 8 0 -1.774074 1.255851 -0.055606 16 1 0 -0.402512 2.702431 0.132497 17 1 0 -0.866037 -2.138253 -1.050137 18 16 0 -2.107655 -0.382935 0.112120 19 8 0 -1.796614 -0.869384 1.449215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9463963 0.7950480 0.6639417 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 344.6466863202 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001566 0.000982 0.001581 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767842026202E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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 0.000623477 -0.000078953 -0.000570259 2 6 0.000756388 -0.001399323 -0.000243551 3 6 -0.000397321 0.000853866 -0.000181898 4 6 0.001225355 0.001244340 0.000141373 5 1 -0.000057682 0.000078105 0.000000437 6 1 0.000041342 0.000101248 0.000037534 7 6 -0.000993414 0.000427350 0.000179247 8 6 -0.000907317 -0.000503146 0.000128557 9 1 -0.000110222 -0.000042796 0.000398049 10 6 0.000157516 -0.000721512 0.000177112 11 6 0.000131321 0.000734926 -0.000010000 12 1 -0.000003935 -0.000111821 -0.000107295 13 1 0.000038649 0.000010407 -0.000075561 14 1 0.000014166 0.000017249 0.000022348 15 8 0.000947076 -0.001586327 0.000822572 16 1 -0.000275222 0.000425207 -0.000388098 17 1 0.000057618 -0.000953596 -0.000472955 18 16 -0.001100300 0.001877037 0.001131835 19 8 -0.000147495 -0.000372261 -0.000989447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877037 RMS 0.000645412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001553580 RMS 0.000332962 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -4.27D-04 DEPred=-3.19D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 3.4497D+00 8.4383D-01 Trust test= 1.34D+00 RLast= 2.81D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00646 0.01496 0.01646 0.01678 Eigenvalues --- 0.02070 0.02088 0.02107 0.02118 0.02119 Eigenvalues --- 0.02135 0.04543 0.05973 0.06737 0.07141 Eigenvalues --- 0.07501 0.09408 0.11180 0.12330 0.12335 Eigenvalues --- 0.15582 0.15994 0.15999 0.16002 0.16018 Eigenvalues --- 0.21658 0.21999 0.22639 0.22914 0.23569 Eigenvalues --- 0.24628 0.25030 0.31469 0.32409 0.32769 Eigenvalues --- 0.32935 0.33515 0.34882 0.34908 0.34992 Eigenvalues --- 0.35027 0.36545 0.38333 0.39314 0.41510 Eigenvalues --- 0.43726 0.45295 0.45884 0.48003 0.58833 Eigenvalues --- 0.85094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.01750023D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54045 -0.54045 Iteration 1 RMS(Cart)= 0.02802959 RMS(Int)= 0.00100685 Iteration 2 RMS(Cart)= 0.00112191 RMS(Int)= 0.00044374 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00044374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83180 0.00060 -0.00110 0.00082 -0.00046 2.83133 R2 2.09767 0.00005 0.00006 0.00080 0.00086 2.09853 R3 2.71213 -0.00028 -0.00042 0.00149 0.00081 2.71293 R4 2.09464 0.00056 -0.00109 0.00144 0.00035 2.09499 R5 2.66593 -0.00051 -0.00275 0.00024 -0.00259 2.66334 R6 2.64426 0.00095 0.00080 0.00063 0.00133 2.64560 R7 2.80432 0.00067 -0.00128 0.00201 0.00099 2.80531 R8 2.64873 0.00093 0.00092 0.00013 0.00100 2.64973 R9 2.08778 0.00033 -0.00158 0.00090 -0.00068 2.08710 R10 2.08171 0.00103 -0.00361 0.00211 -0.00149 2.08022 R11 3.47961 -0.00041 -0.00387 0.00008 -0.00361 3.47599 R12 2.05855 0.00008 0.00026 -0.00009 0.00017 2.05872 R13 2.64102 -0.00016 0.00074 -0.00186 -0.00107 2.63995 R14 2.64015 -0.00013 0.00067 -0.00162 -0.00086 2.63929 R15 2.05634 0.00011 0.00029 -0.00010 0.00020 2.05654 R16 2.64163 0.00075 -0.00050 0.00001 -0.00034 2.64129 R17 2.05846 -0.00003 -0.00005 -0.00035 -0.00040 2.05806 R18 2.05677 -0.00001 -0.00008 -0.00027 -0.00035 2.05642 R19 3.17622 -0.00155 -0.00445 -0.00880 -0.01335 3.16287 R20 2.75226 0.00101 0.00859 -0.00126 0.00733 2.75960 A1 1.93674 -0.00011 0.00202 -0.00287 -0.00042 1.93632 A2 1.99942 0.00029 0.00406 0.00662 0.00856 2.00798 A3 1.97138 -0.00016 -0.00266 -0.00283 -0.00496 1.96642 A4 1.84229 -0.00020 -0.00549 -0.00541 -0.01015 1.83214 A5 1.90525 0.00011 0.00271 0.00023 0.00280 1.90805 A6 1.79931 0.00008 -0.00098 0.00443 0.00409 1.80340 A7 2.09199 0.00009 0.00682 0.00504 0.01076 2.10275 A8 2.10096 -0.00012 -0.00628 -0.00431 -0.00973 2.09123 A9 2.09020 0.00003 -0.00054 -0.00074 -0.00106 2.08915 A10 2.07657 -0.00057 0.00743 -0.00076 0.00598 2.08254 A11 2.08844 0.00016 -0.00077 0.00038 -0.00038 2.08807 A12 2.11758 0.00041 -0.00630 0.00028 -0.00542 2.11216 A13 1.95051 -0.00009 -0.00209 -0.00041 -0.00282 1.94768 A14 1.96886 -0.00011 0.00091 0.00059 0.00170 1.97056 A15 1.88137 0.00014 0.00178 -0.00328 -0.00132 1.88005 A16 1.85471 0.00009 0.00161 0.00043 0.00208 1.85679 A17 1.89209 0.00004 0.00490 -0.00025 0.00446 1.89654 A18 1.91517 -0.00007 -0.00713 0.00306 -0.00398 1.91119 A19 2.09484 0.00011 -0.00018 0.00018 0.00011 2.09495 A20 2.09902 -0.00013 0.00177 0.00001 0.00157 2.10059 A21 2.08932 0.00002 -0.00159 -0.00020 -0.00168 2.08764 A22 2.09672 -0.00017 0.00188 -0.00033 0.00141 2.09814 A23 2.09476 0.00012 -0.00052 0.00006 -0.00039 2.09437 A24 2.09169 0.00005 -0.00136 0.00026 -0.00104 2.09065 A25 2.09796 0.00003 -0.00116 0.00018 -0.00092 2.09705 A26 2.09120 -0.00002 -0.00013 -0.00001 -0.00017 2.09103 A27 2.09401 0.00000 0.00130 -0.00019 0.00107 2.09508 A28 2.09388 0.00009 -0.00110 0.00048 -0.00059 2.09329 A29 2.09350 -0.00007 -0.00015 -0.00031 -0.00047 2.09303 A30 2.09577 -0.00002 0.00124 -0.00018 0.00105 2.09682 A31 2.15344 -0.00018 0.00980 0.00173 0.00890 2.16234 A32 1.71739 0.00029 -0.00081 -0.00714 -0.00913 1.70826 A33 1.86760 0.00016 -0.00518 0.00105 -0.00377 1.86383 A34 1.95507 0.00033 0.00279 0.00954 0.01229 1.96736 D1 -1.34381 -0.00008 -0.03892 -0.02843 -0.06711 -1.41092 D2 1.78990 -0.00012 -0.04127 -0.03018 -0.07106 1.71884 D3 0.74006 -0.00021 -0.04173 -0.03299 -0.07469 0.66537 D4 -2.40942 -0.00025 -0.04408 -0.03473 -0.07864 -2.48806 D5 2.79335 -0.00002 -0.04205 -0.02450 -0.06684 2.72651 D6 -0.35613 -0.00006 -0.04440 -0.02624 -0.07079 -0.42692 D7 -0.37711 0.00037 0.04844 0.07397 0.12264 -0.25447 D8 1.75888 0.00028 0.04960 0.07056 0.12007 1.87895 D9 -2.52603 0.00035 0.05009 0.07057 0.12095 -2.40509 D10 -0.05348 0.00008 0.01062 -0.00543 0.00559 -0.04790 D11 3.12460 0.00006 0.00171 -0.00226 -0.00036 3.12424 D12 3.09595 0.00012 0.01296 -0.00368 0.00957 3.10552 D13 -0.00915 0.00010 0.00406 -0.00051 0.00362 -0.00553 D14 0.02800 0.00000 -0.00280 0.00398 0.00103 0.02903 D15 -3.11662 -0.00002 -0.00167 0.00205 0.00017 -3.11645 D16 -3.12147 -0.00004 -0.00513 0.00227 -0.00283 -3.12431 D17 0.01710 -0.00007 -0.00400 0.00034 -0.00369 0.01340 D18 1.23571 0.00024 0.01377 0.00375 0.01749 1.25321 D19 -2.95885 0.00022 0.01501 0.00442 0.01935 -2.93949 D20 -0.84165 0.00016 0.00786 0.00638 0.01452 -0.82713 D21 -1.94300 0.00026 0.02302 0.00053 0.02364 -1.91936 D22 0.14562 0.00023 0.02425 0.00120 0.02550 0.17112 D23 2.26281 0.00018 0.01711 0.00316 0.02067 2.28348 D24 -0.00431 -0.00007 -0.00076 -0.00018 -0.00103 -0.00534 D25 3.13179 -0.00008 -0.00105 -0.00243 -0.00351 3.12828 D26 -3.10853 -0.00008 -0.01032 0.00309 -0.00732 -3.11585 D27 0.02757 -0.00009 -0.01061 0.00084 -0.00981 0.01777 D28 0.99800 0.00039 -0.00477 0.02533 0.01986 1.01786 D29 -1.02999 -0.00015 -0.00585 0.01754 0.01137 -1.01862 D30 -1.11624 0.00039 -0.00609 0.02788 0.02146 -1.09479 D31 3.13895 -0.00015 -0.00717 0.02008 0.01297 -3.13126 D32 -3.13487 0.00030 -0.00693 0.02585 0.01866 -3.11621 D33 1.12033 -0.00023 -0.00800 0.01806 0.01017 1.13050 D34 -0.01155 0.00001 0.00067 0.00053 0.00116 -0.01038 D35 3.13884 0.00002 0.00058 0.00172 0.00231 3.14115 D36 3.12703 -0.00002 0.00180 -0.00140 0.00031 3.12735 D37 -0.00577 0.00000 0.00171 -0.00021 0.00146 -0.00431 D38 0.00993 0.00001 -0.00258 0.00105 -0.00151 0.00842 D39 -3.13777 -0.00002 -0.00119 -0.00274 -0.00390 3.14152 D40 -3.12618 0.00002 -0.00230 0.00330 0.00097 -3.12521 D41 0.00931 -0.00001 -0.00091 -0.00050 -0.00143 0.00788 D42 -0.00202 0.00002 0.00265 -0.00123 0.00145 -0.00057 D43 3.13076 0.00001 0.00273 -0.00242 0.00030 3.13106 D44 -3.13750 0.00006 0.00126 0.00257 0.00386 -3.13365 D45 -0.00471 0.00005 0.00135 0.00138 0.00270 -0.00201 D46 -0.42171 -0.00034 -0.02699 -0.06566 -0.09270 -0.51441 D47 1.53737 0.00009 -0.03231 -0.06493 -0.09759 1.43978 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.139594 0.001800 NO RMS Displacement 0.028011 0.001200 NO Predicted change in Energy=-1.388656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413537 1.598559 0.469082 2 6 0 -0.769748 0.709055 0.237887 3 6 0 -0.617756 -0.691958 0.217543 4 6 0 0.737865 -1.278360 0.366491 5 1 0 -2.159672 2.354507 0.053289 6 1 0 0.652361 1.668142 1.551356 7 6 0 -2.038477 1.271840 0.054673 8 6 0 -1.740542 -1.508438 0.020539 9 1 0 1.115873 -1.171304 1.398696 10 6 0 -3.003900 -0.937421 -0.148277 11 6 0 -3.154205 0.452084 -0.131775 12 1 0 -1.628076 -2.590492 -0.008622 13 1 0 -3.871446 -1.577858 -0.300910 14 1 0 -4.137173 0.897047 -0.273124 15 8 0 1.632112 1.162872 -0.152420 16 1 0 0.268025 2.618307 0.059223 17 1 0 0.767095 -2.354169 0.135084 18 16 0 1.866711 -0.374762 -0.770466 19 8 0 1.322842 -0.530582 -2.116738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498276 0.000000 3 C 2.524541 1.409380 0.000000 4 C 2.896961 2.497850 1.484508 0.000000 5 H 2.713990 2.161823 3.418396 4.657418 0.000000 6 H 1.110494 2.160427 2.993715 3.176963 3.259268 7 C 2.508158 1.399989 2.429296 3.782701 1.089430 8 C 3.807188 2.430423 1.402176 2.512990 3.885755 9 H 3.004929 2.904960 2.151829 1.104445 4.997064 10 C 4.300140 2.802043 2.426470 3.792365 3.404430 11 C 3.795288 2.426586 2.804358 4.288462 2.154660 12 H 4.684499 3.418260 2.162482 2.731314 4.973876 13 H 5.389211 3.891119 3.411760 4.666998 4.303385 14 H 4.663898 3.411162 3.892555 5.376569 2.478153 15 O 1.435623 2.475322 2.939247 2.651144 3.979941 16 H 1.108622 2.180398 3.430383 3.936900 2.441995 17 H 3.982539 3.428672 2.165077 1.100803 5.544753 18 S 2.746305 3.023632 2.692462 1.839417 4.933482 19 O 3.470813 3.385246 3.039874 2.658532 5.016041 6 7 8 9 10 6 H 0.000000 7 C 3.104469 0.000000 8 C 4.261461 2.796405 0.000000 9 H 2.881076 4.210140 3.189370 0.000000 10 C 4.800621 2.419518 1.396651 4.406853 0.000000 11 C 4.336089 1.397001 2.421836 4.817809 1.397708 12 H 5.076405 3.884590 1.088273 3.394687 2.155235 13 H 5.867899 3.406904 2.156131 5.284628 1.089079 14 H 5.182948 2.156952 3.408289 5.887915 2.159900 15 O 2.029300 3.678041 4.305881 2.849709 5.089583 16 H 1.810245 2.670758 4.589757 4.107819 4.836502 17 H 4.265909 4.585373 2.648891 1.765653 4.038300 18 S 3.322493 4.317713 3.863054 2.429712 4.942323 19 O 4.328839 4.388874 3.861150 3.579335 4.770855 11 12 13 14 15 11 C 0.000000 12 H 3.406097 0.000000 13 H 2.159561 2.478622 0.000000 14 H 1.088209 4.304469 2.489284 0.000000 15 O 4.838850 4.973655 6.150024 5.776666 0.000000 16 H 4.054709 5.543590 5.905313 4.741198 2.005944 17 H 4.829374 2.411088 4.723220 5.898210 3.633248 18 S 5.128469 4.207541 5.881698 6.157229 1.673720 19 O 4.994963 4.170767 5.601308 5.937070 2.611892 16 17 18 19 16 H 0.000000 17 H 4.998034 0.000000 18 S 3.493228 2.438694 0.000000 19 O 3.970258 2.950428 1.460315 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 -0.493958 1.766606 -0.428555 2 6 0 0.644790 0.817568 -0.210811 3 6 0 0.503205 -0.550994 -0.516333 4 6 0 -0.806445 -1.056346 -0.999238 5 1 0 1.973781 2.348652 0.539550 6 1 0 -0.557941 2.071949 -1.494326 7 6 0 1.863401 1.294814 0.286375 8 6 0 1.587064 -1.419831 -0.325362 9 1 0 -1.016117 -0.721454 -2.030589 10 6 0 2.802597 -0.931331 0.158871 11 6 0 2.942000 0.425217 0.465357 12 1 0 1.480431 -2.479822 -0.547591 13 1 0 3.640079 -1.612086 0.304772 14 1 0 3.886159 0.803825 0.851904 15 8 0 -1.792280 1.240309 -0.114891 16 1 0 -0.424102 2.671126 0.208631 17 1 0 -0.863170 -2.155611 -1.012094 18 16 0 -2.109466 -0.387159 0.113318 19 8 0 -1.785668 -0.841090 1.462993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551060 0.7937442 0.6631019 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 344.6797391070 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003299 -0.000264 -0.001001 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769853409915E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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 0.001009689 -0.000166466 -0.000438298 2 6 0.000619515 -0.000906206 -0.000071720 3 6 -0.000435857 -0.000187929 0.000232126 4 6 0.000847278 0.001405106 -0.000363876 5 1 0.000031459 0.000090054 0.000017148 6 1 0.000030934 0.000111113 -0.000057939 7 6 -0.001127831 0.000634417 -0.000013239 8 6 -0.000926962 -0.000655344 -0.000107110 9 1 0.000169844 0.000046011 0.000488620 10 6 0.000212770 -0.000989971 -0.000020156 11 6 0.000058478 0.000953121 -0.000045830 12 1 0.000046259 -0.000106742 0.000021411 13 1 -0.000107690 0.000009876 0.000032889 14 1 -0.000133816 -0.000020555 0.000055964 15 8 0.000805222 0.000015454 0.000602011 16 1 -0.000196471 0.000495204 -0.000252966 17 1 -0.000249336 -0.001483192 -0.000256647 18 16 -0.001667047 0.000457097 -0.001593533 19 8 0.001013562 0.000298951 0.001771145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771145 RMS 0.000652653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042210 RMS 0.000410975 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 7 8 9 DE= -2.01D-04 DEPred=-1.39D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 3.4497D+00 9.4233D-01 Trust test= 1.45D+00 RLast= 3.14D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00611 0.01495 0.01637 0.01676 Eigenvalues --- 0.02074 0.02088 0.02107 0.02118 0.02119 Eigenvalues --- 0.02143 0.04538 0.05954 0.06751 0.07176 Eigenvalues --- 0.07481 0.09390 0.11126 0.12368 0.12410 Eigenvalues --- 0.15700 0.15999 0.16000 0.16007 0.16094 Eigenvalues --- 0.21899 0.21999 0.22651 0.23154 0.23575 Eigenvalues --- 0.24609 0.25228 0.31536 0.32414 0.32765 Eigenvalues --- 0.32935 0.33952 0.34888 0.34910 0.35005 Eigenvalues --- 0.35028 0.36758 0.37826 0.39408 0.41528 Eigenvalues --- 0.43751 0.44902 0.45826 0.48199 0.60244 Eigenvalues --- 0.95939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.86595850D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83469 -0.83348 -0.00121 Iteration 1 RMS(Cart)= 0.03366446 RMS(Int)= 0.00133909 Iteration 2 RMS(Cart)= 0.00141376 RMS(Int)= 0.00066796 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00066796 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83133 0.00118 -0.00039 0.00285 0.00219 2.83352 R2 2.09853 -0.00004 0.00072 -0.00012 0.00060 2.09913 R3 2.71293 -0.00025 0.00067 -0.00118 -0.00101 2.71193 R4 2.09499 0.00057 0.00029 0.00105 0.00134 2.09633 R5 2.66334 0.00034 -0.00216 0.00040 -0.00185 2.66149 R6 2.64560 0.00121 0.00112 0.00273 0.00372 2.64931 R7 2.80531 0.00058 0.00083 -0.00046 0.00079 2.80610 R8 2.64973 0.00105 0.00084 0.00200 0.00276 2.65249 R9 2.08710 0.00052 -0.00057 0.00103 0.00046 2.08756 R10 2.08022 0.00150 -0.00125 0.00296 0.00171 2.08192 R11 3.47599 0.00011 -0.00303 -0.00070 -0.00335 3.47264 R12 2.05872 0.00009 0.00014 0.00027 0.00041 2.05914 R13 2.63995 0.00011 -0.00089 0.00066 -0.00015 2.63980 R14 2.63929 0.00003 -0.00072 0.00038 -0.00020 2.63908 R15 2.05654 0.00011 0.00016 0.00029 0.00045 2.05699 R16 2.64129 0.00112 -0.00029 0.00218 0.00210 2.64339 R17 2.05806 0.00008 -0.00033 0.00038 0.00005 2.05811 R18 2.05642 0.00011 -0.00029 0.00048 0.00019 2.05661 R19 3.16287 -0.00036 -0.01115 -0.00153 -0.01290 3.14998 R20 2.75960 -0.00204 0.00614 -0.00233 0.00381 2.76341 A1 1.93632 -0.00017 -0.00035 -0.00050 -0.00011 1.93620 A2 2.00798 0.00052 0.00715 0.00482 0.00880 2.01677 A3 1.96642 -0.00010 -0.00414 -0.00194 -0.00542 1.96100 A4 1.83214 -0.00027 -0.00848 -0.00361 -0.01113 1.82101 A5 1.90805 0.00002 0.00234 -0.00041 0.00173 1.90978 A6 1.80340 -0.00002 0.00341 0.00154 0.00604 1.80944 A7 2.10275 0.00025 0.00899 0.00505 0.01245 2.11520 A8 2.09123 -0.00013 -0.00814 -0.00411 -0.01101 2.08022 A9 2.08915 -0.00012 -0.00088 -0.00097 -0.00153 2.08762 A10 2.08254 -0.00070 0.00500 0.00030 0.00439 2.08693 A11 2.08807 0.00022 -0.00032 0.00081 0.00052 2.08859 A12 2.11216 0.00047 -0.00454 -0.00106 -0.00474 2.10742 A13 1.94768 0.00007 -0.00236 -0.00081 -0.00352 1.94416 A14 1.97056 -0.00042 0.00142 -0.00313 -0.00140 1.96916 A15 1.88005 0.00027 -0.00109 0.00378 0.00275 1.88281 A16 1.85679 0.00005 0.00174 -0.00003 0.00172 1.85851 A17 1.89654 -0.00034 0.00373 -0.00211 0.00143 1.89797 A18 1.91119 0.00037 -0.00334 0.00227 -0.00092 1.91027 A19 2.09495 0.00002 0.00009 -0.00074 -0.00050 2.09444 A20 2.10059 -0.00014 0.00131 0.00034 0.00135 2.10194 A21 2.08764 0.00011 -0.00140 0.00041 -0.00084 2.08680 A22 2.09814 -0.00019 0.00118 -0.00003 0.00095 2.09909 A23 2.09437 0.00006 -0.00032 -0.00061 -0.00084 2.09353 A24 2.09065 0.00014 -0.00087 0.00067 -0.00010 2.09055 A25 2.09705 0.00007 -0.00077 -0.00027 -0.00094 2.09610 A26 2.09103 0.00003 -0.00015 0.00087 0.00068 2.09170 A27 2.09508 -0.00011 0.00090 -0.00057 0.00028 2.09536 A28 2.09329 0.00015 -0.00049 0.00012 -0.00033 2.09296 A29 2.09303 0.00000 -0.00040 0.00070 0.00028 2.09331 A30 2.09682 -0.00014 0.00088 -0.00079 0.00007 2.09689 A31 2.16234 -0.00066 0.00745 -0.00137 0.00188 2.16422 A32 1.70826 0.00062 -0.00762 0.00173 -0.00782 1.70044 A33 1.86383 0.00028 -0.00316 0.00219 -0.00048 1.86335 A34 1.96736 -0.00004 0.01027 0.00130 0.01162 1.97898 D1 -1.41092 -0.00008 -0.05610 -0.01974 -0.07560 -1.48652 D2 1.71884 -0.00011 -0.05941 -0.02334 -0.08229 1.63654 D3 0.66537 -0.00020 -0.06244 -0.02147 -0.08411 0.58125 D4 -2.48806 -0.00022 -0.06574 -0.02507 -0.09080 -2.57886 D5 2.72651 0.00009 -0.05589 -0.01742 -0.07385 2.65265 D6 -0.42692 0.00006 -0.05919 -0.02102 -0.08054 -0.50746 D7 -0.25447 0.00037 0.10247 0.03403 0.13657 -0.11790 D8 1.87895 0.00029 0.10033 0.03373 0.13371 2.01266 D9 -2.40509 0.00020 0.10106 0.03252 0.13375 -2.27134 D10 -0.04790 0.00001 0.00469 -0.00153 0.00348 -0.04442 D11 3.12424 0.00006 -0.00030 -0.00317 -0.00326 3.12098 D12 3.10552 0.00003 0.00802 0.00208 0.01026 3.11578 D13 -0.00553 0.00008 0.00303 0.00044 0.00352 -0.00201 D14 0.02903 -0.00002 0.00085 0.00119 0.00183 0.03085 D15 -3.11645 0.00000 0.00014 0.00386 0.00373 -3.11271 D16 -3.12431 -0.00004 -0.00238 -0.00234 -0.00466 -3.12897 D17 0.01340 -0.00003 -0.00309 0.00033 -0.00275 0.01065 D18 1.25321 0.00025 0.01463 0.01174 0.02634 1.27955 D19 -2.93949 0.00006 0.01619 0.00893 0.02508 -2.91441 D20 -0.82713 0.00045 0.01214 0.01241 0.02493 -0.80220 D21 -1.91936 0.00019 0.01978 0.01343 0.03326 -1.88610 D22 0.17112 0.00001 0.02134 0.01063 0.03199 0.20311 D23 2.28348 0.00040 0.01729 0.01411 0.03185 2.31533 D24 -0.00534 -0.00009 -0.00086 -0.00081 -0.00174 -0.00707 D25 3.12828 -0.00002 -0.00293 0.00251 -0.00044 3.12784 D26 -3.11585 -0.00002 -0.00614 -0.00250 -0.00873 -3.12458 D27 0.01777 0.00004 -0.00821 0.00081 -0.00743 0.01034 D28 1.01786 0.00030 0.01657 -0.00059 0.01505 1.03292 D29 -1.01862 0.00001 0.00948 -0.00338 0.00574 -1.01288 D30 -1.09479 0.00026 0.01790 -0.00062 0.01685 -1.07794 D31 -3.13126 -0.00003 0.01081 -0.00341 0.00754 -3.12373 D32 -3.11621 0.00019 0.01556 -0.00065 0.01451 -3.10170 D33 1.13050 -0.00011 0.00847 -0.00343 0.00519 1.13569 D34 -0.01038 -0.00002 0.00097 -0.00074 0.00019 -0.01019 D35 3.14115 -0.00005 0.00193 -0.00374 -0.00181 3.13934 D36 3.12735 -0.00001 0.00027 0.00192 0.00209 3.12943 D37 -0.00431 -0.00003 0.00122 -0.00108 0.00009 -0.00422 D38 0.00842 0.00004 -0.00126 0.00041 -0.00083 0.00759 D39 3.14152 0.00007 -0.00326 0.00404 0.00081 -3.14086 D40 -3.12521 -0.00002 0.00080 -0.00289 -0.00212 -3.12733 D41 0.00788 0.00001 -0.00120 0.00074 -0.00048 0.00740 D42 -0.00057 0.00002 0.00122 0.00036 0.00161 0.00104 D43 3.13106 0.00004 0.00025 0.00338 0.00361 3.13468 D44 -3.13365 -0.00002 0.00322 -0.00329 -0.00004 -3.13368 D45 -0.00201 0.00001 0.00226 -0.00027 0.00197 -0.00004 D46 -0.51441 -0.00018 -0.07744 -0.02116 -0.09849 -0.61290 D47 1.43978 0.00045 -0.08153 -0.01739 -0.09937 1.34041 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.157630 0.001800 NO RMS Displacement 0.033606 0.001200 NO Predicted change in Energy=-9.534575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.411953 1.606189 0.453743 2 6 0 -0.764454 0.704135 0.228645 3 6 0 -0.616237 -0.696281 0.207161 4 6 0 0.735809 -1.292454 0.353946 5 1 0 -2.156674 2.351788 0.062696 6 1 0 0.606290 1.741722 1.538992 7 6 0 -2.036395 1.268806 0.058961 8 6 0 -1.743296 -1.511379 0.018622 9 1 0 1.101261 -1.211368 1.393278 10 6 0 -3.007496 -0.939180 -0.138605 11 6 0 -3.155464 0.451638 -0.117977 12 1 0 -1.632237 -2.593788 -0.011602 13 1 0 -3.877411 -1.578177 -0.283789 14 1 0 -4.139387 0.898515 -0.246875 15 8 0 1.661152 1.137993 -0.075196 16 1 0 0.280279 2.598590 -0.024191 17 1 0 0.760937 -2.363335 0.096381 18 16 0 1.881391 -0.370896 -0.748462 19 8 0 1.345405 -0.485449 -2.104196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499435 0.000000 3 C 2.533644 1.408402 0.000000 4 C 2.918386 2.500571 1.484923 0.000000 5 H 2.703088 2.163464 3.418266 4.661737 0.000000 6 H 1.110811 2.161605 3.035162 3.259959 3.191489 7 C 2.502816 1.401955 2.429069 3.785786 1.089648 8 C 3.814927 2.431202 1.403636 2.511242 3.885471 9 H 3.049016 2.916576 2.149881 1.104690 5.008061 10 C 4.303768 2.804745 2.428307 3.792063 3.405127 11 C 3.792930 2.429163 2.805549 4.290289 2.154250 12 H 4.694152 3.418634 2.163479 2.726671 4.973859 13 H 5.392846 3.893846 3.413799 4.665849 4.304139 14 H 4.659009 3.413806 3.893855 5.378556 2.477698 15 O 1.435089 2.482764 2.937821 2.635810 4.008505 16 H 1.109332 2.178153 3.422490 3.935824 2.450960 17 H 4.000828 3.428365 2.165168 1.101707 5.544906 18 S 2.741060 3.018431 2.693926 1.837642 4.937303 19 O 3.433560 3.362850 3.038891 2.658068 5.000990 6 7 8 9 10 6 H 0.000000 7 C 3.065603 0.000000 8 C 4.291241 2.795883 0.000000 9 H 2.997828 4.216224 3.173514 0.000000 10 C 4.802189 2.420180 1.396544 4.393477 0.000000 11 C 4.308208 1.396920 2.422048 4.813439 1.398819 12 H 5.119765 3.884321 1.088511 3.369983 2.155272 13 H 5.869228 3.407658 2.156469 5.266334 1.089104 14 H 5.140211 2.157134 3.408713 5.882694 2.161023 15 O 2.020600 3.702292 4.314887 2.826551 5.110279 16 H 1.812194 2.672493 4.581324 4.147169 4.830980 17 H 4.353911 4.584639 2.646330 1.767708 4.035410 18 S 3.364741 4.323146 3.876529 2.429412 4.959444 19 O 4.333521 4.381008 3.885738 3.580348 4.797621 11 12 13 14 15 11 C 0.000000 12 H 3.406781 0.000000 13 H 2.160753 2.479185 0.000000 14 H 1.088309 4.305500 2.490783 0.000000 15 O 4.865461 4.977614 6.172259 5.808018 0.000000 16 H 4.052472 5.533413 5.899081 4.740600 2.010660 17 H 4.827859 2.406668 4.719669 5.896666 3.619271 18 S 5.142371 4.222533 5.902308 6.173553 1.666895 19 O 5.008096 4.205994 5.637885 5.953817 2.617652 16 17 18 19 16 H 0.000000 17 H 4.986609 0.000000 18 S 3.450503 2.437004 0.000000 19 O 3.869394 2.951372 1.462333 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 -0.499242 1.763816 -0.407082 2 6 0 0.638735 0.809767 -0.199465 3 6 0 0.505444 -0.560376 -0.497018 4 6 0 -0.800551 -1.083436 -0.972183 5 1 0 1.969100 2.355670 0.522262 6 1 0 -0.525031 2.128632 -1.455961 7 6 0 1.862423 1.298927 0.278854 8 6 0 1.599299 -1.420695 -0.313921 9 1 0 -1.001845 -0.777852 -2.014507 10 6 0 2.817178 -0.921392 0.152772 11 6 0 2.950203 0.439195 0.449088 12 1 0 1.497628 -2.482643 -0.530221 13 1 0 3.661633 -1.594999 0.291684 14 1 0 3.897046 0.827929 0.818940 15 8 0 -1.809610 1.221560 -0.187142 16 1 0 -0.454714 2.630494 0.283935 17 1 0 -0.852615 -2.183752 -0.953391 18 16 0 -2.113549 -0.390130 0.110542 19 8 0 -1.792309 -0.798590 1.477431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9680653 0.7898081 0.6603939 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 344.5831339283 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005759 0.000485 -0.001272 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771176766841E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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 0.000518473 -0.000085700 -0.000400137 2 6 -0.000140335 -0.000201513 0.000269084 3 6 -0.000765400 -0.000570351 0.000306267 4 6 0.000281867 0.000808733 -0.000731615 5 1 0.000097871 -0.000065808 -0.000042442 6 1 -0.000115023 0.000129573 -0.000042028 7 6 -0.000899150 -0.000069299 -0.000049911 8 6 -0.000918851 0.000012738 -0.000145563 9 1 0.000332789 0.000024822 0.000379071 10 6 0.000689823 -0.000442586 0.000069549 11 6 0.000662859 0.000561291 0.000057905 12 1 0.000051202 0.000060593 0.000033578 13 1 -0.000032695 0.000099559 0.000027382 14 1 -0.000024577 -0.000092873 0.000004310 15 8 0.000445611 0.001546610 0.000520473 16 1 -0.000209255 0.000302945 -0.000098368 17 1 -0.000268669 -0.001147786 -0.000046771 18 16 -0.001059955 -0.001568247 -0.003216270 19 8 0.001353415 0.000697298 0.003105486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216270 RMS 0.000801065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429795 RMS 0.000456362 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 9 10 DE= -1.32D-04 DEPred=-9.53D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 3.4497D+00 1.0439D+00 Trust test= 1.39D+00 RLast= 3.48D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00600 0.01480 0.01644 0.01675 Eigenvalues --- 0.02074 0.02088 0.02111 0.02118 0.02119 Eigenvalues --- 0.02146 0.04526 0.05909 0.06786 0.07153 Eigenvalues --- 0.07479 0.09426 0.11370 0.12391 0.12463 Eigenvalues --- 0.15475 0.16000 0.16000 0.16006 0.16056 Eigenvalues --- 0.21760 0.21999 0.22579 0.22824 0.23603 Eigenvalues --- 0.24598 0.25262 0.31620 0.32417 0.32752 Eigenvalues --- 0.32934 0.33650 0.34886 0.34911 0.35002 Eigenvalues --- 0.35031 0.36671 0.38649 0.39525 0.41526 Eigenvalues --- 0.43803 0.45551 0.45814 0.50854 0.59267 Eigenvalues --- 0.94552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.95871305D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56419 -0.61268 0.10583 -0.05734 Iteration 1 RMS(Cart)= 0.03127431 RMS(Int)= 0.00102358 Iteration 2 RMS(Cart)= 0.00107004 RMS(Int)= 0.00052391 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00052391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83352 0.00074 0.00114 0.00103 0.00188 2.83540 R2 2.09913 -0.00005 0.00030 0.00010 0.00041 2.09954 R3 2.71193 0.00018 -0.00065 -0.00015 -0.00120 2.71072 R4 2.09633 0.00034 0.00062 0.00092 0.00155 2.09788 R5 2.66149 0.00044 -0.00121 -0.00011 -0.00147 2.66002 R6 2.64931 0.00021 0.00212 0.00044 0.00245 2.65176 R7 2.80610 0.00054 0.00026 0.00116 0.00176 2.80786 R8 2.65249 0.00021 0.00161 0.00039 0.00194 2.65442 R9 2.08756 0.00047 0.00013 0.00132 0.00145 2.08901 R10 2.08192 0.00112 0.00065 0.00245 0.00310 2.08503 R11 3.47264 0.00037 -0.00213 -0.00053 -0.00228 3.47036 R12 2.05914 -0.00008 0.00025 -0.00028 -0.00002 2.05911 R13 2.63980 -0.00067 0.00004 -0.00225 -0.00214 2.63765 R14 2.63908 -0.00067 0.00000 -0.00204 -0.00193 2.63715 R15 2.05699 -0.00006 0.00028 -0.00023 0.00005 2.05704 R16 2.64339 0.00020 0.00115 -0.00028 0.00104 2.64443 R17 2.05811 -0.00004 0.00004 -0.00024 -0.00020 2.05791 R18 2.05661 -0.00002 0.00012 -0.00017 -0.00005 2.05655 R19 3.14998 0.00132 -0.00710 0.00169 -0.00552 3.14445 R20 2.76341 -0.00343 0.00271 -0.00321 -0.00050 2.76291 A1 1.93620 -0.00024 0.00017 -0.00162 -0.00081 1.93539 A2 2.01677 0.00044 0.00498 0.00431 0.00673 2.02350 A3 1.96100 -0.00013 -0.00310 -0.00286 -0.00547 1.95554 A4 1.82101 -0.00015 -0.00637 -0.00177 -0.00743 1.81358 A5 1.90978 -0.00001 0.00113 -0.00082 0.00014 1.90992 A6 1.80944 0.00010 0.00311 0.00296 0.00701 1.81645 A7 2.11520 0.00038 0.00723 0.00534 0.01118 2.12638 A8 2.08022 -0.00024 -0.00641 -0.00473 -0.01006 2.07015 A9 2.08762 -0.00014 -0.00087 -0.00057 -0.00113 2.08649 A10 2.08693 -0.00033 0.00297 0.00164 0.00383 2.09076 A11 2.08859 0.00001 0.00023 -0.00025 0.00000 2.08858 A12 2.10742 0.00032 -0.00308 -0.00140 -0.00375 2.10367 A13 1.94416 0.00011 -0.00207 -0.00020 -0.00246 1.94170 A14 1.96916 -0.00035 -0.00078 -0.00200 -0.00257 1.96659 A15 1.88281 0.00027 0.00181 0.00464 0.00638 1.88918 A16 1.85851 -0.00001 0.00104 -0.00088 0.00015 1.85866 A17 1.89797 -0.00045 0.00111 -0.00321 -0.00221 1.89576 A18 1.91027 0.00041 -0.00108 0.00149 0.00056 1.91083 A19 2.09444 -0.00004 -0.00031 -0.00067 -0.00085 2.09359 A20 2.10194 -0.00008 0.00087 0.00027 0.00089 2.10283 A21 2.08680 0.00013 -0.00056 0.00039 -0.00004 2.08676 A22 2.09909 -0.00013 0.00067 0.00016 0.00066 2.09974 A23 2.09353 0.00000 -0.00051 -0.00060 -0.00102 2.09251 A24 2.09055 0.00013 -0.00015 0.00043 0.00036 2.09091 A25 2.09610 0.00015 -0.00061 0.00009 -0.00045 2.09566 A26 2.09170 0.00003 0.00038 0.00072 0.00106 2.09276 A27 2.09536 -0.00018 0.00024 -0.00082 -0.00062 2.09474 A28 2.09296 0.00020 -0.00027 0.00029 0.00004 2.09300 A29 2.09331 0.00000 0.00017 0.00054 0.00069 2.09400 A30 2.09689 -0.00020 0.00012 -0.00083 -0.00073 2.09616 A31 2.16422 -0.00071 0.00167 -0.00140 -0.00292 2.16130 A32 1.70044 0.00046 -0.00406 0.00049 -0.00498 1.69546 A33 1.86335 0.00029 -0.00064 0.00236 0.00199 1.86534 A34 1.97898 -0.00051 0.00626 -0.00212 0.00424 1.98322 D1 -1.48652 -0.00021 -0.04353 -0.02702 -0.07040 -1.55692 D2 1.63654 -0.00015 -0.04736 -0.02410 -0.07115 1.56540 D3 0.58125 -0.00028 -0.04826 -0.02756 -0.07608 0.50517 D4 -2.57886 -0.00022 -0.05209 -0.02464 -0.07683 -2.65569 D5 2.65265 0.00007 -0.04289 -0.02269 -0.06607 2.58658 D6 -0.50746 0.00013 -0.04672 -0.01978 -0.06682 -0.57428 D7 -0.11790 0.00030 0.07624 0.03923 0.11540 -0.00250 D8 2.01266 0.00016 0.07488 0.03850 0.11300 2.12566 D9 -2.27134 0.00013 0.07491 0.03807 0.11301 -2.15833 D10 -0.04442 -0.00007 0.00282 0.00022 0.00324 -0.04118 D11 3.12098 0.00004 -0.00164 0.00105 -0.00044 3.12054 D12 3.11578 -0.00013 0.00670 -0.00266 0.00408 3.11986 D13 -0.00201 -0.00002 0.00224 -0.00183 0.00041 -0.00160 D14 0.03085 -0.00001 0.00068 0.00050 0.00105 0.03190 D15 -3.11271 -0.00003 0.00192 -0.00180 -0.00004 -3.11276 D16 -3.12897 0.00005 -0.00304 0.00344 0.00045 -3.12851 D17 0.01065 0.00003 -0.00180 0.00113 -0.00063 0.01002 D18 1.27955 0.00016 0.01548 0.01273 0.02821 1.30776 D19 -2.91441 -0.00002 0.01480 0.01007 0.02491 -2.88951 D20 -0.80220 0.00046 0.01419 0.01385 0.02836 -0.77384 D21 -1.88610 0.00003 0.02006 0.01190 0.03197 -1.85414 D22 0.20311 -0.00015 0.01939 0.00925 0.02867 0.23178 D23 2.31533 0.00034 0.01878 0.01303 0.03212 2.34745 D24 -0.00707 -0.00002 -0.00101 0.00096 -0.00009 -0.00716 D25 3.12784 -0.00002 -0.00019 -0.00042 -0.00063 3.12721 D26 -3.12458 0.00011 -0.00566 0.00176 -0.00390 -3.12848 D27 0.01034 0.00011 -0.00484 0.00037 -0.00444 0.00590 D28 1.03292 -0.00011 0.00702 -0.00384 0.00259 1.03551 D29 -1.01288 0.00016 0.00207 -0.00245 -0.00059 -1.01347 D30 -1.07794 -0.00015 0.00782 -0.00447 0.00309 -1.07485 D31 -3.12373 0.00012 0.00286 -0.00308 -0.00009 -3.12382 D32 -3.10170 -0.00011 0.00654 -0.00245 0.00383 -3.09787 D33 1.13569 0.00016 0.00159 -0.00106 0.00065 1.13634 D34 -0.01019 -0.00002 0.00012 0.00045 0.00054 -0.00966 D35 3.13934 -0.00002 -0.00107 0.00118 0.00010 3.13943 D36 3.12943 -0.00003 0.00135 -0.00184 -0.00055 3.12889 D37 -0.00422 -0.00003 0.00016 -0.00112 -0.00099 -0.00521 D38 0.00759 0.00004 -0.00067 0.00064 0.00000 0.00759 D39 -3.14086 0.00002 0.00052 -0.00143 -0.00089 3.14143 D40 -3.12733 0.00004 -0.00149 0.00202 0.00054 -3.12679 D41 0.00740 0.00002 -0.00030 -0.00004 -0.00034 0.00706 D42 0.00104 -0.00002 0.00112 -0.00135 -0.00022 0.00082 D43 3.13468 -0.00002 0.00231 -0.00206 0.00023 3.13490 D44 -3.13368 -0.00001 -0.00007 0.00071 0.00066 -3.13302 D45 -0.00004 0.00000 0.00112 0.00000 0.00111 0.00107 D46 -0.61290 0.00005 -0.05393 -0.02265 -0.07636 -0.68926 D47 1.34041 0.00047 -0.05476 -0.02038 -0.07537 1.26504 Item Value Threshold Converged? Maximum Force 0.003430 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.138962 0.001800 NO RMS Displacement 0.031183 0.001200 NO Predicted change in Energy=-5.976123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409621 1.612339 0.438738 2 6 0 -0.761197 0.699115 0.223117 3 6 0 -0.616424 -0.700853 0.199943 4 6 0 0.733415 -1.305863 0.340148 5 1 0 -2.153056 2.349015 0.068593 6 1 0 0.565107 1.808293 1.521238 7 6 0 -2.035028 1.265801 0.063968 8 6 0 -1.747625 -1.513901 0.019925 9 1 0 1.089731 -1.252726 1.385256 10 6 0 -3.011184 -0.940023 -0.126905 11 6 0 -3.156176 0.451636 -0.104499 12 1 0 -1.638098 -2.596442 -0.012033 13 1 0 -3.883739 -1.576537 -0.266255 14 1 0 -4.140498 0.899849 -0.225201 15 8 0 1.680377 1.119607 -0.008527 16 1 0 0.290045 2.576882 -0.097726 17 1 0 0.753361 -2.371866 0.056215 18 16 0 1.897861 -0.366482 -0.724800 19 8 0 1.378932 -0.440776 -2.089660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500428 0.000000 3 C 2.541780 1.407624 0.000000 4 C 2.937765 2.503497 1.485853 0.000000 5 H 2.692027 2.164098 3.417628 4.665146 0.000000 6 H 1.111027 2.162054 3.072075 3.334857 3.129052 7 C 2.497369 1.403249 2.428715 3.788669 1.089635 8 C 3.821320 2.431412 1.404660 2.510256 3.884438 9 H 3.093064 2.930219 2.149533 1.105456 5.022131 10 C 4.305393 2.805661 2.428767 3.791306 3.404758 11 C 3.789095 2.429918 2.805575 4.291320 2.153197 12 H 4.702147 3.418326 2.163796 2.722811 4.972849 13 H 5.394338 3.894656 3.414603 4.664665 4.303178 14 H 4.653175 3.414815 3.893853 5.379574 2.477160 15 O 1.434452 2.488324 2.938168 2.627017 4.026487 16 H 1.110151 2.175789 3.413772 3.932432 2.459335 17 H 4.017259 3.428217 2.165469 1.103349 5.543838 18 S 2.735765 3.017388 2.699737 1.836433 4.940983 19 O 3.398182 3.350887 3.048175 2.658767 4.991586 6 7 8 9 10 6 H 0.000000 7 C 3.029627 0.000000 8 C 4.317365 2.794867 0.000000 9 H 3.108627 4.225269 3.159577 0.000000 10 C 4.802028 2.419705 1.395520 4.381998 0.000000 11 C 4.281528 1.395786 2.421328 4.811646 1.399371 12 H 5.158171 3.883330 1.088538 3.346496 2.154596 13 H 5.868938 3.406709 2.156109 5.250499 1.089000 14 H 5.100788 2.156512 3.407656 5.880684 2.161052 15 O 2.014521 3.718987 4.322890 2.814154 5.125118 16 H 1.813128 2.674144 4.571700 4.183854 4.823649 17 H 4.433449 4.583427 2.644306 1.769737 4.031812 18 S 3.398612 4.330602 3.893681 2.427105 4.978468 19 O 4.331190 4.382425 3.921391 3.580215 4.834747 11 12 13 14 15 11 C 0.000000 12 H 3.406448 0.000000 13 H 2.160786 2.479464 0.000000 14 H 1.088281 4.304823 2.490000 0.000000 15 O 4.883405 4.982100 6.188296 5.829051 0.000000 16 H 4.048846 5.521627 5.890651 4.739030 2.016093 17 H 4.825192 2.402950 4.715850 5.893486 3.613024 18 S 5.157264 4.240727 5.924643 6.189909 1.663973 19 O 5.030355 4.250401 5.684230 5.978093 2.618546 16 17 18 19 16 H 0.000000 17 H 4.972773 0.000000 18 S 3.411991 2.437505 0.000000 19 O 3.776207 2.953850 1.462070 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 -0.502043 1.758578 -0.390627 2 6 0 0.636119 0.801199 -0.192393 3 6 0 0.510223 -0.571281 -0.478495 4 6 0 -0.793832 -1.112250 -0.941694 5 1 0 1.964094 2.361171 0.504952 6 1 0 -0.495041 2.174449 -1.420861 7 6 0 1.862753 1.302048 0.269808 8 6 0 1.613128 -1.422673 -0.300159 9 1 0 -0.988870 -0.840462 -1.995319 10 6 0 2.831362 -0.912094 0.150050 11 6 0 2.957481 0.452093 0.435226 12 1 0 1.516048 -2.486873 -0.507449 13 1 0 3.682154 -1.578086 0.286169 14 1 0 3.905524 0.849679 0.792292 15 8 0 -1.818368 1.205971 -0.250754 16 1 0 -0.479183 2.590813 0.343741 17 1 0 -0.840691 -2.213314 -0.888390 18 16 0 -2.119596 -0.391410 0.104836 19 8 0 -1.811837 -0.752039 1.487905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9812750 0.7852410 0.6571887 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 344.4617676009 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006424 0.001017 -0.000770 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772084878531E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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 0.000217718 0.000053914 -0.000379264 2 6 -0.000240140 0.000042518 0.000396336 3 6 -0.000122707 -0.000579091 0.000320978 4 6 -0.000292151 0.000233158 -0.000798816 5 1 0.000084326 -0.000032736 0.000011015 6 1 -0.000085318 0.000126652 -0.000030818 7 6 -0.000364902 -0.000042367 -0.000091850 8 6 -0.000305554 0.000076839 -0.000142788 9 1 0.000228390 -0.000005793 0.000123313 10 6 0.000370836 -0.000227429 -0.000057219 11 6 0.000281463 0.000258663 0.000034792 12 1 0.000048650 0.000055394 0.000083869 13 1 -0.000062309 0.000046960 0.000063527 14 1 -0.000059561 -0.000061416 -0.000001391 15 8 -0.000057320 0.002403566 0.000699695 16 1 -0.000075253 0.000038662 -0.000008949 17 1 -0.000209743 -0.000389266 0.000109413 18 16 -0.000338629 -0.002736347 -0.002983341 19 8 0.000982204 0.000738119 0.002651497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983341 RMS 0.000771215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002861323 RMS 0.000410167 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 10 11 DE= -9.08D-05 DEPred=-5.98D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-01 DXNew= 3.4497D+00 8.8355D-01 Trust test= 1.52D+00 RLast= 2.95D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00587 0.01475 0.01627 0.01675 Eigenvalues --- 0.02076 0.02088 0.02112 0.02118 0.02121 Eigenvalues --- 0.02154 0.04472 0.05895 0.06666 0.07075 Eigenvalues --- 0.07447 0.09484 0.11438 0.12189 0.12449 Eigenvalues --- 0.14916 0.15994 0.16000 0.16001 0.16018 Eigenvalues --- 0.21577 0.21999 0.22503 0.22710 0.23749 Eigenvalues --- 0.24626 0.25366 0.31726 0.32419 0.32660 Eigenvalues --- 0.32921 0.33024 0.34882 0.34917 0.34998 Eigenvalues --- 0.35050 0.36052 0.39306 0.41088 0.41735 Eigenvalues --- 0.44113 0.45734 0.46753 0.48674 0.59957 Eigenvalues --- 0.87585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.04079575D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.70597 -3.41488 -0.57602 1.99426 -0.70932 Iteration 1 RMS(Cart)= 0.05386022 RMS(Int)= 0.00211136 Iteration 2 RMS(Cart)= 0.00250819 RMS(Int)= 0.00048384 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00048383 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83540 0.00047 0.00267 0.00054 0.00288 2.83828 R2 2.09954 -0.00002 -0.00035 0.00072 0.00037 2.09991 R3 2.71072 0.00013 -0.00413 0.00021 -0.00341 2.70731 R4 2.09788 0.00005 0.00136 0.00025 0.00161 2.09949 R5 2.66002 0.00045 -0.00296 0.00087 -0.00280 2.65723 R6 2.65176 0.00006 0.00332 0.00064 0.00395 2.65571 R7 2.80786 -0.00004 0.00124 -0.00109 -0.00026 2.80759 R8 2.65442 -0.00005 0.00321 -0.00052 0.00269 2.65711 R9 2.08901 0.00019 0.00239 -0.00006 0.00233 2.09134 R10 2.08503 0.00034 0.00437 -0.00095 0.00342 2.08845 R11 3.47036 0.00022 -0.00423 -0.00119 -0.00542 3.46493 R12 2.05911 -0.00004 -0.00023 0.00025 0.00002 2.05913 R13 2.63765 -0.00025 -0.00335 0.00050 -0.00285 2.63480 R14 2.63715 -0.00031 -0.00312 0.00025 -0.00286 2.63428 R15 2.05704 -0.00005 -0.00005 0.00003 -0.00001 2.05702 R16 2.64443 0.00009 0.00112 0.00088 0.00200 2.64643 R17 2.05791 0.00001 -0.00012 0.00011 -0.00001 2.05790 R18 2.05655 0.00003 0.00007 0.00018 0.00024 2.05680 R19 3.14445 0.00226 0.00551 0.00374 0.01007 3.15452 R20 2.76291 -0.00286 -0.00219 -0.00221 -0.00441 2.75851 A1 1.93539 -0.00014 0.00107 -0.00153 -0.00088 1.93451 A2 2.02350 0.00026 0.00631 0.00125 0.00876 2.03226 A3 1.95554 -0.00005 -0.00808 -0.00012 -0.00825 1.94729 A4 1.81358 -0.00014 -0.00638 -0.00051 -0.00728 1.80630 A5 1.90992 -0.00003 -0.00088 -0.00024 -0.00107 1.90885 A6 1.81645 0.00010 0.00813 0.00123 0.00899 1.82544 A7 2.12638 0.00030 0.01656 0.00051 0.01677 2.14315 A8 2.07015 -0.00019 -0.01516 -0.00036 -0.01532 2.05483 A9 2.08649 -0.00011 -0.00133 -0.00012 -0.00135 2.08514 A10 2.09076 0.00007 0.00932 0.00102 0.00985 2.10061 A11 2.08858 -0.00002 -0.00090 0.00011 -0.00069 2.08789 A12 2.10367 -0.00005 -0.00810 -0.00116 -0.00905 2.09462 A13 1.94170 0.00007 -0.00327 -0.00107 -0.00395 1.93774 A14 1.96659 -0.00023 -0.00694 0.00070 -0.00657 1.96002 A15 1.88918 0.00022 0.01933 -0.00028 0.01878 1.90796 A16 1.85866 -0.00003 -0.00136 -0.00061 -0.00201 1.85664 A17 1.89576 -0.00034 -0.00629 -0.00072 -0.00704 1.88873 A18 1.91083 0.00030 -0.00207 0.00197 0.00012 1.91095 A19 2.09359 -0.00008 -0.00232 0.00002 -0.00226 2.09133 A20 2.10283 -0.00001 0.00175 -0.00004 0.00164 2.10447 A21 2.08676 0.00009 0.00057 0.00003 0.00063 2.08738 A22 2.09974 0.00000 0.00176 0.00019 0.00189 2.10163 A23 2.09251 -0.00006 -0.00236 -0.00027 -0.00259 2.08991 A24 2.09091 0.00007 0.00060 0.00009 0.00072 2.09163 A25 2.09566 0.00008 -0.00089 0.00004 -0.00090 2.09475 A26 2.09276 0.00004 0.00243 -0.00021 0.00225 2.09501 A27 2.09474 -0.00011 -0.00154 0.00018 -0.00134 2.09341 A28 2.09300 0.00007 -0.00033 -0.00019 -0.00058 2.09242 A29 2.09400 0.00005 0.00209 -0.00001 0.00210 2.09611 A30 2.09616 -0.00012 -0.00174 0.00020 -0.00152 2.09464 A31 2.16130 -0.00059 -0.00781 -0.00297 -0.00741 2.15390 A32 1.69546 0.00027 0.00274 -0.00458 0.00037 1.69583 A33 1.86534 0.00025 0.00378 0.00274 0.00587 1.87120 A34 1.98322 -0.00071 -0.00890 -0.00385 -0.01286 1.97036 D1 -1.55692 -0.00021 -0.10176 -0.01466 -0.11650 -1.67343 D2 1.56540 -0.00013 -0.09704 -0.01283 -0.10998 1.45542 D3 0.50517 -0.00031 -0.10504 -0.01562 -0.12064 0.38453 D4 -2.65569 -0.00023 -0.10032 -0.01379 -0.11412 -2.76981 D5 2.58658 -0.00003 -0.09574 -0.01316 -0.10868 2.47790 D6 -0.57428 0.00004 -0.09102 -0.01133 -0.10216 -0.67644 D7 -0.00250 0.00020 0.12145 0.02950 0.15124 0.14874 D8 2.12566 0.00008 0.12180 0.02794 0.15001 2.27567 D9 -2.15833 0.00004 0.12131 0.02795 0.14943 -2.00889 D10 -0.04118 -0.00010 0.01306 -0.00058 0.01266 -0.02851 D11 3.12054 0.00002 0.00385 0.00132 0.00528 3.12582 D12 3.11986 -0.00017 0.00850 -0.00243 0.00618 3.12604 D13 -0.00160 -0.00005 -0.00072 -0.00053 -0.00121 -0.00281 D14 0.03190 -0.00004 -0.00346 -0.00262 -0.00596 0.02594 D15 -3.11276 -0.00001 -0.00516 -0.00029 -0.00529 -3.11804 D16 -3.12851 0.00004 0.00145 -0.00083 0.00056 -3.12796 D17 0.01002 0.00007 -0.00026 0.00151 0.00123 0.01124 D18 1.30776 0.00010 0.05325 0.00063 0.05403 1.36179 D19 -2.88951 -0.00004 0.04444 -0.00041 0.04430 -2.84521 D20 -0.77384 0.00034 0.05072 0.00233 0.05319 -0.72065 D21 -1.85414 -0.00002 0.06276 -0.00127 0.06155 -1.79259 D22 0.23178 -0.00016 0.05396 -0.00232 0.05181 0.28359 D23 2.34745 0.00022 0.06023 0.00043 0.06071 2.40816 D24 -0.00716 0.00000 0.00130 -0.00072 0.00052 -0.00664 D25 3.12721 0.00003 0.00173 0.00183 0.00345 3.13066 D26 -3.12848 0.00012 -0.00850 0.00117 -0.00706 -3.13554 D27 0.00590 0.00014 -0.00807 0.00372 -0.00413 0.00177 D28 1.03551 -0.00032 -0.03545 0.00753 -0.02707 1.00844 D29 -1.01347 0.00026 -0.02796 0.01276 -0.01498 -1.02845 D30 -1.07485 -0.00034 -0.03916 0.00941 -0.02921 -1.10406 D31 -3.12382 0.00024 -0.03167 0.01463 -0.01712 -3.14094 D32 -3.09787 -0.00028 -0.03299 0.00946 -0.02299 -3.12085 D33 1.13634 0.00030 -0.02550 0.01468 -0.01089 1.12545 D34 -0.00966 -0.00003 0.00070 -0.00123 -0.00054 -0.01019 D35 3.13943 -0.00004 -0.00065 -0.00093 -0.00160 3.13783 D36 3.12889 0.00000 -0.00100 0.00109 0.00013 3.12901 D37 -0.00521 -0.00001 -0.00236 0.00139 -0.00094 -0.00614 D38 0.00759 0.00003 -0.00087 0.00101 0.00017 0.00776 D39 3.14143 0.00004 0.00047 0.00181 0.00228 -3.13947 D40 -3.12679 0.00001 -0.00129 -0.00154 -0.00275 -3.12953 D41 0.00706 0.00002 0.00006 -0.00074 -0.00064 0.00642 D42 0.00082 -0.00002 -0.00012 -0.00003 -0.00017 0.00065 D43 3.13490 -0.00001 0.00126 -0.00033 0.00091 3.13581 D44 -3.13302 -0.00003 -0.00148 -0.00083 -0.00229 -3.13531 D45 0.00107 -0.00002 -0.00011 -0.00113 -0.00121 -0.00015 D46 -0.68926 0.00018 -0.05312 -0.02433 -0.07756 -0.76683 D47 1.26504 0.00038 -0.05050 -0.02481 -0.07472 1.19032 Item Value Threshold Converged? Maximum Force 0.002861 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.221588 0.001800 NO RMS Displacement 0.053567 0.001200 NO Predicted change in Energy=-4.572176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404090 1.623722 0.409745 2 6 0 -0.758548 0.692735 0.216352 3 6 0 -0.617453 -0.706003 0.186893 4 6 0 0.725798 -1.327999 0.313970 5 1 0 -2.150182 2.345474 0.084842 6 1 0 0.502888 1.916360 1.477179 7 6 0 -2.035748 1.261895 0.075658 8 6 0 -1.754710 -1.516007 0.020719 9 1 0 1.063426 -1.331927 1.367891 10 6 0 -3.018195 -0.940991 -0.106588 11 6 0 -3.160094 0.451954 -0.078756 12 1 0 -1.646442 -2.598626 -0.012610 13 1 0 -3.895050 -1.574277 -0.233035 14 1 0 -4.146011 0.900973 -0.183573 15 8 0 1.698760 1.103593 0.084513 16 1 0 0.304374 2.537010 -0.214986 17 1 0 0.733343 -2.381589 -0.019600 18 16 0 1.935630 -0.365530 -0.671886 19 8 0 1.469548 -0.373698 -2.055193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501954 0.000000 3 C 2.553592 1.406144 0.000000 4 C 2.970745 2.509218 1.485715 0.000000 5 H 2.674097 2.164599 3.416312 4.670992 0.000000 6 H 1.111222 2.162906 3.129982 3.453781 3.026801 7 C 2.489044 1.405339 2.428282 3.793478 1.089644 8 C 3.830098 2.430874 1.406084 2.504847 3.882209 9 H 3.176261 2.957175 2.147532 1.106687 5.049433 10 C 4.307713 2.807019 2.430003 3.787364 3.404548 11 C 3.783528 2.431561 2.806503 4.292158 2.152233 12 H 4.712886 3.416699 2.163479 2.710843 4.970652 13 H 5.396570 3.896015 3.416560 4.659624 4.302332 14 H 4.645192 3.417339 3.894912 5.380556 2.478298 15 O 1.432649 2.494905 2.941082 2.629058 4.044333 16 H 1.111002 2.171913 3.395350 3.923734 2.480207 17 H 4.041691 3.425329 2.162147 1.105161 5.538119 18 S 2.733618 3.027786 2.715079 1.833563 4.961456 19 O 3.346761 3.355832 3.081063 2.660224 5.007604 6 7 8 9 10 6 H 0.000000 7 C 2.972753 0.000000 8 C 4.358803 2.792622 0.000000 9 H 3.298108 4.242954 3.129001 0.000000 10 C 4.803207 2.418910 1.394004 4.357356 0.000000 11 C 4.240621 1.394275 2.420304 4.807614 1.400431 12 H 5.217680 3.881105 1.088530 3.294494 2.153669 13 H 5.869517 3.405314 2.156118 5.216146 1.088996 14 H 5.039977 2.156542 3.406148 5.876318 2.161186 15 O 2.007541 3.737872 4.335070 2.825326 5.144562 16 H 1.813295 2.680776 4.552178 4.248569 4.811207 17 H 4.556953 4.577327 2.634628 1.770841 4.019569 18 S 3.446484 4.356510 3.927073 2.419784 5.019074 19 O 4.319312 4.416196 4.001265 3.577799 4.925315 11 12 13 14 15 11 C 0.000000 12 H 3.406106 0.000000 13 H 2.160919 2.480749 0.000000 14 H 1.088409 4.303983 2.488431 0.000000 15 O 4.905075 4.990615 6.209874 5.854423 0.000000 16 H 4.045807 5.497399 5.876918 4.741679 2.022053 17 H 4.815737 2.389672 4.703119 5.883043 3.617923 18 S 5.194852 4.272306 5.970802 6.231278 1.669303 19 O 5.101137 4.339568 5.791421 6.054936 2.610224 16 17 18 19 16 H 0.000000 17 H 4.941135 0.000000 18 S 3.360728 2.436281 0.000000 19 O 3.635411 2.952502 1.459739 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 -0.498533 1.750434 -0.362986 2 6 0 0.639460 0.787016 -0.182256 3 6 0 0.520146 -0.589855 -0.441545 4 6 0 -0.778932 -1.161318 -0.881062 5 1 0 1.967654 2.368710 0.465537 6 1 0 -0.445220 2.243115 -1.357590 7 6 0 1.872144 1.304737 0.250680 8 6 0 1.634894 -1.429046 -0.267855 9 1 0 -0.958614 -0.959680 -1.954288 10 6 0 2.855869 -0.902866 0.151191 11 6 0 2.975842 0.468001 0.411073 12 1 0 1.541934 -2.496768 -0.458189 13 1 0 3.715768 -1.558171 0.281813 14 1 0 3.927780 0.877859 0.743438 15 8 0 -1.817524 1.191806 -0.336929 16 1 0 -0.507336 2.526051 0.432417 17 1 0 -0.816705 -2.259140 -0.759658 18 16 0 -2.136686 -0.392299 0.081781 19 8 0 -1.877931 -0.670283 1.491252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052724 0.7753088 0.6487607 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 344.0908673566 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010996 0.002982 0.000190 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773760352580E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-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 0.000100447 -0.000217744 -0.000700873 2 6 -0.000393061 0.000537366 0.000083521 3 6 0.000086155 0.000000557 0.000076858 4 6 0.000325601 -0.000226811 -0.000269582 5 1 -0.000012899 -0.000005549 0.000024292 6 1 0.000088189 0.000027778 0.000023365 7 6 0.000227991 -0.000131756 0.000077311 8 6 0.000065744 -0.000029111 0.000032371 9 1 -0.000001276 -0.000018593 0.000023782 10 6 -0.000148187 0.000245103 -0.000021846 11 6 -0.000072838 -0.000260487 -0.000028353 12 1 -0.000051780 -0.000024207 -0.000003213 13 1 0.000027288 -0.000011371 -0.000002920 14 1 0.000041628 0.000009933 -0.000012924 15 8 -0.000199316 0.000840650 0.000912054 16 1 -0.000002913 -0.000096504 0.000006576 17 1 0.000082503 0.000184340 0.000125112 18 16 -0.000203976 -0.001110493 -0.000596059 19 8 0.000040702 0.000286897 0.000250528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110493 RMS 0.000293744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000823249 RMS 0.000134007 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 11 12 DE= -1.68D-04 DEPred=-4.57D-05 R= 3.66D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 3.4497D+00 1.2649D+00 Trust test= 3.66D+00 RLast= 4.22D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00671 0.01464 0.01601 0.01675 Eigenvalues --- 0.02072 0.02092 0.02112 0.02118 0.02120 Eigenvalues --- 0.02159 0.04446 0.05737 0.06029 0.07000 Eigenvalues --- 0.07222 0.09580 0.10785 0.12199 0.12495 Eigenvalues --- 0.14795 0.15998 0.16000 0.16007 0.16083 Eigenvalues --- 0.21521 0.21999 0.22481 0.22664 0.23907 Eigenvalues --- 0.24663 0.25518 0.30895 0.32272 0.32479 Eigenvalues --- 0.32774 0.32937 0.34124 0.34891 0.34918 Eigenvalues --- 0.35021 0.35052 0.37183 0.39386 0.41636 Eigenvalues --- 0.44033 0.44712 0.45855 0.49195 0.58764 Eigenvalues --- 0.93148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.02512147D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88635 -0.18316 -0.80337 1.06580 -0.96562 Iteration 1 RMS(Cart)= 0.07772488 RMS(Int)= 0.02871799 Iteration 2 RMS(Cart)= 0.02584657 RMS(Int)= 0.00622712 Iteration 3 RMS(Cart)= 0.00103156 RMS(Int)= 0.00616943 Iteration 4 RMS(Cart)= 0.00000572 RMS(Int)= 0.00616943 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00616943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83828 -0.00006 0.00321 -0.00036 -0.00122 2.83706 R2 2.09991 0.00004 0.00139 0.00030 0.00169 2.10159 R3 2.70731 -0.00027 -0.00299 -0.00184 -0.00999 2.69733 R4 2.09949 -0.00008 0.00272 -0.00110 0.00162 2.10111 R5 2.65723 0.00024 -0.00582 0.00205 -0.00530 2.65193 R6 2.65571 -0.00021 0.00614 -0.00049 0.00425 2.65996 R7 2.80759 0.00022 0.00189 -0.00025 0.00656 2.81415 R8 2.65711 0.00008 0.00444 0.00012 0.00381 2.66092 R9 2.09134 0.00002 0.00238 0.00012 0.00250 2.09383 R10 2.08845 -0.00021 0.00361 -0.00227 0.00133 2.08978 R11 3.46493 -0.00027 -0.00957 -0.00090 -0.00595 3.45899 R12 2.05913 0.00000 0.00012 0.00008 0.00020 2.05933 R13 2.63480 0.00008 -0.00506 0.00132 -0.00297 2.63183 R14 2.63428 0.00009 -0.00471 0.00122 -0.00207 2.63221 R15 2.05702 0.00002 0.00017 0.00011 0.00027 2.05730 R16 2.64643 -0.00022 0.00197 -0.00030 0.00385 2.65028 R17 2.05790 -0.00002 -0.00053 0.00025 -0.00028 2.05762 R18 2.05680 -0.00003 -0.00018 0.00020 0.00002 2.05681 R19 3.15452 0.00082 -0.00655 0.00508 -0.00332 3.15121 R20 2.75851 -0.00025 0.00244 -0.00262 -0.00017 2.75833 A1 1.93451 -0.00004 -0.00175 -0.00012 0.00703 1.94154 A2 2.03226 0.00024 0.01988 0.00122 -0.00995 2.02232 A3 1.94729 -0.00002 -0.01540 0.00117 -0.00926 1.93803 A4 1.80630 -0.00021 -0.02036 -0.00504 -0.01628 1.79002 A5 1.90885 0.00002 0.00168 -0.00026 -0.00043 1.90843 A6 1.82544 -0.00001 0.01624 0.00271 0.02967 1.85511 A7 2.14315 -0.00015 0.03186 0.00051 0.01485 2.15800 A8 2.05483 0.00015 -0.02895 -0.00011 -0.01556 2.03927 A9 2.08514 0.00000 -0.00286 -0.00037 0.00076 2.08590 A10 2.10061 0.00017 0.01676 0.00194 0.01018 2.11079 A11 2.08789 -0.00011 -0.00103 -0.00055 -0.00168 2.08621 A12 2.09462 -0.00006 -0.01542 -0.00143 -0.00844 2.08618 A13 1.93774 0.00005 -0.00761 -0.00042 -0.00939 1.92835 A14 1.96002 0.00005 -0.00584 0.00155 -0.00182 1.95820 A15 1.90796 -0.00009 0.01958 -0.00072 0.01652 1.92448 A16 1.85664 -0.00005 0.00016 -0.00151 -0.00167 1.85498 A17 1.88873 -0.00001 -0.00363 -0.00308 -0.00713 1.88159 A18 1.91095 0.00004 -0.00325 0.00407 0.00263 1.91358 A19 2.09133 -0.00002 -0.00245 -0.00074 -0.00154 2.08979 A20 2.10447 0.00006 0.00345 0.00075 0.00091 2.10538 A21 2.08738 -0.00004 -0.00101 -0.00001 0.00063 2.08801 A22 2.10163 0.00002 0.00340 0.00070 0.00212 2.10375 A23 2.08991 0.00004 -0.00331 -0.00023 -0.00255 2.08737 A24 2.09163 -0.00007 -0.00010 -0.00046 0.00043 2.09207 A25 2.09475 0.00000 -0.00190 -0.00029 -0.00118 2.09357 A26 2.09501 -0.00003 0.00250 0.00027 0.00227 2.09728 A27 2.09341 0.00002 -0.00061 0.00004 -0.00108 2.09233 A28 2.09242 0.00002 -0.00102 -0.00025 -0.00092 2.09151 A29 2.09611 -0.00004 0.00186 0.00033 0.00202 2.09813 A30 2.09464 0.00001 -0.00085 -0.00008 -0.00110 2.09354 A31 2.15390 -0.00023 -0.00021 -0.00626 -0.04137 2.11253 A32 1.69583 0.00005 -0.01120 -0.00589 -0.03444 1.66139 A33 1.87120 0.00025 0.00300 0.00370 0.00765 1.87885 A34 1.97036 -0.00026 0.00229 -0.00489 -0.00069 1.96967 D1 -1.67343 -0.00003 -0.21000 -0.01916 -0.22719 -1.90061 D2 1.45542 -0.00001 -0.20788 -0.01629 -0.22073 1.23469 D3 0.38453 -0.00017 -0.22413 -0.02503 -0.25002 0.13450 D4 -2.76981 -0.00016 -0.22202 -0.02217 -0.24357 -3.01338 D5 2.47790 -0.00002 -0.19993 -0.01956 -0.22511 2.25280 D6 -0.67644 0.00000 -0.19782 -0.01669 -0.21865 -0.89509 D7 0.14874 0.00018 0.31994 0.04580 0.36061 0.50935 D8 2.27567 0.00012 0.31497 0.04267 0.35201 2.62768 D9 -2.00889 0.00005 0.31530 0.04142 0.35618 -1.65272 D10 -0.02851 -0.00003 0.01855 -0.00228 0.01837 -0.01014 D11 3.12582 0.00002 0.00435 0.00156 0.00760 3.13342 D12 3.12604 -0.00005 0.01656 -0.00519 0.01187 3.13791 D13 -0.00281 0.00000 0.00236 -0.00136 0.00109 -0.00172 D14 0.02594 -0.00002 -0.00373 -0.00344 -0.00809 0.01785 D15 -3.11804 -0.00003 -0.00492 -0.00199 -0.00800 -3.12604 D16 -3.12796 -0.00001 -0.00146 -0.00067 -0.00180 -3.12976 D17 0.01124 -0.00001 -0.00265 0.00079 -0.00171 0.00953 D18 1.36179 0.00005 0.08198 0.00324 0.08493 1.44673 D19 -2.84521 0.00006 0.07295 0.00208 0.07530 -2.76990 D20 -0.72065 0.00008 0.07862 0.00778 0.08914 -0.63151 D21 -1.79259 0.00000 0.09653 -0.00060 0.09576 -1.69683 D22 0.28359 0.00001 0.08750 -0.00177 0.08613 0.36972 D23 2.40816 0.00003 0.09316 0.00393 0.09996 2.50812 D24 -0.00664 0.00001 -0.00042 0.00123 0.00053 -0.00611 D25 3.13066 -0.00001 -0.00073 0.00322 0.00237 3.13303 D26 -3.13554 0.00006 -0.01520 0.00502 -0.01023 3.13742 D27 0.00177 0.00004 -0.01551 0.00702 -0.00838 -0.00662 D28 1.00844 -0.00005 -0.00450 0.00798 -0.00279 1.00564 D29 -1.02845 0.00014 -0.00329 0.01462 0.00976 -1.01869 D30 -1.10406 -0.00005 -0.00469 0.01079 0.00321 -1.10085 D31 -3.14094 0.00014 -0.00347 0.01743 0.01576 -3.12518 D32 -3.12085 -0.00002 -0.00111 0.01210 0.00771 -3.11315 D33 1.12545 0.00018 0.00010 0.01874 0.02026 1.14571 D34 -0.01019 0.00001 0.00101 -0.00007 0.00070 -0.00949 D35 3.13783 0.00002 0.00106 -0.00128 -0.00023 3.13760 D36 3.12901 0.00001 -0.00018 0.00138 0.00080 3.12981 D37 -0.00614 0.00001 -0.00013 0.00017 -0.00014 -0.00629 D38 0.00776 -0.00001 -0.00122 -0.00050 -0.00155 0.00621 D39 -3.13947 -0.00001 -0.00246 0.00283 0.00049 -3.13898 D40 -3.12953 0.00001 -0.00091 -0.00251 -0.00339 -3.13293 D41 0.00642 0.00001 -0.00214 0.00083 -0.00135 0.00506 D42 0.00065 0.00000 0.00094 -0.00008 0.00094 0.00159 D43 3.13581 -0.00001 0.00089 0.00113 0.00189 3.13770 D44 -3.13531 0.00000 0.00217 -0.00341 -0.00110 -3.13641 D45 -0.00015 0.00000 0.00212 -0.00220 -0.00016 -0.00030 D46 -0.76683 -0.00020 -0.20209 -0.03645 -0.23197 -0.99880 D47 1.19032 0.00002 -0.20350 -0.03677 -0.24074 0.94958 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.412175 0.001800 NO RMS Displacement 0.098416 0.001200 NO Predicted change in Energy=-1.569299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401001 1.625730 0.359046 2 6 0 -0.755125 0.681082 0.201123 3 6 0 -0.618927 -0.715153 0.164507 4 6 0 0.720718 -1.356801 0.270868 5 1 0 -2.144342 2.340113 0.110426 6 1 0 0.396154 2.104201 1.362958 7 6 0 -2.035463 1.255947 0.093564 8 6 0 -1.765041 -1.520813 0.022818 9 1 0 1.025459 -1.444575 1.332523 10 6 0 -3.028785 -0.943002 -0.073514 11 6 0 -3.165394 0.452320 -0.037060 12 1 0 -1.659855 -2.603776 -0.013772 13 1 0 -3.911219 -1.571853 -0.180487 14 1 0 -4.152554 0.903919 -0.115988 15 8 0 1.699512 1.035767 0.302627 16 1 0 0.382303 2.414083 -0.424781 17 1 0 0.725753 -2.383863 -0.139080 18 16 0 1.978825 -0.344288 -0.590763 19 8 0 1.562408 -0.211968 -1.983480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501308 0.000000 3 C 2.560826 1.403341 0.000000 4 C 3.000914 2.517131 1.489186 0.000000 5 H 2.655357 2.165763 3.415328 4.679902 0.000000 6 H 1.112114 2.168081 3.227295 3.643699 2.842289 7 C 2.478624 1.407588 2.428342 3.801898 1.089750 8 C 3.834778 2.429005 1.408099 2.503483 3.880502 9 H 3.280911 2.994823 2.144836 1.108008 5.085766 10 C 4.306845 2.807597 2.432279 3.787954 3.405131 11 C 3.775310 2.432789 2.808580 4.297628 2.151293 12 H 4.719623 3.413944 2.163842 2.702424 4.969124 13 H 5.395449 3.896443 3.419377 4.658842 4.302321 14 H 4.634817 3.419464 3.896998 5.386027 2.479281 15 O 1.427364 2.482206 2.908601 2.585233 4.063676 16 H 1.111861 2.165361 3.337939 3.849418 2.583767 17 H 4.053447 3.420911 2.164468 1.105866 5.533141 18 S 2.696782 3.025384 2.730621 1.830416 4.969726 19 O 3.195846 3.307717 3.102462 2.664802 4.963623 6 7 8 9 10 6 H 0.000000 7 C 2.871177 0.000000 8 C 4.428033 2.790794 0.000000 9 H 3.604270 4.265804 3.083510 0.000000 10 C 4.804072 2.418673 1.392908 4.320348 0.000000 11 C 4.168140 1.392704 2.420295 4.799710 1.402467 12 H 5.318610 3.879442 1.088675 3.219809 2.153070 13 H 5.869332 3.404411 2.156389 5.164899 1.088847 14 H 4.931400 2.156364 3.405702 5.867318 2.162355 15 O 1.991129 3.747295 4.314803 2.768958 5.139435 16 H 1.814450 2.730486 4.504979 4.288473 4.798846 17 H 4.744205 4.574566 2.641046 1.771356 4.022055 18 S 3.509554 4.375336 3.972056 2.412170 5.069729 19 O 4.233608 4.406083 4.100028 3.578199 5.026075 11 12 13 14 15 11 C 0.000000 12 H 3.406893 0.000000 13 H 2.161967 2.482196 0.000000 14 H 1.088418 4.304408 2.488343 0.000000 15 O 4.911528 4.963036 6.205915 5.868500 0.000000 16 H 4.072468 5.433070 5.863590 4.789663 2.040567 17 H 4.816157 2.398997 4.707715 5.882850 3.582902 18 S 5.234898 4.321828 6.030577 6.275128 1.667547 19 O 5.155768 4.470288 5.921205 6.115024 2.608050 16 17 18 19 16 H 0.000000 17 H 4.818700 0.000000 18 S 3.191401 2.435996 0.000000 19 O 3.273887 2.969669 1.459648 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 -0.518346 1.715710 -0.312248 2 6 0 0.631455 0.762425 -0.160162 3 6 0 0.529417 -0.620009 -0.378858 4 6 0 -0.766155 -1.239154 -0.773606 5 1 0 1.950699 2.386821 0.397927 6 1 0 -0.392383 2.358866 -1.210736 7 6 0 1.869921 1.315338 0.216392 8 6 0 1.667708 -1.433618 -0.220503 9 1 0 -0.923854 -1.145207 -1.866303 10 6 0 2.891153 -0.875945 0.143328 11 6 0 2.993602 0.505563 0.362084 12 1 0 1.587919 -2.507276 -0.382074 13 1 0 3.768078 -1.510428 0.261740 14 1 0 3.948786 0.940798 0.649921 15 8 0 -1.796312 1.119803 -0.533759 16 1 0 -0.625864 2.358436 0.588629 17 1 0 -0.798115 -2.321214 -0.547629 18 16 0 -2.155021 -0.393793 0.067132 19 8 0 -1.932120 -0.500050 1.505741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0548310 0.7656850 0.6438677 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 344.2472351910 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.022303 0.002761 -0.001649 Ang= 2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775062127813E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-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 -0.000217709 0.001806560 -0.000119630 2 6 -0.002839877 0.001304335 0.001109027 3 6 0.001146349 -0.001761047 -0.000207070 4 6 -0.001155471 -0.001502215 -0.000978539 5 1 -0.000011477 -0.000090341 0.000062713 6 1 -0.000137233 0.000059942 -0.000086461 7 6 0.000454393 -0.000409964 -0.000001118 8 6 0.000512931 0.000047653 0.000084321 9 1 -0.000064219 -0.000023266 -0.000059094 10 6 -0.000108720 0.001282915 0.000093694 11 6 -0.000212411 -0.001456994 -0.000233821 12 1 -0.000126360 0.000044927 -0.000017713 13 1 0.000117885 -0.000023924 -0.000020180 14 1 0.000119286 0.000000025 -0.000003855 15 8 0.001832232 0.005054435 0.001202408 16 1 0.000096882 -0.000194478 0.000076120 17 1 -0.000218322 0.000597643 0.000102381 18 16 0.001069102 -0.005670777 0.000215313 19 8 -0.000257263 0.000934571 -0.001218496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005670777 RMS 0.001287952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005130912 RMS 0.000768574 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 12 13 DE= -1.30D-04 DEPred=-1.57D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-01 DXNew= 3.4497D+00 2.7951D+00 Trust test= 8.30D-01 RLast= 9.32D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00766 0.01485 0.01664 0.01683 Eigenvalues --- 0.02070 0.02090 0.02111 0.02118 0.02121 Eigenvalues --- 0.02161 0.04422 0.05704 0.06116 0.07035 Eigenvalues --- 0.07267 0.09696 0.10742 0.12069 0.12410 Eigenvalues --- 0.13804 0.15997 0.16000 0.16006 0.16037 Eigenvalues --- 0.20813 0.21953 0.22008 0.22616 0.24005 Eigenvalues --- 0.24727 0.25563 0.30997 0.32399 0.32756 Eigenvalues --- 0.32936 0.33375 0.34653 0.34891 0.34922 Eigenvalues --- 0.35003 0.35063 0.37802 0.39726 0.41667 Eigenvalues --- 0.44055 0.45746 0.46273 0.49243 0.59076 Eigenvalues --- 0.85531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.10365715D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48773 1.76303 -1.74310 1.16349 -0.67115 Iteration 1 RMS(Cart)= 0.04003710 RMS(Int)= 0.00398018 Iteration 2 RMS(Cart)= 0.00133311 RMS(Int)= 0.00383070 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00383070 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00383070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83706 0.00245 0.00478 0.00094 0.00271 2.83978 R2 2.10159 -0.00005 -0.00020 0.00033 0.00013 2.10173 R3 2.69733 0.00216 0.00077 -0.00080 -0.00313 2.69420 R4 2.10111 -0.00019 0.00132 -0.00042 0.00089 2.10201 R5 2.65193 0.00216 -0.00130 0.00104 -0.00178 2.65015 R6 2.65996 -0.00048 0.00405 -0.00195 0.00115 2.66111 R7 2.81415 -0.00083 -0.00402 0.00215 0.00115 2.81531 R8 2.66092 -0.00047 0.00231 0.00001 0.00182 2.66274 R9 2.09383 -0.00007 0.00123 0.00041 0.00164 2.09547 R10 2.08978 -0.00059 0.00322 -0.00199 0.00123 2.09101 R11 3.45899 0.00039 -0.00486 -0.00350 -0.00520 3.45378 R12 2.05933 -0.00009 0.00021 -0.00029 -0.00008 2.05925 R13 2.63183 0.00030 -0.00109 -0.00087 -0.00145 2.63037 R14 2.63221 -0.00013 -0.00171 -0.00069 -0.00145 2.63077 R15 2.05730 -0.00006 0.00012 0.00000 0.00012 2.05741 R16 2.65028 -0.00128 0.00143 -0.00276 0.00014 2.65042 R17 2.05762 -0.00008 0.00026 -0.00054 -0.00027 2.05735 R18 2.05681 -0.00011 0.00045 -0.00068 -0.00023 2.05659 R19 3.15121 0.00513 0.00836 0.00549 0.01310 3.16430 R20 2.75833 0.00132 -0.00262 0.00216 -0.00046 2.75788 A1 1.94154 0.00019 -0.00438 0.00128 0.00279 1.94434 A2 2.02232 -0.00025 0.01865 -0.00230 -0.00341 2.01890 A3 1.93803 -0.00011 -0.00651 -0.00113 -0.00464 1.93339 A4 1.79002 -0.00016 -0.00457 -0.00336 -0.00236 1.78767 A5 1.90843 -0.00001 -0.00003 0.00040 -0.00080 1.90763 A6 1.85511 0.00035 -0.00335 0.00522 0.00890 1.86401 A7 2.15800 0.00001 0.01621 -0.00043 0.00373 2.16173 A8 2.03927 0.00057 -0.01363 0.00062 -0.00378 2.03549 A9 2.08590 -0.00058 -0.00255 -0.00015 0.00006 2.08596 A10 2.11079 0.00118 0.00817 0.00428 0.00648 2.11727 A11 2.08621 -0.00023 0.00034 -0.00137 -0.00102 2.08519 A12 2.08618 -0.00095 -0.00833 -0.00291 -0.00547 2.08071 A13 1.92835 -0.00007 -0.00129 -0.00200 -0.00342 1.92492 A14 1.95820 -0.00007 -0.00696 0.00157 -0.00408 1.95412 A15 1.92448 -0.00008 0.01373 0.00167 0.01290 1.93738 A16 1.85498 0.00005 -0.00059 -0.00013 -0.00111 1.85386 A17 1.88159 -0.00007 -0.00310 0.00012 -0.00297 1.87862 A18 1.91358 0.00025 -0.00209 -0.00137 -0.00194 1.91164 A19 2.08979 -0.00009 -0.00196 -0.00002 -0.00086 2.08894 A20 2.10538 0.00020 0.00205 0.00079 0.00059 2.10597 A21 2.08801 -0.00012 -0.00009 -0.00078 0.00026 2.08827 A22 2.10375 0.00015 0.00159 0.00073 0.00094 2.10469 A23 2.08737 0.00005 -0.00200 0.00082 -0.00050 2.08686 A24 2.09207 -0.00020 0.00043 -0.00156 -0.00045 2.09162 A25 2.09357 0.00024 -0.00094 -0.00002 -0.00031 2.09326 A26 2.09728 -0.00021 0.00159 -0.00060 0.00066 2.09794 A27 2.09233 -0.00003 -0.00063 0.00060 -0.00035 2.09197 A28 2.09151 0.00021 -0.00050 0.00007 -0.00023 2.09127 A29 2.09813 -0.00015 0.00144 -0.00066 0.00068 2.09881 A30 2.09354 -0.00005 -0.00093 0.00059 -0.00044 2.09309 A31 2.11253 -0.00111 0.01463 -0.01103 -0.01585 2.09667 A32 1.66139 0.00110 0.01531 -0.00387 0.00120 1.66259 A33 1.87885 0.00012 0.00211 0.00243 0.00452 1.88337 A34 1.96967 -0.00115 -0.01002 -0.00605 -0.01442 1.95525 D1 -1.90061 -0.00054 -0.04541 -0.04362 -0.08795 -1.98856 D2 1.23469 -0.00014 -0.04468 -0.03612 -0.07883 1.15586 D3 0.13450 -0.00077 -0.04181 -0.04860 -0.09127 0.04324 D4 -3.01338 -0.00037 -0.04108 -0.04110 -0.08215 -3.09553 D5 2.25280 -0.00059 -0.03765 -0.04424 -0.08562 2.16717 D6 -0.89509 -0.00018 -0.03692 -0.03674 -0.07651 -0.97160 D7 0.50935 -0.00049 0.03927 0.05904 0.09447 0.60382 D8 2.62768 -0.00050 0.04140 0.05700 0.09440 2.72208 D9 -1.65272 -0.00045 0.03857 0.05800 0.09589 -1.55682 D10 -0.01014 0.00011 0.00717 0.01009 0.01825 0.00811 D11 3.13342 0.00029 0.00073 0.00765 0.00936 -3.14040 D12 3.13791 -0.00030 0.00652 0.00240 0.00889 -3.13639 D13 -0.00172 -0.00013 0.00009 -0.00005 0.00001 -0.00171 D14 0.01785 -0.00027 -0.00259 -0.00564 -0.00870 0.00915 D15 -3.12604 -0.00028 0.00001 -0.01060 -0.01108 -3.13712 D16 -3.12976 0.00011 -0.00173 0.00154 0.00002 -3.12974 D17 0.00953 0.00011 0.00087 -0.00343 -0.00236 0.00717 D18 1.44673 0.00018 0.02786 0.01338 0.04121 1.48794 D19 -2.76990 0.00015 0.02140 0.01290 0.03495 -2.73496 D20 -0.63151 0.00036 0.02364 0.01343 0.03889 -0.59262 D21 -1.69683 0.00001 0.03451 0.01583 0.05008 -1.64675 D22 0.36972 -0.00002 0.02805 0.01534 0.04381 0.41353 D23 2.50812 0.00019 0.03028 0.01588 0.04776 2.55587 D24 -0.00611 0.00005 -0.00074 0.00296 0.00207 -0.00404 D25 3.13303 -0.00002 0.00312 -0.00265 0.00032 3.13335 D26 3.13742 0.00022 -0.00753 0.00054 -0.00665 3.13078 D27 -0.00662 0.00015 -0.00367 -0.00506 -0.00839 -0.01501 D28 1.00564 -0.00057 -0.02360 -0.00410 -0.03070 0.97495 D29 -1.01869 0.00021 -0.01959 0.00336 -0.01675 -1.03544 D30 -1.10085 -0.00039 -0.02839 -0.00273 -0.03233 -1.13318 D31 -3.12518 0.00039 -0.02438 0.00473 -0.01838 3.13963 D32 -3.11315 -0.00054 -0.02485 -0.00192 -0.02839 -3.14154 D33 1.14571 0.00024 -0.02084 0.00554 -0.01444 1.13127 D34 -0.00949 -0.00002 -0.00117 0.00399 0.00265 -0.00684 D35 3.13760 -0.00001 -0.00314 0.00547 0.00227 3.13987 D36 3.12981 -0.00002 0.00142 -0.00097 0.00027 3.13008 D37 -0.00629 -0.00002 -0.00055 0.00051 -0.00012 -0.00640 D38 0.00621 0.00004 0.00046 -0.00242 -0.00179 0.00442 D39 -3.13898 -0.00004 0.00359 -0.00654 -0.00289 3.14131 D40 -3.13293 0.00012 -0.00339 0.00320 -0.00004 -3.13297 D41 0.00506 0.00003 -0.00026 -0.00092 -0.00114 0.00393 D42 0.00159 -0.00006 0.00049 -0.00106 -0.00057 0.00103 D43 3.13770 -0.00007 0.00248 -0.00254 -0.00018 3.13752 D44 -3.13641 0.00002 -0.00265 0.00305 0.00052 -3.13589 D45 -0.00030 0.00002 -0.00066 0.00157 0.00091 0.00061 D46 -0.99880 0.00067 -0.00669 -0.03450 -0.03644 -1.03524 D47 0.94958 0.00104 0.00029 -0.03529 -0.03461 0.91497 Item Value Threshold Converged? Maximum Force 0.005131 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.143124 0.001800 NO RMS Displacement 0.039859 0.001200 NO Predicted change in Energy=-1.153528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398931 1.629696 0.334090 2 6 0 -0.757107 0.679316 0.197728 3 6 0 -0.620740 -0.715756 0.154179 4 6 0 0.715785 -1.366473 0.252973 5 1 0 -2.147640 2.338314 0.129732 6 1 0 0.364626 2.174093 1.303321 7 6 0 -2.039424 1.254222 0.107358 8 6 0 -1.769644 -1.520859 0.022709 9 1 0 1.001441 -1.498693 1.316236 10 6 0 -3.033770 -0.943477 -0.059011 11 6 0 -3.170064 0.451760 -0.015880 12 1 0 -1.664936 -2.603745 -0.019030 13 1 0 -3.917208 -1.571536 -0.160754 14 1 0 -4.158038 0.903108 -0.083599 15 8 0 1.691738 1.029414 0.364993 16 1 0 0.405756 2.364998 -0.500519 17 1 0 0.717788 -2.377962 -0.195655 18 16 0 2.003401 -0.342460 -0.543138 19 8 0 1.634530 -0.166892 -1.944201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502745 0.000000 3 C 2.563833 1.402397 0.000000 4 C 3.013968 2.521451 1.489796 0.000000 5 H 2.651212 2.165752 3.414581 4.683998 0.000000 6 H 1.112185 2.171401 3.262315 3.709737 2.777726 7 C 2.477492 1.408198 2.428100 3.805315 1.089709 8 C 3.837405 2.428298 1.409062 2.500842 3.879117 9 H 3.333834 3.014510 2.143558 1.108877 5.103638 10 C 4.308037 2.807590 2.433109 3.786214 3.404556 11 C 3.774618 2.433058 2.809104 4.298613 2.150730 12 H 4.722950 3.413154 2.164451 2.696786 4.967804 13 H 5.396463 3.896291 3.420270 4.655947 4.301474 14 H 4.633396 3.419877 3.897401 5.386875 2.479319 15 O 1.425707 2.479392 2.904757 2.589461 4.063174 16 H 1.112334 2.163637 3.312607 3.819390 2.630164 17 H 4.055073 3.417164 2.162630 1.106517 5.528093 18 S 2.689470 3.035343 2.740751 1.827663 4.987027 19 O 3.153576 3.320219 3.129008 2.666582 4.988192 6 7 8 9 10 6 H 0.000000 7 C 2.838300 0.000000 8 C 4.455081 2.789449 0.000000 9 H 3.727607 4.276306 3.058205 0.000000 10 C 4.808772 2.417909 1.392143 4.299127 0.000000 11 C 4.147379 1.391934 2.419482 4.793773 1.402541 12 H 5.356815 3.878160 1.088736 3.180195 2.152160 13 H 5.874296 3.403361 2.155982 5.136139 1.088703 14 H 4.898309 2.155984 3.404606 5.860752 2.162050 15 O 1.987957 3.746797 4.313029 2.787956 5.138336 16 H 1.814380 2.753588 4.483974 4.310864 4.792836 17 H 4.805503 4.570208 2.640005 1.771832 4.018781 18 S 3.525341 4.395108 3.993078 2.407918 5.095948 19 O 4.199913 4.441442 4.158168 3.578399 5.094119 11 12 13 14 15 11 C 0.000000 12 H 3.406102 0.000000 13 H 2.161699 2.481587 0.000000 14 H 1.088298 4.303225 2.487532 0.000000 15 O 4.910791 4.961308 6.204968 5.868310 0.000000 16 H 4.084341 5.404442 5.856600 4.810318 2.046129 17 H 4.811968 2.399905 4.704756 5.878065 3.587913 18 S 5.260563 4.341059 6.058916 6.302852 1.674477 19 O 5.213950 4.531116 5.997959 6.177426 2.601307 16 17 18 19 16 H 0.000000 17 H 4.762979 0.000000 18 S 3.143980 2.432450 0.000000 19 O 3.163000 2.964229 1.459406 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 -0.519389 1.706051 -0.285230 2 6 0 0.636181 0.754885 -0.150392 3 6 0 0.535647 -0.629782 -0.348652 4 6 0 -0.757464 -1.265941 -0.726351 5 1 0 1.957710 2.391359 0.365356 6 1 0 -0.375514 2.400611 -1.141875 7 6 0 1.878845 1.317195 0.199774 8 6 0 1.680587 -1.436858 -0.196346 9 1 0 -0.899005 -1.226199 -1.825439 10 6 0 2.906269 -0.870840 0.143343 11 6 0 3.006673 0.513922 0.342029 12 1 0 1.602654 -2.512945 -0.342326 13 1 0 3.786835 -1.500403 0.259660 14 1 0 3.964099 0.955762 0.611295 15 8 0 -1.779422 1.108984 -0.582667 16 1 0 -0.655522 2.296257 0.647729 17 1 0 -0.788384 -2.336763 -0.449286 18 16 0 -2.166398 -0.394272 0.045303 19 8 0 -1.987402 -0.445373 1.492789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0747924 0.7595749 0.6382766 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 344.0573065344 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006936 0.002390 0.000370 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776781962749E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 -0.000781819 0.001697706 -0.000338730 2 6 -0.002517740 0.001919016 0.001060288 3 6 0.001058127 -0.002041587 0.000068387 4 6 -0.001113190 -0.001608093 -0.000849664 5 1 -0.000025611 -0.000045132 0.000120852 6 1 -0.000157086 -0.000065159 -0.000124011 7 6 0.000825393 -0.000226650 -0.000171202 8 6 0.001006467 -0.000036239 -0.000050289 9 1 -0.000192639 0.000013962 -0.000165648 10 6 -0.000330956 0.001225596 -0.000041553 11 6 -0.000511222 -0.001427871 -0.000164462 12 1 -0.000102216 0.000051970 0.000049274 13 1 0.000057199 -0.000096493 0.000031158 14 1 0.000043630 0.000065182 0.000024108 15 8 0.002168682 0.003563467 0.000915232 16 1 0.000148491 -0.000269215 0.000160735 17 1 -0.000166428 0.000623146 0.000117464 18 16 0.001031921 -0.004110870 0.001261056 19 8 -0.000441004 0.000767264 -0.001902995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004110870 RMS 0.001133410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003757370 RMS 0.000670994 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 13 14 DE= -1.72D-04 DEPred=-1.15D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 4.7008D+00 8.9264D-01 Trust test= 1.49D+00 RLast= 2.98D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00544 0.01461 0.01495 0.01679 Eigenvalues --- 0.02068 0.02087 0.02113 0.02117 0.02124 Eigenvalues --- 0.02186 0.04207 0.05409 0.05709 0.06856 Eigenvalues --- 0.07249 0.09841 0.10619 0.12088 0.12381 Eigenvalues --- 0.14003 0.15997 0.16000 0.16007 0.16035 Eigenvalues --- 0.20402 0.21788 0.22000 0.22612 0.23765 Eigenvalues --- 0.24500 0.25514 0.29469 0.32171 0.32414 Eigenvalues --- 0.32771 0.32953 0.33636 0.34886 0.34921 Eigenvalues --- 0.35010 0.35055 0.37277 0.39534 0.41567 Eigenvalues --- 0.43969 0.44559 0.45813 0.48635 0.58488 Eigenvalues --- 0.84039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.11703867D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.09313 -1.72655 0.50200 0.05177 0.07965 Iteration 1 RMS(Cart)= 0.02492696 RMS(Int)= 0.00315546 Iteration 2 RMS(Cart)= 0.00097175 RMS(Int)= 0.00303497 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00303497 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00303497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83978 0.00184 0.00321 -0.00099 0.00468 2.84446 R2 2.10173 -0.00014 -0.00100 -0.00045 -0.00146 2.10027 R3 2.69420 0.00232 0.00345 0.00122 0.00734 2.70154 R4 2.10201 -0.00030 -0.00038 -0.00072 -0.00110 2.10090 R5 2.65015 0.00233 0.00189 0.00236 0.00532 2.65547 R6 2.66111 -0.00051 -0.00214 -0.00050 -0.00191 2.65919 R7 2.81531 -0.00086 -0.00300 -0.00008 -0.00564 2.80967 R8 2.66274 -0.00066 -0.00093 -0.00081 -0.00137 2.66137 R9 2.09547 -0.00021 -0.00021 -0.00046 -0.00066 2.09481 R10 2.09101 -0.00062 -0.00019 -0.00070 -0.00090 2.09012 R11 3.45378 0.00046 -0.00103 -0.00052 -0.00405 3.44973 R12 2.05925 -0.00004 -0.00021 0.00017 -0.00004 2.05921 R13 2.63037 0.00066 0.00084 0.00157 0.00203 2.63240 R14 2.63077 0.00026 0.00026 0.00138 0.00090 2.63167 R15 2.05741 -0.00006 -0.00005 -0.00005 -0.00010 2.05732 R16 2.65042 -0.00097 -0.00263 0.00036 -0.00340 2.64702 R17 2.05735 0.00001 -0.00010 0.00034 0.00024 2.05759 R18 2.05659 -0.00001 -0.00029 0.00035 0.00007 2.05665 R19 3.16430 0.00376 0.01553 -0.00017 0.01591 3.18021 R20 2.75788 0.00203 0.00023 0.00178 0.00200 2.75988 A1 1.94434 0.00012 -0.00122 0.00002 -0.00550 1.93884 A2 2.01890 -0.00019 0.00088 -0.00165 0.01509 2.03400 A3 1.93339 -0.00007 0.00231 -0.00032 -0.00094 1.93245 A4 1.78767 -0.00009 0.00929 -0.00092 0.00398 1.79164 A5 1.90763 0.00003 -0.00047 0.00098 0.00145 1.90908 A6 1.86401 0.00021 -0.01080 0.00206 -0.01441 1.84960 A7 2.16173 -0.00020 -0.00842 -0.00116 -0.00025 2.16148 A8 2.03549 0.00067 0.00854 0.00100 0.00240 2.03789 A9 2.08596 -0.00047 -0.00014 0.00015 -0.00219 2.08377 A10 2.11727 0.00111 -0.00097 0.00296 0.00620 2.12347 A11 2.08519 -0.00016 0.00003 -0.00033 -0.00018 2.08500 A12 2.08071 -0.00094 0.00085 -0.00261 -0.00601 2.07470 A13 1.92492 -0.00013 0.00292 -0.00263 0.00019 1.92511 A14 1.95412 -0.00001 -0.00224 0.00000 -0.00301 1.95112 A15 1.93738 -0.00015 0.00066 0.00161 0.00406 1.94144 A16 1.85386 0.00005 0.00009 0.00042 0.00074 1.85460 A17 1.87862 0.00002 0.00238 0.00069 0.00314 1.88176 A18 1.91164 0.00023 -0.00385 -0.00011 -0.00509 1.90655 A19 2.08894 -0.00005 0.00040 -0.00006 -0.00052 2.08841 A20 2.10597 0.00015 -0.00022 0.00010 0.00161 2.10758 A21 2.08827 -0.00010 -0.00019 -0.00002 -0.00108 2.08719 A22 2.10469 0.00014 -0.00061 0.00031 0.00070 2.10539 A23 2.08686 0.00003 0.00149 -0.00016 0.00083 2.08769 A24 2.09162 -0.00016 -0.00089 -0.00013 -0.00152 2.09010 A25 2.09326 0.00022 0.00056 0.00008 0.00013 2.09339 A26 2.09794 -0.00022 -0.00110 -0.00050 -0.00133 2.09660 A27 2.09197 0.00001 0.00052 0.00043 0.00121 2.09318 A28 2.09127 0.00013 0.00040 -0.00032 -0.00007 2.09120 A29 2.09881 -0.00015 -0.00087 -0.00028 -0.00108 2.09773 A30 2.09309 0.00001 0.00047 0.00060 0.00115 2.09424 A31 2.09667 -0.00089 0.01008 -0.00703 0.01904 2.11571 A32 1.66259 0.00100 0.02348 -0.00087 0.03059 1.69319 A33 1.88337 -0.00005 -0.00083 -0.00082 -0.00126 1.88211 A34 1.95525 -0.00083 -0.01397 -0.00145 -0.01696 1.93829 D1 -1.98856 -0.00045 0.06869 -0.02402 0.04372 -1.94484 D2 1.15586 -0.00009 0.07377 -0.02140 0.05073 1.20659 D3 0.04324 -0.00061 0.08052 -0.02632 0.05512 0.09836 D4 -3.09553 -0.00025 0.08560 -0.02371 0.06213 -3.03340 D5 2.16717 -0.00053 0.06853 -0.02506 0.04629 2.21346 D6 -0.97160 -0.00017 0.07362 -0.02245 0.05330 -0.91829 D7 0.60382 -0.00048 -0.15422 0.03296 -0.11880 0.48503 D8 2.72208 -0.00050 -0.14850 0.03143 -0.11435 2.60773 D9 -1.55682 -0.00042 -0.14942 0.03291 -0.11653 -1.67335 D10 0.00811 0.00012 0.00639 0.00191 0.00766 0.01577 D11 -3.14040 0.00030 0.00476 0.00514 0.00908 -3.13132 D12 -3.13639 -0.00025 0.00107 -0.00078 0.00048 -3.13590 D13 -0.00171 -0.00007 -0.00056 0.00246 0.00190 0.00019 D14 0.00915 -0.00029 -0.00368 -0.00703 -0.01032 -0.00116 D15 -3.13712 -0.00024 -0.00635 -0.00141 -0.00734 3.13872 D16 -3.12974 0.00005 0.00106 -0.00453 -0.00364 -3.13338 D17 0.00717 0.00011 -0.00161 0.00109 -0.00066 0.00650 D18 1.48794 0.00020 -0.01810 0.01351 -0.00472 1.48322 D19 -2.73496 0.00017 -0.01730 0.01231 -0.00557 -2.74053 D20 -0.59262 0.00035 -0.02320 0.01333 -0.01137 -0.60399 D21 -1.64675 0.00002 -0.01654 0.01028 -0.00615 -1.65291 D22 0.41353 -0.00001 -0.01575 0.00908 -0.00701 0.40653 D23 2.55587 0.00017 -0.02165 0.01010 -0.01280 2.54307 D24 -0.00404 0.00000 0.00186 -0.00336 -0.00137 -0.00542 D25 3.13335 0.00000 -0.00156 0.00138 -0.00007 3.13329 D26 3.13078 0.00018 0.00045 -0.00017 0.00006 3.13083 D27 -0.01501 0.00018 -0.00297 0.00457 0.00136 -0.01365 D28 0.97495 -0.00044 -0.02843 -0.00592 -0.03244 0.94251 D29 -1.03544 0.00007 -0.02248 -0.00380 -0.02612 -1.06156 D30 -1.13318 -0.00021 -0.03378 -0.00409 -0.03713 -1.17031 D31 3.13963 0.00030 -0.02782 -0.00197 -0.03082 3.10881 D32 -3.14154 -0.00040 -0.03320 -0.00490 -0.03706 3.10459 D33 1.13127 0.00011 -0.02724 -0.00277 -0.03075 1.10052 D34 -0.00684 -0.00007 0.00248 -0.00376 -0.00114 -0.00798 D35 3.13987 -0.00006 0.00283 -0.00404 -0.00117 3.13869 D36 3.13008 -0.00001 -0.00018 0.00185 0.00183 3.13191 D37 -0.00640 0.00000 0.00016 0.00157 0.00180 -0.00461 D38 0.00442 0.00005 -0.00100 0.00070 -0.00042 0.00399 D39 3.14131 0.00003 -0.00369 0.00504 0.00130 -3.14058 D40 -3.13297 0.00005 0.00242 -0.00405 -0.00173 -3.13471 D41 0.00393 0.00003 -0.00027 0.00029 -0.00002 0.00391 D42 0.00103 -0.00002 -0.00118 0.00286 0.00167 0.00270 D43 3.13752 -0.00003 -0.00153 0.00314 0.00170 3.13922 D44 -3.13589 0.00001 0.00152 -0.00146 -0.00003 -3.13592 D45 0.00061 0.00000 0.00116 -0.00118 -0.00001 0.00060 D46 -1.03524 0.00056 0.12338 -0.01757 0.10215 -0.93309 D47 0.91497 0.00076 0.13047 -0.01927 0.11044 1.02541 Item Value Threshold Converged? Maximum Force 0.003757 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.130306 0.001800 NO RMS Displacement 0.024935 0.001200 NO Predicted change in Energy=-2.083272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396973 1.640620 0.338697 2 6 0 -0.759438 0.686406 0.204953 3 6 0 -0.619647 -0.711078 0.158940 4 6 0 0.711184 -1.366148 0.260831 5 1 0 -2.155680 2.339025 0.138483 6 1 0 0.385037 2.147229 1.327861 7 6 0 -2.042966 1.255531 0.111024 8 6 0 -1.765694 -1.517636 0.019467 9 1 0 0.994523 -1.498019 1.324390 10 6 0 -3.031425 -0.943219 -0.066314 11 6 0 -3.171771 0.449665 -0.018775 12 1 0 -1.659592 -2.600254 -0.024283 13 1 0 -3.912027 -1.574643 -0.173066 14 1 0 -4.160368 0.899507 -0.087967 15 8 0 1.706063 1.067732 0.296038 16 1 0 0.371239 2.405361 -0.467838 17 1 0 0.706103 -2.377876 -0.186061 18 16 0 2.006310 -0.360614 -0.541707 19 8 0 1.656604 -0.224522 -1.953141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505223 0.000000 3 C 2.568328 1.405212 0.000000 4 C 3.024144 2.525634 1.486812 0.000000 5 H 2.654033 2.164499 3.415105 4.686383 0.000000 6 H 1.111414 2.169043 3.247412 3.686291 2.811876 7 C 2.480611 1.407185 2.428103 3.805389 1.089686 8 C 3.841043 2.429970 1.408336 2.493216 3.878154 9 H 3.343607 3.016825 2.140817 1.108526 5.104220 10 C 4.312096 2.809127 2.433373 3.780610 3.403233 11 C 3.779165 2.434225 2.809314 4.295660 2.151011 12 H 4.727179 3.415400 2.164265 2.687914 4.966797 13 H 5.400675 3.897955 3.419903 4.648205 4.301001 14 H 4.636879 3.420167 3.897647 5.383946 2.478359 15 O 1.429593 2.496477 2.931192 2.629600 4.068669 16 H 1.111751 2.164690 3.329699 3.856268 2.599490 17 H 4.064387 3.419141 2.157512 1.106043 5.526688 18 S 2.714777 3.050101 2.740325 1.825519 5.007281 19 O 3.212156 3.365177 3.143078 2.664357 5.047788 6 7 8 9 10 6 H 0.000000 7 C 2.858499 0.000000 8 C 4.446208 2.788497 0.000000 9 H 3.695851 4.275586 3.053197 0.000000 10 C 4.813191 2.417231 1.392619 4.295361 0.000000 11 C 4.164857 1.393007 2.418427 4.791198 1.400744 12 H 5.342976 3.877159 1.088685 3.174613 2.151618 13 H 5.879614 3.403525 2.155704 5.130544 1.088830 14 H 4.921594 2.156326 3.404201 5.857969 2.161163 15 O 1.993760 3.758286 4.337478 2.854273 5.159362 16 H 1.814210 2.735978 4.493757 4.340154 4.790860 17 H 4.782428 4.565883 2.625269 1.771665 4.005209 18 S 3.523221 4.408471 3.985176 2.408261 5.093546 19 O 4.243472 4.487555 4.156374 3.578038 5.104337 11 12 13 14 15 11 C 0.000000 12 H 3.404222 0.000000 13 H 2.160927 2.479411 0.000000 14 H 1.088334 4.301892 2.488038 0.000000 15 O 4.926903 4.988422 6.226165 5.881392 0.000000 16 H 4.071772 5.420073 5.854373 4.790341 2.038262 17 H 4.802175 2.381625 4.687481 5.867999 3.620021 18 S 5.267118 4.326956 6.052807 6.310444 1.682896 19 O 5.244950 4.512399 6.000095 6.211238 2.594451 16 17 18 19 16 H 0.000000 17 H 4.803216 0.000000 18 S 3.213958 2.426184 0.000000 19 O 3.282464 2.943290 1.460466 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 -0.503809 1.725513 -0.285583 2 6 0 0.647201 0.764318 -0.155287 3 6 0 0.536155 -0.621721 -0.358227 4 6 0 -0.753245 -1.253153 -0.744685 5 1 0 1.982150 2.385496 0.368878 6 1 0 -0.372842 2.388991 -1.167562 7 6 0 1.892853 1.312230 0.202924 8 6 0 1.672588 -1.438267 -0.199529 9 1 0 -0.889639 -1.207519 -1.843841 10 6 0 2.901560 -0.883818 0.149186 11 6 0 3.013469 0.497939 0.349955 12 1 0 1.587658 -2.513358 -0.348530 13 1 0 3.775110 -1.522686 0.268804 14 1 0 3.973036 0.931806 0.624657 15 8 0 -1.792830 1.151222 -0.514384 16 1 0 -0.603752 2.346137 0.631383 17 1 0 -0.783229 -2.324919 -0.473113 18 16 0 -2.167227 -0.396672 0.029662 19 8 0 -2.011356 -0.495652 1.478410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0610075 0.7578542 0.6338111 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 343.5678275727 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006817 0.000617 0.001388 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777081159832E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-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 0.000008190 -0.000669276 -0.001162305 2 6 0.000396666 0.000034382 0.000084097 3 6 -0.000816310 0.000495790 -0.000105843 4 6 0.000511234 0.000059238 0.000278384 5 1 -0.000067034 0.000046025 -0.000022622 6 1 0.000190433 -0.000048457 0.000053492 7 6 0.000825723 -0.000015537 0.000201681 8 6 0.000561950 0.000101919 0.000107750 9 1 0.000017491 -0.000068513 0.000055054 10 6 -0.000488486 0.000339350 0.000032445 11 6 -0.000227610 -0.000322521 -0.000047099 12 1 -0.000067469 -0.000032282 -0.000010640 13 1 0.000014831 -0.000069408 -0.000039082 14 1 0.000026065 0.000094305 -0.000008592 15 8 -0.000751934 -0.001494749 0.000812003 16 1 -0.000037881 -0.000089851 -0.000009531 17 1 0.000131154 -0.000093097 0.000000794 18 16 0.000006024 0.001998080 0.000508174 19 8 -0.000233038 -0.000265398 -0.000728160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001998080 RMS 0.000482724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421914 RMS 0.000281383 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 13 14 15 DE= -2.99D-05 DEPred=-2.08D-04 R= 1.44D-01 Trust test= 1.44D-01 RLast= 2.99D-01 DXMaxT set to 2.80D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00720 0.01486 0.01547 0.01680 Eigenvalues --- 0.02069 0.02085 0.02112 0.02117 0.02124 Eigenvalues --- 0.02185 0.04415 0.05645 0.05844 0.06849 Eigenvalues --- 0.07186 0.09888 0.10935 0.12239 0.12468 Eigenvalues --- 0.14344 0.15973 0.16000 0.16001 0.16021 Eigenvalues --- 0.20690 0.22000 0.22113 0.22625 0.23624 Eigenvalues --- 0.24557 0.25658 0.31116 0.32406 0.32738 Eigenvalues --- 0.32913 0.33535 0.33931 0.34885 0.34924 Eigenvalues --- 0.35009 0.35053 0.37282 0.39654 0.41689 Eigenvalues --- 0.43520 0.44508 0.45798 0.48949 0.58875 Eigenvalues --- 0.82473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.42996665D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.39838 1.87022 -1.72496 1.17999 0.07313 Iteration 1 RMS(Cart)= 0.07418540 RMS(Int)= 0.00642460 Iteration 2 RMS(Cart)= 0.00675057 RMS(Int)= 0.00287734 Iteration 3 RMS(Cart)= 0.00004254 RMS(Int)= 0.00287704 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00287704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84446 -0.00102 -0.00395 -0.00092 -0.00238 2.84208 R2 2.10027 0.00002 -0.00004 -0.00034 -0.00038 2.09989 R3 2.70154 -0.00094 0.00102 0.00136 0.00474 2.70628 R4 2.10090 -0.00005 -0.00019 -0.00090 -0.00109 2.09981 R5 2.65547 -0.00065 -0.00144 0.00279 0.00280 2.65826 R6 2.65919 -0.00051 -0.00239 -0.00049 -0.00218 2.65701 R7 2.80967 0.00058 0.00023 -0.00038 -0.00232 2.80735 R8 2.66137 -0.00015 -0.00219 -0.00067 -0.00249 2.65888 R9 2.09481 0.00007 -0.00159 -0.00056 -0.00216 2.09265 R10 2.09012 0.00008 -0.00009 -0.00138 -0.00146 2.08866 R11 3.44973 0.00007 0.01106 -0.00118 0.00739 3.45712 R12 2.05921 0.00005 -0.00023 0.00009 -0.00014 2.05907 R13 2.63240 0.00023 0.00041 0.00131 0.00135 2.63375 R14 2.63167 0.00045 0.00086 0.00106 0.00122 2.63289 R15 2.05732 0.00003 -0.00015 -0.00006 -0.00021 2.05710 R16 2.64702 -0.00016 -0.00015 0.00022 -0.00102 2.64600 R17 2.05759 0.00003 -0.00011 0.00028 0.00017 2.05776 R18 2.05665 0.00002 -0.00024 0.00028 0.00004 2.05669 R19 3.18021 -0.00142 -0.01265 0.00137 -0.01120 3.16901 R20 2.75988 0.00073 -0.00248 0.00075 -0.00173 2.75815 A1 1.93884 -0.00013 0.00025 -0.00036 -0.00386 1.93498 A2 2.03400 0.00034 -0.01089 -0.00027 0.00379 2.03779 A3 1.93245 0.00005 0.01133 -0.00012 0.00816 1.94061 A4 1.79164 -0.00026 0.01426 -0.00057 0.00995 1.80159 A5 1.90908 0.00007 -0.00180 0.00069 -0.00021 1.90887 A6 1.84960 -0.00008 -0.01348 0.00070 -0.01853 1.83107 A7 2.16148 0.00003 -0.01773 -0.00171 -0.01037 2.15112 A8 2.03789 -0.00026 0.01547 0.00170 0.01027 2.04816 A9 2.08377 0.00023 0.00224 0.00000 0.00013 2.08390 A10 2.12347 -0.00042 -0.01910 0.00281 -0.01187 2.11160 A11 2.08500 0.00000 0.00193 -0.00038 0.00153 2.08653 A12 2.07470 0.00042 0.01705 -0.00241 0.01033 2.08503 A13 1.92511 0.00005 0.01018 -0.00217 0.00770 1.93282 A14 1.95112 0.00011 0.00505 0.00087 0.00531 1.95642 A15 1.94144 -0.00010 -0.02167 0.00026 -0.01948 1.92196 A16 1.85460 -0.00006 0.00067 0.00010 0.00104 1.85564 A17 1.88176 0.00002 0.00367 0.00054 0.00442 1.88618 A18 1.90655 -0.00003 0.00290 0.00038 0.00192 1.90847 A19 2.08841 0.00004 0.00242 -0.00019 0.00139 2.08980 A20 2.10758 0.00004 -0.00325 0.00011 -0.00144 2.10614 A21 2.08719 -0.00009 0.00081 0.00009 0.00005 2.08724 A22 2.10539 -0.00001 -0.00332 0.00027 -0.00203 2.10335 A23 2.08769 0.00008 0.00199 -0.00018 0.00130 2.08899 A24 2.09010 -0.00007 0.00131 -0.00007 0.00073 2.09083 A25 2.09339 -0.00015 0.00122 0.00017 0.00093 2.09432 A26 2.09660 0.00001 -0.00083 -0.00040 -0.00100 2.09560 A27 2.09318 0.00014 -0.00041 0.00025 0.00007 2.09325 A28 2.09120 -0.00011 0.00118 -0.00020 0.00086 2.09207 A29 2.09773 -0.00004 -0.00086 -0.00015 -0.00095 2.09678 A30 2.09424 0.00015 -0.00032 0.00035 0.00009 2.09433 A31 2.11571 0.00007 0.01828 -0.00493 0.02828 2.14399 A32 1.69319 -0.00027 0.00092 -0.00097 0.00709 1.70028 A33 1.88211 -0.00003 -0.00612 0.00024 -0.00550 1.87661 A34 1.93829 0.00042 0.01872 -0.00323 0.01389 1.95218 D1 -1.94484 0.00014 0.19058 -0.01383 0.17611 -1.76873 D2 1.20659 0.00010 0.17652 -0.01274 0.16226 1.36885 D3 0.09836 -0.00007 0.20199 -0.01503 0.18887 0.28723 D4 -3.03340 -0.00012 0.18793 -0.01394 0.17502 -2.85838 D5 2.21346 0.00012 0.18490 -0.01438 0.17342 2.38688 D6 -0.91829 0.00007 0.17084 -0.01329 0.15957 -0.75872 D7 0.48503 0.00049 -0.25225 0.02208 -0.22872 0.25631 D8 2.60773 0.00032 -0.24763 0.02107 -0.22410 2.38363 D9 -1.67335 0.00026 -0.24906 0.02186 -0.22729 -1.90064 D10 0.01577 0.00002 -0.02605 -0.00139 -0.02799 -0.01223 D11 -3.13132 -0.00001 -0.01819 0.00359 -0.01556 3.13630 D12 -3.13590 0.00006 -0.01180 -0.00250 -0.01383 3.13345 D13 0.00019 0.00003 -0.00394 0.00248 -0.00140 -0.00120 D14 -0.00116 0.00003 0.02090 -0.00574 0.01563 0.01446 D15 3.13872 0.00000 0.01545 -0.00020 0.01570 -3.12876 D16 -3.13338 -0.00001 0.00732 -0.00469 0.00240 -3.13098 D17 0.00650 -0.00005 0.00187 0.00084 0.00248 0.00898 D18 1.48322 0.00001 -0.08434 0.00810 -0.07662 1.40661 D19 -2.74053 0.00004 -0.07333 0.00737 -0.06683 -2.80736 D20 -0.60399 0.00001 -0.08134 0.00867 -0.07456 -0.67855 D21 -1.65291 0.00004 -0.09226 0.00314 -0.08901 -1.74191 D22 0.40653 0.00006 -0.08124 0.00241 -0.07922 0.32730 D23 2.54307 0.00004 -0.08926 0.00371 -0.08695 2.45612 D24 -0.00542 -0.00001 0.00219 -0.00314 -0.00079 -0.00621 D25 3.13329 -0.00001 -0.00298 0.00121 -0.00160 3.13168 D26 3.13083 -0.00003 0.01012 0.00172 0.01138 -3.14098 D27 -0.01365 -0.00004 0.00494 0.00607 0.01057 -0.00308 D28 0.94251 0.00019 0.03635 -0.00169 0.03614 0.97865 D29 -1.06156 -0.00015 0.01749 0.00215 0.01968 -1.04188 D30 -1.17031 0.00017 0.03478 0.00047 0.03566 -1.13465 D31 3.10881 -0.00016 0.01592 0.00431 0.01921 3.12801 D32 3.10459 0.00024 0.03045 -0.00013 0.03105 3.13564 D33 1.10052 -0.00009 0.01159 0.00371 0.01460 1.11511 D34 -0.00798 0.00003 0.00201 -0.00356 -0.00136 -0.00934 D35 3.13869 0.00003 0.00312 -0.00362 -0.00042 3.13827 D36 3.13191 -0.00001 -0.00344 0.00198 -0.00128 3.13063 D37 -0.00461 0.00000 -0.00232 0.00191 -0.00034 -0.00495 D38 0.00399 -0.00001 0.00168 0.00044 0.00193 0.00593 D39 -3.14058 -0.00002 -0.00395 0.00507 0.00107 -3.13951 D40 -3.13471 -0.00001 0.00686 -0.00391 0.00274 -3.13196 D41 0.00391 -0.00002 0.00123 0.00072 0.00188 0.00579 D42 0.00270 0.00000 -0.00378 0.00291 -0.00086 0.00184 D43 3.13922 0.00000 -0.00490 0.00297 -0.00179 3.13743 D44 -3.13592 0.00001 0.00184 -0.00171 0.00001 -3.13591 D45 0.00060 0.00001 0.00072 -0.00165 -0.00093 -0.00033 D46 -0.93309 -0.00042 0.13632 -0.01419 0.11892 -0.81417 D47 1.02541 -0.00047 0.13638 -0.01530 0.12029 1.14570 Item Value Threshold Converged? Maximum Force 0.001422 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.302124 0.001800 NO RMS Displacement 0.077389 0.001200 NO Predicted change in Energy=-3.857793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400768 1.633614 0.384374 2 6 0 -0.759058 0.691607 0.213103 3 6 0 -0.617597 -0.707505 0.177675 4 6 0 0.719435 -1.344262 0.295341 5 1 0 -2.154228 2.342651 0.105603 6 1 0 0.459529 2.002927 1.430773 7 6 0 -2.039406 1.259234 0.088880 8 6 0 -1.757969 -1.516487 0.020167 9 1 0 1.037294 -1.396056 1.354861 10 6 0 -3.022408 -0.942413 -0.093045 11 6 0 -3.164704 0.450090 -0.057567 12 1 0 -1.650126 -2.599070 -0.016862 13 1 0 -3.900288 -1.575458 -0.212750 14 1 0 -4.152001 0.898676 -0.149901 15 8 0 1.707737 1.095877 0.152882 16 1 0 0.320885 2.499061 -0.307961 17 1 0 0.719308 -2.383826 -0.080063 18 16 0 1.964368 -0.368218 -0.623513 19 8 0 1.543888 -0.323373 -2.020466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503964 0.000000 3 C 2.561373 1.406692 0.000000 4 C 2.996201 2.517433 1.485584 0.000000 5 H 2.666168 2.164255 3.416121 4.678383 0.000000 6 H 1.111214 2.165003 3.174414 3.544070 2.950121 7 C 2.486348 1.406031 2.428474 3.798950 1.089613 8 C 3.836135 2.431199 1.407021 2.498582 3.880370 9 H 3.244366 2.981414 2.144419 1.107384 5.071922 10 C 4.310682 2.808292 2.431376 3.783348 3.403651 11 C 3.782675 2.432842 2.807689 4.293108 2.151621 12 H 4.720463 3.416935 2.163788 2.699414 4.968876 13 H 5.399424 3.897211 3.417870 4.653327 4.301355 14 H 4.642552 3.418583 3.896041 5.381441 2.478193 15 O 1.432102 2.500427 2.942784 2.636535 4.058503 16 H 1.111174 2.169026 3.376190 3.910748 2.514296 17 H 4.056722 3.424879 2.159582 1.105270 5.534552 18 S 2.732766 3.039770 2.724621 1.829429 4.984300 19 O 3.304509 3.364904 3.106670 2.661747 5.030300 6 7 8 9 10 6 H 0.000000 7 C 2.932308 0.000000 8 C 4.392424 2.790799 0.000000 9 H 3.448574 4.256684 3.099904 0.000000 10 C 4.808424 2.417982 1.393265 4.333983 0.000000 11 C 4.214442 1.393720 2.419168 4.802082 1.400204 12 H 5.265422 3.879334 1.088571 3.248245 2.152551 13 H 5.874863 3.404312 2.155750 5.183561 1.088920 14 H 4.998411 2.156404 3.404898 5.870169 2.160746 15 O 2.003439 3.751248 4.342024 2.846749 5.156489 16 H 1.813440 2.695482 4.533644 4.295365 4.802868 17 H 4.646904 4.572847 2.626637 1.770822 4.009773 18 S 3.479506 4.380218 3.948245 2.414515 5.047676 19 O 4.300996 4.449043 4.060783 3.577725 4.994920 11 12 13 14 15 11 C 0.000000 12 H 3.404847 0.000000 13 H 2.160558 2.479795 0.000000 14 H 1.088353 4.302477 2.487700 0.000000 15 O 4.919553 4.995667 6.222512 5.870868 0.000000 16 H 4.050964 5.473624 5.867629 4.753201 2.025996 17 H 4.808028 2.380030 4.691666 5.874466 3.624857 18 S 5.224681 4.290605 6.001695 6.264128 1.676968 19 O 5.159657 4.403970 5.871508 6.118462 2.600877 16 17 18 19 16 H 0.000000 17 H 4.904413 0.000000 18 S 3.319924 2.430677 0.000000 19 O 3.520589 2.947976 1.459552 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 -0.497244 1.745199 -0.336726 2 6 0 0.644490 0.779858 -0.174043 3 6 0 0.526374 -0.601541 -0.411880 4 6 0 -0.767976 -1.197324 -0.832192 5 1 0 1.978311 2.374579 0.427444 6 1 0 -0.414161 2.298283 -1.296930 7 6 0 1.883139 1.306854 0.232094 8 6 0 1.648246 -1.433435 -0.241402 9 1 0 -0.931366 -1.054231 -1.918068 10 6 0 2.872588 -0.897995 0.152906 11 6 0 2.991664 0.476908 0.389624 12 1 0 1.557087 -2.504064 -0.415843 13 1 0 3.736643 -1.548227 0.280787 14 1 0 3.947087 0.894609 0.701399 15 8 0 -1.813243 1.183366 -0.395100 16 1 0 -0.532979 2.470403 0.504409 17 1 0 -0.801073 -2.287657 -0.654148 18 16 0 -2.149138 -0.395330 0.060002 19 8 0 -1.931886 -0.607061 1.487679 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0233540 0.7680405 0.6420459 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 343.7809022551 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 -0.014243 -0.003451 0.000078 Ang= -1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774518227901E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 0.000039403 -0.000873270 -0.001209827 2 6 0.000686262 -0.000445695 -0.000048519 3 6 -0.000783587 0.000953115 -0.000175970 4 6 0.000674739 0.000348021 0.000309440 5 1 -0.000052100 0.000063387 -0.000024413 6 1 0.000206268 -0.000081488 0.000039444 7 6 0.000745428 0.000017812 0.000227970 8 6 0.000460238 0.000064906 0.000100899 9 1 0.000028409 -0.000049826 0.000111204 10 6 -0.000493497 0.000129104 0.000044742 11 6 -0.000230366 -0.000119166 -0.000039051 12 1 -0.000048892 -0.000056099 -0.000013454 13 1 -0.000000754 -0.000061625 -0.000048495 14 1 0.000009520 0.000086528 -0.000014708 15 8 -0.000896568 -0.001276358 0.001127204 16 1 -0.000074847 0.000003011 -0.000042279 17 1 0.000123273 -0.000125810 0.000045020 18 16 -0.000212402 0.001633611 0.000062856 19 8 -0.000180526 -0.000210159 -0.000452065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633611 RMS 0.000479889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300008 RMS 0.000300706 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 12 15 16 DE= 2.56D-04 DEPred=-3.86D-04 R=-6.64D-01 Trust test=-6.64D-01 RLast= 6.40D-01 DXMaxT set to 1.40D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00020 0.00746 0.01480 0.01583 0.01679 Eigenvalues --- 0.02069 0.02083 0.02112 0.02116 0.02124 Eigenvalues --- 0.02184 0.04433 0.05533 0.05777 0.06954 Eigenvalues --- 0.07157 0.09718 0.10778 0.12215 0.12488 Eigenvalues --- 0.14114 0.15968 0.15998 0.16001 0.16019 Eigenvalues --- 0.21277 0.21997 0.22074 0.22645 0.23236 Eigenvalues --- 0.24575 0.25264 0.30683 0.32400 0.32763 Eigenvalues --- 0.32924 0.33424 0.34542 0.34884 0.34926 Eigenvalues --- 0.35004 0.35055 0.37871 0.39712 0.41854 Eigenvalues --- 0.43654 0.44482 0.45803 0.49554 0.59624 Eigenvalues --- 0.81736 Use linear search instead of GDIIS. RFO step: Lambda=-4.43180571D-04 EMin=-1.96000109D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08789114 RMS(Int)= 0.03176024 Iteration 2 RMS(Cart)= 0.03565573 RMS(Int)= 0.00341701 Iteration 3 RMS(Cart)= 0.00135971 RMS(Int)= 0.00321383 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00321383 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00321383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84208 -0.00115 0.00000 0.00361 0.00096 2.84304 R2 2.09989 0.00002 0.00000 0.00083 0.00083 2.10072 R3 2.70628 -0.00125 0.00000 -0.00645 -0.00913 2.69715 R4 2.09981 0.00003 0.00000 0.00132 0.00132 2.10114 R5 2.65826 -0.00109 0.00000 -0.00357 -0.00490 2.65336 R6 2.65701 -0.00041 0.00000 0.00327 0.00247 2.65948 R7 2.80735 0.00057 0.00000 0.00344 0.00606 2.81340 R8 2.65888 -0.00001 0.00000 0.00337 0.00294 2.66183 R9 2.09265 0.00012 0.00000 0.00315 0.00315 2.09581 R10 2.08866 0.00010 0.00000 0.00241 0.00241 2.09107 R11 3.45712 -0.00012 0.00000 -0.00977 -0.00712 3.45000 R12 2.05907 0.00007 0.00000 0.00025 0.00025 2.05932 R13 2.63375 0.00022 0.00000 -0.00217 -0.00173 2.63202 R14 2.63289 0.00046 0.00000 -0.00185 -0.00105 2.63184 R15 2.05710 0.00005 0.00000 0.00024 0.00024 2.05734 R16 2.64600 0.00001 0.00000 0.00068 0.00193 2.64793 R17 2.05776 0.00004 0.00000 -0.00022 -0.00022 2.05754 R18 2.05669 0.00003 0.00000 0.00000 0.00000 2.05668 R19 3.16901 -0.00130 0.00000 0.01255 0.01207 3.18108 R20 2.75815 0.00048 0.00000 0.00297 0.00297 2.76112 A1 1.93498 -0.00013 0.00000 0.00262 0.00741 1.94238 A2 2.03779 0.00038 0.00000 0.00276 -0.01405 2.02374 A3 1.94061 0.00002 0.00000 -0.01257 -0.00977 1.93084 A4 1.80159 -0.00027 0.00000 -0.02100 -0.01634 1.78525 A5 1.90887 0.00007 0.00000 0.00055 -0.00039 1.90848 A6 1.83107 -0.00008 0.00000 0.02831 0.03427 1.86535 A7 2.15112 0.00005 0.00000 0.02293 0.01250 2.16361 A8 2.04816 -0.00034 0.00000 -0.02160 -0.01376 2.03441 A9 2.08390 0.00029 0.00000 -0.00125 0.00111 2.08500 A10 2.11160 -0.00044 0.00000 0.01989 0.01492 2.12653 A11 2.08653 0.00005 0.00000 -0.00249 -0.00250 2.08404 A12 2.08503 0.00039 0.00000 -0.01731 -0.01243 2.07260 A13 1.93282 0.00006 0.00000 -0.01113 -0.01082 1.92200 A14 1.95642 0.00006 0.00000 -0.00793 -0.00694 1.94948 A15 1.92196 -0.00007 0.00000 0.02960 0.02700 1.94896 A16 1.85564 -0.00007 0.00000 -0.00164 -0.00201 1.85364 A17 1.88618 0.00005 0.00000 -0.00793 -0.00781 1.87836 A18 1.90847 -0.00004 0.00000 -0.00226 -0.00081 1.90766 A19 2.08980 0.00002 0.00000 -0.00237 -0.00142 2.08838 A20 2.10614 0.00005 0.00000 0.00325 0.00134 2.10748 A21 2.08724 -0.00007 0.00000 -0.00088 0.00008 2.08732 A22 2.10335 -0.00001 0.00000 0.00386 0.00270 2.10605 A23 2.08899 0.00006 0.00000 -0.00230 -0.00172 2.08727 A24 2.09083 -0.00005 0.00000 -0.00156 -0.00098 2.08985 A25 2.09432 -0.00022 0.00000 -0.00180 -0.00125 2.09308 A26 2.09560 0.00006 0.00000 0.00159 0.00131 2.09691 A27 2.09325 0.00016 0.00000 0.00021 -0.00006 2.09319 A28 2.09207 -0.00016 0.00000 -0.00155 -0.00138 2.09069 A29 2.09678 0.00000 0.00000 0.00134 0.00126 2.09803 A30 2.09433 0.00016 0.00000 0.00021 0.00013 2.09446 A31 2.14399 0.00012 0.00000 -0.03568 -0.05136 2.09264 A32 1.70028 -0.00042 0.00000 -0.01069 -0.01923 1.68106 A33 1.87661 0.00010 0.00000 0.00643 0.00598 1.88259 A34 1.95218 0.00038 0.00000 -0.01572 -0.01403 1.93815 D1 -1.76873 0.00019 0.00000 -0.26938 -0.26841 -2.03714 D2 1.36885 0.00010 0.00000 -0.24649 -0.24484 1.12401 D3 0.28723 0.00000 0.00000 -0.29314 -0.29388 -0.00665 D4 -2.85838 -0.00010 0.00000 -0.27025 -0.27030 -3.12868 D5 2.38688 0.00018 0.00000 -0.26322 -0.26626 2.12062 D6 -0.75872 0.00009 0.00000 -0.24033 -0.24269 -1.00141 D7 0.25631 0.00044 0.00000 0.37004 0.36679 0.62311 D8 2.38363 0.00030 0.00000 0.35944 0.35629 2.73992 D9 -1.90064 0.00023 0.00000 0.36240 0.36206 -1.53858 D10 -0.01223 0.00000 0.00000 0.03830 0.03897 0.02674 D11 3.13630 -0.00006 0.00000 0.02355 0.02443 -3.12246 D12 3.13345 0.00010 0.00000 0.01500 0.01478 -3.13495 D13 -0.00120 0.00004 0.00000 0.00026 0.00024 -0.00096 D14 0.01446 0.00007 0.00000 -0.02341 -0.02372 -0.00925 D15 -3.12876 0.00004 0.00000 -0.02375 -0.02405 3.13037 D16 -3.13098 -0.00002 0.00000 -0.00137 -0.00123 -3.13221 D17 0.00898 -0.00005 0.00000 -0.00171 -0.00157 0.00742 D18 1.40661 -0.00002 0.00000 0.11695 0.11704 1.52364 D19 -2.80736 -0.00002 0.00000 0.10226 0.10301 -2.70435 D20 -0.67855 -0.00008 0.00000 0.11487 0.11644 -0.56211 D21 -1.74191 0.00004 0.00000 0.13174 0.13153 -1.61039 D22 0.32730 0.00004 0.00000 0.11706 0.11750 0.44480 D23 2.45612 -0.00002 0.00000 0.12966 0.13093 2.58705 D24 -0.00621 0.00000 0.00000 0.00161 0.00149 -0.00472 D25 3.13168 0.00000 0.00000 0.00252 0.00238 3.13406 D26 -3.14098 -0.00006 0.00000 -0.01306 -0.01272 3.12949 D27 -0.00308 -0.00006 0.00000 -0.01215 -0.01182 -0.01490 D28 0.97865 0.00023 0.00000 -0.04668 -0.04852 0.93013 D29 -1.04188 -0.00005 0.00000 -0.02704 -0.02709 -1.06897 D30 -1.13465 0.00016 0.00000 -0.04593 -0.04657 -1.18121 D31 3.12801 -0.00011 0.00000 -0.02628 -0.02514 3.10287 D32 3.13564 0.00023 0.00000 -0.03848 -0.03957 3.09607 D33 1.11511 -0.00004 0.00000 -0.01884 -0.01815 1.09697 D34 -0.00934 0.00004 0.00000 0.00131 0.00118 -0.00816 D35 3.13827 0.00004 0.00000 0.00003 -0.00001 3.13826 D36 3.13063 0.00001 0.00000 0.00097 0.00085 3.13147 D37 -0.00495 0.00001 0.00000 -0.00031 -0.00035 -0.00530 D38 0.00593 -0.00002 0.00000 -0.00203 -0.00189 0.00403 D39 -3.13951 -0.00003 0.00000 -0.00142 -0.00137 -3.14088 D40 -3.13196 -0.00002 0.00000 -0.00293 -0.00279 -3.13475 D41 0.00579 -0.00003 0.00000 -0.00232 -0.00227 0.00352 D42 0.00184 0.00000 0.00000 0.00057 0.00056 0.00240 D43 3.13743 0.00000 0.00000 0.00185 0.00176 3.13919 D44 -3.13591 0.00001 0.00000 -0.00005 0.00004 -3.13587 D45 -0.00033 0.00001 0.00000 0.00123 0.00124 0.00091 D46 -0.81417 -0.00045 0.00000 -0.20293 -0.19839 -1.01255 D47 1.14570 -0.00042 0.00000 -0.20573 -0.20489 0.94081 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.445584 0.001800 NO RMS Displacement 0.117620 0.001200 NO Predicted change in Energy=-4.452668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395528 1.638825 0.315588 2 6 0 -0.760416 0.682630 0.201931 3 6 0 -0.621457 -0.713678 0.151833 4 6 0 0.709684 -1.374263 0.242305 5 1 0 -2.154760 2.337580 0.149642 6 1 0 0.350529 2.215463 1.264926 7 6 0 -2.043981 1.253887 0.119929 8 6 0 -1.769903 -1.518771 0.021482 9 1 0 0.978982 -1.546052 1.304362 10 6 0 -3.036118 -0.943496 -0.052038 11 6 0 -3.174848 0.449914 -0.001175 12 1 0 -1.665081 -2.601422 -0.024763 13 1 0 -3.918151 -1.573974 -0.152063 14 1 0 -4.163552 0.900936 -0.060779 15 8 0 1.692248 1.046125 0.381386 16 1 0 0.406300 2.344290 -0.543754 17 1 0 0.705862 -2.370026 -0.240275 18 16 0 2.023431 -0.348030 -0.501976 19 8 0 1.701130 -0.162870 -1.915029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504471 0.000000 3 C 2.568140 1.404099 0.000000 4 C 3.030308 2.528564 1.488790 0.000000 5 H 2.649484 2.164668 3.414850 4.689500 0.000000 6 H 1.111655 2.171113 3.280792 3.749784 2.745039 7 C 2.477430 1.407337 2.428148 3.808520 1.089746 8 C 3.840053 2.428537 1.408579 2.493592 3.877626 9 H 3.385489 3.034449 2.140695 1.109053 5.122139 10 C 4.310420 2.808487 2.434126 3.781961 3.403370 11 C 3.776431 2.434110 2.810190 4.298430 2.150955 12 H 4.726695 3.413913 2.164236 2.686402 4.966280 13 H 5.398945 3.897289 3.420623 4.648900 4.301259 14 H 4.633717 3.420235 3.898541 5.386726 2.478602 15 O 1.427272 2.485939 2.915961 2.615923 4.064607 16 H 1.111874 2.162958 3.300196 3.812816 2.653276 17 H 4.059086 3.415293 2.158474 1.106544 5.522386 18 S 2.695565 3.050827 2.748926 1.825661 5.009430 19 O 3.150612 3.354936 3.157485 2.665432 5.038155 6 7 8 9 10 6 H 0.000000 7 C 2.822999 0.000000 8 C 4.470669 2.787910 0.000000 9 H 3.813856 4.287288 3.033627 0.000000 10 C 4.814851 2.417105 1.392712 4.280645 0.000000 11 C 4.141069 1.392803 2.418699 4.789845 1.401223 12 H 5.378509 3.876584 1.088696 3.141886 2.151558 13 H 5.881268 3.403424 2.155954 5.109195 1.088803 14 H 4.884915 2.156342 3.404600 5.856365 2.161738 15 O 1.987009 3.751124 4.323738 2.842536 5.148192 16 H 1.814119 2.762848 4.469742 4.344911 4.785557 17 H 4.839276 4.563346 2.631077 1.771844 4.009094 18 S 3.534408 4.415511 4.004251 2.406031 5.114299 19 O 4.194365 4.491559 4.199596 3.577592 5.149915 11 12 13 14 15 11 C 0.000000 12 H 3.404498 0.000000 13 H 2.161340 2.479552 0.000000 14 H 1.088351 4.302344 2.488721 0.000000 15 O 4.918378 4.974054 6.214987 5.874264 0.000000 16 H 4.087502 5.387025 5.848683 4.816646 2.048116 17 H 4.803035 2.391937 4.692865 5.868782 3.609640 18 S 5.282956 4.348635 6.076823 6.327189 1.683353 19 O 5.273851 4.566291 6.056037 6.242148 2.595240 16 17 18 19 16 H 0.000000 17 H 4.733562 0.000000 18 S 3.140930 2.427539 0.000000 19 O 3.137328 2.943959 1.461123 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 -0.512731 1.708342 -0.260272 2 6 0 0.645732 0.755163 -0.146926 3 6 0 0.540823 -0.632621 -0.332787 4 6 0 -0.748851 -1.280976 -0.697303 5 1 0 1.974985 2.391930 0.342837 6 1 0 -0.363391 2.427734 -1.094508 7 6 0 1.891826 1.316275 0.189229 8 6 0 1.685479 -1.439280 -0.180607 9 1 0 -0.875726 -1.285298 -1.799066 10 6 0 2.915339 -0.872998 0.145607 11 6 0 3.020200 0.512043 0.330238 12 1 0 1.606092 -2.516466 -0.317090 13 1 0 3.794814 -1.504513 0.260513 14 1 0 3.980184 0.955674 0.587392 15 8 0 -1.773330 1.123399 -0.585602 16 1 0 -0.652709 2.269437 0.689383 17 1 0 -0.778548 -2.340294 -0.378865 18 16 0 -2.175027 -0.395083 0.019813 19 8 0 -2.040689 -0.432469 1.474267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0825244 0.7542423 0.6318331 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 343.6520715107 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.022560 0.004864 -0.000534 Ang= 2.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778677512397E-01 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -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 -0.000199915 0.000294026 -0.000122174 2 6 -0.000616565 0.000627065 -0.000109777 3 6 0.000179174 -0.000467860 -0.000201346 4 6 -0.000093535 -0.000297875 0.000023378 5 1 -0.000066750 -0.000001817 0.000008406 6 1 -0.000044565 0.000142962 0.000051076 7 6 0.000462614 -0.000119480 0.000234955 8 6 0.000410338 0.000022173 0.000162302 9 1 -0.000081666 -0.000024684 -0.000044935 10 6 -0.000282787 0.000589320 0.000034714 11 6 -0.000231990 -0.000657265 -0.000061439 12 1 -0.000083536 -0.000023110 -0.000002798 13 1 0.000052222 -0.000049227 -0.000022510 14 1 0.000056322 0.000047510 -0.000010919 15 8 0.000392580 -0.000053565 0.000101533 16 1 0.000192169 -0.000236405 -0.000017713 17 1 0.000058743 0.000233797 -0.000021385 18 16 0.000030889 -0.000179073 0.000761507 19 8 -0.000133741 0.000153506 -0.000762875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762875 RMS 0.000275490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786731 RMS 0.000141985 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 Update second derivatives using D2CorX and points 13 14 15 17 DE= -1.60D-04 DEPred=-4.45D-04 R= 3.59D-01 Trust test= 3.59D-01 RLast= 3.62D-01 DXMaxT set to 1.40D+00 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00072 0.00574 0.01197 0.01485 0.01678 Eigenvalues --- 0.02066 0.02074 0.02112 0.02114 0.02124 Eigenvalues --- 0.02185 0.03833 0.04769 0.05678 0.06714 Eigenvalues --- 0.07159 0.09934 0.10873 0.12026 0.12354 Eigenvalues --- 0.13297 0.15931 0.15994 0.16001 0.16019 Eigenvalues --- 0.19694 0.20996 0.21999 0.22588 0.22762 Eigenvalues --- 0.24450 0.25285 0.30173 0.32180 0.32428 Eigenvalues --- 0.32723 0.33123 0.33409 0.34884 0.34920 Eigenvalues --- 0.35000 0.35052 0.37208 0.39315 0.41638 Eigenvalues --- 0.42624 0.44414 0.45784 0.48905 0.58791 Eigenvalues --- 0.80592 RFO step: Lambda=-8.72657807D-04 EMin=-7.23678978D-04 Quartic linear search produced a step of 0.42012. Iteration 1 RMS(Cart)= 0.11902636 RMS(Int)= 0.03857586 Iteration 2 RMS(Cart)= 0.05066237 RMS(Int)= 0.00449177 Iteration 3 RMS(Cart)= 0.00232286 RMS(Int)= 0.00402183 Iteration 4 RMS(Cart)= 0.00000534 RMS(Int)= 0.00402183 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00402183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84304 0.00028 -0.00060 0.01524 0.01114 2.85418 R2 2.10072 0.00012 0.00019 -0.00363 -0.00344 2.09728 R3 2.69715 0.00036 -0.00184 0.00155 -0.00272 2.69443 R4 2.10114 -0.00013 0.00010 0.00086 0.00096 2.10210 R5 2.65336 0.00047 -0.00088 0.00453 0.00064 2.65401 R6 2.65948 -0.00027 0.00012 -0.00081 -0.00177 2.65771 R7 2.81340 -0.00013 0.00157 -0.00754 -0.00372 2.80969 R8 2.66183 -0.00017 0.00019 0.00421 0.00369 2.66552 R9 2.09581 -0.00006 0.00042 0.00384 0.00426 2.10007 R10 2.09107 -0.00020 0.00040 -0.00448 -0.00408 2.08698 R11 3.45000 -0.00003 0.00011 -0.03556 -0.03218 3.41782 R12 2.05932 0.00001 0.00005 0.00009 0.00014 2.05946 R13 2.63202 0.00027 -0.00016 0.00204 0.00259 2.63461 R14 2.63184 0.00019 0.00007 -0.00031 0.00085 2.63270 R15 2.05734 0.00002 0.00001 0.00085 0.00085 2.05819 R16 2.64793 -0.00048 0.00038 -0.00472 -0.00252 2.64541 R17 2.05754 -0.00001 -0.00002 -0.00032 -0.00034 2.05720 R18 2.05668 -0.00003 0.00001 -0.00060 -0.00058 2.05610 R19 3.18108 0.00006 0.00036 0.06995 0.07100 3.25207 R20 2.76112 0.00079 0.00052 0.00959 0.01011 2.77123 A1 1.94238 0.00002 0.00149 0.00491 0.01266 1.95504 A2 2.02374 -0.00001 -0.00431 -0.00115 -0.02577 1.99797 A3 1.93084 0.00007 -0.00068 -0.01778 -0.01539 1.91545 A4 1.78525 0.00001 -0.00269 -0.00783 -0.00445 1.78080 A5 1.90848 0.00003 -0.00025 0.00899 0.00755 1.91603 A6 1.86535 -0.00012 0.00662 0.01498 0.02819 1.89354 A7 2.16361 -0.00018 0.00089 0.00081 -0.01413 2.14948 A8 2.03441 0.00028 -0.00146 0.00075 0.01032 2.04473 A9 2.08500 -0.00010 0.00052 -0.00255 0.00099 2.08600 A10 2.12653 0.00016 0.00128 0.03398 0.02607 2.15259 A11 2.08404 -0.00005 -0.00040 -0.00355 -0.00327 2.08076 A12 2.07260 -0.00011 -0.00088 -0.03064 -0.02346 2.04914 A13 1.92200 -0.00002 -0.00131 -0.02385 -0.02322 1.89878 A14 1.94948 0.00004 -0.00069 -0.00998 -0.00898 1.94049 A15 1.94896 -0.00003 0.00316 0.04540 0.04164 1.99059 A16 1.85364 0.00002 -0.00041 0.00233 0.00097 1.85461 A17 1.87836 0.00003 -0.00143 0.00171 0.00163 1.87999 A18 1.90766 -0.00003 0.00047 -0.01754 -0.01407 1.89359 A19 2.08838 0.00003 -0.00001 -0.00373 -0.00238 2.08600 A20 2.10748 0.00007 -0.00004 0.00426 0.00150 2.10898 A21 2.08732 -0.00010 0.00005 -0.00053 0.00088 2.08820 A22 2.10605 0.00004 0.00028 0.00370 0.00202 2.10808 A23 2.08727 0.00007 -0.00018 0.00092 0.00173 2.08900 A24 2.08985 -0.00011 -0.00010 -0.00463 -0.00375 2.08610 A25 2.09308 0.00003 -0.00013 -0.00074 -0.00024 2.09283 A26 2.09691 -0.00009 0.00013 -0.00148 -0.00166 2.09525 A27 2.09319 0.00006 0.00000 0.00222 0.00191 2.09510 A28 2.09069 0.00003 -0.00022 -0.00105 -0.00102 2.08967 A29 2.09803 -0.00008 0.00013 -0.00087 -0.00086 2.09717 A30 2.09446 0.00005 0.00009 0.00192 0.00188 2.09633 A31 2.09264 -0.00008 -0.00969 -0.05651 -0.07977 2.01287 A32 1.68106 0.00014 -0.00510 0.04062 0.02653 1.70758 A33 1.88259 0.00007 0.00020 0.02185 0.02089 1.90348 A34 1.93815 -0.00007 -0.00006 -0.08208 -0.07953 1.85862 D1 -2.03714 -0.00009 -0.03878 -0.32032 -0.35747 -2.39461 D2 1.12401 -0.00010 -0.03469 -0.26081 -0.29364 0.83037 D3 -0.00665 -0.00008 -0.04412 -0.32767 -0.37143 -0.37808 D4 -3.12868 -0.00008 -0.04003 -0.26816 -0.30760 2.84691 D5 2.12062 -0.00020 -0.03901 -0.32283 -0.36498 1.75564 D6 -1.00141 -0.00020 -0.03492 -0.26332 -0.30115 -1.30256 D7 0.62311 0.00002 0.05801 0.25529 0.30793 0.93104 D8 2.73992 0.00005 0.05553 0.25525 0.30660 3.04652 D9 -1.53858 0.00004 0.05662 0.26755 0.32402 -1.21456 D10 0.02674 0.00001 0.00461 0.10475 0.10913 0.13587 D11 -3.12246 0.00000 0.00372 0.07203 0.07568 -3.04679 D12 -3.13495 0.00001 0.00040 0.04365 0.04395 -3.09100 D13 -0.00096 0.00001 -0.00049 0.01093 0.01049 0.00953 D14 -0.00925 -0.00001 -0.00340 -0.07020 -0.07436 -0.08361 D15 3.13037 -0.00002 -0.00351 -0.06981 -0.07411 3.05626 D16 -3.13221 -0.00001 0.00049 -0.01355 -0.01277 3.13820 D17 0.00742 -0.00002 0.00038 -0.01316 -0.01252 -0.00510 D18 1.52364 0.00007 0.01698 0.14611 0.16295 1.68660 D19 -2.70435 0.00010 0.01520 0.12747 0.14429 -2.56006 D20 -0.56211 0.00007 0.01760 0.13048 0.14984 -0.41227 D21 -1.61039 0.00008 0.01786 0.17852 0.19576 -1.41462 D22 0.44480 0.00011 0.01608 0.15987 0.17710 0.62191 D23 2.58705 0.00007 0.01848 0.16289 0.18265 2.76970 D24 -0.00472 0.00001 0.00029 -0.00044 -0.00050 -0.00523 D25 3.13406 0.00000 0.00033 -0.00272 -0.00272 3.13135 D26 3.12949 0.00000 -0.00056 -0.03187 -0.03178 3.09772 D27 -0.01490 -0.00001 -0.00053 -0.03415 -0.03399 -0.04889 D28 0.93013 0.00000 -0.00520 -0.14923 -0.15469 0.77544 D29 -1.06897 0.00000 -0.00311 -0.08253 -0.08473 -1.15370 D30 -1.18121 0.00003 -0.00458 -0.14850 -0.15271 -1.33392 D31 3.10287 0.00003 -0.00249 -0.08180 -0.08274 3.02013 D32 3.09607 0.00001 -0.00358 -0.14315 -0.14754 2.94853 D33 1.09697 0.00000 -0.00149 -0.07646 -0.07758 1.01939 D34 -0.00816 0.00002 -0.00007 0.00472 0.00434 -0.00382 D35 3.13826 0.00002 -0.00018 0.00538 0.00511 -3.13982 D36 3.13147 0.00001 -0.00018 0.00511 0.00458 3.13606 D37 -0.00530 0.00001 -0.00029 0.00577 0.00536 0.00006 D38 0.00403 -0.00001 0.00002 -0.00804 -0.00771 -0.00368 D39 -3.14088 -0.00002 -0.00013 -0.00783 -0.00784 3.13446 D40 -3.13475 0.00000 -0.00002 -0.00577 -0.00551 -3.14026 D41 0.00352 -0.00001 -0.00016 -0.00556 -0.00564 -0.00212 D42 0.00240 0.00000 -0.00012 0.00589 0.00579 0.00819 D43 3.13919 -0.00001 -0.00002 0.00522 0.00501 -3.13899 D44 -3.13587 0.00001 0.00002 0.00569 0.00592 -3.12995 D45 0.00091 0.00000 0.00013 0.00502 0.00514 0.00605 D46 -1.01255 -0.00004 -0.03339 -0.03668 -0.06222 -1.07478 D47 0.94081 0.00008 -0.03554 -0.01635 -0.05008 0.89073 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.585828 0.001800 NO RMS Displacement 0.160760 0.001200 NO Predicted change in Energy=-7.174252D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394225 1.643975 0.201255 2 6 0 -0.775596 0.688609 0.202653 3 6 0 -0.628990 -0.705381 0.114626 4 6 0 0.687031 -1.394241 0.179444 5 1 0 -2.178159 2.333295 0.264933 6 1 0 0.274189 2.449776 0.954919 7 6 0 -2.064273 1.251804 0.193423 8 6 0 -1.780147 -1.513352 0.006800 9 1 0 0.857876 -1.742556 1.220833 10 6 0 -3.051817 -0.944514 -0.006691 11 6 0 -3.196320 0.444398 0.091969 12 1 0 -1.674952 -2.594570 -0.071596 13 1 0 -3.931843 -1.578935 -0.097075 14 1 0 -4.188028 0.891934 0.084201 15 8 0 1.635602 1.058388 0.587353 16 1 0 0.514103 2.089889 -0.810767 17 1 0 0.695747 -2.298539 -0.454457 18 16 0 2.088676 -0.351636 -0.289077 19 8 0 1.978104 -0.011273 -1.711213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510367 0.000000 3 C 2.563972 1.404440 0.000000 4 C 3.052371 2.545208 1.486823 0.000000 5 H 2.663903 2.162419 3.414099 4.702250 0.000000 6 H 1.109835 2.183955 3.387749 3.943129 2.550228 7 C 2.489593 1.406401 2.428337 3.817254 1.089819 8 C 3.838544 2.428192 1.410534 2.476078 3.875789 9 H 3.566946 3.100885 2.123722 1.111307 5.171442 10 C 4.314942 2.809288 2.437620 3.770396 3.403100 11 C 3.787208 2.435527 2.813128 4.297518 2.152789 12 H 4.724532 3.415160 2.167429 2.661349 4.964909 13 H 5.402871 3.897882 3.422973 4.630828 4.302557 14 H 4.645031 3.420536 3.901166 5.385339 2.479871 15 O 1.425833 2.469536 2.909078 2.661121 4.034119 16 H 1.112384 2.157296 3.158567 3.626235 2.909407 17 H 4.008028 3.394068 2.148705 1.104383 5.498249 18 S 2.663466 3.086740 2.770166 1.808630 5.071653 19 O 2.984301 3.425724 3.257670 2.674706 5.164947 6 7 8 9 10 6 H 0.000000 7 C 2.735584 0.000000 8 C 4.563509 2.785973 0.000000 9 H 4.241114 4.308216 2.913001 0.000000 10 C 4.848528 2.416424 1.393163 4.174851 0.000000 11 C 4.100080 1.394176 2.417765 4.742742 1.399890 12 H 5.504390 3.875100 1.089149 2.968420 2.150036 13 H 5.918438 3.403717 2.155199 4.970418 1.088625 14 H 4.805872 2.156796 3.404304 5.804621 2.161430 15 O 1.981037 3.725811 4.314885 2.975138 5.131901 16 H 1.817890 2.891160 4.349177 4.351231 4.750781 17 H 4.970970 4.543390 2.638054 1.772569 4.009752 18 S 3.561994 4.477814 4.050299 2.393607 5.182269 19 O 4.008535 4.643685 4.396847 3.584571 5.392257 11 12 13 14 15 11 C 0.000000 12 H 3.402447 0.000000 13 H 2.161159 2.475019 0.000000 14 H 1.088042 4.300644 2.490720 0.000000 15 O 4.895902 4.973740 6.198415 5.847695 0.000000 16 H 4.158101 5.223264 5.808274 4.934177 2.067968 17 H 4.792752 2.419593 4.696822 5.858373 3.638359 18 S 5.358176 4.386678 6.147338 6.409588 1.720923 19 O 5.498524 4.765143 6.323802 6.485405 2.558299 16 17 18 19 16 H 0.000000 17 H 4.406614 0.000000 18 S 2.951692 2.399590 0.000000 19 O 2.714587 2.907828 1.466474 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 -0.530531 1.665194 -0.114163 2 6 0 0.665459 0.742814 -0.108566 3 6 0 0.559351 -0.653216 -0.219441 4 6 0 -0.716813 -1.354290 -0.520344 5 1 0 2.007722 2.409705 0.201045 6 1 0 -0.357954 2.566413 -0.738467 7 6 0 1.924907 1.326201 0.118178 8 6 0 1.719768 -1.444461 -0.089177 9 1 0 -0.761393 -1.564386 -1.610699 10 6 0 2.961659 -0.856400 0.140591 11 6 0 3.067010 0.535970 0.240095 12 1 0 1.644832 -2.528432 -0.164251 13 1 0 3.848492 -1.478939 0.245833 14 1 0 4.035655 0.998828 0.417078 15 8 0 -1.701346 1.110740 -0.709790 16 1 0 -0.775031 1.969918 0.927356 17 1 0 -0.762344 -2.334880 -0.014348 18 16 0 -2.196823 -0.412397 -0.080399 19 8 0 -2.253114 -0.262084 1.377264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1603465 0.7364374 0.6134103 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 343.1285385229 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.018821 0.008512 0.000767 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772351979896E-01 A.U. after 18 cycles NFock= 17 Conv=0.71D-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 -0.001754670 -0.001221243 0.002025433 2 6 0.002061951 0.001050862 -0.003232233 3 6 -0.005020381 -0.000373593 0.000958047 4 6 0.000309604 0.000397714 0.001227521 5 1 -0.000204368 -0.000043210 -0.000178266 6 1 -0.000246917 0.000535431 -0.000166847 7 6 0.000550270 -0.000171970 0.000489367 8 6 0.000306089 0.000777979 0.000246961 9 1 0.000832044 -0.000435783 0.000150808 10 6 0.000113160 -0.000021422 -0.000215451 11 6 0.000632356 0.000480646 0.000293528 12 1 0.000041780 0.000260704 0.000125911 13 1 -0.000112933 -0.000018738 0.000068100 14 1 -0.000086469 0.000075991 0.000079701 15 8 0.000274321 -0.009278824 -0.003914638 16 1 0.000322724 0.000417058 0.000203228 17 1 -0.000274805 -0.002235784 -0.001145175 18 16 0.002730869 0.012430466 0.001824050 19 8 -0.000474625 -0.002626284 0.001159954 ------------------------------------------------------------------- Cartesian Forces: Max 0.012430466 RMS 0.002435326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008143180 RMS 0.001241196 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 18 17 DE= 6.33D-04 DEPred=-7.17D-04 R=-8.82D-01 Trust test=-8.82D-01 RLast= 1.14D+00 DXMaxT set to 6.99D-01 ITU= -1 0 -1 0 1 1 1 1 1 1 1 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 -0.79138. Iteration 1 RMS(Cart)= 0.10654474 RMS(Int)= 0.01898682 Iteration 2 RMS(Cart)= 0.02410418 RMS(Int)= 0.00080869 Iteration 3 RMS(Cart)= 0.00057553 RMS(Int)= 0.00063154 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00063154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85418 -0.00271 -0.00882 0.00000 -0.00825 2.84593 R2 2.09728 0.00030 0.00272 0.00000 0.00272 2.10001 R3 2.69443 -0.00008 0.00215 0.00000 0.00248 2.69692 R4 2.10210 0.00002 -0.00076 0.00000 -0.00076 2.10134 R5 2.65401 -0.00059 -0.00051 0.00000 0.00001 2.65402 R6 2.65771 -0.00077 0.00140 0.00000 0.00157 2.65928 R7 2.80969 0.00358 0.00294 0.00000 0.00263 2.81232 R8 2.66552 -0.00092 -0.00292 0.00000 -0.00281 2.66271 R9 2.10007 0.00041 -0.00337 0.00000 -0.00337 2.09669 R10 2.08698 0.00249 0.00323 0.00000 0.00323 2.09021 R11 3.41782 0.00341 0.02547 0.00000 0.02497 3.44279 R12 2.05946 -0.00003 -0.00011 0.00000 -0.00011 2.05935 R13 2.63461 -0.00075 -0.00205 0.00000 -0.00217 2.63244 R14 2.63270 0.00007 -0.00067 0.00000 -0.00084 2.63185 R15 2.05819 -0.00026 -0.00068 0.00000 -0.00068 2.05752 R16 2.64541 0.00013 0.00199 0.00000 0.00171 2.64712 R17 2.05720 0.00010 0.00027 0.00000 0.00027 2.05747 R18 2.05610 0.00011 0.00046 0.00000 0.00046 2.05656 R19 3.25207 -0.00814 -0.05619 0.00000 -0.05635 3.19572 R20 2.77123 -0.00170 -0.00800 0.00000 -0.00800 2.76323 A1 1.95504 -0.00054 -0.01002 0.00000 -0.01091 1.94413 A2 1.99797 0.00054 0.02039 0.00000 0.02361 2.02157 A3 1.91545 0.00066 0.01218 0.00000 0.01158 1.92704 A4 1.78080 0.00072 0.00352 0.00000 0.00265 1.78346 A5 1.91603 -0.00038 -0.00598 0.00000 -0.00578 1.91025 A6 1.89354 -0.00107 -0.02231 0.00000 -0.02344 1.87010 A7 2.14948 0.00053 0.01118 0.00000 0.01366 2.16314 A8 2.04473 -0.00084 -0.00817 0.00000 -0.00989 2.03484 A9 2.08600 0.00038 -0.00079 0.00000 -0.00125 2.08474 A10 2.15259 -0.00220 -0.02063 0.00000 -0.01914 2.13345 A11 2.08076 0.00003 0.00259 0.00000 0.00247 2.08323 A12 2.04914 0.00216 0.01857 0.00000 0.01728 2.06642 A13 1.89878 0.00030 0.01837 0.00000 0.01810 1.91688 A14 1.94049 -0.00008 0.00711 0.00000 0.00683 1.94733 A15 1.99059 0.00034 -0.03295 0.00000 -0.03189 1.95871 A16 1.85461 -0.00021 -0.00077 0.00000 -0.00063 1.85398 A17 1.87999 -0.00075 -0.00129 0.00000 -0.00144 1.87855 A18 1.89359 0.00034 0.01114 0.00000 0.01062 1.90421 A19 2.08600 0.00029 0.00189 0.00000 0.00168 2.08768 A20 2.10898 -0.00013 -0.00119 0.00000 -0.00077 2.10822 A21 2.08820 -0.00016 -0.00070 0.00000 -0.00091 2.08729 A22 2.10808 -0.00016 -0.00160 0.00000 -0.00129 2.10679 A23 2.08900 0.00000 -0.00137 0.00000 -0.00152 2.08748 A24 2.08610 0.00015 0.00297 0.00000 0.00282 2.08892 A25 2.09283 -0.00007 0.00019 0.00000 0.00010 2.09293 A26 2.09525 0.00009 0.00132 0.00000 0.00136 2.09661 A27 2.09510 -0.00002 -0.00151 0.00000 -0.00146 2.09364 A28 2.08967 -0.00005 0.00081 0.00000 0.00077 2.09044 A29 2.09717 -0.00002 0.00068 0.00000 0.00070 2.09787 A30 2.09633 0.00006 -0.00149 0.00000 -0.00147 2.09487 A31 2.01287 0.00222 0.06313 0.00000 0.06532 2.07819 A32 1.70758 -0.00126 -0.02099 0.00000 -0.01963 1.68796 A33 1.90348 -0.00197 -0.01653 0.00000 -0.01636 1.88712 A34 1.85862 0.00206 0.06294 0.00000 0.06256 1.92118 D1 -2.39461 0.00058 0.28290 0.00000 0.28270 -2.11192 D2 0.83037 -0.00027 0.23238 0.00000 0.23208 1.06245 D3 -0.37808 0.00148 0.29394 0.00000 0.29415 -0.08394 D4 2.84691 0.00063 0.24343 0.00000 0.24353 3.09044 D5 1.75564 0.00097 0.28884 0.00000 0.28938 2.04502 D6 -1.30256 0.00012 0.23832 0.00000 0.23877 -1.06379 D7 0.93104 0.00084 -0.24369 0.00000 -0.24310 0.68794 D8 3.04652 0.00094 -0.24264 0.00000 -0.24204 2.80448 D9 -1.21456 0.00042 -0.25642 0.00000 -0.25645 -1.47102 D10 0.13587 -0.00034 -0.08637 0.00000 -0.08635 0.04952 D11 -3.04679 -0.00056 -0.05989 0.00000 -0.05993 -3.10671 D12 -3.09100 0.00047 -0.03478 0.00000 -0.03474 -3.12573 D13 0.00953 0.00025 -0.00831 0.00000 -0.00831 0.00122 D14 -0.08361 0.00059 0.05885 0.00000 0.05903 -0.02458 D15 3.05626 0.00057 0.05865 0.00000 0.05885 3.11511 D16 3.13820 -0.00024 0.01011 0.00000 0.01003 -3.13495 D17 -0.00510 -0.00025 0.00991 0.00000 0.00985 0.00475 D18 1.68660 -0.00026 -0.12896 0.00000 -0.12897 1.55762 D19 -2.56006 -0.00038 -0.11419 0.00000 -0.11448 -2.67454 D20 -0.41227 0.00026 -0.11858 0.00000 -0.11898 -0.53124 D21 -1.41462 0.00000 -0.15492 0.00000 -0.15484 -1.56946 D22 0.62191 -0.00013 -0.14016 0.00000 -0.14035 0.48156 D23 2.76970 0.00051 -0.14455 0.00000 -0.14484 2.62486 D24 -0.00523 -0.00007 0.00040 0.00000 0.00047 -0.00476 D25 3.13135 0.00008 0.00215 0.00000 0.00221 3.13356 D26 3.09772 -0.00037 0.02515 0.00000 0.02503 3.12275 D27 -0.04889 -0.00022 0.02690 0.00000 0.02678 -0.02212 D28 0.77544 0.00009 0.12242 0.00000 0.12253 0.89797 D29 -1.15370 -0.00108 0.06705 0.00000 0.06696 -1.08674 D30 -1.33392 0.00002 0.12085 0.00000 0.12080 -1.21312 D31 3.02013 -0.00115 0.06548 0.00000 0.06523 3.08536 D32 2.94853 0.00049 0.11676 0.00000 0.11689 3.06542 D33 1.01939 -0.00069 0.06139 0.00000 0.06132 1.08071 D34 -0.00382 0.00006 -0.00343 0.00000 -0.00336 -0.00718 D35 -3.13982 0.00001 -0.00405 0.00000 -0.00403 3.13934 D36 3.13606 0.00005 -0.00363 0.00000 -0.00354 3.13251 D37 0.00006 0.00000 -0.00424 0.00000 -0.00421 -0.00415 D38 -0.00368 -0.00012 0.00610 0.00000 0.00604 0.00236 D39 3.13446 0.00008 0.00620 0.00000 0.00618 3.14064 D40 -3.14026 -0.00026 0.00436 0.00000 0.00431 -3.13595 D41 -0.00212 -0.00006 0.00446 0.00000 0.00445 0.00233 D42 0.00819 0.00012 -0.00458 0.00000 -0.00459 0.00360 D43 -3.13899 0.00017 -0.00396 0.00000 -0.00392 3.14027 D44 -3.12995 -0.00008 -0.00469 0.00000 -0.00473 -3.13468 D45 0.00605 -0.00003 -0.00407 0.00000 -0.00406 0.00199 D46 -1.07478 -0.00023 0.04924 0.00000 0.04807 -1.02670 D47 0.89073 -0.00226 0.03963 0.00000 0.03937 0.93011 Item Value Threshold Converged? Maximum Force 0.008143 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.477350 0.001800 NO RMS Displacement 0.127313 0.001200 NO Predicted change in Energy=-8.763441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394830 1.642363 0.292736 2 6 0 -0.763194 0.683793 0.202402 3 6 0 -0.622667 -0.712383 0.143961 4 6 0 0.704211 -1.380945 0.228822 5 1 0 -2.160134 2.336465 0.174590 6 1 0 0.330974 2.270076 1.207522 7 6 0 -2.048377 1.253145 0.135767 8 6 0 -1.771998 -1.517745 0.018100 9 1 0 0.952874 -1.590576 1.289606 10 6 0 -3.039489 -0.943792 -0.042757 11 6 0 -3.179545 0.448637 0.018488 12 1 0 -1.667093 -2.600161 -0.035148 13 1 0 -3.921104 -1.575084 -0.140922 14 1 0 -4.169029 0.899108 -0.030146 15 8 0 1.685394 1.047638 0.425000 16 1 0 0.426410 2.298072 -0.604788 17 1 0 0.700324 -2.359444 -0.286897 18 16 0 2.040343 -0.350305 -0.457946 19 8 0 1.762694 -0.131792 -1.876856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506000 0.000000 3 C 2.569487 1.404447 0.000000 4 C 3.039769 2.533203 1.488214 0.000000 5 H 2.650203 2.164148 3.414706 4.693245 0.000000 6 H 1.111276 2.173423 3.306910 3.798304 2.697587 7 C 2.478989 1.407230 2.428172 3.811014 1.089761 8 C 3.841465 2.428667 1.409046 2.488921 3.876865 9 H 3.428857 3.049534 2.136833 1.109523 5.133784 10 C 4.312227 2.809031 2.435045 3.778908 3.403028 11 C 3.778406 2.434722 2.810932 4.298275 2.151154 12 H 4.728430 3.414355 2.164859 2.679412 4.965618 13 H 5.400677 3.897793 3.421271 4.644129 4.301254 14 H 4.635243 3.420547 3.899218 5.386480 2.478623 15 O 1.427147 2.485462 2.916128 2.626637 4.063480 16 H 1.111981 2.161622 3.274755 3.782491 2.701687 17 H 4.055091 3.412125 2.156097 1.106093 5.517858 18 S 2.691090 3.060268 2.754090 1.821844 5.026215 19 O 3.118624 3.371737 3.179739 2.667330 5.068462 6 7 8 9 10 6 H 0.000000 7 C 2.800735 0.000000 8 C 4.492751 2.787125 0.000000 9 H 3.911283 4.292506 3.007816 0.000000 10 C 4.822051 2.416756 1.392716 4.258225 0.000000 11 C 4.129793 1.393029 2.418232 4.780274 1.400795 12 H 5.408856 3.875895 1.088790 3.104587 2.151066 13 H 5.889289 3.403314 2.155744 5.079597 1.088766 14 H 4.864299 2.156394 3.404301 5.845867 2.161551 15 O 1.985233 3.750591 4.324386 2.871289 5.148700 16 H 1.815037 2.786550 4.447633 4.357462 4.778913 17 H 4.878747 4.559036 2.629421 1.772089 4.006230 18 S 3.544308 4.431837 4.015405 2.403081 5.131208 19 O 4.163194 4.526916 4.243321 3.579154 5.204251 11 12 13 14 15 11 C 0.000000 12 H 3.403756 0.000000 13 H 2.161196 2.478414 0.000000 14 H 1.088286 4.301696 2.489049 0.000000 15 O 4.918505 4.975675 6.215445 5.873967 0.000000 16 H 4.100219 5.357231 5.841008 4.837909 2.051607 17 H 4.799163 2.392904 4.689790 5.864698 3.617370 18 S 5.302125 4.357257 6.094213 6.348255 1.691102 19 O 5.324938 4.609575 6.115727 6.297494 2.587580 16 17 18 19 16 H 0.000000 17 H 4.676381 0.000000 18 S 3.104874 2.421063 0.000000 19 O 3.050910 2.935819 1.462240 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 -0.514489 1.701877 -0.231440 2 6 0 0.650909 0.752439 -0.139514 3 6 0 0.544990 -0.637732 -0.308856 4 6 0 -0.741137 -1.298954 -0.660199 5 1 0 1.984900 2.395658 0.311970 6 1 0 -0.356274 2.462007 -1.026490 7 6 0 1.900826 1.317962 0.173834 8 6 0 1.692905 -1.441242 -0.160277 9 1 0 -0.850433 -1.347338 -1.763265 10 6 0 2.925855 -0.870472 0.145852 11 6 0 3.031762 0.516418 0.311823 12 1 0 1.613816 -2.520169 -0.283264 13 1 0 3.806577 -1.500431 0.259389 14 1 0 3.994071 0.964205 0.552271 15 8 0 -1.760886 1.121203 -0.613621 16 1 0 -0.675969 2.213129 0.742751 17 1 0 -0.772562 -2.344406 -0.300361 18 16 0 -2.181442 -0.398251 -0.001889 19 8 0 -2.087961 -0.395255 1.457357 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0978564 0.7497825 0.6271843 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 343.4734834593 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004274 0.001903 0.000330 Ang= 0.54 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.014506 -0.006619 -0.000437 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779064531397E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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 -0.000346742 -0.000244965 -0.000051540 2 6 0.000231813 0.000360925 -0.000634083 3 6 -0.001039444 -0.000110119 -0.000064998 4 6 0.000184101 0.000090713 0.000397765 5 1 -0.000094283 0.000005502 -0.000034524 6 1 -0.000042030 0.000233785 0.000057149 7 6 0.000551146 -0.000076572 0.000301030 8 6 0.000426392 0.000191461 0.000178070 9 1 0.000107402 -0.000119375 0.000020786 10 6 -0.000256931 0.000371471 -0.000013352 11 6 -0.000079217 -0.000327017 0.000008139 12 1 -0.000057019 0.000020854 0.000025096 13 1 0.000012608 -0.000049537 -0.000004625 14 1 0.000019903 0.000065592 0.000006391 15 8 -0.000087558 -0.002150360 -0.000464721 16 1 0.000137070 -0.000134005 0.000049033 17 1 0.000016626 -0.000337042 -0.000184939 18 16 0.000470743 0.002603467 0.000688780 19 8 -0.000154578 -0.000394779 -0.000279458 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603467 RMS 0.000528296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859195 RMS 0.000264637 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 17 19 ITU= 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00664 0.01366 0.01584 0.01678 Eigenvalues --- 0.02065 0.02079 0.02112 0.02116 0.02124 Eigenvalues --- 0.02191 0.04296 0.05271 0.05950 0.06769 Eigenvalues --- 0.07160 0.10019 0.10999 0.12068 0.12354 Eigenvalues --- 0.13621 0.15907 0.15997 0.16001 0.16019 Eigenvalues --- 0.20158 0.21388 0.21999 0.22567 0.23111 Eigenvalues --- 0.24552 0.25302 0.31958 0.32400 0.32652 Eigenvalues --- 0.32906 0.33433 0.33669 0.34886 0.34923 Eigenvalues --- 0.35011 0.35053 0.37885 0.39530 0.41301 Eigenvalues --- 0.41787 0.44468 0.45790 0.49007 0.58912 Eigenvalues --- 0.80450 RFO step: Lambda=-1.91014239D-04 EMin= 2.54343084D-04 Quartic linear search produced a step of -0.06595. Iteration 1 RMS(Cart)= 0.06839996 RMS(Int)= 0.00377897 Iteration 2 RMS(Cart)= 0.00441132 RMS(Int)= 0.00097415 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00097407 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84593 -0.00060 -0.00019 -0.00084 -0.00179 2.84413 R2 2.10001 0.00018 0.00005 0.00112 0.00117 2.10117 R3 2.69692 -0.00007 0.00002 -0.00419 -0.00498 2.69194 R4 2.10134 -0.00011 -0.00001 -0.00030 -0.00032 2.10102 R5 2.65402 -0.00014 -0.00004 -0.00178 -0.00223 2.65179 R6 2.65928 -0.00039 0.00001 -0.00063 -0.00087 2.65840 R7 2.81232 0.00069 0.00007 0.00599 0.00684 2.81915 R8 2.66271 -0.00030 -0.00006 -0.00009 -0.00029 2.66242 R9 2.09669 0.00007 -0.00006 0.00152 0.00146 2.09816 R10 2.09021 0.00038 0.00006 0.00213 0.00219 2.09240 R11 3.44279 0.00053 0.00048 0.00093 0.00206 3.44485 R12 2.05935 0.00001 0.00000 0.00014 0.00013 2.05948 R13 2.63244 0.00007 -0.00003 0.00018 0.00030 2.63274 R14 2.63185 0.00023 0.00000 0.00079 0.00104 2.63289 R15 2.05752 -0.00003 -0.00001 -0.00002 -0.00003 2.05749 R16 2.64712 -0.00025 0.00005 -0.00029 0.00017 2.64729 R17 2.05747 0.00002 0.00000 -0.00011 -0.00011 2.05736 R18 2.05656 0.00001 0.00001 -0.00007 -0.00007 2.05650 R19 3.19572 -0.00186 -0.00097 0.00374 0.00274 3.19846 R20 2.76323 0.00024 -0.00014 0.00401 0.00387 2.76711 A1 1.94413 -0.00009 -0.00012 0.00820 0.00945 1.95358 A2 2.02157 0.00012 0.00014 -0.02003 -0.02483 1.99674 A3 1.92704 0.00014 0.00025 -0.00282 -0.00166 1.92537 A4 1.78346 0.00010 0.00012 -0.00350 -0.00170 1.78175 A5 1.91025 -0.00004 -0.00012 -0.00071 -0.00115 1.90911 A6 1.87010 -0.00025 -0.00031 0.01981 0.02092 1.89102 A7 2.16314 0.00000 0.00003 -0.00105 -0.00422 2.15892 A8 2.03484 -0.00008 -0.00003 -0.00101 0.00142 2.03626 A9 2.08474 0.00009 0.00002 0.00191 0.00266 2.08740 A10 2.13345 -0.00043 -0.00046 0.00564 0.00354 2.13699 A11 2.08323 -0.00001 0.00005 -0.00182 -0.00175 2.08148 A12 2.06642 0.00044 0.00041 -0.00394 -0.00195 2.06446 A13 1.91688 0.00005 0.00034 -0.00508 -0.00458 1.91230 A14 1.94733 0.00001 0.00014 -0.00457 -0.00405 1.94328 A15 1.95871 0.00006 -0.00064 0.01548 0.01382 1.97252 A16 1.85398 -0.00004 -0.00002 -0.00097 -0.00112 1.85286 A17 1.87855 -0.00011 -0.00001 -0.00478 -0.00470 1.87385 A18 1.90421 0.00001 0.00023 -0.00102 -0.00027 1.90394 A19 2.08768 0.00009 0.00005 0.00083 0.00118 2.08885 A20 2.10822 0.00002 -0.00005 -0.00018 -0.00084 2.10738 A21 2.08729 -0.00011 0.00000 -0.00065 -0.00034 2.08695 A22 2.10679 -0.00001 -0.00005 0.00105 0.00062 2.10741 A23 2.08748 0.00006 -0.00001 0.00026 0.00043 2.08791 A24 2.08892 -0.00005 0.00006 -0.00131 -0.00106 2.08786 A25 2.09293 -0.00005 0.00001 -0.00021 -0.00003 2.09291 A26 2.09661 -0.00002 0.00002 -0.00044 -0.00051 2.09610 A27 2.09364 0.00007 -0.00003 0.00066 0.00054 2.09417 A28 2.09044 -0.00004 0.00002 -0.00073 -0.00065 2.08978 A29 2.09787 -0.00005 0.00001 -0.00029 -0.00031 2.09757 A30 2.09487 0.00009 -0.00003 0.00102 0.00097 2.09583 A31 2.07819 0.00041 0.00095 -0.03713 -0.04083 2.03736 A32 1.68796 -0.00027 -0.00046 -0.01121 -0.01415 1.67380 A33 1.88712 -0.00028 -0.00030 -0.00154 -0.00225 1.88487 A34 1.92118 0.00042 0.00112 -0.00491 -0.00335 1.91782 D1 -2.11192 0.00007 0.00493 -0.15050 -0.14502 -2.25694 D2 1.06245 -0.00011 0.00406 -0.14492 -0.14023 0.92223 D3 -0.08394 0.00021 0.00510 -0.16257 -0.15708 -0.24102 D4 3.09044 0.00003 0.00423 -0.15699 -0.15228 2.93815 D5 2.04502 0.00008 0.00499 -0.15323 -0.14887 1.89615 D6 -1.06379 -0.00009 0.00411 -0.14765 -0.14407 -1.20786 D7 0.68794 0.00027 -0.00428 0.19387 0.18849 0.87643 D8 2.80448 0.00029 -0.00426 0.19063 0.18564 2.99012 D9 -1.47102 0.00020 -0.00446 0.19587 0.19170 -1.27931 D10 0.04952 -0.00005 -0.00150 0.01897 0.01772 0.06725 D11 -3.10671 -0.00012 -0.00104 0.00864 0.00780 -3.09892 D12 -3.12573 0.00012 -0.00061 0.01319 0.01277 -3.11296 D13 0.00122 0.00005 -0.00014 0.00286 0.00284 0.00406 D14 -0.02458 0.00011 0.00101 -0.00943 -0.00859 -0.03318 D15 3.11511 0.00010 0.00101 -0.00997 -0.00922 3.10589 D16 -3.13495 -0.00005 0.00018 -0.00406 -0.00387 -3.13881 D17 0.00475 -0.00007 0.00018 -0.00460 -0.00449 0.00026 D18 1.55762 0.00000 -0.00224 0.07765 0.07534 1.63296 D19 -2.67454 0.00000 -0.00197 0.07042 0.06862 -2.60591 D20 -0.53124 0.00006 -0.00204 0.07706 0.07543 -0.45581 D21 -1.56946 0.00007 -0.00270 0.08787 0.08517 -1.48429 D22 0.48156 0.00007 -0.00242 0.08065 0.07846 0.56002 D23 2.62486 0.00014 -0.00249 0.08728 0.08527 2.71013 D24 -0.00476 0.00000 0.00000 0.00094 0.00084 -0.00392 D25 3.13356 0.00002 0.00003 0.00155 0.00156 3.13512 D26 3.12275 -0.00008 0.00044 -0.00892 -0.00863 3.11412 D27 -0.02212 -0.00005 0.00048 -0.00830 -0.00791 -0.03002 D28 0.89797 0.00007 0.00212 -0.04166 -0.04011 0.85786 D29 -1.08674 -0.00020 0.00117 -0.03131 -0.03018 -1.11692 D30 -1.21312 0.00004 0.00210 -0.04169 -0.03976 -1.25288 D31 3.08536 -0.00022 0.00116 -0.03135 -0.02983 3.05553 D32 3.06542 0.00014 0.00202 -0.03750 -0.03583 3.02959 D33 1.08071 -0.00013 0.00107 -0.02716 -0.02590 1.05482 D34 -0.00718 0.00003 -0.00006 0.00251 0.00241 -0.00477 D35 3.13934 0.00002 -0.00007 0.00086 0.00081 3.14016 D36 3.13251 0.00001 -0.00007 0.00196 0.00179 3.13430 D37 -0.00415 0.00000 -0.00008 0.00032 0.00019 -0.00396 D38 0.00236 -0.00003 0.00011 -0.00306 -0.00293 -0.00057 D39 3.14064 0.00000 0.00011 -0.00133 -0.00118 3.13946 D40 -3.13595 -0.00006 0.00008 -0.00368 -0.00366 -3.13961 D41 0.00233 -0.00002 0.00008 -0.00195 -0.00191 0.00042 D42 0.00360 0.00002 -0.00008 0.00134 0.00131 0.00492 D43 3.14027 0.00003 -0.00007 0.00298 0.00290 -3.14001 D44 -3.13468 -0.00001 -0.00008 -0.00038 -0.00044 -3.13512 D45 0.00199 0.00000 -0.00007 0.00125 0.00115 0.00314 D46 -1.02670 -0.00017 0.00093 -0.09339 -0.09068 -1.11738 D47 0.93011 -0.00049 0.00071 -0.10140 -0.10020 0.82990 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.236376 0.001800 NO RMS Displacement 0.068677 0.001200 NO Predicted change in Energy=-1.216810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393468 1.635994 0.250448 2 6 0 -0.768514 0.681390 0.189563 3 6 0 -0.627744 -0.713334 0.125654 4 6 0 0.701112 -1.387622 0.196639 5 1 0 -2.164337 2.335695 0.198645 6 1 0 0.288022 2.366050 1.082437 7 6 0 -2.053570 1.252523 0.151726 8 6 0 -1.779655 -1.517577 0.019500 9 1 0 0.919276 -1.669657 1.248125 10 6 0 -3.048466 -0.943170 -0.017523 11 6 0 -3.187362 0.449083 0.051865 12 1 0 -1.677062 -2.600055 -0.036623 13 1 0 -3.931373 -1.574575 -0.101724 14 1 0 -4.177173 0.900552 0.024664 15 8 0 1.644123 1.022613 0.548545 16 1 0 0.493167 2.184587 -0.711442 17 1 0 0.705685 -2.331136 -0.382812 18 16 0 2.069309 -0.328708 -0.377671 19 8 0 1.856518 -0.045584 -1.798483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505050 0.000000 3 C 2.564720 1.403266 0.000000 4 C 3.039703 2.537846 1.491831 0.000000 5 H 2.652287 2.164516 3.415117 4.698286 0.000000 6 H 1.111893 2.179810 3.352114 3.878832 2.606928 7 C 2.478868 1.406767 2.428632 3.815843 1.089832 8 C 3.836771 2.426270 1.408891 2.490476 3.876568 9 H 3.492730 3.081657 2.137233 1.110298 5.162647 10 C 4.309385 2.807180 2.435820 3.781896 3.402847 11 C 3.777635 2.433876 2.812171 4.302868 2.151146 12 H 4.723729 3.412404 2.164975 2.679574 4.965321 13 H 5.397779 3.895883 3.421608 4.645846 4.301494 14 H 4.634933 3.419675 3.900420 5.391009 2.478188 15 O 1.424512 2.462949 2.890281 2.611961 4.043634 16 H 1.111813 2.159456 3.217937 3.691685 2.813080 17 H 4.029469 3.402380 2.157279 1.107250 5.509485 18 S 2.657637 3.065174 2.770445 1.822936 5.035369 19 O 3.027597 3.372181 3.212436 2.667685 5.081956 6 7 8 9 10 6 H 0.000000 7 C 2.754853 0.000000 8 C 4.526332 2.786749 0.000000 9 H 4.088137 4.310341 2.969322 0.000000 10 C 4.826282 2.416512 1.393268 4.227602 0.000000 11 C 4.100626 1.393188 2.418768 4.773318 1.400884 12 H 5.456744 3.875512 1.088776 3.042563 2.150902 13 H 5.893560 3.403361 2.155883 5.035864 1.088709 14 H 4.817109 2.156321 3.405212 5.837518 2.162191 15 O 1.982138 3.726024 4.295894 2.874567 5.119094 16 H 1.814667 2.845992 4.405226 4.344729 4.775725 17 H 4.938113 4.554320 2.645874 1.772888 4.019146 18 S 3.544943 4.447323 4.047922 2.400819 5.167096 19 O 4.071346 4.558199 4.323607 3.577409 5.294935 11 12 13 14 15 11 C 0.000000 12 H 3.403833 0.000000 13 H 2.161558 2.477451 0.000000 14 H 1.088251 4.302157 2.490511 0.000000 15 O 4.890692 4.949385 6.185013 5.846095 0.000000 16 H 4.140158 5.296988 5.837775 4.899253 2.064570 17 H 4.803580 2.422736 4.706772 5.869595 3.604958 18 S 5.331233 4.394386 6.134860 6.378988 1.692551 19 O 5.395295 4.702729 6.222257 6.373732 2.587411 16 17 18 19 16 H 0.000000 17 H 4.532650 0.000000 18 S 2.985344 2.422646 0.000000 19 O 2.830909 2.924429 1.464290 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 -0.527837 1.671452 -0.182169 2 6 0 0.652004 0.739466 -0.114696 3 6 0 0.553492 -0.652909 -0.258729 4 6 0 -0.734119 -1.335293 -0.578053 5 1 0 1.981159 2.404527 0.267463 6 1 0 -0.353031 2.512276 -0.888401 7 6 0 1.903533 1.323532 0.152764 8 6 0 1.712900 -1.442534 -0.127422 9 1 0 -0.820122 -1.471880 -1.676555 10 6 0 2.948280 -0.855414 0.137758 11 6 0 3.045647 0.535243 0.275842 12 1 0 1.642308 -2.523974 -0.232005 13 1 0 3.837129 -1.475862 0.239148 14 1 0 4.009455 0.996829 0.481517 15 8 0 -1.713852 1.082508 -0.707287 16 1 0 -0.756395 2.078533 0.826877 17 1 0 -0.772344 -2.350342 -0.137349 18 16 0 -2.195269 -0.392489 -0.031010 19 8 0 -2.157054 -0.306450 1.430250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1383320 0.7431819 0.6226556 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 343.5723091545 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.011407 0.003189 -0.000148 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778956210175E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 -0.001390184 0.001338975 0.001403488 2 6 -0.001221370 0.001532724 -0.000368252 3 6 0.000804898 -0.001610494 0.000230515 4 6 -0.000806590 -0.000480226 -0.000319186 5 1 -0.000008796 -0.000072898 -0.000029513 6 1 -0.000279654 -0.000035835 -0.000302729 7 6 0.000047014 -0.000216083 0.000010984 8 6 0.000201956 -0.000016828 0.000096616 9 1 -0.000084894 0.000011031 -0.000225727 10 6 0.000095548 0.000454780 0.000040202 11 6 -0.000077115 -0.000539956 -0.000001859 12 1 -0.000011474 0.000035863 0.000012388 13 1 0.000015345 -0.000011023 -0.000006806 14 1 0.000009637 -0.000021123 -0.000011680 15 8 0.002155057 -0.000081543 -0.001536850 16 1 0.000406220 0.000080635 -0.000036802 17 1 -0.000108467 0.000251386 -0.000103832 18 16 0.000135097 -0.000749247 0.000630447 19 8 0.000117771 0.000129862 0.000518596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155057 RMS 0.000640047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002067640 RMS 0.000373258 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= 1.08D-05 DEPred=-1.22D-04 R=-8.90D-02 Trust test=-8.90D-02 RLast= 5.52D-01 DXMaxT set to 3.49D-01 ITU= -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00077 0.00807 0.01352 0.01539 0.01678 Eigenvalues --- 0.02066 0.02073 0.02112 0.02115 0.02124 Eigenvalues --- 0.02193 0.04359 0.04978 0.05900 0.06698 Eigenvalues --- 0.07171 0.10128 0.11072 0.11712 0.12142 Eigenvalues --- 0.13055 0.15895 0.15992 0.16001 0.16018 Eigenvalues --- 0.19300 0.20738 0.22000 0.22548 0.22903 Eigenvalues --- 0.24559 0.25207 0.30752 0.32401 0.32590 Eigenvalues --- 0.32827 0.33345 0.33460 0.34885 0.34919 Eigenvalues --- 0.35005 0.35053 0.38129 0.39823 0.41533 Eigenvalues --- 0.42047 0.44448 0.45793 0.49175 0.59171 Eigenvalues --- 0.80397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-3.31591967D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39825 0.60175 Iteration 1 RMS(Cart)= 0.04244924 RMS(Int)= 0.00145886 Iteration 2 RMS(Cart)= 0.00179899 RMS(Int)= 0.00017407 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00017406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84413 0.00101 0.00108 -0.00073 0.00045 2.84458 R2 2.10117 -0.00022 -0.00070 0.00027 -0.00043 2.10075 R3 2.69194 0.00207 0.00300 0.00137 0.00447 2.69641 R4 2.10102 0.00011 0.00019 -0.00019 0.00000 2.10103 R5 2.65179 0.00166 0.00134 0.00078 0.00221 2.65400 R6 2.65840 -0.00012 0.00053 -0.00065 -0.00008 2.65833 R7 2.81915 -0.00061 -0.00411 0.00097 -0.00324 2.81591 R8 2.66242 -0.00032 0.00018 -0.00089 -0.00069 2.66173 R9 2.09816 -0.00023 -0.00088 -0.00035 -0.00123 2.09693 R10 2.09240 -0.00016 -0.00132 0.00116 -0.00016 2.09224 R11 3.44485 0.00019 -0.00124 0.00340 0.00209 3.44694 R12 2.05948 -0.00007 -0.00008 0.00002 -0.00006 2.05942 R13 2.63274 0.00017 -0.00018 0.00041 0.00020 2.63294 R14 2.63289 -0.00012 -0.00063 0.00053 -0.00014 2.63275 R15 2.05749 -0.00004 0.00002 -0.00008 -0.00006 2.05742 R16 2.64729 -0.00041 -0.00010 -0.00080 -0.00098 2.64631 R17 2.05736 -0.00001 0.00006 0.00008 0.00014 2.05750 R18 2.05650 -0.00002 0.00004 0.00005 0.00009 2.05659 R19 3.19846 0.00016 -0.00165 -0.00663 -0.00832 3.19014 R20 2.76711 -0.00050 -0.00233 0.00047 -0.00187 2.76524 A1 1.95358 0.00014 -0.00568 0.00025 -0.00563 1.94795 A2 1.99674 -0.00040 0.01494 0.00052 0.01625 2.01299 A3 1.92537 0.00018 0.00100 0.00107 0.00189 1.92727 A4 1.78175 0.00051 0.00102 0.00162 0.00232 1.78407 A5 1.90911 -0.00011 0.00069 -0.00074 0.00001 1.90911 A6 1.89102 -0.00032 -0.01259 -0.00286 -0.01563 1.87538 A7 2.15892 -0.00041 0.00254 0.00095 0.00402 2.16294 A8 2.03626 0.00076 -0.00086 -0.00055 -0.00186 2.03440 A9 2.08740 -0.00035 -0.00160 -0.00012 -0.00184 2.08556 A10 2.13699 0.00061 -0.00213 -0.00018 -0.00196 2.13504 A11 2.08148 -0.00008 0.00105 -0.00018 0.00086 2.08234 A12 2.06446 -0.00053 0.00118 0.00035 0.00120 2.06567 A13 1.91230 -0.00015 0.00276 0.00158 0.00432 1.91662 A14 1.94328 -0.00006 0.00244 -0.00127 0.00106 1.94434 A15 1.97252 0.00018 -0.00832 0.00067 -0.00741 1.96512 A16 1.85286 0.00009 0.00067 -0.00009 0.00062 1.85348 A17 1.87385 -0.00009 0.00283 -0.00051 0.00231 1.87616 A18 1.90394 0.00003 0.00016 -0.00040 -0.00037 1.90356 A19 2.08885 0.00000 -0.00071 0.00063 -0.00013 2.08872 A20 2.10738 0.00003 0.00051 0.00019 0.00081 2.10819 A21 2.08695 -0.00003 0.00020 -0.00083 -0.00068 2.08627 A22 2.10741 0.00004 -0.00038 0.00025 -0.00005 2.10736 A23 2.08791 -0.00001 -0.00026 0.00022 -0.00008 2.08783 A24 2.08786 -0.00003 0.00064 -0.00047 0.00013 2.08799 A25 2.09291 0.00020 0.00002 -0.00005 -0.00007 2.09284 A26 2.09610 -0.00012 0.00031 -0.00036 -0.00004 2.09606 A27 2.09417 -0.00008 -0.00032 0.00042 0.00011 2.09428 A28 2.08978 0.00017 0.00039 -0.00009 0.00029 2.09008 A29 2.09757 -0.00007 0.00018 -0.00039 -0.00020 2.09736 A30 2.09583 -0.00010 -0.00058 0.00048 -0.00009 2.09574 A31 2.03736 0.00045 0.02457 0.00557 0.03101 2.06837 A32 1.67380 0.00036 0.00852 0.00090 0.00989 1.68369 A33 1.88487 -0.00012 0.00135 -0.00389 -0.00251 1.88237 A34 1.91782 -0.00045 0.00202 0.00531 0.00729 1.92511 D1 -2.25694 -0.00015 0.08727 0.00956 0.09671 -2.16023 D2 0.92223 -0.00012 0.08438 0.00081 0.08504 1.00727 D3 -0.24102 0.00034 0.09452 0.01216 0.10656 -0.13446 D4 2.93815 0.00037 0.09164 0.00340 0.09489 3.03304 D5 1.89615 -0.00024 0.08958 0.00959 0.09924 1.99540 D6 -1.20786 -0.00020 0.08669 0.00083 0.08757 -1.12029 D7 0.87643 -0.00064 -0.11342 -0.00918 -0.12250 0.75393 D8 2.99012 -0.00035 -0.11171 -0.00754 -0.11918 2.87094 D9 -1.27931 -0.00035 -0.11536 -0.00874 -0.12421 -1.40353 D10 0.06725 0.00002 -0.01067 -0.00824 -0.01901 0.04823 D11 -3.09892 0.00002 -0.00469 -0.00846 -0.01323 -3.11215 D12 -3.11296 0.00001 -0.00768 0.00075 -0.00701 -3.11998 D13 0.00406 0.00001 -0.00171 0.00053 -0.00123 0.00283 D14 -0.03318 -0.00001 0.00517 0.00768 0.01287 -0.02030 D15 3.10589 -0.00003 0.00555 0.00715 0.01275 3.11864 D16 -3.13881 0.00002 0.00233 -0.00072 0.00161 -3.13720 D17 0.00026 0.00000 0.00270 -0.00125 0.00149 0.00174 D18 1.63296 0.00009 -0.04533 0.00575 -0.03956 1.59340 D19 -2.60591 0.00007 -0.04129 0.00587 -0.03546 -2.64137 D20 -0.45581 0.00019 -0.04539 0.00487 -0.04063 -0.49644 D21 -1.48429 0.00009 -0.05125 0.00598 -0.04529 -1.52958 D22 0.56002 0.00007 -0.04721 0.00610 -0.04119 0.51884 D23 2.71013 0.00019 -0.05131 0.00510 -0.04636 2.66377 D24 -0.00392 -0.00002 -0.00050 0.00033 -0.00014 -0.00407 D25 3.13512 0.00000 -0.00094 0.00059 -0.00034 3.13478 D26 3.11412 -0.00001 0.00519 0.00011 0.00536 3.11949 D27 -0.03002 0.00001 0.00476 0.00038 0.00517 -0.02485 D28 0.85786 -0.00039 0.02414 -0.00370 0.02059 0.87845 D29 -1.11692 -0.00002 0.01816 -0.00882 0.00939 -1.10753 D30 -1.25288 -0.00025 0.02392 -0.00574 0.01821 -1.23467 D31 3.05553 0.00012 0.01795 -0.01086 0.00701 3.06255 D32 3.02959 -0.00032 0.02156 -0.00517 0.01646 3.04605 D33 1.05482 0.00005 0.01558 -0.01029 0.00526 1.06008 D34 -0.00477 -0.00001 -0.00145 0.00110 -0.00035 -0.00512 D35 3.14016 0.00001 -0.00049 0.00044 -0.00006 3.14010 D36 3.13430 -0.00003 -0.00108 0.00058 -0.00048 3.13382 D37 -0.00396 -0.00001 -0.00012 -0.00008 -0.00018 -0.00414 D38 -0.00057 0.00001 0.00177 -0.00048 0.00129 0.00071 D39 3.13946 0.00000 0.00071 -0.00026 0.00045 3.13990 D40 -3.13961 0.00000 0.00220 -0.00075 0.00148 -3.13813 D41 0.00042 -0.00001 0.00115 -0.00052 0.00064 0.00106 D42 0.00492 0.00001 -0.00079 -0.00023 -0.00104 0.00388 D43 -3.14001 -0.00001 -0.00175 0.00042 -0.00133 -3.14134 D44 -3.13512 0.00001 0.00026 -0.00046 -0.00020 -3.13532 D45 0.00314 -0.00001 -0.00069 0.00020 -0.00049 0.00265 D46 -1.11738 0.00054 0.05457 0.00560 0.05985 -1.05753 D47 0.82990 0.00045 0.06030 0.00308 0.06333 0.89324 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.157162 0.001800 NO RMS Displacement 0.042618 0.001200 NO Predicted change in Energy=-1.034054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392449 1.641563 0.278214 2 6 0 -0.765413 0.683462 0.192805 3 6 0 -0.624918 -0.712742 0.135215 4 6 0 0.703108 -1.383950 0.214458 5 1 0 -2.162722 2.336288 0.179039 6 1 0 0.309445 2.305981 1.165604 7 6 0 -2.050539 1.253029 0.138732 8 6 0 -1.775331 -1.517351 0.020753 9 1 0 0.939701 -1.626119 1.271197 10 6 0 -3.043709 -0.943273 -0.030586 11 6 0 -3.183159 0.448770 0.030986 12 1 0 -1.671946 -2.599950 -0.030740 13 1 0 -3.925758 -1.575187 -0.120713 14 1 0 -4.172680 0.900074 -0.008653 15 8 0 1.671123 1.038421 0.471063 16 1 0 0.451734 2.261594 -0.642752 17 1 0 0.701830 -2.347758 -0.330416 18 16 0 2.055253 -0.339856 -0.424844 19 8 0 1.806957 -0.105927 -1.847827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505289 0.000000 3 C 2.568703 1.404437 0.000000 4 C 3.042088 2.535984 1.490118 0.000000 5 H 2.649788 2.164370 3.415164 4.696212 0.000000 6 H 1.111667 2.175828 3.323767 3.830828 2.661924 7 C 2.477620 1.406726 2.428305 3.813392 1.089798 8 C 3.839830 2.427574 1.408527 2.489573 3.876294 9 H 3.458793 3.066677 2.138397 1.109648 5.149612 10 C 4.310906 2.808345 2.435403 3.780593 3.402293 11 C 3.777412 2.434494 2.811507 4.300650 2.150798 12 H 4.727325 3.413586 2.164569 2.679488 4.965008 13 H 5.399402 3.897124 3.421237 4.644923 4.300905 14 H 4.633843 3.420084 3.899806 5.388863 2.477472 15 O 1.426877 2.477928 2.907090 2.621218 4.058091 16 H 1.111815 2.161042 3.257467 3.753398 2.741587 17 H 4.047324 3.408058 2.156467 1.107165 5.514118 18 S 2.680527 3.063466 2.763335 1.824043 5.031673 19 O 3.094285 3.377040 3.196043 2.665491 5.082416 6 7 8 9 10 6 H 0.000000 7 C 2.780773 0.000000 8 C 4.502760 2.786514 0.000000 9 H 3.983690 4.302732 2.991127 0.000000 10 C 4.819976 2.416360 1.393192 4.245995 0.000000 11 C 4.115200 1.393294 2.418205 4.779253 1.400365 12 H 5.424510 3.875241 1.088742 3.076375 2.150886 13 H 5.886852 3.403317 2.155852 5.060899 1.088784 14 H 4.841993 2.156335 3.404716 5.844322 2.161708 15 O 1.985764 3.742628 4.314255 2.876625 5.138911 16 H 1.814488 2.808788 4.436269 4.360692 4.781636 17 H 4.904012 4.556457 2.636138 1.772712 4.011427 18 S 3.546522 4.439867 4.032173 2.403223 5.149656 19 O 4.140121 4.546806 4.279778 3.576510 5.247140 11 12 13 14 15 11 C 0.000000 12 H 3.403273 0.000000 13 H 2.161220 2.477479 0.000000 14 H 1.088301 4.301665 2.490070 0.000000 15 O 4.909725 4.966453 6.205339 5.865091 0.000000 16 H 4.117365 5.340336 5.844301 4.862203 2.055151 17 H 4.800450 2.405872 4.696320 5.866242 3.612217 18 S 5.317017 4.376683 6.114821 6.363787 1.688151 19 O 5.360866 4.650239 6.164875 6.336455 2.589447 16 17 18 19 16 H 0.000000 17 H 4.626687 0.000000 18 S 3.063707 2.423291 0.000000 19 O 2.982279 2.923978 1.463303 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 -0.515773 1.692207 -0.214035 2 6 0 0.652389 0.746994 -0.125353 3 6 0 0.549138 -0.644192 -0.287780 4 6 0 -0.738327 -1.313534 -0.626701 5 1 0 1.986191 2.397720 0.299585 6 1 0 -0.347051 2.480936 -0.979046 7 6 0 1.903455 1.318956 0.168877 8 6 0 1.701673 -1.441965 -0.149334 9 1 0 -0.838348 -1.400675 -1.728391 10 6 0 2.936312 -0.865354 0.140792 11 6 0 3.039133 0.522288 0.298580 12 1 0 1.626301 -2.521607 -0.267878 13 1 0 3.820166 -1.492211 0.247099 14 1 0 4.002276 0.975591 0.525011 15 8 0 -1.742688 1.107533 -0.648560 16 1 0 -0.704645 2.169218 0.772332 17 1 0 -0.772933 -2.346904 -0.230767 18 16 0 -2.189195 -0.392371 -0.015494 19 8 0 -2.121415 -0.367098 1.446020 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1142396 0.7461472 0.6244633 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 343.4352657846 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.007463 -0.001727 0.000334 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779721210274E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 -0.000185501 0.000148607 0.000011631 2 6 -0.000274286 0.000470921 0.000187743 3 6 0.000364549 -0.000397551 0.000071088 4 6 -0.000181803 -0.000061248 -0.000113375 5 1 -0.000011701 -0.000005935 -0.000015970 6 1 0.000005812 -0.000074019 -0.000106276 7 6 0.000168117 -0.000047157 -0.000018502 8 6 0.000163260 -0.000013612 0.000046872 9 1 -0.000079494 -0.000006036 -0.000110611 10 6 -0.000072931 0.000160325 -0.000002596 11 6 -0.000107384 -0.000202041 -0.000002685 12 1 -0.000019823 -0.000017030 0.000008569 13 1 0.000016254 -0.000019774 0.000005160 14 1 0.000014261 0.000011760 -0.000009607 15 8 0.000292922 -0.000398246 -0.000297479 16 1 0.000119860 -0.000004780 -0.000032766 17 1 0.000033688 0.000189821 -0.000030957 18 16 -0.000341503 0.000293184 0.000135926 19 8 0.000095703 -0.000027187 0.000273835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470921 RMS 0.000167955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435537 RMS 0.000095749 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 17 19 20 21 DE= -7.65D-05 DEPred=-1.03D-04 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.8760D-01 1.0441D+00 Trust test= 7.40D-01 RLast= 3.48D-01 DXMaxT set to 5.88D-01 ITU= 1 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00088 0.00559 0.01450 0.01612 0.01680 Eigenvalues --- 0.02063 0.02078 0.02112 0.02115 0.02125 Eigenvalues --- 0.02190 0.04446 0.05362 0.05942 0.06748 Eigenvalues --- 0.07150 0.10077 0.11146 0.11556 0.12184 Eigenvalues --- 0.13263 0.15884 0.15995 0.16001 0.16018 Eigenvalues --- 0.19755 0.21211 0.21999 0.22508 0.23193 Eigenvalues --- 0.24550 0.24980 0.30178 0.32384 0.32601 Eigenvalues --- 0.32942 0.33416 0.33922 0.34885 0.34918 Eigenvalues --- 0.35008 0.35053 0.37265 0.39622 0.40195 Eigenvalues --- 0.41810 0.44592 0.45800 0.49327 0.59575 Eigenvalues --- 0.81282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.59191892D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78734 0.14004 0.07262 Iteration 1 RMS(Cart)= 0.02254956 RMS(Int)= 0.00029971 Iteration 2 RMS(Cart)= 0.00037760 RMS(Int)= 0.00002572 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84458 0.00008 0.00003 0.00019 0.00025 2.84483 R2 2.10075 -0.00013 0.00001 -0.00068 -0.00068 2.10007 R3 2.69641 0.00020 -0.00059 0.00111 0.00057 2.69698 R4 2.10103 0.00003 0.00002 0.00009 0.00011 2.10113 R5 2.65400 0.00033 -0.00031 0.00159 0.00126 2.65526 R6 2.65833 -0.00010 0.00008 -0.00100 -0.00092 2.65741 R7 2.81591 -0.00036 0.00019 -0.00041 -0.00026 2.81565 R8 2.66173 -0.00009 0.00017 -0.00068 -0.00052 2.66121 R9 2.09693 -0.00012 0.00015 -0.00031 -0.00015 2.09678 R10 2.09224 -0.00015 -0.00012 0.00059 0.00046 2.09270 R11 3.44694 -0.00017 -0.00059 -0.00058 -0.00120 3.44574 R12 2.05942 -0.00001 0.00000 0.00005 0.00005 2.05947 R13 2.63294 0.00014 -0.00006 0.00102 0.00096 2.63390 R14 2.63275 0.00005 -0.00005 0.00082 0.00077 2.63352 R15 2.05742 0.00001 0.00002 0.00006 0.00008 2.05750 R16 2.64631 -0.00010 0.00020 -0.00124 -0.00103 2.64527 R17 2.05750 0.00000 -0.00002 0.00007 0.00005 2.05755 R18 2.05659 -0.00001 -0.00002 0.00002 0.00000 2.05659 R19 3.19014 -0.00044 0.00157 -0.00127 0.00033 3.19047 R20 2.76524 -0.00029 0.00012 0.00098 0.00109 2.76633 A1 1.94795 0.00000 0.00051 0.00104 0.00153 1.94948 A2 2.01299 -0.00006 -0.00165 -0.00221 -0.00378 2.00922 A3 1.92727 0.00011 -0.00028 0.00073 0.00043 1.92770 A4 1.78407 0.00002 -0.00037 0.00004 -0.00036 1.78372 A5 1.90911 0.00000 0.00008 0.00015 0.00024 1.90935 A6 1.87538 -0.00007 0.00181 0.00023 0.00201 1.87740 A7 2.16294 -0.00017 -0.00055 -0.00050 -0.00105 2.16189 A8 2.03440 0.00023 0.00029 0.00064 0.00094 2.03535 A9 2.08556 -0.00006 0.00020 -0.00017 0.00002 2.08558 A10 2.13504 0.00011 0.00016 0.00378 0.00386 2.13889 A11 2.08234 0.00001 -0.00006 -0.00060 -0.00063 2.08171 A12 2.06567 -0.00012 -0.00011 -0.00319 -0.00325 2.06241 A13 1.91662 -0.00005 -0.00059 -0.00094 -0.00150 1.91511 A14 1.94434 0.00003 0.00007 -0.00297 -0.00286 1.94148 A15 1.96512 0.00002 0.00057 0.00666 0.00712 1.97224 A16 1.85348 0.00003 -0.00005 0.00037 0.00030 1.85378 A17 1.87616 0.00000 -0.00015 -0.00032 -0.00045 1.87571 A18 1.90356 -0.00003 0.00010 -0.00308 -0.00293 1.90064 A19 2.08872 0.00001 -0.00006 0.00042 0.00036 2.08908 A20 2.10819 0.00001 -0.00011 0.00049 0.00038 2.10856 A21 2.08627 -0.00002 0.00017 -0.00091 -0.00074 2.08554 A22 2.10736 0.00000 -0.00003 0.00059 0.00054 2.10790 A23 2.08783 0.00002 -0.00001 0.00046 0.00046 2.08829 A24 2.08799 -0.00002 0.00005 -0.00106 -0.00100 2.08699 A25 2.09284 0.00002 0.00002 -0.00008 -0.00006 2.09277 A26 2.09606 -0.00004 0.00005 -0.00073 -0.00068 2.09538 A27 2.09428 0.00001 -0.00006 0.00081 0.00075 2.09503 A28 2.09008 0.00002 -0.00001 -0.00023 -0.00024 2.08984 A29 2.09736 -0.00003 0.00007 -0.00061 -0.00054 2.09682 A30 2.09574 0.00000 -0.00005 0.00083 0.00078 2.09652 A31 2.06837 0.00004 -0.00363 -0.00235 -0.00586 2.06251 A32 1.68369 0.00012 -0.00108 0.00604 0.00494 1.68863 A33 1.88237 0.00004 0.00070 -0.00208 -0.00137 1.88100 A34 1.92511 -0.00006 -0.00131 -0.00260 -0.00390 1.92122 D1 -2.16023 -0.00003 -0.01004 -0.02978 -0.03983 -2.20006 D2 1.00727 0.00003 -0.00790 -0.02819 -0.03610 0.97117 D3 -0.13446 -0.00005 -0.01125 -0.03046 -0.04172 -0.17618 D4 3.03304 0.00001 -0.00912 -0.02887 -0.03799 2.99505 D5 1.99540 -0.00010 -0.01029 -0.03120 -0.04149 1.95391 D6 -1.12029 -0.00004 -0.00816 -0.02961 -0.03776 -1.15805 D7 0.75393 0.00003 0.01236 0.02512 0.03751 0.79144 D8 2.87094 0.00001 0.01186 0.02524 0.03711 2.90805 D9 -1.40353 -0.00002 0.01249 0.02551 0.03800 -1.36553 D10 0.04823 0.00002 0.00276 0.00213 0.00489 0.05313 D11 -3.11215 0.00004 0.00225 0.00104 0.00329 -3.10885 D12 -3.11998 -0.00004 0.00056 0.00051 0.00107 -3.11890 D13 0.00283 -0.00001 0.00006 -0.00059 -0.00053 0.00230 D14 -0.02030 -0.00003 -0.00211 -0.00141 -0.00353 -0.02383 D15 3.11864 -0.00004 -0.00204 -0.00160 -0.00364 3.11500 D16 -3.13720 0.00003 -0.00006 0.00011 0.00005 -3.13715 D17 0.00174 0.00002 0.00001 -0.00007 -0.00006 0.00168 D18 1.59340 0.00008 0.00294 0.03064 0.03358 1.62698 D19 -2.64137 0.00010 0.00256 0.02869 0.03128 -2.61010 D20 -0.49644 0.00010 0.00316 0.02734 0.03053 -0.46591 D21 -1.52958 0.00005 0.00345 0.03170 0.03514 -1.49444 D22 0.51884 0.00008 0.00306 0.02975 0.03283 0.55167 D23 2.66377 0.00007 0.00367 0.02840 0.03208 2.69585 D24 -0.00407 0.00000 -0.00003 0.00080 0.00076 -0.00330 D25 3.13478 0.00000 -0.00004 0.00060 0.00056 3.13534 D26 3.11949 0.00002 -0.00051 -0.00018 -0.00069 3.11880 D27 -0.02485 0.00003 -0.00053 -0.00037 -0.00089 -0.02575 D28 0.87845 -0.00005 -0.00147 -0.02664 -0.02810 0.85034 D29 -1.10753 -0.00005 0.00019 -0.02570 -0.02550 -1.13303 D30 -1.23467 0.00000 -0.00099 -0.02937 -0.03034 -1.26501 D31 3.06255 0.00000 0.00067 -0.02843 -0.02774 3.03481 D32 3.04605 -0.00002 -0.00090 -0.02807 -0.02898 3.01707 D33 1.06008 -0.00002 0.00076 -0.02713 -0.02638 1.03370 D34 -0.00512 -0.00001 -0.00010 0.00053 0.00042 -0.00470 D35 3.14010 0.00000 -0.00005 0.00037 0.00033 3.14043 D36 3.13382 -0.00002 -0.00003 0.00035 0.00032 3.13414 D37 -0.00414 -0.00001 0.00003 0.00019 0.00022 -0.00392 D38 0.00071 0.00001 -0.00006 -0.00035 -0.00041 0.00031 D39 3.13990 0.00000 -0.00001 -0.00084 -0.00085 3.13906 D40 -3.13813 0.00001 -0.00005 -0.00016 -0.00020 -3.13834 D41 0.00106 0.00000 0.00000 -0.00065 -0.00065 0.00041 D42 0.00388 0.00000 0.00013 -0.00032 -0.00019 0.00369 D43 -3.14134 -0.00002 0.00007 -0.00017 -0.00010 -3.14144 D44 -3.13532 0.00000 0.00007 0.00018 0.00025 -3.13506 D45 0.00265 -0.00001 0.00002 0.00033 0.00035 0.00300 D46 -1.05753 0.00000 -0.00614 0.00168 -0.00445 -1.06198 D47 0.89324 0.00008 -0.00619 0.00137 -0.00483 0.88841 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.088418 0.001800 NO RMS Displacement 0.022531 0.001200 NO Predicted change in Energy=-1.523669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390435 1.643484 0.264593 2 6 0 -0.768150 0.685137 0.190170 3 6 0 -0.626470 -0.711546 0.130879 4 6 0 0.699897 -1.386535 0.202809 5 1 0 -2.167158 2.336321 0.185547 6 1 0 0.296538 2.335236 1.129272 7 6 0 -2.053710 1.253215 0.143989 8 6 0 -1.777016 -1.516439 0.023336 9 1 0 0.923986 -1.660903 1.254306 10 6 0 -3.046579 -0.943365 -0.020508 11 6 0 -3.186827 0.447993 0.042279 12 1 0 -1.674008 -2.599075 -0.028964 13 1 0 -3.928106 -1.576677 -0.106154 14 1 0 -4.176598 0.899224 0.008472 15 8 0 1.662227 1.039518 0.498275 16 1 0 0.466881 2.234186 -0.674282 17 1 0 0.699507 -2.333930 -0.370602 18 16 0 2.066831 -0.336639 -0.392192 19 8 0 1.853746 -0.092136 -1.819694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505419 0.000000 3 C 2.568685 1.405102 0.000000 4 C 3.046408 2.539123 1.489978 0.000000 5 H 2.650953 2.164175 3.415582 4.698932 0.000000 6 H 1.111309 2.176764 3.336407 3.856502 2.638260 7 C 2.478043 1.406240 2.428471 3.814982 1.089824 8 C 3.839422 2.427464 1.408252 2.486802 3.875859 9 H 3.490441 3.082144 2.137120 1.109568 5.164805 10 C 4.311164 2.808494 2.435895 3.779200 3.401791 11 C 3.778283 2.434771 2.812082 4.300917 2.150822 12 H 4.727304 3.413890 2.164636 2.675705 4.964609 13 H 5.399693 3.897298 3.421321 4.642200 4.300881 14 H 4.634362 3.419995 3.900381 5.389125 2.476783 15 O 1.427178 2.475327 2.905054 2.626616 4.055081 16 H 1.111872 2.161512 3.243615 3.732721 2.772706 17 H 4.039656 3.403416 2.154490 1.107410 5.508022 18 S 2.676296 3.069248 2.769120 1.823407 5.040353 19 O 3.081868 3.393824 3.215567 2.664086 5.107451 6 7 8 9 10 6 H 0.000000 7 C 2.768613 0.000000 8 C 4.511997 2.786054 0.000000 9 H 4.047029 4.311793 2.971796 0.000000 10 C 4.821582 2.416156 1.393601 4.231477 0.000000 11 C 4.108172 1.393801 2.418040 4.776529 1.399817 12 H 5.438013 3.874819 1.088782 3.045738 2.150674 13 H 5.888714 3.403560 2.155826 5.039915 1.088811 14 H 4.829832 2.156462 3.404944 5.841430 2.161693 15 O 1.985484 3.738899 4.311250 2.899802 5.135544 16 H 1.814397 2.825819 4.425939 4.370367 4.782118 17 H 4.920682 4.551111 2.637545 1.773044 4.011158 18 S 3.547916 4.449042 4.042245 2.402233 5.162675 19 O 4.124734 4.575394 4.313680 3.574207 5.289125 11 12 13 14 15 11 C 0.000000 12 H 3.402693 0.000000 13 H 2.161206 2.476331 0.000000 14 H 1.088301 4.301448 2.490978 0.000000 15 O 4.906236 4.964655 6.201744 5.861012 0.000000 16 H 4.129592 5.325434 5.844772 4.879568 2.056933 17 H 4.797203 2.412589 4.696612 5.862882 3.614129 18 S 5.329665 4.386846 6.128521 6.377170 1.688326 19 O 5.400561 4.683641 6.210466 6.378874 2.586562 16 17 18 19 16 H 0.000000 17 H 4.584105 0.000000 18 S 3.041143 2.420581 0.000000 19 O 2.940601 2.908225 1.463881 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 -0.515086 1.687508 -0.196361 2 6 0 0.656315 0.745258 -0.117171 3 6 0 0.552796 -0.647458 -0.271885 4 6 0 -0.733865 -1.324380 -0.597945 5 1 0 1.992192 2.398919 0.288410 6 1 0 -0.341782 2.497066 -0.937703 7 6 0 1.908885 1.319469 0.163652 8 6 0 1.707470 -1.442698 -0.139610 9 1 0 -0.823642 -1.448812 -1.696852 10 6 0 2.944279 -0.863441 0.137679 11 6 0 3.046958 0.524485 0.288038 12 1 0 1.633243 -2.523067 -0.252479 13 1 0 3.829111 -1.489648 0.239888 14 1 0 4.011098 0.980543 0.504472 15 8 0 -1.730751 1.104789 -0.664800 16 1 0 -0.720305 2.136737 0.799801 17 1 0 -0.771176 -2.343918 -0.167238 18 16 0 -2.193874 -0.390261 -0.031721 19 8 0 -2.158408 -0.349301 1.431157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1264656 0.7428133 0.6211930 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 343.3172690405 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002329 0.001461 0.000313 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779937552285E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000016920 -0.000006810 0.000043401 2 6 -0.000019028 0.000053039 -0.000017732 3 6 0.000141562 0.000125754 0.000087229 4 6 0.000018237 0.000009519 -0.000078623 5 1 0.000018227 -0.000007223 -0.000008014 6 1 0.000002683 -0.000013061 -0.000031072 7 6 -0.000081661 -0.000069819 -0.000019208 8 6 -0.000148721 -0.000007903 0.000036964 9 1 -0.000026677 -0.000037943 -0.000019582 10 6 0.000060885 -0.000071013 -0.000046925 11 6 0.000052973 0.000087649 0.000027988 12 1 0.000008464 -0.000009008 0.000016617 13 1 0.000000490 0.000015054 0.000028244 14 1 0.000008345 -0.000016056 -0.000004825 15 8 0.000008136 -0.000397348 -0.000252637 16 1 0.000007401 0.000012017 -0.000018708 17 1 0.000049638 0.000051626 -0.000035823 18 16 -0.000161292 0.000352291 -0.000153850 19 8 0.000077259 -0.000070766 0.000446555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446555 RMS 0.000113347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458523 RMS 0.000068312 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 17 19 20 21 22 DE= -2.16D-05 DEPred=-1.52D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 9.8823D-01 4.7255D-01 Trust test= 1.42D+00 RLast= 1.58D-01 DXMaxT set to 5.88D-01 ITU= 1 1 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00048 0.00473 0.01460 0.01646 0.01683 Eigenvalues --- 0.02062 0.02077 0.02111 0.02116 0.02125 Eigenvalues --- 0.02202 0.04408 0.05424 0.05963 0.06759 Eigenvalues --- 0.07162 0.10143 0.11132 0.11713 0.12136 Eigenvalues --- 0.13318 0.15984 0.15998 0.16002 0.16030 Eigenvalues --- 0.19459 0.21330 0.21999 0.22505 0.23262 Eigenvalues --- 0.24637 0.24980 0.28809 0.32382 0.32637 Eigenvalues --- 0.33004 0.33424 0.33897 0.34885 0.34921 Eigenvalues --- 0.35011 0.35055 0.38377 0.39675 0.41370 Eigenvalues --- 0.42171 0.44611 0.45798 0.49295 0.59532 Eigenvalues --- 0.82129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-1.18864179D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98477 -0.79894 -0.01409 -0.17174 Iteration 1 RMS(Cart)= 0.02911995 RMS(Int)= 0.00054094 Iteration 2 RMS(Cart)= 0.00062709 RMS(Int)= 0.00021859 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84483 -0.00006 0.00002 -0.00035 -0.00044 2.84439 R2 2.10007 -0.00003 -0.00055 -0.00002 -0.00057 2.09950 R3 2.69698 0.00001 0.00054 -0.00034 0.00014 2.69711 R4 2.10113 0.00002 0.00005 0.00014 0.00020 2.10133 R5 2.65526 -0.00005 0.00127 -0.00065 0.00044 2.65569 R6 2.65741 -0.00001 -0.00107 0.00022 -0.00091 2.65650 R7 2.81565 -0.00001 0.00031 0.00054 0.00088 2.81653 R8 2.66121 0.00009 -0.00069 0.00067 -0.00007 2.66115 R9 2.09678 -0.00001 -0.00013 0.00019 0.00006 2.09684 R10 2.09270 -0.00003 0.00080 0.00011 0.00092 2.09362 R11 3.44574 -0.00010 -0.00044 -0.00060 -0.00097 3.44477 R12 2.05947 -0.00001 0.00006 -0.00004 0.00002 2.05949 R13 2.63390 -0.00008 0.00103 -0.00050 0.00058 2.63448 R14 2.63352 -0.00007 0.00091 -0.00037 0.00061 2.63413 R15 2.05750 0.00001 0.00006 0.00004 0.00010 2.05760 R16 2.64527 0.00003 -0.00117 0.00032 -0.00075 2.64452 R17 2.05755 -0.00001 0.00006 -0.00006 0.00000 2.05756 R18 2.05659 -0.00001 0.00001 -0.00006 -0.00005 2.05654 R19 3.19047 -0.00040 -0.00075 -0.00034 -0.00099 3.18948 R20 2.76633 -0.00046 0.00140 -0.00073 0.00067 2.76700 A1 1.94948 -0.00001 0.00209 0.00002 0.00236 1.95184 A2 2.00922 -0.00003 -0.00496 -0.00048 -0.00638 2.00283 A3 1.92770 0.00003 0.00049 -0.00031 0.00035 1.92805 A4 1.78372 0.00002 -0.00021 -0.00011 0.00001 1.78373 A5 1.90935 -0.00001 0.00004 -0.00010 -0.00012 1.90923 A6 1.87740 -0.00001 0.00267 0.00104 0.00397 1.88137 A7 2.16189 -0.00008 -0.00101 -0.00012 -0.00189 2.16000 A8 2.03535 0.00006 0.00083 -0.00010 0.00133 2.03668 A9 2.08558 0.00001 0.00013 0.00025 0.00052 2.08610 A10 2.13889 0.00003 0.00404 0.00074 0.00417 2.14306 A11 2.08171 -0.00002 -0.00076 -0.00031 -0.00099 2.08071 A12 2.06241 -0.00001 -0.00332 -0.00043 -0.00322 2.05919 A13 1.91511 -0.00003 -0.00147 -0.00027 -0.00161 1.91350 A14 1.94148 0.00005 -0.00332 0.00006 -0.00307 1.93841 A15 1.97224 0.00002 0.00801 0.00125 0.00869 1.98093 A16 1.85378 0.00000 0.00022 -0.00026 -0.00011 1.85367 A17 1.87571 0.00000 -0.00082 0.00000 -0.00075 1.87496 A18 1.90064 -0.00003 -0.00300 -0.00089 -0.00362 1.89702 A19 2.08908 -0.00002 0.00053 -0.00035 0.00026 2.08934 A20 2.10856 0.00001 0.00038 0.00004 0.00027 2.10883 A21 2.08554 0.00001 -0.00091 0.00030 -0.00053 2.08501 A22 2.10790 0.00000 0.00063 0.00012 0.00063 2.10853 A23 2.08829 -0.00001 0.00051 -0.00026 0.00031 2.08860 A24 2.08699 0.00001 -0.00114 0.00014 -0.00094 2.08605 A25 2.09277 0.00000 -0.00008 -0.00005 -0.00009 2.09268 A26 2.09538 0.00001 -0.00077 0.00030 -0.00048 2.09489 A27 2.09503 -0.00001 0.00085 -0.00025 0.00058 2.09561 A28 2.08984 0.00001 -0.00029 -0.00006 -0.00033 2.08950 A29 2.09682 0.00001 -0.00062 0.00028 -0.00036 2.09646 A30 2.09652 -0.00001 0.00092 -0.00021 0.00069 2.09722 A31 2.06251 0.00011 -0.00702 0.00051 -0.00727 2.05525 A32 1.68863 -0.00002 0.00427 0.00059 0.00422 1.69286 A33 1.88100 0.00002 -0.00220 0.00032 -0.00194 1.87906 A34 1.92122 -0.00003 -0.00306 -0.00109 -0.00400 1.91721 D1 -2.20006 0.00001 -0.04616 -0.00229 -0.04834 -2.24840 D2 0.97117 0.00001 -0.04383 -0.00343 -0.04712 0.92405 D3 -0.17618 0.00001 -0.04826 -0.00274 -0.05093 -0.22711 D4 2.99505 0.00001 -0.04593 -0.00388 -0.04970 2.94535 D5 1.95391 0.00001 -0.04798 -0.00196 -0.05007 1.90384 D6 -1.15805 0.00001 -0.04565 -0.00310 -0.04884 -1.20689 D7 0.79144 0.00005 0.04654 0.00290 0.04927 0.84071 D8 2.90805 0.00003 0.04628 0.00259 0.04875 2.95680 D9 -1.36553 0.00003 0.04726 0.00283 0.05016 -1.31536 D10 0.05313 0.00000 0.00433 -0.00176 0.00265 0.05578 D11 -3.10885 0.00000 0.00213 -0.00195 0.00025 -3.10861 D12 -3.11890 0.00000 0.00195 -0.00059 0.00140 -3.11750 D13 0.00230 0.00000 -0.00026 -0.00078 -0.00100 0.00130 D14 -0.02383 0.00000 -0.00256 0.00084 -0.00177 -0.02560 D15 3.11500 0.00000 -0.00280 0.00164 -0.00123 3.11377 D16 -3.13715 0.00001 -0.00032 -0.00024 -0.00055 -3.13771 D17 0.00168 0.00001 -0.00056 0.00056 -0.00002 0.00166 D18 1.62698 0.00004 0.03866 0.00624 0.04488 1.67186 D19 -2.61010 0.00005 0.03600 0.00580 0.04190 -2.56819 D20 -0.46591 0.00005 0.03547 0.00560 0.04122 -0.42469 D21 -1.49444 0.00004 0.04081 0.00643 0.04723 -1.44721 D22 0.55167 0.00005 0.03815 0.00599 0.04425 0.59592 D23 2.69585 0.00006 0.03762 0.00579 0.04357 2.73942 D24 -0.00330 0.00000 0.00087 0.00063 0.00146 -0.00184 D25 3.13534 0.00001 0.00076 0.00103 0.00177 3.13711 D26 3.11880 0.00000 -0.00116 0.00046 -0.00074 3.11806 D27 -0.02575 0.00001 -0.00128 0.00086 -0.00043 -0.02618 D28 0.85034 -0.00006 -0.03074 -0.00512 -0.03597 0.81438 D29 -1.13303 -0.00004 -0.02855 -0.00426 -0.03279 -1.16582 D30 -1.26501 -0.00003 -0.03332 -0.00557 -0.03888 -1.30389 D31 3.03481 0.00000 -0.03114 -0.00470 -0.03571 2.99910 D32 3.01707 -0.00002 -0.03163 -0.00482 -0.03655 2.98052 D33 1.03370 0.00001 -0.02944 -0.00396 -0.03338 1.00033 D34 -0.00470 0.00000 0.00077 -0.00015 0.00060 -0.00409 D35 3.14043 0.00000 0.00045 -0.00057 -0.00011 3.14031 D36 3.13414 0.00000 0.00053 0.00064 0.00114 3.13528 D37 -0.00392 0.00000 0.00021 0.00022 0.00042 -0.00350 D38 0.00031 0.00000 -0.00066 -0.00023 -0.00088 -0.00058 D39 3.13906 0.00002 -0.00095 0.00109 0.00015 3.13920 D40 -3.13834 -0.00001 -0.00055 -0.00063 -0.00120 -3.13953 D41 0.00041 0.00000 -0.00084 0.00069 -0.00017 0.00025 D42 0.00369 0.00000 -0.00016 -0.00002 -0.00016 0.00353 D43 -3.14144 0.00000 0.00016 0.00041 0.00056 -3.14087 D44 -3.13506 -0.00001 0.00014 -0.00133 -0.00118 -3.13625 D45 0.00300 -0.00002 0.00045 -0.00091 -0.00047 0.00254 D46 -1.06198 -0.00001 -0.00884 0.00080 -0.00760 -1.06959 D47 0.88841 0.00000 -0.01019 0.00111 -0.00898 0.87943 Item Value Threshold Converged? Maximum Force 0.000459 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.112932 0.001800 NO RMS Displacement 0.029090 0.001200 NO Predicted change in Energy=-9.563113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387706 1.644461 0.247465 2 6 0 -0.771807 0.686794 0.184265 3 6 0 -0.628694 -0.709938 0.124106 4 6 0 0.696620 -1.388945 0.186709 5 1 0 -2.172050 2.336579 0.191243 6 1 0 0.279868 2.369311 1.082510 7 6 0 -2.057731 1.253600 0.148450 8 6 0 -1.779818 -1.515307 0.027302 9 1 0 0.904798 -1.704888 1.229806 10 6 0 -3.050527 -0.943338 -0.006882 11 6 0 -3.191433 0.447549 0.056062 12 1 0 -1.677258 -2.598087 -0.024009 13 1 0 -3.931842 -1.578024 -0.084155 14 1 0 -4.181520 0.898557 0.030376 15 8 0 1.647904 1.039008 0.534470 16 1 0 0.487349 2.198295 -0.711612 17 1 0 0.699249 -2.314004 -0.422955 18 16 0 2.081106 -0.331596 -0.350092 19 8 0 1.913507 -0.072959 -1.781523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505188 0.000000 3 C 2.567388 1.405333 0.000000 4 C 3.049701 2.542632 1.490445 0.000000 5 H 2.652270 2.163913 3.415804 4.702001 0.000000 6 H 1.111007 2.178010 3.350492 3.885953 2.609086 7 C 2.478455 1.405758 2.428625 3.817193 1.089836 8 C 3.838068 2.426927 1.408218 2.484779 3.875274 9 H 3.528530 3.102306 2.136375 1.109599 5.184502 10 C 4.310782 2.808280 2.436577 3.778512 3.401299 11 C 3.778818 2.434803 2.812834 4.301945 2.150780 12 H 4.726202 3.413746 2.164840 2.672400 4.964079 13 H 5.399340 3.897085 3.421656 4.640234 4.300794 14 H 4.634795 3.419747 3.901104 5.390117 2.476239 15 O 1.427251 2.470162 2.900019 2.630748 4.048894 16 H 1.111975 2.161644 3.225182 3.703926 2.811880 17 H 4.026906 3.396691 2.153076 1.107895 5.499956 18 S 2.670109 3.075999 2.776873 1.822895 5.049905 19 O 3.065027 3.413570 3.240363 2.662062 5.137067 6 7 8 9 10 6 H 0.000000 7 C 2.753480 0.000000 8 C 4.521729 2.785455 0.000000 9 H 4.124480 4.324184 2.947732 0.000000 10 C 4.822028 2.415846 1.393922 4.213544 0.000000 11 C 4.098378 1.394107 2.417909 4.773863 1.399422 12 H 5.452502 3.874274 1.088836 3.006138 2.150432 13 H 5.889063 3.403599 2.155820 5.013549 1.088812 14 H 4.813948 2.156496 3.405131 5.838424 2.161738 15 O 1.985340 3.731862 4.304768 2.926545 5.128159 16 H 1.814158 2.847734 4.413262 4.379293 4.783626 17 H 4.937180 4.544804 2.643184 1.773384 4.014058 18 S 3.548479 4.459974 4.055901 2.401189 5.179352 19 O 4.103187 4.610346 4.358081 3.570545 5.343084 11 12 13 14 15 11 C 0.000000 12 H 3.402210 0.000000 13 H 2.161205 2.475337 0.000000 14 H 1.088274 4.301257 2.491768 0.000000 15 O 4.898764 4.959543 6.193958 5.852865 0.000000 16 H 4.145826 5.306939 5.846669 4.902877 2.059989 17 H 4.795105 2.426447 4.701431 5.860713 3.613765 18 S 5.345250 4.400979 6.146532 6.393631 1.687800 19 O 5.450510 4.728501 6.270118 6.432432 2.582796 16 17 18 19 16 H 0.000000 17 H 4.526485 0.000000 18 S 3.011828 2.417598 0.000000 19 O 2.887426 2.888324 1.464233 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 -0.514275 1.680150 -0.174608 2 6 0 0.660891 0.742233 -0.104700 3 6 0 0.557297 -0.651691 -0.250314 4 6 0 -0.729377 -1.337521 -0.559400 5 1 0 1.998378 2.400299 0.275383 6 1 0 -0.335198 2.514571 -0.885951 7 6 0 1.915166 1.319971 0.158292 8 6 0 1.715340 -1.443533 -0.127838 9 1 0 -0.806441 -1.510517 -1.652718 10 6 0 2.954527 -0.860710 0.132451 11 6 0 3.056438 0.527771 0.274279 12 1 0 1.642821 -2.524640 -0.235135 13 1 0 3.841364 -1.485300 0.226894 14 1 0 4.021899 0.987316 0.476874 15 8 0 -1.713007 1.099085 -0.686910 16 1 0 -0.740962 2.095191 0.831793 17 1 0 -0.771696 -2.337506 -0.084351 18 16 0 -2.199821 -0.387071 -0.052071 19 8 0 -2.205626 -0.324872 1.410829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1437295 0.7386367 0.6172841 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 343.2016321644 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003169 0.001858 0.000419 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780049091385E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091808 0.000046353 0.000068817 2 6 0.000084386 -0.000196736 -0.000067859 3 6 0.000164233 0.000160421 0.000131739 4 6 -0.000056519 -0.000045067 -0.000123428 5 1 0.000039868 0.000002780 -0.000014582 6 1 0.000003754 0.000013774 0.000019143 7 6 -0.000370256 -0.000030564 -0.000027373 8 6 -0.000320286 -0.000028286 0.000009830 9 1 -0.000017966 -0.000027479 0.000005877 10 6 0.000219890 -0.000265841 0.000000838 11 6 0.000136001 0.000282679 0.000026086 12 1 0.000042589 0.000013350 0.000001111 13 1 -0.000011734 0.000037438 0.000004697 14 1 -0.000009701 -0.000039218 -0.000016620 15 8 -0.000005001 0.000030576 -0.000137075 16 1 -0.000010299 0.000033501 0.000009511 17 1 -0.000027525 0.000012713 -0.000007960 18 16 0.000004201 0.000040799 -0.000200158 19 8 0.000042556 -0.000041193 0.000317407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370256 RMS 0.000117997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322444 RMS 0.000056928 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -1.12D-05 DEPred=-9.56D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 9.8823D-01 6.1084D-01 Trust test= 1.17D+00 RLast= 2.04D-01 DXMaxT set to 6.11D-01 ITU= 1 1 1 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00043 0.00431 0.01434 0.01646 0.01687 Eigenvalues --- 0.02062 0.02076 0.02111 0.02117 0.02125 Eigenvalues --- 0.02202 0.04378 0.05574 0.06036 0.06744 Eigenvalues --- 0.07168 0.10229 0.11222 0.11927 0.12108 Eigenvalues --- 0.13429 0.15993 0.16001 0.16005 0.16083 Eigenvalues --- 0.19182 0.21529 0.21999 0.22554 0.23345 Eigenvalues --- 0.24608 0.25043 0.28944 0.32388 0.32636 Eigenvalues --- 0.33012 0.33439 0.33952 0.34886 0.34923 Eigenvalues --- 0.35015 0.35055 0.38230 0.39687 0.41919 Eigenvalues --- 0.42762 0.44619 0.45808 0.49426 0.59367 Eigenvalues --- 0.81130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-6.20542501D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34681 -0.39731 0.13245 -0.09917 0.01722 Iteration 1 RMS(Cart)= 0.00595570 RMS(Int)= 0.00002343 Iteration 2 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84439 0.00013 -0.00010 0.00017 0.00009 2.84448 R2 2.09950 0.00002 -0.00022 0.00016 -0.00005 2.09944 R3 2.69711 0.00000 0.00047 -0.00042 0.00006 2.69718 R4 2.10133 0.00001 0.00007 -0.00005 0.00002 2.10135 R5 2.65569 -0.00006 0.00031 -0.00035 -0.00003 2.65567 R6 2.65650 0.00019 -0.00026 0.00051 0.00025 2.65674 R7 2.81653 -0.00006 -0.00006 -0.00015 -0.00022 2.81631 R8 2.66115 0.00012 -0.00005 0.00024 0.00019 2.66134 R9 2.09684 0.00001 -0.00010 0.00004 -0.00006 2.09678 R10 2.09362 -0.00001 0.00024 0.00004 0.00028 2.09390 R11 3.44477 0.00004 -0.00014 0.00027 0.00011 3.44489 R12 2.05949 0.00000 0.00000 0.00003 0.00003 2.05952 R13 2.63448 -0.00017 0.00016 -0.00033 -0.00017 2.63431 R14 2.63413 -0.00020 0.00014 -0.00040 -0.00026 2.63387 R15 2.05760 -0.00001 0.00003 -0.00003 0.00000 2.05760 R16 2.64452 0.00016 -0.00029 0.00042 0.00013 2.64465 R17 2.05756 -0.00001 0.00001 -0.00002 -0.00001 2.05755 R18 2.05654 -0.00001 -0.00001 0.00000 -0.00001 2.05653 R19 3.18948 -0.00001 -0.00109 -0.00029 -0.00139 3.18809 R20 2.76700 -0.00032 -0.00004 -0.00028 -0.00032 2.76668 A1 1.95184 0.00002 0.00012 0.00009 0.00020 1.95204 A2 2.00283 -0.00004 -0.00026 -0.00028 -0.00050 2.00233 A3 1.92805 0.00001 0.00028 0.00021 0.00049 1.92854 A4 1.78373 0.00002 0.00024 -0.00032 -0.00010 1.78363 A5 1.90923 -0.00002 -0.00003 -0.00009 -0.00012 1.90911 A6 1.88137 0.00001 -0.00037 0.00037 -0.00001 1.88136 A7 2.16000 -0.00001 -0.00020 0.00010 -0.00007 2.15993 A8 2.03668 0.00004 0.00024 -0.00009 0.00012 2.03680 A9 2.08610 -0.00002 -0.00002 0.00000 -0.00003 2.08607 A10 2.14306 0.00006 0.00103 0.00032 0.00137 2.14443 A11 2.08071 0.00001 -0.00021 0.00005 -0.00016 2.08056 A12 2.05919 -0.00007 -0.00082 -0.00035 -0.00118 2.05801 A13 1.91350 -0.00003 -0.00005 -0.00006 -0.00012 1.91338 A14 1.93841 0.00000 -0.00076 -0.00045 -0.00120 1.93721 A15 1.98093 0.00000 0.00181 0.00037 0.00217 1.98310 A16 1.85367 0.00000 0.00002 -0.00008 -0.00006 1.85361 A17 1.87496 0.00000 0.00003 0.00005 0.00008 1.87504 A18 1.89702 0.00003 -0.00113 0.00015 -0.00098 1.89604 A19 2.08934 -0.00003 0.00004 -0.00019 -0.00015 2.08919 A20 2.10883 -0.00002 0.00016 -0.00007 0.00009 2.10892 A21 2.08501 0.00005 -0.00020 0.00026 0.00006 2.08507 A22 2.10853 0.00000 0.00018 -0.00001 0.00017 2.10870 A23 2.08860 -0.00004 0.00007 -0.00029 -0.00022 2.08837 A24 2.08605 0.00005 -0.00025 0.00030 0.00005 2.08611 A25 2.09268 0.00002 -0.00003 0.00003 0.00000 2.09268 A26 2.09489 0.00003 -0.00013 0.00022 0.00009 2.09498 A27 2.09561 -0.00005 0.00016 -0.00025 -0.00009 2.09552 A28 2.08950 0.00001 -0.00007 0.00000 -0.00007 2.08944 A29 2.09646 0.00003 -0.00011 0.00025 0.00014 2.09660 A30 2.09722 -0.00005 0.00018 -0.00025 -0.00007 2.09714 A31 2.05525 0.00004 0.00102 0.00010 0.00114 2.05638 A32 1.69286 0.00002 0.00227 0.00033 0.00257 1.69543 A33 1.87906 0.00000 -0.00077 -0.00019 -0.00095 1.87811 A34 1.91721 -0.00004 -0.00054 0.00020 -0.00033 1.91688 D1 -2.24840 0.00001 -0.00433 0.00051 -0.00383 -2.25223 D2 0.92405 0.00001 -0.00514 0.00020 -0.00495 0.91911 D3 -0.22711 0.00002 -0.00412 -0.00002 -0.00415 -0.23125 D4 2.94535 0.00002 -0.00492 -0.00034 -0.00527 2.94008 D5 1.90384 0.00001 -0.00457 0.00042 -0.00415 1.89969 D6 -1.20689 0.00002 -0.00538 0.00011 -0.00527 -1.21216 D7 0.84071 -0.00003 0.00191 0.00090 0.00281 0.84351 D8 2.95680 -0.00001 0.00207 0.00065 0.00272 2.95952 D9 -1.31536 -0.00002 0.00200 0.00054 0.00253 -1.31283 D10 0.05578 -0.00002 -0.00119 -0.00223 -0.00343 0.05235 D11 -3.10861 -0.00001 -0.00130 -0.00092 -0.00222 -3.11082 D12 -3.11750 -0.00002 -0.00036 -0.00191 -0.00228 -3.11978 D13 0.00130 -0.00001 -0.00047 -0.00059 -0.00107 0.00023 D14 -0.02560 0.00001 0.00077 0.00105 0.00182 -0.02378 D15 3.11377 0.00000 0.00096 0.00057 0.00154 3.11530 D16 -3.13771 0.00001 0.00000 0.00074 0.00075 -3.13696 D17 0.00166 0.00000 0.00020 0.00027 0.00047 0.00213 D18 1.67186 0.00003 0.00933 0.00363 0.01296 1.68482 D19 -2.56819 0.00001 0.00887 0.00323 0.01210 -2.55610 D20 -0.42469 0.00004 0.00813 0.00337 0.01149 -0.41320 D21 -1.44721 0.00002 0.00943 0.00233 0.01175 -1.43546 D22 0.59592 0.00000 0.00896 0.00193 0.01089 0.60681 D23 2.73942 0.00003 0.00822 0.00207 0.01028 2.74971 D24 -0.00184 0.00000 0.00044 0.00033 0.00077 -0.00107 D25 3.13711 0.00000 0.00053 -0.00028 0.00025 3.13736 D26 3.11806 0.00002 0.00037 0.00159 0.00196 3.12002 D27 -0.02618 0.00001 0.00046 0.00098 0.00144 -0.02474 D28 0.81438 -0.00006 -0.00868 -0.00229 -0.01097 0.80340 D29 -1.16582 -0.00002 -0.00880 -0.00259 -0.01138 -1.17720 D30 -1.30389 -0.00003 -0.00978 -0.00248 -0.01226 -1.31615 D31 2.99910 0.00001 -0.00990 -0.00278 -0.01267 2.98643 D32 2.98052 -0.00005 -0.00925 -0.00249 -0.01174 2.96878 D33 1.00033 0.00000 -0.00937 -0.00279 -0.01215 0.98817 D34 -0.00409 0.00000 0.00012 0.00033 0.00045 -0.00365 D35 3.14031 0.00001 -0.00007 0.00057 0.00050 3.14081 D36 3.13528 0.00000 0.00031 -0.00014 0.00017 3.13545 D37 -0.00350 0.00000 0.00012 0.00010 0.00021 -0.00329 D38 -0.00058 0.00000 -0.00013 0.00027 0.00014 -0.00044 D39 3.13920 0.00000 0.00015 -0.00047 -0.00032 3.13888 D40 -3.13953 0.00001 -0.00022 0.00088 0.00066 -3.13888 D41 0.00025 0.00000 0.00006 0.00014 0.00020 0.00044 D42 0.00353 -0.00001 -0.00015 -0.00060 -0.00075 0.00278 D43 -3.14087 -0.00001 0.00004 -0.00084 -0.00080 3.14152 D44 -3.13625 0.00000 -0.00043 0.00014 -0.00029 -3.13654 D45 0.00254 -0.00001 -0.00024 -0.00010 -0.00034 0.00220 D46 -1.06959 0.00003 0.00405 0.00018 0.00422 -1.06536 D47 0.87943 0.00003 0.00404 0.00017 0.00421 0.88364 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.028091 0.001800 NO RMS Displacement 0.005956 0.001200 NO Predicted change in Energy=-1.555724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386744 1.645445 0.245251 2 6 0 -0.772611 0.687472 0.182726 3 6 0 -0.629128 -0.709257 0.123736 4 6 0 0.695640 -1.389408 0.182593 5 1 0 -2.173332 2.336903 0.188901 6 1 0 0.276963 2.373510 1.077201 7 6 0 -2.058885 1.253861 0.147711 8 6 0 -1.780379 -1.515012 0.030197 9 1 0 0.900923 -1.716260 1.222866 10 6 0 -3.051195 -0.943557 -0.002838 11 6 0 -3.192433 0.447464 0.057832 12 1 0 -1.677482 -2.597814 -0.019946 13 1 0 -3.932473 -1.578551 -0.077878 14 1 0 -4.182696 0.898080 0.032277 15 8 0 1.645875 1.040527 0.538176 16 1 0 0.489430 2.195694 -0.715579 17 1 0 0.697894 -2.308422 -0.436412 18 16 0 2.084200 -0.330819 -0.341292 19 8 0 1.928372 -0.072788 -1.773989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505233 0.000000 3 C 2.567369 1.405317 0.000000 4 C 3.051177 2.543460 1.490329 0.000000 5 H 2.652410 2.163950 3.415831 4.702811 0.000000 6 H 1.110978 2.178169 3.351649 3.890395 2.606600 7 C 2.478699 1.405888 2.428705 3.817786 1.089851 8 C 3.838119 2.426890 1.408321 2.483881 3.875157 9 H 3.538527 3.108140 2.136165 1.109567 5.191171 10 C 4.310905 2.808315 2.436663 3.777822 3.401297 11 C 3.778994 2.434901 2.812984 4.301950 2.150750 12 H 4.726163 3.413645 2.164796 2.670763 4.963962 13 H 5.399463 3.897114 3.421754 4.639293 4.300759 14 H 4.635051 3.419893 3.901249 5.390117 2.476345 15 O 1.427285 2.469831 2.899852 2.633244 4.048324 16 H 1.111985 2.162044 3.224029 3.701648 2.815729 17 H 4.024244 3.394273 2.152227 1.108043 5.496726 18 S 2.670396 3.077805 2.778780 1.822955 5.052170 19 O 3.066965 3.420824 3.247655 2.661078 5.146215 6 7 8 9 10 6 H 0.000000 7 C 2.752045 0.000000 8 C 4.522110 2.785324 0.000000 9 H 4.139657 4.328745 2.941486 0.000000 10 C 4.821417 2.415779 1.393781 4.209354 0.000000 11 C 4.097009 1.394018 2.417845 4.774366 1.399489 12 H 5.453225 3.874142 1.088836 2.994979 2.150336 13 H 5.888323 3.403495 2.155743 5.007256 1.088806 14 H 4.812206 2.156497 3.405018 5.839132 2.161748 15 O 1.985274 3.731383 4.304420 2.936601 5.127548 16 H 1.814062 2.850654 4.413338 4.385234 4.785282 17 H 4.938491 4.542123 2.643682 1.773438 4.013292 18 S 3.548468 4.462677 4.058976 2.401287 5.182883 19 O 4.103756 4.620730 4.369203 3.569004 5.356427 11 12 13 14 15 11 C 0.000000 12 H 3.402182 0.000000 13 H 2.161207 2.475325 0.000000 14 H 1.088269 4.301175 2.491676 0.000000 15 O 4.898130 4.959207 6.193307 5.852219 0.000000 16 H 4.148565 5.306330 5.848489 4.906308 2.060018 17 H 4.793102 2.428910 4.701228 5.858454 3.614408 18 S 5.348634 4.403724 6.150331 6.397166 1.687064 19 O 5.463413 4.738630 6.284395 6.445955 2.581740 16 17 18 19 16 H 0.000000 17 H 4.517572 0.000000 18 S 3.011088 2.416982 0.000000 19 O 2.887351 2.881189 1.464064 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 -0.512851 1.679893 -0.171776 2 6 0 0.662318 0.741904 -0.101911 3 6 0 0.558473 -0.652065 -0.246778 4 6 0 -0.728177 -1.339998 -0.550688 5 1 0 2.000325 2.400084 0.276047 6 1 0 -0.332693 2.516152 -0.880638 7 6 0 1.917154 1.319749 0.158862 8 6 0 1.717118 -1.443630 -0.127062 9 1 0 -0.802878 -1.525619 -1.642066 10 6 0 2.956667 -0.860757 0.130625 11 6 0 3.058661 0.527749 0.272815 12 1 0 1.644389 -2.524753 -0.234049 13 1 0 3.843805 -1.485185 0.223226 14 1 0 4.024408 0.987238 0.474140 15 8 0 -1.710100 1.099440 -0.688315 16 1 0 -0.742153 2.092448 0.835066 17 1 0 -0.771104 -2.334616 -0.064221 18 16 0 -2.201017 -0.386001 -0.056930 19 8 0 -2.217901 -0.322790 1.405672 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1468500 0.7375582 0.6161869 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 343.1488236498 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000370 0.000446 0.000144 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780072254483E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 0.000090050 -0.000019275 -0.000037403 2 6 0.000112560 -0.000225001 0.000001253 3 6 0.000101431 0.000298838 0.000045333 4 6 0.000029802 -0.000035303 -0.000047564 5 1 0.000039485 -0.000002852 -0.000000416 6 1 -0.000009050 0.000010913 0.000027972 7 6 -0.000275173 -0.000023194 -0.000041078 8 6 -0.000305067 -0.000047494 -0.000016171 9 1 0.000005093 -0.000017765 0.000011402 10 6 0.000160671 -0.000229502 -0.000018394 11 6 0.000129991 0.000261244 0.000022632 12 1 0.000029944 0.000000161 0.000014325 13 1 -0.000018351 0.000030968 0.000015075 14 1 -0.000009672 -0.000033284 -0.000004909 15 8 -0.000076107 0.000095415 0.000044857 16 1 -0.000040572 0.000016342 0.000013193 17 1 -0.000004362 -0.000006335 -0.000003791 18 16 0.000028301 -0.000056672 -0.000129445 19 8 0.000011027 -0.000017202 0.000103128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305067 RMS 0.000100437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175090 RMS 0.000042269 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -2.32D-06 DEPred=-1.56D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 1.0273D+00 1.3086D-01 Trust test= 1.49D+00 RLast= 4.36D-02 DXMaxT set to 6.11D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00036 0.00346 0.01433 0.01650 0.01686 Eigenvalues --- 0.02061 0.02077 0.02112 0.02116 0.02125 Eigenvalues --- 0.02224 0.04352 0.05541 0.06024 0.06739 Eigenvalues --- 0.07180 0.10250 0.11203 0.11922 0.12254 Eigenvalues --- 0.13475 0.15684 0.16001 0.16006 0.16017 Eigenvalues --- 0.19257 0.21488 0.22000 0.22564 0.23358 Eigenvalues --- 0.24637 0.25180 0.29702 0.32386 0.32643 Eigenvalues --- 0.33030 0.33427 0.33707 0.34888 0.34920 Eigenvalues --- 0.35015 0.35054 0.38463 0.39713 0.41249 Eigenvalues --- 0.43273 0.44748 0.45863 0.48776 0.59183 Eigenvalues --- 0.79576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.23352786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63996 -0.58500 -0.18636 0.10753 0.02387 Iteration 1 RMS(Cart)= 0.00434444 RMS(Int)= 0.00001840 Iteration 2 RMS(Cart)= 0.00001328 RMS(Int)= 0.00001486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84448 0.00001 -0.00001 -0.00004 -0.00004 2.84444 R2 2.09944 0.00003 0.00003 0.00005 0.00008 2.09952 R3 2.69718 -0.00004 -0.00013 -0.00002 -0.00015 2.69703 R4 2.10135 -0.00001 0.00001 -0.00003 -0.00003 2.10132 R5 2.65567 -0.00015 -0.00021 -0.00032 -0.00052 2.65515 R6 2.65674 0.00012 0.00023 0.00017 0.00041 2.65715 R7 2.81631 0.00005 0.00002 0.00016 0.00017 2.81649 R8 2.66134 0.00018 0.00021 0.00044 0.00065 2.66199 R9 2.09678 0.00002 0.00001 0.00003 0.00005 2.09683 R10 2.09390 0.00001 0.00017 0.00003 0.00020 2.09410 R11 3.44489 0.00001 0.00013 -0.00017 -0.00005 3.44484 R12 2.05952 -0.00001 0.00001 -0.00003 -0.00001 2.05950 R13 2.63431 -0.00016 -0.00021 -0.00029 -0.00050 2.63382 R14 2.63387 -0.00014 -0.00023 -0.00023 -0.00047 2.63339 R15 2.05760 0.00000 0.00000 0.00002 0.00002 2.05762 R16 2.64465 0.00015 0.00020 0.00027 0.00046 2.64511 R17 2.05755 0.00000 -0.00002 0.00001 -0.00001 2.05753 R18 2.05653 0.00000 -0.00001 -0.00001 -0.00002 2.05651 R19 3.18809 0.00010 -0.00079 0.00068 -0.00011 3.18798 R20 2.76668 -0.00011 -0.00027 0.00005 -0.00022 2.76646 A1 1.95204 -0.00001 0.00019 -0.00024 -0.00007 1.95197 A2 2.00233 -0.00001 -0.00056 -0.00009 -0.00059 2.00174 A3 1.92854 -0.00002 0.00023 -0.00011 0.00011 1.92865 A4 1.78363 0.00000 -0.00007 0.00007 -0.00002 1.78361 A5 1.90911 0.00000 -0.00012 -0.00001 -0.00013 1.90898 A6 1.88136 0.00004 0.00032 0.00042 0.00072 1.88208 A7 2.15993 0.00003 -0.00011 0.00006 0.00000 2.15994 A8 2.03680 -0.00004 0.00007 -0.00015 -0.00011 2.03669 A9 2.08607 0.00002 0.00005 0.00008 0.00013 2.08620 A10 2.14443 0.00003 0.00064 0.00025 0.00093 2.14536 A11 2.08056 -0.00001 -0.00009 -0.00005 -0.00015 2.08040 A12 2.05801 -0.00002 -0.00054 -0.00020 -0.00077 2.05724 A13 1.91338 0.00000 -0.00007 0.00004 -0.00004 1.91334 A14 1.93721 0.00001 -0.00059 -0.00010 -0.00070 1.93650 A15 1.98310 -0.00002 0.00111 0.00024 0.00138 1.98449 A16 1.85361 -0.00001 -0.00010 -0.00003 -0.00012 1.85349 A17 1.87504 0.00000 0.00001 -0.00007 -0.00006 1.87498 A18 1.89604 0.00001 -0.00043 -0.00010 -0.00054 1.89550 A19 2.08919 -0.00004 -0.00013 -0.00024 -0.00037 2.08883 A20 2.10892 0.00000 0.00000 -0.00001 0.00000 2.10892 A21 2.08507 0.00004 0.00012 0.00025 0.00037 2.08544 A22 2.10870 -0.00001 0.00007 -0.00004 0.00004 2.10875 A23 2.08837 -0.00003 -0.00018 -0.00012 -0.00031 2.08806 A24 2.08611 0.00004 0.00011 0.00016 0.00027 2.08637 A25 2.09268 0.00000 0.00000 -0.00001 0.00000 2.09267 A26 2.09498 0.00004 0.00012 0.00021 0.00033 2.09532 A27 2.09552 -0.00004 -0.00013 -0.00021 -0.00033 2.09519 A28 2.08944 0.00001 -0.00004 0.00002 -0.00001 2.08942 A29 2.09660 0.00003 0.00015 0.00019 0.00033 2.09694 A30 2.09714 -0.00004 -0.00011 -0.00021 -0.00032 2.09682 A31 2.05638 -0.00001 0.00036 -0.00028 0.00014 2.05652 A32 1.69543 -0.00001 0.00099 0.00033 0.00137 1.69680 A33 1.87811 0.00000 -0.00048 0.00003 -0.00044 1.87767 A34 1.91688 -0.00001 -0.00010 -0.00037 -0.00048 1.91641 D1 -2.25223 0.00000 -0.00218 -0.00131 -0.00350 -2.25572 D2 0.91911 0.00000 -0.00304 -0.00106 -0.00411 0.91500 D3 -0.23125 -0.00001 -0.00251 -0.00145 -0.00397 -0.23522 D4 2.94008 -0.00001 -0.00337 -0.00120 -0.00458 2.93550 D5 1.89969 0.00003 -0.00232 -0.00105 -0.00336 1.89633 D6 -1.21216 0.00003 -0.00318 -0.00080 -0.00397 -1.21613 D7 0.84351 0.00000 0.00250 0.00100 0.00351 0.84703 D8 2.95952 -0.00001 0.00239 0.00070 0.00310 2.96262 D9 -1.31283 0.00000 0.00235 0.00088 0.00323 -1.30960 D10 0.05235 -0.00001 -0.00224 -0.00003 -0.00227 0.05007 D11 -3.11082 -0.00001 -0.00152 -0.00033 -0.00186 -3.11268 D12 -3.11978 -0.00001 -0.00136 -0.00030 -0.00165 -3.12144 D13 0.00023 -0.00001 -0.00064 -0.00060 -0.00124 -0.00100 D14 -0.02378 0.00000 0.00122 -0.00023 0.00100 -0.02278 D15 3.11530 0.00001 0.00109 0.00029 0.00138 3.11669 D16 -3.13696 0.00000 0.00040 0.00001 0.00042 -3.13654 D17 0.00213 0.00001 0.00027 0.00053 0.00080 0.00293 D18 1.68482 0.00000 0.00729 0.00158 0.00888 1.69369 D19 -2.55610 0.00000 0.00678 0.00151 0.00829 -2.54781 D20 -0.41320 0.00001 0.00658 0.00148 0.00805 -0.40515 D21 -1.43546 0.00000 0.00658 0.00188 0.00846 -1.42700 D22 0.60681 0.00000 0.00607 0.00180 0.00787 0.61468 D23 2.74971 0.00001 0.00587 0.00178 0.00764 2.75734 D24 -0.00107 0.00001 0.00048 0.00028 0.00076 -0.00031 D25 3.13736 0.00001 0.00019 0.00077 0.00097 3.13833 D26 3.12002 0.00001 0.00118 0.00000 0.00117 3.12119 D27 -0.02474 0.00001 0.00089 0.00049 0.00139 -0.02335 D28 0.80340 -0.00002 -0.00580 -0.00150 -0.00729 0.79611 D29 -1.17720 -0.00001 -0.00596 -0.00124 -0.00720 -1.18440 D30 -1.31615 -0.00002 -0.00643 -0.00165 -0.00808 -1.32423 D31 2.98643 0.00000 -0.00659 -0.00139 -0.00799 2.97844 D32 2.96878 -0.00002 -0.00611 -0.00153 -0.00764 2.96114 D33 0.98817 0.00000 -0.00627 -0.00127 -0.00755 0.98062 D34 -0.00365 0.00000 0.00027 -0.00013 0.00014 -0.00350 D35 3.14081 0.00000 0.00027 -0.00041 -0.00014 3.14067 D36 3.13545 0.00000 0.00014 0.00038 0.00052 3.13597 D37 -0.00329 0.00000 0.00014 0.00011 0.00025 -0.00304 D38 -0.00044 0.00000 0.00006 0.00012 0.00018 -0.00026 D39 3.13888 0.00001 -0.00010 0.00048 0.00039 3.13927 D40 -3.13888 0.00000 0.00035 -0.00037 -0.00003 -3.13890 D41 0.00044 0.00000 0.00019 -0.00001 0.00017 0.00062 D42 0.00278 -0.00001 -0.00044 -0.00020 -0.00063 0.00215 D43 3.14152 0.00000 -0.00043 0.00008 -0.00035 3.14116 D44 -3.13654 -0.00001 -0.00028 -0.00056 -0.00084 -3.13737 D45 0.00220 -0.00001 -0.00028 -0.00028 -0.00056 0.00164 D46 -1.06536 0.00000 0.00144 0.00033 0.00174 -1.06363 D47 0.88364 0.00000 0.00132 0.00041 0.00172 0.88536 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.019435 0.001800 NO RMS Displacement 0.004344 0.001200 NO Predicted change in Energy=-5.295590D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386090 1.645855 0.243603 2 6 0 -0.773079 0.687668 0.181415 3 6 0 -0.629384 -0.708790 0.123081 4 6 0 0.695142 -1.389825 0.179424 5 1 0 -2.173690 2.337143 0.187121 6 1 0 0.274298 2.376526 1.073054 7 6 0 -2.059606 1.254038 0.146798 8 6 0 -1.781001 -1.514909 0.032071 9 1 0 0.898382 -1.724287 1.217704 10 6 0 -3.051685 -0.943711 0.000020 11 6 0 -3.192978 0.447627 0.058917 12 1 0 -1.677795 -2.597757 -0.016634 13 1 0 -3.933229 -1.578597 -0.072679 14 1 0 -4.183431 0.897824 0.033762 15 8 0 1.644014 1.041267 0.541962 16 1 0 0.490992 2.193234 -0.718609 17 1 0 0.697314 -2.304600 -0.446020 18 16 0 2.086416 -0.330249 -0.335087 19 8 0 1.938657 -0.071387 -1.768371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505211 0.000000 3 C 2.567112 1.405043 0.000000 4 C 3.052046 2.543945 1.490420 0.000000 5 H 2.652083 2.163911 3.415654 4.703249 0.000000 6 H 1.111020 2.178131 3.352351 3.893724 2.603665 7 C 2.478774 1.406103 2.428743 3.818339 1.089843 8 C 3.838158 2.426841 1.408664 2.483675 3.875119 9 H 3.545303 3.112106 2.136236 1.109594 5.195666 10 C 4.310856 2.808265 2.436775 3.777554 3.401454 11 C 3.778834 2.434859 2.813082 4.302119 2.150734 12 H 4.726054 3.413467 2.164921 2.669900 4.963937 13 H 5.399411 3.897060 3.422029 4.639074 4.300756 14 H 4.635095 3.420010 3.901337 5.390271 2.476735 15 O 1.427206 2.469284 2.899396 2.634768 4.047230 16 H 1.111972 2.162093 3.222643 3.699521 2.818082 17 H 4.022254 3.392550 2.151886 1.108150 5.494480 18 S 2.670389 3.078902 2.780069 1.822928 5.053334 19 O 3.067152 3.425104 3.252493 2.660548 5.151346 6 7 8 9 10 6 H 0.000000 7 C 2.750461 0.000000 8 C 4.522296 2.785292 0.000000 9 H 4.150550 4.332084 2.937458 0.000000 10 C 4.820533 2.415754 1.393532 4.206553 0.000000 11 C 4.095256 1.393755 2.417839 4.774853 1.399734 12 H 5.453583 3.874121 1.088845 2.987178 2.150283 13 H 5.887188 3.403301 2.155717 5.003077 1.088800 14 H 4.810200 2.156454 3.404842 5.839692 2.161768 15 O 1.985219 3.730714 4.304039 2.942938 5.126737 16 H 1.814003 2.852468 4.413140 4.388878 4.786169 17 H 4.939581 4.540479 2.644661 1.773463 4.013224 18 S 3.548699 4.464491 4.061421 2.401235 5.185433 19 O 4.103177 4.627173 4.377352 3.568038 5.365787 11 12 13 14 15 11 C 0.000000 12 H 3.402330 0.000000 13 H 2.161221 2.475643 0.000000 14 H 1.088259 4.301144 2.491304 0.000000 15 O 4.897166 4.958724 6.192505 5.851321 0.000000 16 H 4.150100 5.305658 5.849588 4.908603 2.060467 17 H 4.792086 2.431350 4.701957 5.857251 3.614854 18 S 5.350919 4.405938 6.153321 6.399624 1.687007 19 O 5.471932 4.746562 6.294927 6.454999 2.581173 16 17 18 19 16 H 0.000000 17 H 4.510807 0.000000 18 S 3.010055 2.416603 0.000000 19 O 2.885523 2.876939 1.463948 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 -0.512017 1.679320 -0.169870 2 6 0 0.663131 0.741349 -0.099892 3 6 0 0.559211 -0.652430 -0.243863 4 6 0 -0.727520 -1.342020 -0.544099 5 1 0 2.000979 2.400036 0.276178 6 1 0 -0.330614 2.517119 -0.876660 7 6 0 1.918322 1.319629 0.159362 8 6 0 1.718646 -1.443771 -0.126296 9 1 0 -0.800622 -1.536585 -1.634053 10 6 0 2.958239 -0.860630 0.129221 11 6 0 3.060004 0.528112 0.271680 12 1 0 1.645831 -2.524870 -0.233557 13 1 0 3.846003 -1.484447 0.219846 14 1 0 4.026042 0.987549 0.471671 15 8 0 -1.707628 1.099286 -0.690440 16 1 0 -0.743190 2.089860 0.837352 17 1 0 -0.770932 -2.332791 -0.049646 18 16 0 -2.201902 -0.385438 -0.060139 19 8 0 -2.226269 -0.320063 1.402145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491411 0.7368237 0.6154700 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 343.1161961999 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000402 0.000310 0.000090 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780080280645E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 0.000054718 -0.000012026 -0.000051217 2 6 0.000090444 -0.000163156 0.000007246 3 6 0.000042314 0.000148001 0.000008059 4 6 -0.000003807 -0.000017125 0.000002765 5 1 0.000017347 0.000002509 -0.000006010 6 1 0.000001740 0.000006082 0.000017091 7 6 -0.000161395 0.000001627 -0.000006556 8 6 -0.000143162 -0.000015986 0.000000275 9 1 0.000001627 -0.000001607 -0.000003189 10 6 0.000094194 -0.000128089 -0.000005974 11 6 0.000063550 0.000141063 0.000014344 12 1 0.000018529 0.000005621 0.000001768 13 1 -0.000011207 0.000016159 0.000001464 14 1 -0.000009395 -0.000017341 -0.000007305 15 8 -0.000051558 0.000067120 0.000069535 16 1 -0.000008718 0.000000563 0.000013598 17 1 -0.000005735 -0.000001581 -0.000000221 18 16 0.000017311 -0.000029770 -0.000016495 19 8 -0.000006797 -0.000002063 -0.000039178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163156 RMS 0.000055918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099512 RMS 0.000023823 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 DE= -8.03D-07 DEPred=-5.30D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.03D-02 DXMaxT set to 6.11D-01 ITU= 0 1 1 1 1 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00037 0.00341 0.01345 0.01643 0.01676 Eigenvalues --- 0.02060 0.02077 0.02112 0.02115 0.02124 Eigenvalues --- 0.02243 0.04362 0.05457 0.05930 0.06703 Eigenvalues --- 0.07164 0.10250 0.11077 0.11766 0.12103 Eigenvalues --- 0.13373 0.14341 0.16001 0.16004 0.16017 Eigenvalues --- 0.19427 0.21200 0.21999 0.22387 0.23241 Eigenvalues --- 0.24597 0.25103 0.28010 0.32301 0.32498 Eigenvalues --- 0.32754 0.33036 0.33478 0.34740 0.34893 Eigenvalues --- 0.34973 0.35026 0.35089 0.38152 0.39772 Eigenvalues --- 0.42283 0.44637 0.45867 0.48585 0.59143 Eigenvalues --- 0.81043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.11232427D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53951 -0.74282 0.17773 0.03372 -0.00815 Iteration 1 RMS(Cart)= 0.00092421 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84444 0.00002 -0.00003 0.00014 0.00012 2.84455 R2 2.09952 0.00002 0.00006 0.00004 0.00011 2.09963 R3 2.69703 -0.00004 -0.00009 -0.00011 -0.00020 2.69683 R4 2.10132 -0.00001 -0.00002 -0.00004 -0.00006 2.10126 R5 2.65515 -0.00010 -0.00027 -0.00017 -0.00045 2.65470 R6 2.65715 0.00009 0.00018 0.00025 0.00044 2.65759 R7 2.81649 0.00000 0.00011 -0.00010 0.00001 2.81650 R8 2.66199 0.00007 0.00031 0.00005 0.00036 2.66234 R9 2.09683 0.00000 0.00004 -0.00003 0.00001 2.09683 R10 2.09410 0.00000 0.00003 -0.00001 0.00003 2.09413 R11 3.44484 0.00001 -0.00004 0.00007 0.00004 3.44487 R12 2.05950 0.00000 -0.00001 0.00001 0.00000 2.05950 R13 2.63382 -0.00008 -0.00024 -0.00013 -0.00037 2.63344 R14 2.63339 -0.00008 -0.00021 -0.00018 -0.00039 2.63300 R15 2.05762 0.00000 0.00001 -0.00003 -0.00002 2.05760 R16 2.64511 0.00008 0.00024 0.00018 0.00041 2.64552 R17 2.05753 0.00000 0.00000 0.00000 -0.00001 2.05753 R18 2.05651 0.00000 -0.00001 0.00001 0.00000 2.05651 R19 3.18798 0.00006 0.00025 0.00009 0.00034 3.18832 R20 2.76646 0.00004 -0.00006 0.00005 -0.00001 2.76645 A1 1.95197 0.00000 -0.00013 0.00009 -0.00004 1.95193 A2 2.00174 0.00000 -0.00008 -0.00021 -0.00028 2.00146 A3 1.92865 0.00000 -0.00005 0.00012 0.00007 1.92872 A4 1.78361 -0.00001 0.00000 -0.00005 -0.00005 1.78356 A5 1.90898 0.00000 -0.00004 -0.00001 -0.00005 1.90893 A6 1.88208 0.00001 0.00030 0.00005 0.00035 1.88243 A7 2.15994 0.00002 0.00006 -0.00002 0.00005 2.15998 A8 2.03669 -0.00002 -0.00011 0.00002 -0.00010 2.03659 A9 2.08620 0.00000 0.00006 -0.00001 0.00005 2.08625 A10 2.14536 0.00001 0.00015 0.00006 0.00022 2.14558 A11 2.08040 0.00001 -0.00003 0.00005 0.00002 2.08043 A12 2.05724 -0.00002 -0.00012 -0.00011 -0.00023 2.05700 A13 1.91334 0.00001 0.00003 0.00000 0.00003 1.91337 A14 1.93650 0.00000 -0.00008 -0.00012 -0.00020 1.93630 A15 1.98449 -0.00001 0.00014 -0.00001 0.00015 1.98463 A16 1.85349 0.00000 -0.00005 0.00003 -0.00002 1.85347 A17 1.87498 0.00000 -0.00003 0.00004 0.00001 1.87499 A18 1.89550 0.00001 -0.00003 0.00007 0.00004 1.89553 A19 2.08883 -0.00001 -0.00017 -0.00005 -0.00022 2.08860 A20 2.10892 -0.00001 -0.00002 -0.00006 -0.00008 2.10884 A21 2.08544 0.00002 0.00019 0.00011 0.00030 2.08574 A22 2.10875 0.00000 -0.00002 -0.00002 -0.00004 2.10871 A23 2.08806 -0.00002 -0.00013 -0.00013 -0.00025 2.08781 A24 2.08637 0.00002 0.00015 0.00014 0.00029 2.08666 A25 2.09267 0.00000 0.00000 0.00003 0.00003 2.09270 A26 2.09532 0.00002 0.00017 0.00010 0.00027 2.09558 A27 2.09519 -0.00002 -0.00017 -0.00013 -0.00030 2.09490 A28 2.08942 0.00000 0.00001 0.00000 0.00001 2.08943 A29 2.09694 0.00002 0.00016 0.00013 0.00028 2.09722 A30 2.09682 -0.00002 -0.00017 -0.00013 -0.00029 2.09653 A31 2.05652 -0.00003 -0.00002 -0.00041 -0.00042 2.05610 A32 1.69680 0.00000 0.00015 -0.00011 0.00005 1.69685 A33 1.87767 0.00000 -0.00001 -0.00005 -0.00006 1.87761 A34 1.91641 0.00001 -0.00012 0.00005 -0.00007 1.91634 D1 -2.25572 0.00000 -0.00020 -0.00044 -0.00064 -2.25636 D2 0.91500 0.00000 -0.00030 -0.00038 -0.00068 0.91432 D3 -0.23522 -0.00001 -0.00034 -0.00058 -0.00092 -0.23614 D4 2.93550 -0.00001 -0.00044 -0.00052 -0.00096 2.93454 D5 1.89633 0.00001 -0.00003 -0.00057 -0.00060 1.89573 D6 -1.21613 0.00001 -0.00013 -0.00051 -0.00064 -1.21677 D7 0.84703 0.00001 0.00037 0.00111 0.00148 0.84851 D8 2.96262 0.00000 0.00018 0.00108 0.00126 2.96388 D9 -1.30960 0.00000 0.00025 0.00106 0.00132 -1.30829 D10 0.05007 -0.00001 -0.00056 -0.00040 -0.00096 0.04911 D11 -3.11268 -0.00001 -0.00053 -0.00006 -0.00059 -3.11327 D12 -3.12144 -0.00001 -0.00046 -0.00046 -0.00091 -3.12235 D13 -0.00100 -0.00001 -0.00043 -0.00012 -0.00055 -0.00155 D14 -0.02278 0.00001 0.00019 0.00033 0.00051 -0.02227 D15 3.11669 0.00000 0.00044 -0.00013 0.00030 3.11699 D16 -3.13654 0.00001 0.00009 0.00038 0.00047 -3.13607 D17 0.00293 0.00000 0.00034 -0.00008 0.00026 0.00319 D18 1.69369 0.00000 0.00128 0.00073 0.00201 1.69570 D19 -2.54781 0.00000 0.00119 0.00069 0.00188 -2.54593 D20 -0.40515 0.00000 0.00120 0.00068 0.00188 -0.40326 D21 -1.42700 0.00000 0.00125 0.00039 0.00164 -1.42536 D22 0.61468 0.00000 0.00117 0.00035 0.00151 0.61619 D23 2.75734 0.00000 0.00118 0.00034 0.00152 2.75886 D24 -0.00031 0.00001 0.00022 0.00021 0.00044 0.00012 D25 3.13833 0.00000 0.00043 -0.00024 0.00019 3.13853 D26 3.12119 0.00001 0.00025 0.00054 0.00079 3.12198 D27 -0.02335 0.00001 0.00046 0.00009 0.00055 -0.02281 D28 0.79611 0.00001 -0.00101 -0.00011 -0.00112 0.79500 D29 -1.18440 0.00000 -0.00094 -0.00010 -0.00104 -1.18545 D30 -1.32423 0.00000 -0.00112 -0.00013 -0.00125 -1.32548 D31 2.97844 0.00000 -0.00105 -0.00013 -0.00118 2.97726 D32 2.96114 0.00000 -0.00103 -0.00021 -0.00125 2.95989 D33 0.98062 -0.00001 -0.00096 -0.00021 -0.00117 0.97945 D34 -0.00350 0.00000 -0.00003 0.00017 0.00015 -0.00336 D35 3.14067 0.00000 -0.00017 0.00045 0.00028 3.14095 D36 3.13597 0.00000 0.00022 -0.00029 -0.00006 3.13591 D37 -0.00304 0.00000 0.00008 -0.00001 0.00007 -0.00298 D38 -0.00026 0.00000 0.00009 -0.00012 -0.00003 -0.00028 D39 3.13927 0.00000 0.00026 -0.00038 -0.00012 3.13914 D40 -3.13890 0.00000 -0.00012 0.00033 0.00021 -3.13869 D41 0.00062 0.00000 0.00005 0.00007 0.00012 0.00074 D42 0.00215 0.00000 -0.00019 -0.00008 -0.00026 0.00188 D43 3.14116 0.00000 -0.00004 -0.00035 -0.00039 3.14077 D44 -3.13737 0.00000 -0.00036 0.00019 -0.00017 -3.13754 D45 0.00164 0.00000 -0.00022 -0.00008 -0.00030 0.00134 D46 -1.06363 -0.00001 0.00024 -0.00076 -0.00053 -1.06416 D47 0.88536 -0.00001 0.00026 -0.00085 -0.00059 0.88477 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004025 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-1.496426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386109 1.645829 0.243490 2 6 0 -0.773064 0.687553 0.181292 3 6 0 -0.629401 -0.708682 0.123225 4 6 0 0.695046 -1.389958 0.178656 5 1 0 -2.173523 2.337251 0.186139 6 1 0 0.273813 2.377067 1.072449 7 6 0 -2.059765 1.254090 0.146446 8 6 0 -1.781184 -1.514969 0.032894 9 1 0 0.898173 -1.726047 1.216437 10 6 0 -3.051668 -0.943837 0.000758 11 6 0 -3.192970 0.447749 0.058912 12 1 0 -1.677695 -2.597798 -0.015411 13 1 0 -3.933406 -1.578495 -0.071510 14 1 0 -4.183542 0.897660 0.033295 15 8 0 1.643542 1.041185 0.543294 16 1 0 0.491571 2.192624 -0.718958 17 1 0 0.696926 -2.303817 -0.448150 18 16 0 2.086652 -0.330007 -0.334251 19 8 0 1.939811 -0.070327 -1.767475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505272 0.000000 3 C 2.566991 1.404807 0.000000 4 C 3.052154 2.543896 1.490426 0.000000 5 H 2.651993 2.163981 3.415549 4.703278 0.000000 6 H 1.111077 2.178204 3.352412 3.894455 2.603187 7 C 2.478946 1.406334 2.428776 3.818508 1.089842 8 C 3.838249 2.426815 1.408851 2.483665 3.875179 9 H 3.546601 3.112880 2.136265 1.109597 5.196847 10 C 4.310870 2.808213 2.436734 3.777372 3.401624 11 C 3.778792 2.434836 2.813068 4.302113 2.150739 12 H 4.725959 3.413295 2.164925 2.669539 4.963988 13 H 5.399417 3.897004 3.422126 4.639041 4.300772 14 H 4.635262 3.420147 3.901325 5.390264 2.477087 15 O 1.427100 2.469026 2.899097 2.634969 4.046892 16 H 1.111941 2.162173 3.222332 3.698919 2.818305 17 H 4.021774 3.391955 2.151760 1.108164 5.493752 18 S 2.670124 3.078830 2.780221 1.822947 5.053134 19 O 3.066457 3.425167 3.253167 2.660506 5.150976 6 7 8 9 10 6 H 0.000000 7 C 2.750299 0.000000 8 C 4.522348 2.785352 0.000000 9 H 4.152843 4.333070 2.936713 0.000000 10 C 4.820347 2.415777 1.393324 4.206063 0.000000 11 C 4.094888 1.393557 2.417867 4.775218 1.399950 12 H 5.453541 3.874173 1.088835 2.985380 2.150267 13 H 5.886918 3.403171 2.155689 5.002473 1.088796 14 H 4.810041 2.156450 3.404718 5.840162 2.161784 15 O 1.985131 3.730590 4.303857 2.943853 5.126369 16 H 1.813994 2.852908 4.413269 4.389426 4.786431 17 H 4.939830 4.539999 2.644753 1.773462 4.012857 18 S 3.548724 4.464662 4.061907 2.401259 5.185687 19 O 4.102494 4.627503 4.378827 3.567933 5.366986 11 12 13 14 15 11 C 0.000000 12 H 3.402490 0.000000 13 H 2.161231 2.475957 0.000000 14 H 1.088260 4.301148 2.490963 0.000000 15 O 4.896800 4.958323 6.192178 5.851121 0.000000 16 H 4.150363 5.305548 5.849868 4.909124 2.060614 17 H 4.791609 2.431566 4.701907 5.856639 3.614980 18 S 5.351065 4.406228 6.153768 6.399812 1.687187 19 O 5.472617 4.748072 6.296472 6.455636 2.581257 16 17 18 19 16 H 0.000000 17 H 4.509267 0.000000 18 S 3.009311 2.416658 0.000000 19 O 2.884049 2.876431 1.463942 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 -0.512201 1.679023 -0.169889 2 6 0 0.663058 0.741107 -0.099715 3 6 0 0.559332 -0.652466 -0.243506 4 6 0 -0.727362 -1.342639 -0.542590 5 1 0 2.000497 2.400148 0.276652 6 1 0 -0.330504 2.517142 -0.876313 7 6 0 1.918344 1.319733 0.159563 8 6 0 1.719106 -1.443722 -0.126455 9 1 0 -0.800402 -1.539205 -1.632192 10 6 0 2.958446 -0.860456 0.128867 11 6 0 3.059989 0.528483 0.271685 12 1 0 1.646162 -2.524793 -0.233823 13 1 0 3.846516 -1.483865 0.219247 14 1 0 4.026066 0.987737 0.471915 15 8 0 -1.707129 1.098859 -0.691589 16 1 0 -0.743918 2.089209 0.837319 17 1 0 -0.770532 -2.332545 -0.046352 18 16 0 -2.201975 -0.385494 -0.060382 19 8 0 -2.227190 -0.318896 1.401827 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1494331 0.7367494 0.6154176 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 343.1148130208 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 0.000041 -0.000015 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082402448E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 -0.000028733 0.000002831 -0.000014169 2 6 0.000021706 -0.000015326 0.000006519 3 6 0.000019950 0.000054287 -0.000005697 4 6 0.000004556 -0.000015779 0.000018710 5 1 0.000006311 -0.000002520 0.000002874 6 1 -0.000004574 -0.000004873 -0.000001678 7 6 -0.000026794 -0.000004325 -0.000008918 8 6 -0.000045376 -0.000013044 -0.000009941 9 1 0.000003399 0.000002084 -0.000005977 10 6 0.000017828 -0.000028655 -0.000000956 11 6 0.000019871 0.000036173 0.000002019 12 1 0.000003133 -0.000001555 0.000005101 13 1 -0.000005946 0.000003776 0.000002126 14 1 -0.000003073 -0.000005148 0.000001444 15 8 0.000012329 0.000008629 0.000025902 16 1 -0.000000471 -0.000002299 0.000004780 17 1 0.000004732 0.000000126 -0.000002568 18 16 0.000009325 -0.000021615 0.000028324 19 8 -0.000008172 0.000007232 -0.000047895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054287 RMS 0.000017157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048993 RMS 0.000008845 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 DE= -2.12D-07 DEPred=-1.50D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 6.58D-03 DXMaxT set to 6.11D-01 ITU= 0 0 1 1 1 1 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00339 0.01220 0.01644 0.01676 Eigenvalues --- 0.02057 0.02077 0.02112 0.02121 0.02125 Eigenvalues --- 0.02284 0.04340 0.05445 0.05957 0.06695 Eigenvalues --- 0.07159 0.10315 0.10622 0.11400 0.12003 Eigenvalues --- 0.12714 0.13724 0.16001 0.16008 0.16023 Eigenvalues --- 0.19045 0.20991 0.21996 0.22152 0.23226 Eigenvalues --- 0.24593 0.25019 0.25828 0.31570 0.32473 Eigenvalues --- 0.32683 0.32990 0.33517 0.34395 0.34908 Eigenvalues --- 0.34927 0.35019 0.35057 0.38129 0.40219 Eigenvalues --- 0.42787 0.44686 0.45999 0.48566 0.59203 Eigenvalues --- 0.81603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.45360198D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08157 0.06684 -0.27847 0.11311 0.01695 Iteration 1 RMS(Cart)= 0.00058134 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84455 -0.00002 0.00000 -0.00003 -0.00003 2.84452 R2 2.09963 0.00000 0.00004 -0.00003 0.00001 2.09964 R3 2.69683 0.00002 -0.00005 0.00006 0.00001 2.69684 R4 2.10126 -0.00001 -0.00001 -0.00001 -0.00002 2.10124 R5 2.65470 -0.00002 -0.00012 0.00000 -0.00011 2.65459 R6 2.65759 0.00001 0.00008 0.00001 0.00009 2.65768 R7 2.81650 0.00002 0.00004 -0.00001 0.00003 2.81653 R8 2.66234 0.00004 0.00010 0.00003 0.00013 2.66248 R9 2.09683 -0.00001 0.00001 -0.00003 -0.00002 2.09682 R10 2.09413 0.00000 -0.00002 0.00000 -0.00002 2.09411 R11 3.44487 0.00000 0.00000 0.00002 0.00002 3.44489 R12 2.05950 0.00000 -0.00001 -0.00001 -0.00001 2.05949 R13 2.63344 -0.00002 -0.00009 -0.00002 -0.00011 2.63333 R14 2.63300 -0.00001 -0.00008 -0.00002 -0.00010 2.63290 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.64552 0.00002 0.00010 0.00002 0.00012 2.64564 R17 2.05753 0.00000 0.00000 0.00001 0.00000 2.05753 R18 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R19 3.18832 0.00002 0.00021 -0.00005 0.00016 3.18848 R20 2.76645 0.00005 0.00000 0.00005 0.00004 2.76649 A1 1.95193 -0.00001 -0.00008 -0.00001 -0.00010 1.95184 A2 2.00146 0.00000 0.00006 0.00000 0.00007 2.00154 A3 1.92872 0.00000 -0.00005 0.00006 0.00001 1.92872 A4 1.78356 0.00000 0.00000 0.00002 0.00002 1.78358 A5 1.90893 0.00000 0.00000 0.00001 0.00001 1.90894 A6 1.88243 0.00000 0.00007 -0.00008 -0.00001 1.88242 A7 2.15998 0.00001 0.00004 0.00001 0.00006 2.16005 A8 2.03659 -0.00001 -0.00006 0.00000 -0.00008 2.03652 A9 2.08625 0.00001 0.00002 0.00000 0.00001 2.08626 A10 2.14558 0.00001 -0.00009 0.00002 -0.00006 2.14552 A11 2.08043 0.00000 0.00002 0.00000 0.00001 2.08044 A12 2.05700 0.00000 0.00008 -0.00002 0.00005 2.05705 A13 1.91337 0.00001 0.00004 0.00004 0.00008 1.91345 A14 1.93630 0.00000 0.00009 0.00000 0.00009 1.93639 A15 1.98463 -0.00001 -0.00021 -0.00005 -0.00024 1.98439 A16 1.85347 0.00000 -0.00001 0.00003 0.00002 1.85349 A17 1.87499 0.00000 -0.00001 0.00002 0.00001 1.87500 A18 1.89553 0.00000 0.00011 -0.00005 0.00006 1.89559 A19 2.08860 -0.00001 -0.00006 -0.00002 -0.00008 2.08853 A20 2.10884 0.00000 -0.00002 0.00000 -0.00002 2.10883 A21 2.08574 0.00001 0.00008 0.00002 0.00009 2.08583 A22 2.10871 0.00000 -0.00003 -0.00001 -0.00003 2.10868 A23 2.08781 0.00000 -0.00004 -0.00001 -0.00006 2.08775 A24 2.08666 0.00001 0.00007 0.00002 0.00009 2.08675 A25 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A26 2.09558 0.00001 0.00007 0.00002 0.00009 2.09568 A27 2.09490 -0.00001 -0.00007 -0.00002 -0.00010 2.09480 A28 2.08943 0.00000 0.00001 0.00001 0.00002 2.08945 A29 2.09722 0.00000 0.00006 0.00002 0.00008 2.09730 A30 2.09653 -0.00001 -0.00007 -0.00003 -0.00010 2.09643 A31 2.05610 -0.00001 -0.00004 -0.00002 -0.00005 2.05605 A32 1.69685 0.00000 -0.00020 0.00001 -0.00018 1.69667 A33 1.87761 0.00000 0.00009 -0.00004 0.00004 1.87766 A34 1.91634 0.00000 0.00003 0.00001 0.00004 1.91638 D1 -2.25636 0.00000 0.00075 0.00011 0.00086 -2.25550 D2 0.91432 0.00000 0.00078 0.00004 0.00082 0.91514 D3 -0.23614 0.00000 0.00074 0.00013 0.00087 -0.23527 D4 2.93454 0.00000 0.00077 0.00006 0.00083 2.93537 D5 1.89573 0.00000 0.00084 0.00007 0.00091 1.89664 D6 -1.21677 0.00000 0.00087 0.00000 0.00087 -1.21590 D7 0.84851 0.00000 -0.00056 -0.00005 -0.00061 0.84790 D8 2.96388 0.00000 -0.00062 -0.00006 -0.00067 2.96320 D9 -1.30829 0.00000 -0.00059 -0.00007 -0.00066 -1.30895 D10 0.04911 0.00000 -0.00001 -0.00010 -0.00011 0.04900 D11 -3.11327 0.00000 -0.00004 -0.00009 -0.00013 -3.11341 D12 -3.12235 0.00000 -0.00005 -0.00003 -0.00008 -3.12243 D13 -0.00155 0.00000 -0.00007 -0.00002 -0.00009 -0.00165 D14 -0.02227 0.00000 -0.00002 0.00005 0.00004 -0.02223 D15 3.11699 0.00000 0.00005 0.00010 0.00015 3.11714 D16 -3.13607 0.00000 0.00001 -0.00001 0.00000 -3.13607 D17 0.00319 0.00000 0.00008 0.00003 0.00011 0.00330 D18 1.69570 0.00000 -0.00096 0.00004 -0.00093 1.69477 D19 -2.54593 0.00000 -0.00090 0.00010 -0.00080 -2.54673 D20 -0.40326 0.00000 -0.00084 0.00001 -0.00084 -0.40410 D21 -1.42536 0.00000 -0.00094 0.00003 -0.00091 -1.42627 D22 0.61619 0.00000 -0.00087 0.00009 -0.00078 0.61541 D23 2.75886 0.00000 -0.00082 0.00000 -0.00082 2.75804 D24 0.00012 0.00000 0.00002 -0.00002 0.00001 0.00013 D25 3.13853 0.00000 0.00010 0.00005 0.00014 3.13867 D26 3.12198 0.00000 0.00000 -0.00001 -0.00001 3.12197 D27 -0.02281 0.00000 0.00007 0.00005 0.00013 -0.02268 D28 0.79500 0.00000 0.00086 0.00007 0.00093 0.79593 D29 -1.18545 0.00000 0.00088 0.00006 0.00094 -1.18450 D30 -1.32548 0.00000 0.00095 0.00003 0.00098 -1.32451 D31 2.97726 0.00000 0.00097 0.00002 0.00099 2.97825 D32 2.95989 0.00000 0.00091 0.00000 0.00092 2.96081 D33 0.97945 0.00000 0.00093 0.00000 0.00093 0.98038 D34 -0.00336 0.00000 -0.00004 0.00000 -0.00004 -0.00340 D35 3.14095 0.00000 -0.00006 -0.00003 -0.00009 3.14085 D36 3.13591 0.00000 0.00003 0.00004 0.00007 3.13598 D37 -0.00298 0.00000 0.00001 0.00001 0.00002 -0.00296 D38 -0.00028 0.00000 0.00002 0.00004 0.00007 -0.00022 D39 3.13914 0.00000 0.00009 0.00002 0.00010 3.13925 D40 -3.13869 0.00000 -0.00005 -0.00002 -0.00007 -3.13876 D41 0.00074 0.00000 0.00001 -0.00005 -0.00003 0.00071 D42 0.00188 0.00000 -0.00002 -0.00003 -0.00005 0.00184 D43 3.14077 0.00000 0.00001 0.00000 0.00000 3.14077 D44 -3.13754 0.00000 -0.00008 -0.00001 -0.00009 -3.13763 D45 0.00134 0.00000 -0.00006 0.00002 -0.00003 0.00131 D46 -1.06416 0.00000 -0.00021 -0.00004 -0.00026 -1.06441 D47 0.88477 -0.00001 -0.00019 -0.00008 -0.00027 0.88450 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002755 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-2.445338D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386171 1.645761 0.243864 2 6 0 -0.772949 0.687465 0.181349 3 6 0 -0.629329 -0.708715 0.123306 4 6 0 0.695144 -1.389961 0.178944 5 1 0 -2.173290 2.337254 0.185898 6 1 0 0.273969 2.376396 1.073375 7 6 0 -2.059658 1.254085 0.146216 8 6 0 -1.781172 -1.515023 0.032822 9 1 0 0.898627 -1.725221 1.216914 10 6 0 -3.051575 -0.943850 0.000512 11 6 0 -3.192825 0.447808 0.058559 12 1 0 -1.677640 -2.597854 -0.015327 13 1 0 -3.933400 -1.578390 -0.071772 14 1 0 -4.183420 0.897665 0.032802 15 8 0 1.643780 1.041082 0.542897 16 1 0 0.491300 2.193245 -0.718215 17 1 0 0.696981 -2.304278 -0.447177 18 16 0 2.086358 -0.330061 -0.335157 19 8 0 1.938353 -0.070340 -1.768278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505257 0.000000 3 C 2.566970 1.404747 0.000000 4 C 3.052096 2.543817 1.490443 0.000000 5 H 2.651860 2.163972 3.415503 4.703200 0.000000 6 H 1.111083 2.178127 3.352087 3.893949 2.603502 7 C 2.478917 1.406383 2.428775 3.818506 1.089836 8 C 3.838290 2.426834 1.408922 2.483773 3.875206 9 H 3.545837 3.112494 2.136331 1.109588 5.196476 10 C 4.310848 2.808207 2.436728 3.777401 3.401675 11 C 3.778710 2.434813 2.813050 4.302115 2.150738 12 H 4.725968 3.413279 2.164953 2.669616 4.964016 13 H 5.399395 3.897001 3.422174 4.639158 4.300773 14 H 4.635230 3.420169 3.901309 5.390267 2.477192 15 O 1.427108 2.469077 2.899115 2.634832 4.046916 16 H 1.111929 2.162155 3.222629 3.699434 2.817481 17 H 4.022058 3.392089 2.151829 1.108154 5.493911 18 S 2.670164 3.078600 2.780022 1.822956 5.052788 19 O 3.066429 3.424394 3.252477 2.660572 5.149846 6 7 8 9 10 6 H 0.000000 7 C 2.750459 0.000000 8 C 4.522112 2.785385 0.000000 9 H 4.151393 4.332910 2.937274 0.000000 10 C 4.820198 2.415791 1.393272 4.206456 0.000000 11 C 4.094871 1.393497 2.417878 4.775335 1.400011 12 H 5.453184 3.874206 1.088835 2.986144 2.150275 13 H 5.886735 3.403137 2.155700 5.003075 1.088798 14 H 4.810172 2.156446 3.404682 5.840278 2.161779 15 O 1.985158 3.730708 4.303968 2.943125 5.126450 16 H 1.813993 2.852482 4.413551 4.389193 4.786429 17 H 4.939607 4.540167 2.644724 1.773462 4.012837 18 S 3.548750 4.464380 4.061691 2.401271 5.185342 19 O 4.102643 4.626390 4.377892 3.568057 5.365727 11 12 13 14 15 11 C 0.000000 12 H 3.402544 0.000000 13 H 2.161230 2.476076 0.000000 14 H 1.088261 4.301152 2.490841 0.000000 15 O 4.896867 4.958356 6.192284 5.851241 0.000000 16 H 4.150025 5.305939 5.849879 4.908723 2.060605 17 H 4.791695 2.431359 4.701943 5.856716 3.614983 18 S 5.350689 4.406003 6.153470 6.399439 1.687272 19 O 5.471271 4.747270 6.295223 6.454226 2.581387 16 17 18 19 16 H 0.000000 17 H 4.510375 0.000000 18 S 3.009654 2.416702 0.000000 19 O 2.884512 2.876941 1.463966 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 -0.512292 1.679079 -0.170439 2 6 0 0.662878 0.741097 -0.099967 3 6 0 0.559207 -0.652408 -0.243877 4 6 0 -0.727472 -1.342507 -0.543281 5 1 0 2.000138 2.400162 0.276881 6 1 0 -0.330571 2.516723 -0.877429 7 6 0 1.918122 1.319752 0.159713 8 6 0 1.719019 -1.443709 -0.126664 9 1 0 -0.800812 -1.538152 -1.633020 10 6 0 2.958244 -0.860442 0.128933 11 6 0 3.059709 0.528543 0.271965 12 1 0 1.646060 -2.524754 -0.234274 13 1 0 3.846391 -1.483739 0.219357 14 1 0 4.025781 0.987713 0.472413 15 8 0 -1.707451 1.098807 -0.691512 16 1 0 -0.743714 2.089929 0.836552 17 1 0 -0.770530 -2.332808 -0.047847 18 16 0 -2.201859 -0.385604 -0.059869 19 8 0 -2.225985 -0.319037 1.402384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490590 0.7368532 0.6155234 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 343.1188903568 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000043 -0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082678163E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 -0.000020078 0.000005870 -0.000002570 2 6 0.000005169 -0.000000258 0.000000733 3 6 0.000004693 0.000005206 -0.000003495 4 6 -0.000003330 -0.000005344 0.000009919 5 1 0.000000439 0.000000224 -0.000000387 6 1 0.000000809 -0.000003000 -0.000001985 7 6 -0.000002107 -0.000001116 0.000000712 8 6 -0.000002249 -0.000000260 0.000000998 9 1 -0.000000717 0.000001678 -0.000004253 10 6 0.000002181 -0.000002695 -0.000001051 11 6 0.000000611 0.000003169 0.000000854 12 1 0.000000778 0.000000344 0.000000225 13 1 -0.000001345 0.000000295 -0.000000118 14 1 -0.000001091 -0.000000593 -0.000000193 15 8 0.000013637 -0.000006020 0.000003254 16 1 0.000003860 -0.000001593 0.000000789 17 1 0.000001978 0.000001501 -0.000001156 18 16 0.000000025 -0.000001634 0.000017796 19 8 -0.000003261 0.000004225 -0.000020074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020078 RMS 0.000005551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020730 RMS 0.000002747 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 22 23 24 25 26 27 DE= -2.76D-08 DEPred=-2.45D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.00D-03 DXMaxT set to 6.11D-01 ITU= 0 0 0 1 1 1 1 -1 0 -1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00035 0.00337 0.01163 0.01645 0.01677 Eigenvalues --- 0.02058 0.02077 0.02113 0.02124 0.02128 Eigenvalues --- 0.02353 0.04277 0.05437 0.05995 0.06664 Eigenvalues --- 0.07199 0.10306 0.11075 0.11210 0.11999 Eigenvalues --- 0.12469 0.13739 0.16001 0.16012 0.16032 Eigenvalues --- 0.18795 0.21083 0.22001 0.22274 0.23206 Eigenvalues --- 0.24627 0.25210 0.26413 0.31088 0.32458 Eigenvalues --- 0.32676 0.32997 0.33522 0.34549 0.34919 Eigenvalues --- 0.34931 0.35043 0.35055 0.38296 0.40155 Eigenvalues --- 0.43427 0.44729 0.46283 0.48668 0.59271 Eigenvalues --- 0.78798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.19349908D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.42986 -0.43271 -0.09346 0.13870 -0.04238 Iteration 1 RMS(Cart)= 0.00036568 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84452 -0.00001 0.00000 -0.00001 -0.00001 2.84451 R2 2.09964 0.00000 -0.00001 -0.00001 -0.00001 2.09963 R3 2.69684 0.00001 0.00002 0.00002 0.00005 2.69689 R4 2.10124 0.00000 -0.00001 0.00000 0.00000 2.10124 R5 2.65459 0.00000 0.00000 -0.00001 -0.00001 2.65458 R6 2.65768 0.00000 0.00001 0.00000 0.00001 2.65769 R7 2.81653 0.00000 -0.00001 0.00001 -0.00001 2.81652 R8 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R9 2.09682 0.00000 -0.00001 -0.00001 -0.00002 2.09680 R10 2.09411 0.00000 -0.00002 0.00000 -0.00001 2.09409 R11 3.44489 0.00000 0.00002 0.00000 0.00001 3.44490 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63333 0.00000 -0.00001 0.00000 -0.00001 2.63332 R14 2.63290 0.00000 -0.00001 0.00000 -0.00001 2.63290 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.64564 0.00000 0.00001 0.00000 0.00001 2.64565 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18848 0.00000 0.00002 -0.00001 0.00001 3.18849 R20 2.76649 0.00002 0.00003 0.00001 0.00003 2.76653 A1 1.95184 0.00000 -0.00003 0.00001 -0.00001 1.95182 A2 2.00154 0.00000 0.00007 -0.00002 0.00005 2.00159 A3 1.92872 0.00000 0.00001 0.00001 0.00002 1.92874 A4 1.78358 0.00000 0.00001 -0.00001 0.00000 1.78357 A5 1.90894 0.00000 0.00001 0.00001 0.00002 1.90896 A6 1.88242 0.00000 -0.00007 0.00000 -0.00008 1.88234 A7 2.16005 0.00000 0.00002 -0.00001 0.00002 2.16006 A8 2.03652 0.00000 -0.00002 0.00000 -0.00001 2.03650 A9 2.08626 0.00000 -0.00001 0.00000 -0.00001 2.08626 A10 2.14552 0.00000 -0.00006 0.00001 -0.00005 2.14547 A11 2.08044 0.00000 0.00001 0.00000 0.00001 2.08045 A12 2.05705 0.00000 0.00004 -0.00001 0.00004 2.05708 A13 1.91345 0.00000 0.00003 0.00000 0.00003 1.91348 A14 1.93639 0.00000 0.00006 0.00000 0.00006 1.93645 A15 1.98439 0.00000 -0.00015 0.00000 -0.00014 1.98424 A16 1.85349 0.00000 0.00002 0.00000 0.00002 1.85351 A17 1.87500 0.00000 0.00001 0.00001 0.00003 1.87503 A18 1.89559 0.00000 0.00003 -0.00002 0.00002 1.89560 A19 2.08853 0.00000 0.00000 0.00000 -0.00001 2.08852 A20 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A21 2.08583 0.00000 0.00001 0.00000 0.00001 2.08584 A22 2.10868 0.00000 -0.00001 0.00001 -0.00001 2.10867 A23 2.08775 0.00000 0.00000 -0.00001 -0.00001 2.08774 A24 2.08675 0.00000 0.00001 0.00000 0.00001 2.08676 A25 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A26 2.09568 0.00000 0.00001 0.00000 0.00001 2.09569 A27 2.09480 0.00000 -0.00001 0.00000 -0.00001 2.09479 A28 2.08945 0.00000 0.00001 0.00000 0.00000 2.08945 A29 2.09730 0.00000 0.00001 0.00000 0.00001 2.09731 A30 2.09643 0.00000 -0.00001 0.00000 -0.00001 2.09642 A31 2.05605 0.00000 0.00001 -0.00002 -0.00001 2.05604 A32 1.69667 0.00000 -0.00010 0.00000 -0.00010 1.69657 A33 1.87766 0.00000 0.00002 0.00000 0.00002 1.87768 A34 1.91638 0.00000 0.00005 -0.00002 0.00003 1.91641 D1 -2.25550 0.00000 0.00055 -0.00007 0.00048 -2.25503 D2 0.91514 0.00000 0.00054 -0.00006 0.00048 0.91562 D3 -0.23527 0.00000 0.00058 -0.00008 0.00050 -0.23478 D4 2.93537 0.00000 0.00058 -0.00008 0.00050 2.93587 D5 1.89664 0.00000 0.00054 -0.00009 0.00045 1.89709 D6 -1.21590 0.00000 0.00054 -0.00009 0.00045 -1.21545 D7 0.84790 0.00000 -0.00049 0.00009 -0.00040 0.84751 D8 2.96320 0.00000 -0.00048 0.00009 -0.00039 2.96281 D9 -1.30895 0.00000 -0.00049 0.00009 -0.00040 -1.30935 D10 0.04900 0.00000 0.00003 0.00001 0.00004 0.04904 D11 -3.11341 0.00000 0.00003 -0.00002 0.00001 -3.11339 D12 -3.12243 0.00000 0.00003 0.00000 0.00004 -3.12239 D13 -0.00165 0.00000 0.00004 -0.00002 0.00001 -0.00163 D14 -0.02223 0.00000 -0.00001 0.00001 0.00001 -0.02223 D15 3.11714 0.00000 0.00000 -0.00001 -0.00001 3.11713 D16 -3.13607 0.00000 -0.00001 0.00002 0.00001 -3.13606 D17 0.00330 0.00000 -0.00001 0.00000 -0.00001 0.00329 D18 1.69477 0.00000 -0.00071 0.00007 -0.00064 1.69413 D19 -2.54673 0.00000 -0.00063 0.00008 -0.00056 -2.54729 D20 -0.40410 0.00000 -0.00065 0.00006 -0.00060 -0.40470 D21 -1.42627 0.00000 -0.00071 0.00010 -0.00062 -1.42689 D22 0.61541 0.00000 -0.00064 0.00010 -0.00053 0.61488 D23 2.75804 0.00000 -0.00066 0.00008 -0.00057 2.75746 D24 0.00013 0.00000 -0.00004 0.00004 0.00000 0.00014 D25 3.13867 0.00000 -0.00002 0.00001 -0.00001 3.13866 D26 3.12197 0.00000 -0.00004 0.00002 -0.00002 3.12195 D27 -0.02268 0.00000 -0.00002 -0.00001 -0.00003 -0.02271 D28 0.79593 0.00000 0.00064 -0.00004 0.00060 0.79653 D29 -1.18450 0.00000 0.00062 -0.00002 0.00060 -1.18390 D30 -1.32451 0.00000 0.00068 -0.00005 0.00063 -1.32387 D31 2.97825 0.00000 0.00066 -0.00003 0.00064 2.97888 D32 2.96081 0.00000 0.00064 -0.00005 0.00058 2.96140 D33 0.98038 0.00000 0.00061 -0.00003 0.00059 0.98097 D34 -0.00340 0.00000 -0.00001 0.00000 -0.00001 -0.00340 D35 3.14085 0.00000 -0.00001 0.00001 0.00000 3.14086 D36 3.13598 0.00000 -0.00001 -0.00002 -0.00003 3.13595 D37 -0.00296 0.00000 -0.00001 -0.00001 -0.00001 -0.00297 D38 -0.00022 0.00000 0.00002 -0.00004 -0.00002 -0.00024 D39 3.13925 0.00000 -0.00001 0.00000 -0.00001 3.13924 D40 -3.13876 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D41 0.00071 0.00000 -0.00002 0.00002 0.00000 0.00071 D42 0.00184 0.00000 0.00001 0.00002 0.00003 0.00186 D43 3.14077 0.00000 0.00000 0.00001 0.00001 3.14079 D44 -3.13763 0.00000 0.00003 -0.00002 0.00001 -3.13762 D45 0.00131 0.00000 0.00003 -0.00002 0.00000 0.00131 D46 -1.06441 0.00000 -0.00010 -0.00003 -0.00012 -1.06454 D47 0.88450 0.00000 -0.00010 -0.00003 -0.00013 0.88436 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-2.366638D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1111 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4271 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4904 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1096 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1082 -DE/DX = 0.0 ! ! R11 R(4,18) 1.823 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3933 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0888 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8319 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.6796 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.5076 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.1915 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.3741 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.8548 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7615 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6838 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5341 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9291 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.2004 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.8602 -DE/DX = 0.0 ! ! A13 A(3,4,9) 109.6327 -DE/DX = 0.0 ! ! A14 A(3,4,17) 110.9471 -DE/DX = 0.0 ! ! A15 A(3,4,18) 113.6971 -DE/DX = 0.0 ! ! A16 A(9,4,17) 106.1972 -DE/DX = 0.0 ! ! A17 A(9,4,18) 107.4296 -DE/DX = 0.0 ! ! A18 A(17,4,18) 108.6091 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6638 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8268 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5093 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8184 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6194 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.562 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9033 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0733 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0232 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.7167 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1665 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.1166 -DE/DX = 0.0 ! ! A31 A(1,15,18) 117.8028 -DE/DX = 0.0 ! ! A32 A(4,18,15) 97.2121 -DE/DX = 0.0 ! ! A33 A(4,18,19) 107.5818 -DE/DX = 0.0 ! ! A34 A(15,18,19) 109.8005 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -129.2308 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 52.4336 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -13.4801 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 168.1843 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 108.6696 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -69.6659 -DE/DX = 0.0 ! ! D7 D(2,1,15,18) 48.5813 -DE/DX = 0.0 ! ! D8 D(6,1,15,18) 169.779 -DE/DX = 0.0 ! ! D9 D(16,1,15,18) -74.9971 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 2.8075 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.385 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -178.9018 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0943 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -1.2739 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 178.5989 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.6835 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.1893 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 97.1033 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -145.9169 -DE/DX = 0.0 ! ! D20 D(2,3,4,18) -23.1534 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) -81.7193 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) 35.2605 -DE/DX = 0.0 ! ! D23 D(8,3,4,18) 158.024 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.0076 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.8326 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 178.8755 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -1.2995 -DE/DX = 0.0 ! ! D28 D(3,4,18,15) 45.6034 -DE/DX = 0.0 ! ! D29 D(3,4,18,19) -67.867 -DE/DX = 0.0 ! ! D30 D(9,4,18,15) -75.8886 -DE/DX = 0.0 ! ! D31 D(9,4,18,19) 170.6409 -DE/DX = 0.0 ! ! D32 D(17,4,18,15) 169.642 -DE/DX = 0.0 ! ! D33 D(17,4,18,19) 56.1715 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.1945 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.9576 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.6784 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1694 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.0126 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.8656 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.8377 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.0405 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.1052 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.9531 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.773 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0749 -DE/DX = 0.0 ! ! D46 D(1,15,18,4) -60.9863 -DE/DX = 0.0 ! ! D47 D(1,15,18,19) 50.678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386171 1.645761 0.243864 2 6 0 -0.772949 0.687465 0.181349 3 6 0 -0.629329 -0.708715 0.123306 4 6 0 0.695144 -1.389961 0.178944 5 1 0 -2.173290 2.337254 0.185898 6 1 0 0.273969 2.376396 1.073375 7 6 0 -2.059658 1.254085 0.146216 8 6 0 -1.781172 -1.515023 0.032822 9 1 0 0.898627 -1.725221 1.216914 10 6 0 -3.051575 -0.943850 0.000512 11 6 0 -3.192825 0.447808 0.058559 12 1 0 -1.677640 -2.597854 -0.015327 13 1 0 -3.933400 -1.578390 -0.071772 14 1 0 -4.183420 0.897665 0.032802 15 8 0 1.643780 1.041082 0.542897 16 1 0 0.491300 2.193245 -0.718215 17 1 0 0.696981 -2.304278 -0.447177 18 16 0 2.086358 -0.330061 -0.335157 19 8 0 1.938353 -0.070340 -1.768278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505257 0.000000 3 C 2.566970 1.404747 0.000000 4 C 3.052096 2.543817 1.490443 0.000000 5 H 2.651860 2.163972 3.415503 4.703200 0.000000 6 H 1.111083 2.178127 3.352087 3.893949 2.603502 7 C 2.478917 1.406383 2.428775 3.818506 1.089836 8 C 3.838290 2.426834 1.408922 2.483773 3.875206 9 H 3.545837 3.112494 2.136331 1.109588 5.196476 10 C 4.310848 2.808207 2.436728 3.777401 3.401675 11 C 3.778710 2.434813 2.813050 4.302115 2.150738 12 H 4.725968 3.413279 2.164953 2.669616 4.964016 13 H 5.399395 3.897001 3.422174 4.639158 4.300773 14 H 4.635230 3.420169 3.901309 5.390267 2.477192 15 O 1.427108 2.469077 2.899115 2.634832 4.046916 16 H 1.111929 2.162155 3.222629 3.699434 2.817481 17 H 4.022058 3.392089 2.151829 1.108154 5.493911 18 S 2.670164 3.078600 2.780022 1.822956 5.052788 19 O 3.066429 3.424394 3.252477 2.660572 5.149846 6 7 8 9 10 6 H 0.000000 7 C 2.750459 0.000000 8 C 4.522112 2.785385 0.000000 9 H 4.151393 4.332910 2.937274 0.000000 10 C 4.820198 2.415791 1.393272 4.206456 0.000000 11 C 4.094871 1.393497 2.417878 4.775335 1.400011 12 H 5.453184 3.874206 1.088835 2.986144 2.150275 13 H 5.886735 3.403137 2.155700 5.003075 1.088798 14 H 4.810172 2.156446 3.404682 5.840278 2.161779 15 O 1.985158 3.730708 4.303968 2.943125 5.126450 16 H 1.813993 2.852482 4.413551 4.389193 4.786429 17 H 4.939607 4.540167 2.644724 1.773462 4.012837 18 S 3.548750 4.464380 4.061691 2.401271 5.185342 19 O 4.102643 4.626390 4.377892 3.568057 5.365727 11 12 13 14 15 11 C 0.000000 12 H 3.402544 0.000000 13 H 2.161230 2.476076 0.000000 14 H 1.088261 4.301152 2.490841 0.000000 15 O 4.896867 4.958356 6.192284 5.851241 0.000000 16 H 4.150025 5.305939 5.849879 4.908723 2.060605 17 H 4.791695 2.431359 4.701943 5.856716 3.614983 18 S 5.350689 4.406003 6.153470 6.399439 1.687272 19 O 5.471271 4.747270 6.295223 6.454226 2.581387 16 17 18 19 16 H 0.000000 17 H 4.510375 0.000000 18 S 3.009654 2.416702 0.000000 19 O 2.884512 2.876941 1.463966 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 -0.512292 1.679079 -0.170439 2 6 0 0.662878 0.741097 -0.099967 3 6 0 0.559207 -0.652408 -0.243877 4 6 0 -0.727472 -1.342507 -0.543281 5 1 0 2.000138 2.400162 0.276881 6 1 0 -0.330571 2.516723 -0.877429 7 6 0 1.918122 1.319752 0.159713 8 6 0 1.719019 -1.443709 -0.126664 9 1 0 -0.800812 -1.538152 -1.633020 10 6 0 2.958244 -0.860442 0.128933 11 6 0 3.059709 0.528543 0.271965 12 1 0 1.646060 -2.524754 -0.234274 13 1 0 3.846391 -1.483739 0.219357 14 1 0 4.025781 0.987713 0.472413 15 8 0 -1.707451 1.098807 -0.691512 16 1 0 -0.743714 2.089929 0.836552 17 1 0 -0.770530 -2.332808 -0.047847 18 16 0 -2.201859 -0.385604 -0.059869 19 8 0 -2.225985 -0.319037 1.402384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490590 0.7368532 0.6155234 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06585 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606995 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852360 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844776 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142137 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201246 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.805166 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119032 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.158024 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847928 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.854402 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572231 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852902 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807105 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784059 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.691604 Mulliken charges: 1 1 C -0.019433 2 C -0.092855 3 C 0.103073 4 C -0.606995 5 H 0.147640 6 H 0.155224 7 C -0.142137 8 C -0.201246 9 H 0.194834 10 C -0.119032 11 C -0.158024 12 H 0.152072 13 H 0.145598 14 H 0.149182 15 O -0.572231 16 H 0.147098 17 H 0.192895 18 S 1.215941 19 O -0.691604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282889 2 C -0.092855 3 C 0.103073 4 C -0.219266 7 C 0.005502 8 C -0.049174 10 C 0.026566 11 C -0.008841 15 O -0.572231 18 S 1.215941 19 O -0.691604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4450 Y= -0.9236 Z= -2.6663 Tot= 3.1702 N-N= 3.431188903568D+02 E-N=-6.145682686269D+02 KE=-3.440780568645D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8O2S1|AD5215|29-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.3861711857,1.6457614308,0.2438635387|C,-0.77294 92665,0.6874652136,0.1813486324|C,-0.6293288442,-0.7087148778,0.123306 3043|C,0.6951438859,-1.389961223,0.1789440392|H,-2.1732896293,2.337253 7658,0.1858982359|H,0.2739692013,2.3763958849,1.0733748699|C,-2.059658 2827,1.2540847701,0.1462163109|C,-1.781171609,-1.5150227157,0.03282209 64|H,0.8986267332,-1.7252207627,1.2169141989|C,-3.0515752973,-0.943849 7447,0.0005120955|C,-3.1928254254,0.4478079388,0.0585593935|H,-1.67763 9607,-2.5978544227,-0.0153271007|H,-3.9334001082,-1.5783895599,-0.0717 721222|H,-4.1834197117,0.8976647925,0.0328022909|O,1.6437797059,1.0410 818901,0.5428967177|H,0.4913000115,2.193245195,-0.7182152094|H,0.69698 11098,-2.3042777058,-0.4471768753|S,2.0863583858,-0.3300606369,-0.3351 569327|O,1.938353392,-0.0703397823,-1.7682776136||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780083|RMSD=7.178e-009|RMSF=5.551e-006|Dipole=-0 .4357732,-0.51698,1.0480847|PG=C01 [X(C8H8O2S1)]||@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 3 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:21:06 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3861711857,1.6457614308,0.2438635387 C,0,-0.7729492665,0.6874652136,0.1813486324 C,0,-0.6293288442,-0.7087148778,0.1233063043 C,0,0.6951438859,-1.389961223,0.1789440392 H,0,-2.1732896293,2.3372537658,0.1858982359 H,0,0.2739692013,2.3763958849,1.0733748699 C,0,-2.0596582827,1.2540847701,0.1462163109 C,0,-1.781171609,-1.5150227157,0.0328220964 H,0,0.8986267332,-1.7252207627,1.2169141989 C,0,-3.0515752973,-0.9438497447,0.0005120955 C,0,-3.1928254254,0.4478079388,0.0585593935 H,0,-1.677639607,-2.5978544227,-0.0153271007 H,0,-3.9334001082,-1.5783895599,-0.0717721222 H,0,-4.1834197117,0.8976647925,0.0328022909 O,0,1.6437797059,1.0410818901,0.5428967177 H,0,0.4913000115,2.193245195,-0.7182152094 H,0,0.6969811098,-2.3042777058,-0.4471768753 S,0,2.0863583858,-0.3300606369,-0.3351569327 O,0,1.938353392,-0.0703397823,-1.7682776136 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1111 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4271 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1096 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1082 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.823 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3935 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3933 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8319 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 114.6796 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.5076 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.1915 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 109.3741 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.8548 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.7615 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.6838 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5341 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9291 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.2004 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.8602 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 109.6327 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 110.9471 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 113.6971 calculate D2E/DX2 analytically ! ! A16 A(9,4,17) 106.1972 calculate D2E/DX2 analytically ! ! A17 A(9,4,18) 107.4296 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 108.6091 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6638 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.8268 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5093 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8184 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6194 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.562 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.9033 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.0733 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.0232 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.7167 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.1665 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.1166 calculate D2E/DX2 analytically ! ! A31 A(1,15,18) 117.8028 calculate D2E/DX2 analytically ! ! A32 A(4,18,15) 97.2121 calculate D2E/DX2 analytically ! ! A33 A(4,18,19) 107.5818 calculate D2E/DX2 analytically ! ! A34 A(15,18,19) 109.8005 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -129.2308 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 52.4336 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -13.4801 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 168.1843 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 108.6696 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -69.6659 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,18) 48.5813 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,18) 169.779 calculate D2E/DX2 analytically ! ! D9 D(16,1,15,18) -74.9971 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 2.8075 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -178.385 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -178.9018 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.0943 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -1.2739 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 178.5989 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.6835 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 0.1893 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 97.1033 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,17) -145.9169 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,18) -23.1534 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) -81.7193 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,17) 35.2605 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,18) 158.024 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) 0.0076 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) 179.8326 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 178.8755 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -1.2995 calculate D2E/DX2 analytically ! ! D28 D(3,4,18,15) 45.6034 calculate D2E/DX2 analytically ! ! D29 D(3,4,18,19) -67.867 calculate D2E/DX2 analytically ! ! D30 D(9,4,18,15) -75.8886 calculate D2E/DX2 analytically ! ! D31 D(9,4,18,19) 170.6409 calculate D2E/DX2 analytically ! ! D32 D(17,4,18,15) 169.642 calculate D2E/DX2 analytically ! ! D33 D(17,4,18,19) 56.1715 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.1945 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.9576 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.6784 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.1694 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.0126 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.8656 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.8377 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.0405 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.1052 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) 179.9531 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.773 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.0749 calculate D2E/DX2 analytically ! ! D46 D(1,15,18,4) -60.9863 calculate D2E/DX2 analytically ! ! D47 D(1,15,18,19) 50.678 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 0.386171 1.645761 0.243864 2 6 0 -0.772949 0.687465 0.181349 3 6 0 -0.629329 -0.708715 0.123306 4 6 0 0.695144 -1.389961 0.178944 5 1 0 -2.173290 2.337254 0.185898 6 1 0 0.273969 2.376396 1.073375 7 6 0 -2.059658 1.254085 0.146216 8 6 0 -1.781172 -1.515023 0.032822 9 1 0 0.898627 -1.725221 1.216914 10 6 0 -3.051575 -0.943850 0.000512 11 6 0 -3.192825 0.447808 0.058559 12 1 0 -1.677640 -2.597854 -0.015327 13 1 0 -3.933400 -1.578390 -0.071772 14 1 0 -4.183420 0.897665 0.032802 15 8 0 1.643780 1.041082 0.542897 16 1 0 0.491300 2.193245 -0.718215 17 1 0 0.696981 -2.304278 -0.447177 18 16 0 2.086358 -0.330061 -0.335157 19 8 0 1.938353 -0.070340 -1.768278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505257 0.000000 3 C 2.566970 1.404747 0.000000 4 C 3.052096 2.543817 1.490443 0.000000 5 H 2.651860 2.163972 3.415503 4.703200 0.000000 6 H 1.111083 2.178127 3.352087 3.893949 2.603502 7 C 2.478917 1.406383 2.428775 3.818506 1.089836 8 C 3.838290 2.426834 1.408922 2.483773 3.875206 9 H 3.545837 3.112494 2.136331 1.109588 5.196476 10 C 4.310848 2.808207 2.436728 3.777401 3.401675 11 C 3.778710 2.434813 2.813050 4.302115 2.150738 12 H 4.725968 3.413279 2.164953 2.669616 4.964016 13 H 5.399395 3.897001 3.422174 4.639158 4.300773 14 H 4.635230 3.420169 3.901309 5.390267 2.477192 15 O 1.427108 2.469077 2.899115 2.634832 4.046916 16 H 1.111929 2.162155 3.222629 3.699434 2.817481 17 H 4.022058 3.392089 2.151829 1.108154 5.493911 18 S 2.670164 3.078600 2.780022 1.822956 5.052788 19 O 3.066429 3.424394 3.252477 2.660572 5.149846 6 7 8 9 10 6 H 0.000000 7 C 2.750459 0.000000 8 C 4.522112 2.785385 0.000000 9 H 4.151393 4.332910 2.937274 0.000000 10 C 4.820198 2.415791 1.393272 4.206456 0.000000 11 C 4.094871 1.393497 2.417878 4.775335 1.400011 12 H 5.453184 3.874206 1.088835 2.986144 2.150275 13 H 5.886735 3.403137 2.155700 5.003075 1.088798 14 H 4.810172 2.156446 3.404682 5.840278 2.161779 15 O 1.985158 3.730708 4.303968 2.943125 5.126450 16 H 1.813993 2.852482 4.413551 4.389193 4.786429 17 H 4.939607 4.540167 2.644724 1.773462 4.012837 18 S 3.548750 4.464380 4.061691 2.401271 5.185342 19 O 4.102643 4.626390 4.377892 3.568057 5.365727 11 12 13 14 15 11 C 0.000000 12 H 3.402544 0.000000 13 H 2.161230 2.476076 0.000000 14 H 1.088261 4.301152 2.490841 0.000000 15 O 4.896867 4.958356 6.192284 5.851241 0.000000 16 H 4.150025 5.305939 5.849879 4.908723 2.060605 17 H 4.791695 2.431359 4.701943 5.856716 3.614983 18 S 5.350689 4.406003 6.153470 6.399439 1.687272 19 O 5.471271 4.747270 6.295223 6.454226 2.581387 16 17 18 19 16 H 0.000000 17 H 4.510375 0.000000 18 S 3.009654 2.416702 0.000000 19 O 2.884512 2.876941 1.463966 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 -0.512292 1.679079 -0.170439 2 6 0 0.662878 0.741097 -0.099967 3 6 0 0.559207 -0.652408 -0.243877 4 6 0 -0.727472 -1.342507 -0.543281 5 1 0 2.000138 2.400162 0.276881 6 1 0 -0.330571 2.516723 -0.877429 7 6 0 1.918122 1.319752 0.159713 8 6 0 1.719019 -1.443709 -0.126664 9 1 0 -0.800812 -1.538152 -1.633020 10 6 0 2.958244 -0.860442 0.128933 11 6 0 3.059709 0.528543 0.271965 12 1 0 1.646060 -2.524754 -0.234274 13 1 0 3.846391 -1.483739 0.219357 14 1 0 4.025781 0.987713 0.472413 15 8 0 -1.707451 1.098807 -0.691512 16 1 0 -0.743714 2.089929 0.836552 17 1 0 -0.770530 -2.332808 -0.047847 18 16 0 -2.201859 -0.385604 -0.059869 19 8 0 -2.225985 -0.319037 1.402384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490590 0.7368532 0.6155234 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 343.1188903568 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:\Yr3\Comp Labs\Transition Structures\Exercise 3\Diels-Alder\pdt_endo_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082678140E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -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=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.40D-03 Max=2.38D-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=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-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=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-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 -- -1.16460 -1.10358 -1.06585 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51516 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23400 0.26678 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092855 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896927 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606995 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852360 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844776 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142138 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201246 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.805166 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119033 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.158024 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847928 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 0.854402 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572231 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852902 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807105 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784059 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.691604 Mulliken charges: 1 1 C -0.019433 2 C -0.092855 3 C 0.103073 4 C -0.606995 5 H 0.147640 6 H 0.155224 7 C -0.142138 8 C -0.201246 9 H 0.194834 10 C -0.119033 11 C -0.158024 12 H 0.152072 13 H 0.145598 14 H 0.149182 15 O -0.572231 16 H 0.147098 17 H 0.192895 18 S 1.215941 19 O -0.691604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282889 2 C -0.092855 3 C 0.103073 4 C -0.219266 7 C 0.005502 8 C -0.049174 10 C 0.026566 11 C -0.008841 15 O -0.572231 18 S 1.215941 19 O -0.691604 APT charges: 1 1 C 0.083902 2 C -0.109880 3 C 0.192409 4 C -0.813891 5 H 0.170479 6 H 0.131720 7 C -0.124375 8 C -0.242717 9 H 0.200780 10 C -0.133469 11 C -0.241867 12 H 0.178508 13 H 0.180705 14 H 0.188378 15 O -0.781136 16 H 0.113370 17 H 0.217867 18 S 1.564502 19 O -0.775274 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.328993 2 C -0.109880 3 C 0.192409 4 C -0.395243 7 C 0.046103 8 C -0.064209 10 C 0.047236 11 C -0.053490 15 O -0.781136 18 S 1.564502 19 O -0.775274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4450 Y= -0.9236 Z= -2.6663 Tot= 3.1702 N-N= 3.431188903568D+02 E-N=-6.145682685894D+02 KE=-3.440780568650D+01 Exact polarizability: 119.859 -0.595 102.529 1.161 0.675 50.080 Approx polarizability: 87.933 0.842 93.853 2.977 0.606 44.281 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 --- -1.6487 -0.7930 -0.1133 0.1317 0.6986 1.2926 Low frequencies --- 27.7944 97.2147 141.3238 Diagonal vibrational polarizability: 186.0237319 49.0603969 59.2854407 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 -- 27.7944 97.2147 141.3238 Red. masses -- 4.1167 5.3651 2.9704 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7065 9.0882 11.3822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 2 6 0.02 -0.01 0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 3 6 0.03 -0.01 0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 4 6 0.02 -0.06 0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 5 1 0.03 0.01 -0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 6 1 0.01 0.11 0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 7 6 0.04 0.01 -0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 8 6 0.05 0.01 -0.02 0.04 0.01 -0.22 -0.04 -0.02 0.12 9 1 0.07 -0.31 0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 10 6 0.07 0.03 -0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 11 6 0.06 0.03 -0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 12 1 0.06 0.01 -0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 13 1 0.09 0.04 -0.22 0.05 0.05 -0.28 -0.05 -0.01 0.15 14 1 0.07 0.04 -0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 15 8 0.08 -0.01 -0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 16 1 -0.09 -0.24 0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 17 1 0.01 0.05 0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 18 16 -0.03 0.00 -0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 19 8 -0.25 0.06 -0.08 0.14 0.29 0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.4853 254.8555 294.3920 Red. masses -- 3.1019 3.3817 7.3323 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3608 3.3152 19.5983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 2 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 5 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 6 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 7 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 8 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 9 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 10 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 11 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 12 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 13 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 14 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 17 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 18 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 7 8 9 A A A Frequencies -- 338.9605 393.0074 410.1012 Red. masses -- 5.8870 9.0081 2.4851 Frc consts -- 0.3985 0.8198 0.2462 IR Inten -- 20.3603 26.2882 12.1334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 2 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 5 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 6 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 7 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 8 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 9 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 11 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 12 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 13 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 14 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 17 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 18 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 19 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0409 454.8085 568.7171 Red. masses -- 6.2500 2.7006 6.2542 Frc consts -- 0.7034 0.3291 1.1918 IR Inten -- 21.7289 1.4297 1.5851 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 0.08 -0.16 -0.02 2 6 0.11 -0.05 0.06 -0.04 0.00 0.12 0.14 -0.01 -0.03 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 0.18 0.00 0.05 4 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 0.10 0.21 0.10 5 1 -0.05 0.07 0.12 0.00 -0.06 0.23 -0.06 0.26 0.17 6 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 0.02 -0.15 -0.03 7 6 0.07 0.07 0.06 -0.01 -0.04 0.09 -0.04 0.29 0.06 8 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 -0.03 -0.31 -0.07 9 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 0.16 0.22 0.09 10 6 -0.11 0.14 0.08 0.02 -0.05 0.19 -0.22 -0.02 0.00 11 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 -0.25 0.03 -0.08 12 1 0.02 0.09 -0.02 0.04 0.02 -0.19 -0.05 -0.28 -0.11 13 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 -0.09 0.17 0.13 14 1 0.15 0.09 -0.24 0.10 0.04 -0.56 -0.14 -0.14 -0.14 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 0.01 -0.06 0.06 16 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 0.14 -0.18 0.01 17 1 -0.08 -0.04 0.09 0.07 0.10 0.16 0.06 0.21 0.12 18 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.03 19 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.8722 639.2279 663.1704 Red. masses -- 6.2074 3.4211 5.8258 Frc consts -- 1.3782 0.8236 1.5096 IR Inten -- 36.0300 26.2250 68.2227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 0.08 0.08 0.03 2 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 -0.04 0.19 3 6 0.14 0.03 -0.09 0.03 0.03 -0.19 0.08 0.00 -0.19 4 6 0.08 0.08 0.01 0.03 0.00 -0.10 0.01 0.03 -0.02 5 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 0.05 0.09 -0.32 6 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 0.01 0.02 7 6 -0.18 -0.07 -0.07 0.06 0.05 -0.07 0.02 0.07 -0.05 8 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 0.02 -0.10 0.06 9 1 0.05 0.06 0.02 -0.11 -0.34 0.00 -0.12 -0.21 0.04 10 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.06 11 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 -0.05 0.02 0.05 12 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 -0.01 -0.12 0.34 13 1 0.28 0.02 0.01 0.00 0.01 -0.22 0.05 0.09 -0.12 14 1 -0.30 0.09 0.10 0.02 -0.06 0.20 -0.04 -0.04 0.13 15 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 0.03 0.32 -0.17 16 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 0.03 0.23 -0.06 17 1 0.12 0.12 0.07 0.06 0.15 0.23 0.17 0.10 0.20 18 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 -0.09 -0.18 0.05 19 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.05 16 17 18 A A A Frequencies -- 746.9347 792.7525 828.0885 Red. masses -- 4.9313 1.2671 4.6034 Frc consts -- 1.6210 0.4692 1.8599 IR Inten -- 22.7689 47.8092 13.0597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 2 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 5 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 6 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 7 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 8 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 9 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 10 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 11 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 12 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 13 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 14 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 17 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 18 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 19 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8584 873.4812 897.5072 Red. masses -- 1.9671 2.7187 1.4065 Frc consts -- 0.8470 1.2221 0.6675 IR Inten -- 41.3417 16.6255 10.1629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 2 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 4 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 5 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 -0.09 -0.05 0.53 6 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 7 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 8 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 9 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 10 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 11 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 12 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 13 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 0.05 0.02 -0.43 14 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 -0.03 -0.02 0.18 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 16 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 17 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 18 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 22 23 24 A A A Frequencies -- 943.8599 971.1680 984.4279 Red. masses -- 1.6089 1.7347 1.7162 Frc consts -- 0.8445 0.9640 0.9799 IR Inten -- 2.2899 8.7354 0.4711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 2 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 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 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 6 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 7 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 8 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 9 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 10 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 11 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 12 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 13 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 14 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 17 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0452 1070.2514 1092.9097 Red. masses -- 2.3429 5.3102 1.7052 Frc consts -- 1.5453 3.5837 1.2000 IR Inten -- 94.6898 124.8646 40.1915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 2 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.03 -0.05 0.00 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 5 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 6 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 7 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 8 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 9 1 -0.66 -0.12 0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 10 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 11 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 12 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 13 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 14 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 15 8 0.01 0.00 0.00 0.05 0.05 0.02 0.00 0.00 0.00 16 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 17 1 0.58 0.05 0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 18 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.6063 1151.5070 1155.3991 Red. masses -- 5.7689 1.2211 1.3539 Frc consts -- 4.2227 0.9540 1.0649 IR Inten -- 37.1159 4.8721 4.0740 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 2 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 5 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 6 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 7 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 8 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 9 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 0.00 0.00 10 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 11 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 12 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 13 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 14 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 17 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 18 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5052 1204.4424 1234.9907 Red. masses -- 1.3676 1.1579 1.1517 Frc consts -- 1.0890 0.9897 1.0349 IR Inten -- 22.2257 39.4175 44.0592 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 2 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 5 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 6 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 7 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 8 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 9 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 10 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 11 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 12 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 13 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 14 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 17 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 18 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7029 1245.3273 1275.8218 Red. masses -- 1.1660 1.2197 1.4362 Frc consts -- 1.0610 1.1145 1.3774 IR Inten -- 19.1523 4.0670 45.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 2 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 5 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 6 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 7 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 8 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 9 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 10 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 11 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 12 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 13 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 14 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 15 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 16 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 17 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1235 1304.3019 1347.7796 Red. masses -- 2.0769 1.3125 4.2164 Frc consts -- 2.0115 1.3155 4.5126 IR Inten -- 32.9632 16.4945 1.8409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 2 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 3 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 5 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 6 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 7 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 8 6 -0.01 0.06 0.00 -0.05 0.00 -0.01 0.14 0.11 0.03 9 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 10 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 11 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 12 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 13 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 14 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 15 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 1 0.05 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 17 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 18 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8475 1535.3318 1645.1004 Red. masses -- 4.6884 4.9084 10.4019 Frc consts -- 6.0330 6.8171 16.5863 IR Inten -- 18.5053 35.5188 0.9228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 2 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 5 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 6 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 7 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 8 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 9 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 10 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.19 0.00 11 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 12 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 13 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 14 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 17 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6577 2647.9586 2663.5040 Red. masses -- 10.6701 1.0840 1.0861 Frc consts -- 17.0668 4.4782 4.5396 IR Inten -- 16.7643 51.2243 102.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 2 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.08 5 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.15 -0.03 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 7 6 -0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.02 -0.03 0.00 0.00 -0.01 0.06 0.16 0.71 10 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 -0.01 0.02 -0.17 0.34 0.73 0.00 0.00 0.01 17 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6110 2732.0903 2747.7612 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6094 4.7578 IR Inten -- 65.6022 102.8012 26.1553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 5 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 6 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 9 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 12 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 14 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 17 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4901 2757.7634 2767.2958 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1937 205.9762 130.6285 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 6 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 7 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 8 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 10 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 11 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 12 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 13 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 14 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.782072449.254592932.04307 X 0.99998 -0.00115 0.00653 Y 0.00097 0.99966 0.02607 Z -0.00656 -0.02607 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) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14906 0.73685 0.61552 Zero-point vibrational energy 355782.4 (Joules/Mol) 85.03404 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.99 139.87 203.33 324.42 366.68 (Kelvin) 423.56 487.69 565.45 590.04 628.80 654.37 818.26 883.22 919.71 954.15 1074.67 1140.59 1191.43 1229.95 1256.74 1291.31 1358.00 1397.29 1416.37 1522.29 1539.85 1572.45 1603.67 1656.76 1662.36 1672.58 1732.92 1776.87 1787.97 1791.75 1835.62 1844.69 1876.60 1939.15 2126.29 2209.00 2366.93 2370.61 3809.82 3832.18 3901.40 3930.86 3953.41 3960.21 3967.80 3981.52 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099702 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.347 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.903 Vibration 1 0.593 1.984 5.981 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 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 0.138088D-45 -45.859845 -105.596195 Total V=0 0.295436D+17 16.470464 37.924645 Vib (Bot) 0.183489D-59 -59.736391 -137.548123 Vib (Bot) 1 0.745006D+01 0.872160 2.008222 Vib (Bot) 2 0.211220D+01 0.324735 0.747729 Vib (Bot) 3 0.143828D+01 0.157843 0.363446 Vib (Bot) 4 0.875197D+00 -0.057894 -0.133306 Vib (Bot) 5 0.764038D+00 -0.116885 -0.269138 Vib (Bot) 6 0.648023D+00 -0.188410 -0.433829 Vib (Bot) 7 0.548167D+00 -0.261087 -0.601175 Vib (Bot) 8 0.455828D+00 -0.341199 -0.785639 Vib (Bot) 9 0.431378D+00 -0.365142 -0.840770 Vib (Bot) 10 0.396479D+00 -0.401780 -0.925132 Vib (Bot) 11 0.375579D+00 -0.425299 -0.979287 Vib (Bot) 12 0.270961D+00 -0.567093 -1.305779 Vib (Bot) 13 0.239766D+00 -0.620213 -1.428092 Vib (V=0) 0.392571D+03 2.593918 5.972717 Vib (V=0) 1 0.796682D+01 0.901285 2.075285 Vib (V=0) 2 0.267057D+01 0.426604 0.982293 Vib (V=0) 3 0.202271D+01 0.305933 0.704438 Vib (V=0) 4 0.150795D+01 0.178388 0.410753 Vib (V=0) 5 0.141310D+01 0.150173 0.345787 Vib (V=0) 6 0.131849D+01 0.120078 0.276491 Vib (V=0) 7 0.124195D+01 0.094103 0.216681 Vib (V=0) 8 0.117659D+01 0.070627 0.162624 Vib (V=0) 9 0.116037D+01 0.064596 0.148738 Vib (V=0) 10 0.113812D+01 0.056188 0.129377 Vib (V=0) 11 0.112535D+01 0.051287 0.118092 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105452D+01 0.023053 0.053082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879087D+06 5.944032 13.686639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020077 0.000005870 -0.000002570 2 6 0.000005170 -0.000000261 0.000000734 3 6 0.000004694 0.000005208 -0.000003493 4 6 -0.000003331 -0.000005344 0.000009917 5 1 0.000000439 0.000000224 -0.000000387 6 1 0.000000809 -0.000003000 -0.000001986 7 6 -0.000002110 -0.000001115 0.000000712 8 6 -0.000002252 -0.000000259 0.000000998 9 1 -0.000000716 0.000001678 -0.000004253 10 6 0.000002181 -0.000002697 -0.000001052 11 6 0.000000613 0.000003171 0.000000853 12 1 0.000000777 0.000000344 0.000000225 13 1 -0.000001345 0.000000295 -0.000000118 14 1 -0.000001092 -0.000000592 -0.000000193 15 8 0.000013637 -0.000006021 0.000003254 16 1 0.000003859 -0.000001593 0.000000789 17 1 0.000001978 0.000001502 -0.000001157 18 16 0.000000026 -0.000001633 0.000017802 19 8 -0.000003262 0.000004225 -0.000020078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020078 RMS 0.000005552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020733 RMS 0.000002748 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07473 0.08150 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14502 0.15119 0.15695 0.15869 0.16007 Eigenvalues --- 0.16695 0.19259 0.20706 0.24243 0.24998 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40883 Eigenvalues --- 0.48207 0.49706 0.52470 0.53127 0.53995 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 84.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032213 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84452 -0.00001 0.00000 -0.00002 -0.00002 2.84451 R2 2.09964 0.00000 0.00000 -0.00002 -0.00002 2.09963 R3 2.69684 0.00001 0.00000 0.00006 0.00006 2.69690 R4 2.10124 0.00000 0.00000 -0.00001 -0.00001 2.10124 R5 2.65459 0.00000 0.00000 -0.00001 -0.00001 2.65458 R6 2.65768 0.00000 0.00000 0.00001 0.00001 2.65769 R7 2.81653 0.00000 0.00000 -0.00001 -0.00001 2.81652 R8 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R9 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09679 R10 2.09411 0.00000 0.00000 -0.00001 -0.00001 2.09409 R11 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63333 0.00000 0.00000 -0.00001 -0.00001 2.63332 R14 2.63290 0.00000 0.00000 -0.00001 -0.00001 2.63290 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.64564 0.00000 0.00000 0.00001 0.00001 2.64565 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18848 0.00000 0.00000 0.00000 0.00000 3.18848 R20 2.76649 0.00002 0.00000 0.00004 0.00004 2.76654 A1 1.95184 0.00000 0.00000 0.00000 0.00000 1.95183 A2 2.00154 0.00000 0.00000 0.00004 0.00004 2.00158 A3 1.92872 0.00000 0.00000 0.00003 0.00003 1.92875 A4 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A5 1.90894 0.00000 0.00000 0.00003 0.00003 1.90897 A6 1.88242 0.00000 0.00000 -0.00009 -0.00009 1.88234 A7 2.16005 0.00000 0.00000 0.00002 0.00002 2.16006 A8 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 A9 2.08626 0.00000 0.00000 -0.00001 -0.00001 2.08626 A10 2.14552 0.00000 0.00000 -0.00003 -0.00003 2.14548 A11 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A12 2.05705 0.00000 0.00000 0.00003 0.00003 2.05707 A13 1.91345 0.00000 0.00000 0.00003 0.00003 1.91348 A14 1.93639 0.00000 0.00000 0.00006 0.00006 1.93645 A15 1.98439 0.00000 0.00000 -0.00014 -0.00014 1.98425 A16 1.85349 0.00000 0.00000 0.00002 0.00002 1.85352 A17 1.87500 0.00000 0.00000 0.00003 0.00003 1.87503 A18 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A19 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08852 A20 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A21 2.08583 0.00000 0.00000 0.00001 0.00001 2.08584 A22 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A23 2.08775 0.00000 0.00000 -0.00001 -0.00001 2.08774 A24 2.08675 0.00000 0.00000 0.00001 0.00001 2.08676 A25 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A26 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A27 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09479 A28 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A29 2.09730 0.00000 0.00000 0.00001 0.00001 2.09731 A30 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09642 A31 2.05605 0.00000 0.00000 -0.00002 -0.00002 2.05603 A32 1.69667 0.00000 0.00000 -0.00008 -0.00008 1.69659 A33 1.87766 0.00000 0.00000 0.00002 0.00002 1.87767 A34 1.91638 0.00000 0.00000 0.00001 0.00001 1.91639 D1 -2.25550 0.00000 0.00000 0.00043 0.00043 -2.25507 D2 0.91514 0.00000 0.00000 0.00043 0.00043 0.91557 D3 -0.23527 0.00000 0.00000 0.00044 0.00044 -0.23483 D4 2.93537 0.00000 0.00000 0.00044 0.00044 2.93581 D5 1.89664 0.00000 0.00000 0.00038 0.00038 1.89702 D6 -1.21590 0.00000 0.00000 0.00037 0.00037 -1.21553 D7 0.84790 0.00000 0.00000 -0.00034 -0.00034 0.84757 D8 2.96320 0.00000 0.00000 -0.00033 -0.00033 2.96287 D9 -1.30895 0.00000 0.00000 -0.00034 -0.00034 -1.30928 D10 0.04900 0.00000 0.00000 0.00002 0.00002 0.04902 D11 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11340 D12 -3.12243 0.00000 0.00000 0.00002 0.00002 -3.12240 D13 -0.00165 0.00000 0.00000 0.00001 0.00001 -0.00164 D14 -0.02223 0.00000 0.00000 0.00001 0.00001 -0.02222 D15 3.11714 0.00000 0.00000 0.00000 0.00000 3.11714 D16 -3.13607 0.00000 0.00000 0.00001 0.00001 -3.13606 D17 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D18 1.69477 0.00000 0.00000 -0.00055 -0.00055 1.69423 D19 -2.54673 0.00000 0.00000 -0.00046 -0.00046 -2.54719 D20 -0.40410 0.00000 0.00000 -0.00052 -0.00052 -0.40462 D21 -1.42627 0.00000 0.00000 -0.00053 -0.00053 -1.42680 D22 0.61541 0.00000 0.00000 -0.00044 -0.00044 0.61497 D23 2.75804 0.00000 0.00000 -0.00050 -0.00050 2.75754 D24 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D25 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D26 3.12197 0.00000 0.00000 -0.00001 -0.00001 3.12195 D27 -0.02268 0.00000 0.00000 -0.00002 -0.00002 -0.02270 D28 0.79593 0.00000 0.00000 0.00054 0.00054 0.79647 D29 -1.18450 0.00000 0.00000 0.00056 0.00056 -1.18395 D30 -1.32451 0.00000 0.00000 0.00056 0.00056 -1.32394 D31 2.97825 0.00000 0.00000 0.00058 0.00058 2.97883 D32 2.96081 0.00000 0.00000 0.00051 0.00051 2.96132 D33 0.98038 0.00000 0.00000 0.00053 0.00053 0.98091 D34 -0.00340 0.00000 0.00000 -0.00001 -0.00001 -0.00340 D35 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D36 3.13598 0.00000 0.00000 -0.00002 -0.00002 3.13596 D37 -0.00296 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D38 -0.00022 0.00000 0.00000 -0.00002 -0.00002 -0.00024 D39 3.13925 0.00000 0.00000 -0.00001 -0.00001 3.13924 D40 -3.13876 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D41 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D42 0.00184 0.00000 0.00000 0.00002 0.00002 0.00185 D43 3.14077 0.00000 0.00000 0.00001 0.00001 3.14078 D44 -3.13763 0.00000 0.00000 0.00001 0.00001 -3.13762 D45 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D46 -1.06441 0.00000 0.00000 -0.00013 -0.00013 -1.06454 D47 0.88450 0.00000 0.00000 -0.00014 -0.00014 0.88435 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001624 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-3.097951D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1111 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4271 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4904 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1096 -DE/DX = 0.0 ! ! R10 R(4,17) 1.1082 -DE/DX = 0.0 ! ! R11 R(4,18) 1.823 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3933 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0888 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,18) 1.6873 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8319 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.6796 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.5076 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.1915 -DE/DX = 0.0 ! ! A5 A(6,1,16) 109.3741 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.8548 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7615 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6838 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5341 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9291 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.2004 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.8602 -DE/DX = 0.0 ! ! A13 A(3,4,9) 109.6327 -DE/DX = 0.0 ! ! A14 A(3,4,17) 110.9471 -DE/DX = 0.0 ! ! A15 A(3,4,18) 113.6971 -DE/DX = 0.0 ! ! A16 A(9,4,17) 106.1972 -DE/DX = 0.0 ! ! A17 A(9,4,18) 107.4296 -DE/DX = 0.0 ! ! A18 A(17,4,18) 108.6091 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6638 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8268 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5093 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8184 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6194 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.562 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9033 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0733 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0232 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.7167 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1665 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.1166 -DE/DX = 0.0 ! ! A31 A(1,15,18) 117.8028 -DE/DX = 0.0 ! ! A32 A(4,18,15) 97.2121 -DE/DX = 0.0 ! ! A33 A(4,18,19) 107.5818 -DE/DX = 0.0 ! ! A34 A(15,18,19) 109.8005 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -129.2308 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 52.4336 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -13.4801 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 168.1843 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 108.6696 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -69.6659 -DE/DX = 0.0 ! ! D7 D(2,1,15,18) 48.5813 -DE/DX = 0.0 ! ! D8 D(6,1,15,18) 169.779 -DE/DX = 0.0 ! ! D9 D(16,1,15,18) -74.9971 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 2.8075 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.385 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -178.9018 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0943 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -1.2739 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 178.5989 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.6835 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.1893 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 97.1033 -DE/DX = 0.0 ! ! D19 D(2,3,4,17) -145.9169 -DE/DX = 0.0 ! ! D20 D(2,3,4,18) -23.1534 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) -81.7193 -DE/DX = 0.0 ! ! D22 D(8,3,4,17) 35.2605 -DE/DX = 0.0 ! ! D23 D(8,3,4,18) 158.024 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.0076 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.8326 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 178.8755 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -1.2995 -DE/DX = 0.0 ! ! D28 D(3,4,18,15) 45.6034 -DE/DX = 0.0 ! ! D29 D(3,4,18,19) -67.867 -DE/DX = 0.0 ! ! D30 D(9,4,18,15) -75.8886 -DE/DX = 0.0 ! ! D31 D(9,4,18,19) 170.6409 -DE/DX = 0.0 ! ! D32 D(17,4,18,15) 169.642 -DE/DX = 0.0 ! ! D33 D(17,4,18,19) 56.1715 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.1945 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.9576 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.6784 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1694 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.0126 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.8656 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.8377 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.0405 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.1052 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.9531 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.773 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0749 -DE/DX = 0.0 ! ! D46 D(1,15,18,4) -60.9863 -DE/DX = 0.0 ! ! D47 D(1,15,18,19) 50.678 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8O2S1|AD5215|29-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.3861711857,1.6457614308,0.2438635387|C,-0. 7729492665,0.6874652136,0.1813486324|C,-0.6293288442,-0.7087148778,0.1 233063043|C,0.6951438859,-1.389961223,0.1789440392|H,-2.1732896293,2.3 372537658,0.1858982359|H,0.2739692013,2.3763958849,1.0733748699|C,-2.0 596582827,1.2540847701,0.1462163109|C,-1.781171609,-1.5150227157,0.032 8220964|H,0.8986267332,-1.7252207627,1.2169141989|C,-3.0515752973,-0.9 438497447,0.0005120955|C,-3.1928254254,0.4478079388,0.0585593935|H,-1. 677639607,-2.5978544227,-0.0153271007|H,-3.9334001082,-1.5783895599,-0 .0717721222|H,-4.1834197117,0.8976647925,0.0328022909|O,1.6437797059,1 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:21:19 2017.